Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_carbontetrachloride.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_carbontetrachloride.log Initial command: /opt/g16/l1.exe "/tmp/Gau-121730.inp" -scrdir="/tmp/" Default is to use a total of 6 processors: 6 via shared-memory 1 via Linda Entering Link 1 = /opt/g16/l1.exe PID= 121732. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 5-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apfd/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solv ent=carbontetrachloride) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=11,74=-44,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=11/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=11,74=-44,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=11/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.73495 -1.69416 2.61963 F -3.55083 -0.92746 1.7826 F -6.9686 -0.87903 -1.42288 O -0.77211 0.22849 -1.24192 N -2.07894 1.97987 0.73694 N 1.54102 -1.09322 0.26208 N -1.8056 2.68128 -0.38372 N -3.65712 3.49345 0.62114 N 8.56325 1.0303 -1.71228 C -1.48856 -0.23737 -0.12619 C -0.88273 -1.61234 0.2827 C -1.33122 0.78117 1.03062 C -2.97135 -0.42136 -0.46303 C -0.80282 -2.55515 -0.91906 C 0.47415 -1.44722 0.90459 C -3.93106 -0.75417 0.49212 C -3.426 -0.25301 -1.77171 C 2.63471 -0.98964 1.08808 C -5.27637 -0.9129 0.20201 C -4.7658 -0.40398 -2.11496 C -3.19237 2.46682 1.30939 C 2.38472 -1.2762 2.40745 C -5.67323 -0.73103 -1.1167 C 3.91744 -0.57514 0.50777 C -2.77983 3.57781 -0.40452 C 5.11809 -0.65709 1.22725 C 3.94366 -0.07831 -0.80365 C 6.31368 -0.24421 0.66109 C 5.13518 0.33577 -1.37892 C 6.32884 0.25747 -0.64836 C 7.56079 0.68351 -1.23591 H -1.55416 -2.03445 1.03896 H -0.27258 1.03501 1.12618 H -1.69307 0.38242 1.97737 H -0.11698 -2.14642 -1.66233 H -1.7884 -2.67819 -1.37604 H -0.43772 -3.53708 -0.60664 H -0.95079 1.18588 -1.311 H -2.6909 -0.00353 -2.52914 H -5.98923 -1.1667 0.97781 H -5.11177 -0.27154 -3.13428 H -3.61419 2.04769 2.21202 H 3.06514 -1.25256 3.24705 H -2.84868 4.32009 -1.18728 H 5.12369 -1.06093 2.23532 H 3.01099 -0.02334 -1.35574 H 7.24184 -0.31141 1.21977 H 5.15247 0.72293 -2.39289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7522 estimate D2E/DX2 ! ! R2 R(1,22) 1.7151 estimate D2E/DX2 ! ! R3 R(2,16) 1.3564 estimate D2E/DX2 ! ! R4 R(3,23) 1.3393 estimate D2E/DX2 ! ! R5 R(4,10) 1.4054 estimate D2E/DX2 ! ! R6 R(4,38) 0.9764 estimate D2E/DX2 ! ! R7 R(5,7) 1.35 estimate D2E/DX2 ! ! R8 R(5,12) 1.443 estimate D2E/DX2 ! ! R9 R(5,21) 1.3433 estimate D2E/DX2 ! ! R10 R(6,15) 1.2947 estimate D2E/DX2 ! ! R11 R(6,18) 1.3745 estimate D2E/DX2 ! ! R12 R(7,25) 1.3241 estimate D2E/DX2 ! ! R13 R(8,21) 1.3205 estimate D2E/DX2 ! ! R14 R(8,25) 1.3523 estimate D2E/DX2 ! ! R15 R(9,31) 1.1628 estimate D2E/DX2 ! ! R16 R(10,11) 1.5572 estimate D2E/DX2 ! ! R17 R(10,12) 1.5493 estimate D2E/DX2 ! ! R18 R(10,13) 1.5317 estimate D2E/DX2 ! ! R19 R(11,14) 1.5295 estimate D2E/DX2 ! ! R20 R(11,15) 1.5017 estimate D2E/DX2 ! ! R21 R(11,32) 1.0959 estimate D2E/DX2 ! ! R22 R(12,33) 1.0928 estimate D2E/DX2 ! ! R23 R(12,34) 1.0892 estimate D2E/DX2 ! ! R24 R(13,16) 1.3943 estimate D2E/DX2 ! ! R25 R(13,17) 1.3956 estimate D2E/DX2 ! ! R26 R(14,35) 1.0908 estimate D2E/DX2 ! ! R27 R(14,36) 1.0933 estimate D2E/DX2 ! ! R28 R(14,37) 1.0932 estimate D2E/DX2 ! ! R29 R(16,19) 1.3854 estimate D2E/DX2 ! ! R30 R(17,20) 1.3913 estimate D2E/DX2 ! ! R31 R(17,39) 1.0846 estimate D2E/DX2 ! ! R32 R(18,22) 1.3731 estimate D2E/DX2 ! ! R33 R(18,24) 1.4676 estimate D2E/DX2 ! ! R34 R(19,23) 1.3891 estimate D2E/DX2 ! ! R35 R(19,40) 1.0837 estimate D2E/DX2 ! ! R36 R(20,23) 1.3881 estimate D2E/DX2 ! ! R37 R(20,41) 1.0846 estimate D2E/DX2 ! ! R38 R(21,42) 1.0809 estimate D2E/DX2 ! ! R39 R(22,43) 1.0809 estimate D2E/DX2 ! ! R40 R(24,26) 1.4021 estimate D2E/DX2 ! ! R41 R(24,27) 1.4026 estimate D2E/DX2 ! ! R42 R(25,44) 1.0809 estimate D2E/DX2 ! ! R43 R(26,28) 1.3858 estimate D2E/DX2 ! ! R44 R(26,45) 1.086 estimate D2E/DX2 ! ! R45 R(27,29) 1.3864 estimate D2E/DX2 ! ! R46 R(27,46) 1.0852 estimate D2E/DX2 ! ! R47 R(28,30) 1.4023 estimate D2E/DX2 ! ! R48 R(28,47) 1.0854 estimate D2E/DX2 ! ! R49 R(29,30) 1.4017 estimate D2E/DX2 ! ! R50 R(29,48) 1.0855 estimate D2E/DX2 ! ! R51 R(30,31) 1.4298 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.2976 estimate D2E/DX2 ! ! A2 A(10,4,38) 106.733 estimate D2E/DX2 ! ! A3 A(7,5,12) 119.7108 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.4647 estimate D2E/DX2 ! ! A5 A(12,5,21) 130.0826 estimate D2E/DX2 ! ! A6 A(15,6,18) 112.2135 estimate D2E/DX2 ! ! A7 A(5,7,25) 102.4651 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.4445 estimate D2E/DX2 ! ! A9 A(4,10,11) 107.627 estimate D2E/DX2 ! ! A10 A(4,10,12) 108.8488 estimate D2E/DX2 ! ! A11 A(4,10,13) 111.0233 estimate D2E/DX2 ! ! A12 A(11,10,12) 110.1771 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.1671 estimate D2E/DX2 ! ! A14 A(12,10,13) 109.967 estimate D2E/DX2 ! ! A15 A(10,11,14) 110.9953 estimate D2E/DX2 ! ! A16 A(10,11,15) 111.2962 estimate D2E/DX2 ! ! A17 A(10,11,32) 106.4366 estimate D2E/DX2 ! ! A18 A(14,11,15) 110.2398 estimate D2E/DX2 ! ! A19 A(14,11,32) 109.6817 estimate D2E/DX2 ! ! A20 A(15,11,32) 108.069 estimate D2E/DX2 ! ! A21 A(5,12,10) 109.9704 estimate D2E/DX2 ! ! A22 A(5,12,33) 109.0751 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.9924 estimate D2E/DX2 ! ! A24 A(10,12,33) 108.4432 estimate D2E/DX2 ! ! A25 A(10,12,34) 111.9996 estimate D2E/DX2 ! ! A26 A(33,12,34) 109.3211 estimate D2E/DX2 ! ! A27 A(10,13,16) 122.9816 estimate D2E/DX2 ! ! A28 A(10,13,17) 120.4713 estimate D2E/DX2 ! ! A29 A(16,13,17) 116.5468 estimate D2E/DX2 ! ! A30 A(11,14,35) 109.7092 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.5286 estimate D2E/DX2 ! ! A32 A(11,14,37) 110.2772 estimate D2E/DX2 ! ! A33 A(35,14,36) 108.9141 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.7427 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.6282 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.6781 estimate D2E/DX2 ! ! A37 A(1,15,11) 121.6225 estimate D2E/DX2 ! ! A38 A(6,15,11) 124.6866 estimate D2E/DX2 ! ! A39 A(2,16,13) 119.2923 estimate D2E/DX2 ! ! A40 A(2,16,19) 117.181 estimate D2E/DX2 ! ! A41 A(13,16,19) 123.525 estimate D2E/DX2 ! ! A42 A(13,17,20) 122.1391 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.5043 estimate D2E/DX2 ! ! A44 A(20,17,39) 120.3551 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.636 estimate D2E/DX2 ! ! A46 A(6,18,24) 118.629 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.7266 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.467 estimate D2E/DX2 ! ! A49 A(16,19,40) 121.0442 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.4886 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.5324 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.7237 estimate D2E/DX2 ! ! A53 A(23,20,41) 119.7438 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.5751 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.5988 estimate D2E/DX2 ! ! A56 A(8,21,42) 126.8257 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.1735 estimate D2E/DX2 ! ! A58 A(1,22,43) 120.9801 estimate D2E/DX2 ! ! A59 A(18,22,43) 128.8419 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.6133 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.5977 estimate D2E/DX2 ! ! A62 A(19,23,20) 121.7889 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.9397 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.0824 estimate D2E/DX2 ! ! A65 A(26,24,27) 118.9777 estimate D2E/DX2 ! ! A66 A(7,25,8) 115.0341 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.546 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.4182 estimate D2E/DX2 ! ! A69 A(24,26,28) 120.7786 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.1642 estimate D2E/DX2 ! ! A71 A(28,26,45) 119.0511 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.6516 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.5242 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.8241 estimate D2E/DX2 ! ! A75 A(26,28,30) 119.8276 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.5987 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.5725 estimate D2E/DX2 ! ! A78 A(27,29,30) 119.9299 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.518 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.5521 estimate D2E/DX2 ! ! A81 A(28,30,29) 119.8323 estimate D2E/DX2 ! ! A82 A(28,30,31) 119.9738 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.1936 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.93 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 179.9563 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.3126 estimate D2E/DX2 ! ! D2 D(22,1,15,11) -178.4482 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.3072 estimate D2E/DX2 ! ! D4 D(15,1,22,43) 178.9781 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -162.0821 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -42.6828 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 78.4995 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 172.0506 estimate D2E/DX2 ! ! D9 D(21,5,7,25) 0.9479 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -58.4642 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 60.34 estimate D2E/DX2 ! ! D12 D(7,5,12,34) 179.0508 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 110.5485 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -130.6473 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -11.9365 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -1.3838 estimate D2E/DX2 ! ! D17 D(7,5,21,42) 178.8266 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -171.2719 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 8.9385 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.2226 estimate D2E/DX2 ! ! D21 D(18,6,15,11) 178.4942 estimate D2E/DX2 ! ! D22 D(15,6,18,22) -0.0239 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.0404 estimate D2E/DX2 ! ! D24 D(5,7,25,8) -0.2411 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.2964 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 1.1397 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -179.0817 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.5518 estimate D2E/DX2 ! ! D29 D(21,8,25,44) 179.9204 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -51.4455 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 71.7367 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -170.7422 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -169.9947 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -46.8125 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 70.7086 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 69.1488 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -167.6689 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -50.1478 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 71.4399 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -47.7515 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -168.4755 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -170.7626 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 70.046 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -50.678 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -50.3866 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -169.5781 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 69.698 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -173.8795 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 5.8822 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 67.6279 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -112.6104 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -53.3567 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 126.4051 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 63.9486 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -56.1712 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -176.3013 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -59.8393 estimate D2E/DX2 ! ! D58 D(15,11,14,36) -179.9592 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 59.9108 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -178.719 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 61.1612 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -58.9689 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 108.2859 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -70.3339 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -128.1007 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 53.2795 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -8.2412 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 173.139 estimate D2E/DX2 ! ! D69 D(10,13,16,2) -0.0514 estimate D2E/DX2 ! ! D70 D(10,13,16,19) 179.4688 estimate D2E/DX2 ! ! D71 D(17,13,16,2) -179.8218 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.3016 estimate D2E/DX2 ! ! D73 D(10,13,17,20) -179.6215 estimate D2E/DX2 ! ! D74 D(10,13,17,39) 0.8144 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.155 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.409 estimate D2E/DX2 ! ! D77 D(2,16,19,23) 179.7242 estimate D2E/DX2 ! ! D78 D(2,16,19,40) -0.1144 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.1945 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.644 estimate D2E/DX2 ! ! D81 D(13,17,20,23) 0.0858 estimate D2E/DX2 ! ! D82 D(13,17,20,41) 179.9987 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.6377 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.4494 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.2584 estimate D2E/DX2 ! ! D86 D(6,18,22,43) -178.9549 estimate D2E/DX2 ! ! D87 D(24,18,22,1) 179.1813 estimate D2E/DX2 ! ! D88 D(24,18,22,43) -0.032 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -169.2904 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 10.9139 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 11.8251 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -167.9707 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.9928 estimate D2E/DX2 ! ! D94 D(16,19,23,20) 0.0683 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.1695 estimate D2E/DX2 ! ! D96 D(40,19,23,20) 179.906 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.8734 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.2028 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0413 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.8825 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.2355 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 1.6721 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.5605 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -178.5319 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.3126 estimate D2E/DX2 ! ! D106 D(18,24,27,46) -0.5391 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.4893 estimate D2E/DX2 ! ! D108 D(26,24,27,46) 179.659 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.2435 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.8365 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 178.8588 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.7342 estimate D2E/DX2 ! ! D113 D(24,27,29,30) 0.103 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.8012 estimate D2E/DX2 ! ! D115 D(46,27,29,30) 179.9512 estimate D2E/DX2 ! ! D116 D(46,27,29,48) 0.047 estimate D2E/DX2 ! ! D117 D(26,28,30,29) -0.1511 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.9582 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.4461 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.361 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.221 estimate D2E/DX2 ! ! D122 D(27,29,30,31) -179.9724 estimate D2E/DX2 ! ! D123 D(48,29,30,28) -179.8739 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0673 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.734949 -1.694159 2.619628 2 9 0 -3.550832 -0.927455 1.782602 3 9 0 -6.968598 -0.879033 -1.422878 4 8 0 -0.772109 0.228489 -1.241917 5 7 0 -2.078944 1.979870 0.736941 6 7 0 1.541016 -1.093218 0.262082 7 7 0 -1.805604 2.681276 -0.383723 8 7 0 -3.657115 3.493452 0.621137 9 7 0 8.563254 1.030296 -1.712280 10 6 0 -1.488555 -0.237370 -0.126192 11 6 0 -0.882726 -1.612338 0.282696 12 6 0 -1.331223 0.781174 1.030620 13 6 0 -2.971351 -0.421358 -0.463025 14 6 0 -0.802818 -2.555147 -0.919062 15 6 0 0.474147 -1.447218 0.904591 16 6 0 -3.931064 -0.754172 0.492121 17 6 0 -3.426000 -0.253013 -1.771714 18 6 0 2.634706 -0.989638 1.088075 19 6 0 -5.276368 -0.912896 0.202012 20 6 0 -4.765797 -0.403983 -2.114964 21 6 0 -3.192374 2.466820 1.309388 22 6 0 2.384721 -1.276199 2.407451 23 6 0 -5.673226 -0.731025 -1.116699 24 6 0 3.917443 -0.575143 0.507771 25 6 0 -2.779828 3.577809 -0.404520 26 6 0 5.118090 -0.657088 1.227253 27 6 0 3.943664 -0.078308 -0.803653 28 6 0 6.313681 -0.244213 0.661086 29 6 0 5.135179 0.335768 -1.378919 30 6 0 6.328836 0.257466 -0.648361 31 6 0 7.560791 0.683506 -1.235907 32 1 0 -1.554156 -2.034451 1.038962 33 1 0 -0.272584 1.035013 1.126183 34 1 0 -1.693073 0.382415 1.977368 35 1 0 -0.116982 -2.146416 -1.662332 36 1 0 -1.788403 -2.678189 -1.376038 37 1 0 -0.437724 -3.537080 -0.606636 38 1 0 -0.950788 1.185879 -1.310999 39 1 0 -2.690904 -0.003532 -2.529137 40 1 0 -5.989233 -1.166697 0.977811 41 1 0 -5.111774 -0.271539 -3.134282 42 1 0 -3.614188 2.047688 2.212020 43 1 0 3.065143 -1.252562 3.247046 44 1 0 -2.848681 4.320088 -1.187283 45 1 0 5.123687 -1.060929 2.235321 46 1 0 3.010993 -0.023339 -1.355740 47 1 0 7.241843 -0.311407 1.219765 48 1 0 5.152475 0.722925 -2.392891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433550 0.000000 3 F 8.737901 4.685997 0.000000 4 O 4.569390 4.266758 6.297287 0.000000 5 N 4.996098 3.422338 6.061919 2.948056 0.000000 6 N 2.562986 5.316613 8.677471 3.059325 4.772156 7 N 5.883788 4.556504 6.357055 2.796564 1.350027 8 N 7.084878 4.572168 5.853421 4.738588 2.189741 9 N 9.352563 12.759235 15.651445 9.381532 10.961604 10 C 3.821745 2.893562 5.667804 1.405404 2.451471 11 C 2.843381 3.136490 6.362748 2.392765 3.813297 12 C 3.594619 2.900268 6.368354 2.404682 1.442985 13 C 4.985923 2.373768 4.136275 2.421908 2.828817 14 C 3.953271 4.183294 6.409371 2.802465 4.993718 15 C 1.752241 4.152290 7.818849 2.994770 4.276834 16 C 5.213592 1.356446 3.592969 3.735172 3.311385 17 C 6.218865 3.619892 3.614359 2.748757 3.618519 18 C 2.539898 6.224718 9.926760 4.303381 5.582094 19 C 6.526191 2.340075 2.346286 4.865803 4.344855 20 C 7.371507 4.115967 2.357326 4.136638 4.586425 21 C 5.869782 3.445798 5.737585 4.168569 1.343333 22 C 1.715068 5.978532 10.115025 5.054458 5.772079 23 C 7.480139 3.598484 1.339269 4.995728 4.868654 24 C 3.980001 7.584487 11.060092 5.069431 6.522060 25 C 7.020881 5.067085 6.200507 3.993759 2.085085 26 C 4.714462 8.690899 12.375802 6.447906 7.680576 27 C 4.962427 7.973533 10.959109 4.746021 6.548384 28 C 6.087732 9.951544 13.459749 7.352094 8.682652 29 C 6.282595 9.329402 12.164666 5.909850 7.695681 30 C 6.766104 10.243118 13.368368 7.125768 8.693475 31 C 8.192104 11.626468 14.614364 8.345316 9.924575 32 H 2.802553 2.401074 6.059029 3.306797 4.059728 33 H 3.270150 3.876735 7.416056 2.551059 2.075380 34 H 3.258826 2.281439 6.401882 3.351964 2.058985 35 H 4.389249 5.014455 6.971961 2.499223 5.160624 36 H 4.827108 4.018486 5.483938 3.082145 5.123144 37 H 3.896190 4.712753 7.098153 3.833393 5.910629 38 H 5.156177 4.560348 6.363208 0.976368 2.469254 39 H 6.411277 4.492683 4.504329 2.322185 3.869838 40 H 6.941787 2.578900 2.608681 5.838846 5.024864 41 H 8.325593 5.200242 2.597258 4.760648 5.408629 42 H 5.751744 3.006641 5.747195 4.828724 2.130125 43 H 2.453256 6.783909 11.073557 6.088416 6.573498 44 H 7.969074 6.070415 6.637777 4.588716 3.125980 45 H 4.450808 8.687350 12.634827 6.965213 7.960496 46 H 4.876020 7.329677 10.016434 3.793183 5.856588 47 H 6.797889 10.824885 14.465213 8.400880 9.610418 48 H 7.105081 9.793163 12.264893 6.055568 7.979297 6 7 8 9 10 6 N 0.000000 7 N 5.085640 0.000000 8 N 6.941688 2.257757 0.000000 9 N 7.597318 10.583195 12.682641 0.000000 10 C 3.171992 2.947090 4.379519 10.254829 0.000000 11 C 2.478797 4.441952 5.820727 10.009495 1.557163 12 C 3.514791 2.415738 3.596373 10.270649 1.549322 13 C 4.619376 3.315357 4.119638 11.692521 1.531663 14 C 3.004313 5.358385 6.863292 10.060214 2.543810 15 C 1.294737 4.888914 6.446541 8.855492 2.525558 16 C 5.487397 4.133641 4.258404 12.812170 2.572012 17 C 5.432635 3.627982 4.451421 12.057886 2.541984 18 C 1.374464 5.946272 7.739712 6.860744 4.363672 19 C 6.820033 5.030642 4.713125 14.105873 3.861552 20 C 6.775049 4.612891 4.889317 13.412044 3.837094 21 C 6.014624 2.199033 1.320472 12.222474 3.503788 22 C 2.312559 6.403990 7.902169 7.776013 4.743499 23 C 7.353741 5.209564 4.993094 14.357379 4.328541 24 C 2.444621 6.644719 8.598851 5.393479 5.453514 25 C 6.397855 1.324129 1.352302 11.698956 4.037381 26 C 3.730579 7.853500 9.726180 4.832936 6.756903 27 C 2.817543 6.391066 8.518177 4.836860 5.476610 28 C 4.863984 8.693268 10.648404 3.509675 7.841858 29 C 4.201535 7.393666 9.553828 3.513573 6.765476 30 C 5.057319 8.491996 10.573668 2.592646 7.850422 31 C 6.452783 9.614919 11.712635 1.162810 9.163522 32 H 3.327094 4.932073 5.929142 10.923552 2.142752 33 H 2.926633 2.709271 4.213555 9.280567 2.160090 34 H 3.947028 3.297298 3.921145 10.919043 2.202482 35 H 2.749828 5.271897 7.039523 9.243403 2.808095 36 H 4.034923 5.450583 6.750551 11.001033 2.758554 37 H 3.262291 6.370929 7.829450 10.153865 3.496163 38 H 3.725313 1.956211 4.047499 9.523772 1.928367 39 H 5.185313 3.548908 4.804861 11.331025 2.697122 40 H 7.564543 5.844948 5.223311 14.961225 4.726370 41 H 7.514656 5.216843 5.513108 13.810259 4.709298 42 H 6.343790 3.226498 2.150113 12.834536 3.899621 43 H 3.355349 7.237523 8.637639 7.748263 5.757214 44 H 7.118566 2.102242 2.146456 11.888255 4.873016 45 H 4.090262 8.299311 10.022498 5.638031 7.069423 46 H 2.433685 5.608865 7.793557 5.662585 4.669425 47 H 5.833336 9.663520 11.559524 3.484707 8.833851 48 H 4.836310 7.502450 9.714374 3.491579 7.082610 11 12 13 14 15 11 C 0.000000 12 C 2.547438 0.000000 13 C 2.517318 2.523307 0.000000 14 C 1.529541 3.900194 3.076290 0.000000 15 C 1.501706 2.870710 3.846325 2.486736 0.000000 16 C 3.173747 3.066992 1.394316 3.875677 4.478429 17 C 3.540707 3.648384 1.395605 3.592759 4.878512 18 C 3.661792 4.343693 5.844376 4.277381 2.216091 19 C 4.449699 4.372715 2.448875 4.895554 5.817864 20 C 4.720925 4.805788 2.439107 4.665071 6.137024 21 C 4.798760 2.526459 3.395861 5.991337 5.378376 22 C 3.912005 4.465052 6.136603 4.781402 2.436828 23 C 5.067929 5.074516 2.797018 5.204551 6.510664 24 C 4.916102 5.446234 6.958561 5.313862 3.574111 25 C 5.568562 3.461105 4.004178 6.464246 6.128052 26 C 6.149348 6.610666 8.267507 6.577724 4.721718 27 C 5.179521 5.650460 6.931893 5.355104 4.102385 28 C 7.335068 7.722210 9.354508 7.647342 5.967133 29 C 6.539974 6.915101 8.193164 6.620322 5.488048 30 C 7.507973 7.859373 9.326770 7.671021 6.292455 31 C 8.880880 9.176851 10.618102 8.974365 7.703391 32 H 1.095872 2.824449 2.620396 2.160901 2.115871 33 H 2.844681 1.092833 3.453975 4.165744 2.601573 34 H 2.740003 1.089163 2.869767 4.220324 3.032367 35 H 2.157484 4.158985 3.544233 1.090817 2.725327 36 H 2.169721 4.238892 2.706704 1.093318 3.440304 37 H 2.166465 4.703856 4.018409 1.093204 2.735478 38 H 3.220949 2.406594 2.717526 3.764410 3.724578 39 H 3.710009 3.890548 2.126511 3.559206 4.887971 40 H 5.172832 5.049163 3.426244 5.694280 6.469879 41 H 5.599851 5.722515 3.426291 5.356227 6.992655 42 H 4.957718 2.865605 3.696660 6.236471 5.535180 43 H 4.949998 5.326975 7.134058 5.832178 3.498321 44 H 6.420241 4.443612 4.798011 7.178186 6.977030 45 H 6.339858 6.819862 8.556855 6.877956 4.851627 46 H 4.513362 5.019641 6.061666 4.598466 3.684035 47 H 8.281252 8.644476 10.351483 8.621225 6.869579 48 H 7.002562 7.332268 8.427948 6.955821 6.121247 16 17 18 19 20 16 C 0.000000 17 C 2.373015 0.000000 18 C 6.596965 6.741896 0.000000 19 C 1.385352 2.784762 7.960910 0.000000 20 C 2.759765 1.391283 8.085165 2.426531 0.000000 21 C 3.404171 4.116462 6.778712 4.122110 4.737442 22 C 6.620434 7.230270 1.373085 7.980491 8.505463 23 C 2.371490 2.389051 8.599398 1.389090 1.388134 24 C 7.850564 7.695841 1.467642 9.205092 9.072304 25 C 4.571145 4.118489 7.239240 5.173686 4.767007 26 C 9.079484 9.064136 2.509413 10.448029 10.436748 27 C 8.009192 7.435026 2.474374 9.312190 8.813643 28 C 10.258821 10.038923 3.777941 11.618396 11.423082 29 C 9.321240 8.590386 3.754348 10.604660 9.955818 30 C 10.372543 9.832565 4.268147 11.695026 11.210679 31 C 11.709643 11.039644 5.697948 13.015712 12.405650 32 H 2.754604 3.818013 4.317477 3.976586 4.787516 33 H 4.121613 4.472231 3.543021 5.448513 5.724046 34 H 2.916572 4.178806 4.626342 4.203537 5.177570 35 H 4.596437 3.813993 4.058899 5.622865 4.985221 36 H 3.432616 2.952924 5.337317 4.215733 3.818756 37 H 4.599486 4.590457 4.336050 5.563518 5.551898 38 H 3.987115 2.899887 4.831583 5.040308 4.210501 39 H 3.351038 1.084572 6.512968 3.869204 2.153388 40 H 2.154561 3.868445 8.626461 1.083723 3.412299 41 H 3.844192 2.167664 8.851662 3.401366 1.084551 42 H 3.302860 4.604213 7.038272 3.945635 5.104869 43 H 7.535577 8.265712 2.217106 8.886417 9.528634 44 H 5.453445 4.646301 7.964796 5.933627 5.181966 45 H 9.226124 9.476614 2.741584 10.597991 10.823976 46 H 7.220863 6.454507 2.654724 8.479284 7.823028 47 H 11.205327 11.079496 4.658653 12.573910 12.462440 48 H 9.644469 8.656128 4.624841 10.870612 9.985954 21 22 23 24 25 21 C 0.000000 22 C 6.805874 0.000000 23 C 4.718764 8.811774 0.000000 24 C 7.774679 2.539587 9.728522 0.000000 25 C 2.083740 7.625034 5.238798 7.933015 0.000000 26 C 8.878590 3.040966 11.043192 1.402114 9.109014 27 C 7.865472 3.765161 9.644097 1.402628 7.663670 28 C 9.906315 4.421709 12.127796 2.423835 9.921455 29 C 9.006471 4.949753 10.864089 2.423270 8.608578 30 C 9.968323 5.219785 12.051803 2.800838 9.698036 31 C 11.193270 6.626176 13.309933 4.230673 10.770172 32 H 4.797742 4.238214 4.828305 5.687718 5.923122 33 H 3.257117 3.747615 6.108710 4.531155 3.885246 34 H 2.653082 4.423164 5.162811 5.878309 4.130977 35 H 6.290557 4.855814 5.759592 4.843019 6.437359 36 H 5.971077 5.804768 4.353223 6.366178 6.408142 37 H 6.877940 4.707706 5.961928 5.383535 7.493193 38 H 3.678579 5.569050 5.100362 5.487148 3.144586 39 H 4.592209 7.193855 3.379123 7.295190 4.165082 40 H 4.597261 8.495821 2.162555 9.935447 5.892492 41 H 5.561377 9.376438 2.144061 9.740815 5.263749 42 H 1.080899 6.861000 4.800131 8.155316 3.143837 43 H 7.532917 1.080950 9.781276 2.947701 8.416062 44 H 3.128273 8.463394 5.787640 8.521557 1.080943 45 H 9.080707 2.752799 11.310093 2.162277 9.536886 46 H 7.196219 4.015405 8.716285 2.144484 6.885252 47 H 10.798123 5.092451 13.131418 3.410004 10.871899 48 H 9.294329 5.890691 10.997201 3.409417 8.661721 26 27 28 29 30 26 C 0.000000 27 C 2.416370 0.000000 28 C 1.385803 2.791051 0.000000 29 C 2.788940 1.386397 2.426286 0.000000 30 C 2.412518 2.413691 1.402342 1.401664 0.000000 31 C 3.719024 3.721668 2.452454 2.454581 1.429837 32 H 6.815530 6.119457 8.077784 7.497419 8.381021 33 H 5.650910 4.768700 6.725446 6.000698 6.879850 34 H 6.930742 6.302313 8.138389 7.608670 8.441628 35 H 6.162287 4.637159 7.097188 5.816077 6.953802 36 H 7.652556 6.320095 8.701602 7.551154 8.662399 37 H 6.521087 5.585560 7.617845 6.830272 7.758006 38 H 6.831583 5.080475 7.662036 6.145429 7.368444 39 H 8.690109 6.855682 9.556045 7.917430 9.217437 40 H 11.121805 10.149909 12.341515 11.470140 12.506298 41 H 11.127522 9.352547 12.039377 10.413941 11.719522 42 H 9.194469 8.410426 10.306347 9.611292 10.500019 43 H 2.940875 4.307997 4.272816 5.311063 5.301516 44 H 9.699057 8.101173 10.401836 8.924884 10.050978 45 H 1.085965 3.404903 2.135726 3.874742 3.392075 46 H 3.393133 1.085217 3.876096 2.154452 3.404015 47 H 2.151715 3.876408 1.085413 3.407349 2.155712 48 H 3.874411 2.151482 3.407423 1.085509 2.154962 31 32 33 34 35 31 C 0.000000 32 H 9.779805 0.000000 33 H 8.189310 3.327408 0.000000 34 H 9.800500 2.596372 1.779941 0.000000 35 H 8.193808 3.061861 4.233381 4.703878 0.000000 36 H 9.936199 2.510278 4.727228 4.541114 1.777187 37 H 9.065626 2.492450 4.892235 4.859570 1.775195 38 H 8.526722 4.031984 2.534280 3.465530 3.452949 39 H 10.355758 4.260066 4.504244 4.631761 3.459534 40 H 13.853770 4.519585 6.127774 4.675024 6.512568 41 H 12.849507 5.760249 6.578480 6.184185 5.534415 42 H 11.774097 4.720557 3.656620 2.553209 6.695638 43 H 6.637475 5.179277 4.568532 5.189013 5.918352 44 H 11.026523 6.856539 4.772852 5.182250 7.035874 45 H 4.586061 6.853656 5.894311 6.972661 6.620770 46 H 4.605937 5.533512 4.249933 5.779488 3.792846 47 H 2.668690 8.964997 7.634672 8.993780 8.113325 48 H 2.672106 8.022446 6.473990 8.128754 6.044337 36 37 38 39 40 36 H 0.000000 37 H 1.775952 0.000000 38 H 3.954346 4.802677 0.000000 39 H 3.049252 4.610726 2.434453 0.000000 40 H 5.046998 6.240869 6.013251 4.952839 0.000000 41 H 4.464099 6.236946 4.770978 2.509709 4.298901 42 H 6.208185 7.016009 4.499786 5.247716 4.182868 43 H 6.852899 5.686824 6.545951 8.249633 9.334802 44 H 7.080657 8.239233 3.666138 4.529807 6.682478 45 H 7.964574 6.718433 7.384022 9.213359 11.184342 46 H 5.484783 4.980078 4.142453 5.821416 9.367860 47 H 9.689437 8.527394 8.704357 10.621135 13.260899 48 H 7.795983 7.251805 6.215677 7.878128 11.792793 41 42 43 44 45 41 H 0.000000 42 H 6.017019 0.000000 43 H 10.418528 7.521728 0.000000 44 H 5.476809 4.159936 9.256944 0.000000 45 H 11.585354 9.274400 2.301720 10.209222 0.000000 46 H 8.318904 7.804556 4.764406 7.295856 4.293692 47 H 13.098518 11.153623 4.737137 11.360603 2.465709 48 H 10.338928 9.990725 6.329960 8.855031 4.960172 46 47 48 46 H 0.000000 47 H 4.961482 0.000000 48 H 2.493700 4.299603 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2860027 0.0634794 0.0605817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.6389609036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3115.5845503677 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40759788. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2688. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2970 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2688. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2462 998. Error on total polarization charges = 0.00598 SCF Done: E(RAPFD) = -1794.25371488 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01487 -24.78065 -24.76777 -19.19692 -14.47636 Alpha occ. eigenvalues -- -14.41245 -14.38243 -14.37377 -14.37278 -10.31897 Alpha occ. eigenvalues -- -10.31478 -10.30264 -10.29332 -10.28940 -10.27164 Alpha occ. eigenvalues -- -10.27089 -10.26679 -10.26365 -10.25923 -10.25711 Alpha occ. eigenvalues -- -10.24991 -10.24688 -10.24309 -10.24133 -10.24037 Alpha occ. eigenvalues -- -10.23685 -10.23681 -10.23654 -10.23086 -10.23053 Alpha occ. eigenvalues -- -10.20506 -8.03130 -5.97772 -5.97412 -5.97140 Alpha occ. eigenvalues -- -1.26456 -1.25674 -1.12307 -1.06162 -1.00375 Alpha occ. eigenvalues -- -0.94128 -0.92817 -0.90223 -0.89863 -0.87795 Alpha occ. eigenvalues -- -0.84852 -0.83164 -0.81889 -0.79300 -0.78594 Alpha occ. eigenvalues -- -0.78451 -0.76616 -0.74858 -0.69252 -0.67513 Alpha occ. eigenvalues -- -0.65857 -0.65765 -0.65626 -0.64379 -0.62494 Alpha occ. eigenvalues -- -0.61821 -0.60666 -0.58459 -0.57455 -0.56460 Alpha occ. eigenvalues -- -0.55893 -0.55487 -0.53716 -0.53422 -0.51552 Alpha occ. eigenvalues -- -0.51217 -0.50159 -0.49405 -0.48948 -0.48338 Alpha occ. eigenvalues -- -0.47976 -0.47198 -0.46577 -0.46201 -0.45671 Alpha occ. eigenvalues -- -0.45147 -0.44913 -0.44764 -0.44434 -0.43756 Alpha occ. eigenvalues -- -0.42798 -0.41786 -0.41364 -0.40595 -0.40353 Alpha occ. eigenvalues -- -0.38980 -0.38638 -0.38295 -0.37687 -0.37591 Alpha occ. eigenvalues -- -0.37329 -0.37256 -0.36906 -0.36290 -0.35957 Alpha occ. eigenvalues -- -0.34206 -0.33919 -0.31657 -0.31128 -0.30465 Alpha occ. eigenvalues -- -0.30199 -0.29460 -0.28803 -0.28427 -0.28177 Alpha occ. eigenvalues -- -0.27570 -0.26188 -0.24066 Alpha virt. eigenvalues -- -0.06608 -0.03334 -0.01997 -0.01699 -0.00937 Alpha virt. eigenvalues -- -0.00486 0.00826 0.03655 0.03715 0.04281 Alpha virt. eigenvalues -- 0.07799 0.08422 0.09864 0.10615 0.10762 Alpha virt. eigenvalues -- 0.12093 0.12530 0.12817 0.13519 0.14262 Alpha virt. eigenvalues -- 0.14507 0.15041 0.15179 0.15449 0.16610 Alpha virt. eigenvalues -- 0.17005 0.17188 0.17418 0.18093 0.18244 Alpha virt. eigenvalues -- 0.18726 0.19511 0.20099 0.20741 0.21037 Alpha virt. eigenvalues -- 0.21556 0.21899 0.22174 0.23439 0.24249 Alpha virt. eigenvalues -- 0.24922 0.25112 0.25789 0.26890 0.27404 Alpha virt. eigenvalues -- 0.28922 0.29922 0.30178 0.30520 0.32075 Alpha virt. eigenvalues -- 0.32905 0.33521 0.34147 0.35266 0.36541 Alpha virt. eigenvalues -- 0.37638 0.37852 0.38650 0.39730 0.40777 Alpha virt. eigenvalues -- 0.43441 0.43586 0.44066 0.45059 0.48070 Alpha virt. eigenvalues -- 0.48636 0.49848 0.50361 0.50871 0.51653 Alpha virt. eigenvalues -- 0.51837 0.52022 0.52473 0.53405 0.54049 Alpha virt. eigenvalues -- 0.54136 0.54489 0.54831 0.55270 0.56242 Alpha virt. eigenvalues -- 0.56530 0.57496 0.57630 0.58211 0.58279 Alpha virt. eigenvalues -- 0.58415 0.59189 0.59415 0.59810 0.60571 Alpha virt. eigenvalues -- 0.61131 0.61245 0.61949 0.62203 0.63207 Alpha virt. eigenvalues -- 0.63852 0.64366 0.65223 0.65632 0.65762 Alpha virt. eigenvalues -- 0.66321 0.66529 0.66871 0.67100 0.67916 Alpha virt. eigenvalues -- 0.68722 0.70050 0.71353 0.71791 0.72682 Alpha virt. eigenvalues -- 0.73211 0.73639 0.74635 0.75067 0.75971 Alpha virt. eigenvalues -- 0.76793 0.77117 0.78236 0.78581 0.78938 Alpha virt. eigenvalues -- 0.79167 0.79601 0.79797 0.80725 0.81281 Alpha virt. eigenvalues -- 0.81952 0.82500 0.82583 0.83055 0.83414 Alpha virt. eigenvalues -- 0.83980 0.84574 0.85097 0.85747 0.86261 Alpha virt. eigenvalues -- 0.86854 0.87535 0.88207 0.88457 0.88485 Alpha virt. eigenvalues -- 0.88750 0.89463 0.90378 0.90458 0.91155 Alpha virt. eigenvalues -- 0.92097 0.93479 0.93771 0.94859 0.95501 Alpha virt. eigenvalues -- 0.95674 0.96786 0.98141 0.98268 0.98877 Alpha virt. eigenvalues -- 0.99871 1.00030 1.00723 1.01891 1.02319 Alpha virt. eigenvalues -- 1.04041 1.04506 1.05340 1.07335 1.08918 Alpha virt. eigenvalues -- 1.09903 1.11694 1.12598 1.13071 1.14018 Alpha virt. eigenvalues -- 1.15325 1.15759 1.16735 1.16981 1.17944 Alpha virt. eigenvalues -- 1.19059 1.19618 1.21092 1.21762 1.22115 Alpha virt. eigenvalues -- 1.23061 1.23229 1.24066 1.25302 1.26767 Alpha virt. eigenvalues -- 1.27847 1.28620 1.29357 1.31075 1.31419 Alpha virt. eigenvalues -- 1.31917 1.32485 1.34343 1.35091 1.35863 Alpha virt. eigenvalues -- 1.36671 1.36911 1.37152 1.37788 1.38071 Alpha virt. eigenvalues -- 1.38455 1.38905 1.39589 1.39876 1.41439 Alpha virt. eigenvalues -- 1.42873 1.43108 1.43509 1.44443 1.45441 Alpha virt. eigenvalues -- 1.45964 1.47519 1.48545 1.49185 1.50141 Alpha virt. eigenvalues -- 1.51609 1.52027 1.52633 1.53474 1.54816 Alpha virt. eigenvalues -- 1.57401 1.59247 1.60773 1.62500 1.62796 Alpha virt. eigenvalues -- 1.64443 1.65650 1.67412 1.68655 1.70315 Alpha virt. eigenvalues -- 1.71976 1.72937 1.74672 1.75086 1.75298 Alpha virt. eigenvalues -- 1.76306 1.76855 1.77476 1.78597 1.79458 Alpha virt. eigenvalues -- 1.80179 1.80521 1.80787 1.81350 1.81862 Alpha virt. eigenvalues -- 1.82220 1.82911 1.84757 1.85479 1.85987 Alpha virt. eigenvalues -- 1.87274 1.88305 1.89004 1.89849 1.91220 Alpha virt. eigenvalues -- 1.91454 1.92363 1.92767 1.93116 1.93350 Alpha virt. eigenvalues -- 1.93794 1.93935 1.95193 1.95736 1.96575 Alpha virt. eigenvalues -- 1.96817 1.97834 1.97960 1.98616 2.00026 Alpha virt. eigenvalues -- 2.00699 2.01251 2.02682 2.03885 2.04966 Alpha virt. eigenvalues -- 2.05302 2.06099 2.06526 2.06748 2.08175 Alpha virt. eigenvalues -- 2.08923 2.09611 2.10488 2.10923 2.11732 Alpha virt. eigenvalues -- 2.12213 2.12749 2.14795 2.15202 2.15932 Alpha virt. eigenvalues -- 2.18002 2.18732 2.20680 2.21815 2.22555 Alpha virt. eigenvalues -- 2.23807 2.24427 2.24646 2.25530 2.26047 Alpha virt. eigenvalues -- 2.27038 2.27496 2.28034 2.28757 2.29367 Alpha virt. eigenvalues -- 2.29750 2.30915 2.31249 2.32754 2.32855 Alpha virt. eigenvalues -- 2.35091 2.35269 2.35468 2.37031 2.37636 Alpha virt. eigenvalues -- 2.39056 2.39612 2.39997 2.40841 2.41388 Alpha virt. eigenvalues -- 2.42132 2.43996 2.45147 2.45787 2.46641 Alpha virt. eigenvalues -- 2.47627 2.48836 2.48992 2.50097 2.50290 Alpha virt. eigenvalues -- 2.50897 2.52269 2.53833 2.54013 2.55350 Alpha virt. eigenvalues -- 2.56519 2.57106 2.57865 2.58257 2.58356 Alpha virt. eigenvalues -- 2.58630 2.59388 2.59984 2.61090 2.61407 Alpha virt. eigenvalues -- 2.61917 2.64144 2.64672 2.65754 2.66043 Alpha virt. eigenvalues -- 2.66912 2.68665 2.69304 2.69611 2.69948 Alpha virt. eigenvalues -- 2.71908 2.73035 2.74955 2.75609 2.76032 Alpha virt. eigenvalues -- 2.77410 2.78636 2.79473 2.80308 2.82646 Alpha virt. eigenvalues -- 2.83208 2.83994 2.84512 2.86953 2.88846 Alpha virt. eigenvalues -- 2.89672 2.91438 2.91580 2.93992 2.94940 Alpha virt. eigenvalues -- 2.97705 2.98231 3.02193 3.04885 3.05178 Alpha virt. eigenvalues -- 3.05704 3.06834 3.08851 3.10855 3.12988 Alpha virt. eigenvalues -- 3.14015 3.18491 3.19481 3.19877 3.20137 Alpha virt. eigenvalues -- 3.24410 3.25764 3.27238 3.30746 3.32118 Alpha virt. eigenvalues -- 3.35799 3.36489 3.39269 3.40621 3.46365 Alpha virt. eigenvalues -- 3.47054 3.47743 3.48332 3.50696 3.52505 Alpha virt. eigenvalues -- 3.54426 3.56498 3.57714 3.78517 3.82134 Alpha virt. eigenvalues -- 3.84392 3.97194 4.04083 4.06947 4.09274 Alpha virt. eigenvalues -- 4.10074 4.10896 4.14882 4.16352 4.16488 Alpha virt. eigenvalues -- 4.19008 4.19925 4.24619 4.29126 4.32984 Alpha virt. eigenvalues -- 4.37382 4.38328 4.42737 4.43452 4.44935 Alpha virt. eigenvalues -- 4.45371 4.49701 4.53621 4.61725 4.64882 Alpha virt. eigenvalues -- 4.65285 4.77302 4.87671 4.91855 5.33068 Alpha virt. eigenvalues -- 5.72762 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.363009 -0.000066 -0.000000 0.000004 0.000047 -0.081699 2 F -0.000066 9.112034 -0.000001 0.000014 -0.001173 -0.000000 3 F -0.000000 -0.000001 9.077560 0.000000 -0.000000 -0.000000 4 O 0.000004 0.000014 0.000000 8.216677 -0.005588 0.003600 5 N 0.000047 -0.001173 -0.000000 -0.005588 6.774510 0.000011 6 N -0.081699 -0.000000 -0.000000 0.003600 0.000011 6.884456 7 N -0.000003 -0.000006 -0.000000 -0.017041 0.258282 0.000003 8 N 0.000000 0.000017 -0.000000 -0.000015 -0.075571 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002923 -0.000052 0.000000 0.225873 -0.041349 -0.004006 11 C -0.065632 -0.005551 -0.000000 -0.063589 0.003923 -0.065693 12 C 0.002927 -0.001912 -0.000000 -0.044204 0.234152 -0.003884 13 C -0.000247 -0.057674 0.000015 -0.055178 -0.012623 0.000050 14 C 0.003582 0.000089 -0.000000 -0.003446 -0.000091 -0.006672 15 C 0.288620 -0.000041 0.000000 -0.004253 0.000412 0.441799 16 C -0.000064 0.266745 0.003347 0.003197 -0.000729 -0.000002 17 C 0.000004 0.003040 0.003223 -0.007727 0.000824 0.000003 18 C -0.090963 -0.000000 -0.000000 0.000330 -0.000006 0.428713 19 C -0.000001 -0.037604 -0.037211 -0.000051 -0.000052 0.000000 20 C -0.000000 -0.000033 -0.041031 0.000950 0.000006 0.000000 21 C -0.000003 0.000409 0.000000 -0.000224 0.374769 -0.000000 22 C 0.317211 0.000000 0.000000 -0.000013 -0.000001 -0.108385 23 C -0.000000 0.002538 0.289387 -0.000016 0.000026 0.000000 24 C 0.002972 -0.000000 -0.000000 0.000029 -0.000000 -0.069596 25 C 0.000000 -0.000001 0.000000 0.000223 -0.110330 -0.000000 26 C 0.000246 0.000000 0.000000 0.000000 0.000000 0.004731 27 C 0.000140 -0.000000 0.000000 -0.000151 0.000000 -0.008071 28 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000116 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000825 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000013 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000832 0.012262 0.000000 0.003156 -0.000000 0.003820 33 H -0.002087 0.000184 0.000000 -0.000433 -0.035761 0.002070 34 H 0.001861 0.011236 0.000000 0.003544 -0.033502 0.000195 35 H 0.000243 -0.000002 -0.000000 0.007435 -0.000002 0.007589 36 H -0.000172 0.000005 0.000000 -0.000412 -0.000001 0.000270 37 H 0.000904 -0.000000 0.000000 0.000212 0.000001 -0.000261 38 H 0.000013 0.000002 0.000000 0.287055 -0.008475 0.000016 39 H 0.000000 -0.000019 -0.000021 0.020810 0.000045 -0.000000 40 H 0.000000 -0.000517 -0.001567 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000935 0.000004 -0.000001 -0.000000 42 H -0.000001 0.001752 -0.000000 0.000001 -0.044014 0.000000 43 H -0.029857 0.000000 -0.000000 -0.000000 0.000000 0.003983 44 H 0.000000 -0.000000 0.000000 0.000005 0.005134 -0.000000 45 H -0.000051 0.000000 0.000000 0.000000 0.000000 0.000006 46 H 0.000119 -0.000000 -0.000000 0.000662 -0.000000 0.016182 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000002 7 8 9 10 11 12 1 S -0.000003 0.000000 -0.000000 -0.002923 -0.065632 0.002927 2 F -0.000006 0.000017 0.000000 -0.000052 -0.005551 -0.001912 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.017041 -0.000015 -0.000000 0.225873 -0.063589 -0.044204 5 N 0.258282 -0.075571 0.000000 -0.041349 0.003923 0.234152 6 N 0.000003 0.000000 -0.000000 -0.004006 -0.065693 -0.003884 7 N 6.849278 -0.062161 -0.000000 0.000207 0.000062 -0.060076 8 N -0.062161 6.738653 0.000000 -0.000159 0.000000 0.005622 9 N -0.000000 0.000000 6.728803 -0.000000 0.000000 0.000000 10 C 0.000207 -0.000159 -0.000000 4.969054 0.346525 0.330211 11 C 0.000062 0.000000 0.000000 0.346525 5.160468 -0.053461 12 C -0.060076 0.005622 0.000000 0.330211 -0.053461 5.076728 13 C -0.001824 -0.000791 -0.000000 0.282934 -0.068057 -0.069960 14 C -0.000002 0.000000 -0.000000 -0.046620 0.354466 0.005451 15 C -0.000026 -0.000000 0.000000 -0.042179 0.319743 -0.007840 16 C 0.000037 -0.000235 0.000000 -0.050463 -0.000260 -0.005916 17 C 0.000888 -0.000168 -0.000000 -0.042533 -0.003627 0.004083 18 C 0.000000 -0.000000 -0.000000 0.000313 0.005169 -0.000143 19 C 0.000001 -0.000027 0.000000 0.005252 0.000052 -0.000259 20 C -0.000090 0.000027 0.000000 0.005952 -0.000075 -0.000107 21 C -0.107857 0.500759 0.000000 -0.002563 -0.000008 -0.036718 22 C 0.000000 -0.000000 -0.000000 0.000061 0.002546 -0.000300 23 C 0.000006 -0.000003 0.000000 -0.000110 0.000000 0.000010 24 C 0.000000 0.000000 0.000012 -0.000002 -0.000063 0.000014 25 C 0.450006 0.455738 0.000000 0.000594 0.000009 0.009077 26 C 0.000000 0.000000 -0.000088 -0.000000 0.000003 0.000000 27 C -0.000000 -0.000000 -0.000087 -0.000003 -0.000021 0.000000 28 C -0.000000 -0.000000 -0.000112 -0.000000 -0.000000 0.000000 29 C 0.000000 -0.000000 -0.000051 0.000000 -0.000001 -0.000000 30 C 0.000000 0.000000 -0.098134 0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.882566 0.000000 0.000000 0.000000 32 H 0.000006 -0.000000 -0.000000 -0.035355 0.384046 -0.004568 33 H 0.000327 -0.000199 -0.000000 -0.037840 -0.008699 0.378383 34 H 0.004080 0.000237 0.000000 -0.027184 -0.002517 0.368880 35 H 0.000001 0.000000 -0.000000 -0.007949 -0.032206 0.000226 36 H 0.000000 -0.000000 0.000000 -0.007017 -0.032791 0.000072 37 H 0.000000 0.000000 0.000000 0.004766 -0.031327 -0.000069 38 H 0.054626 0.000310 -0.000000 -0.029942 0.006441 -0.008068 39 H 0.000034 -0.000002 -0.000000 -0.013385 -0.000078 0.000566 40 H 0.000000 -0.000000 0.000000 -0.000082 0.000002 -0.000000 41 H -0.000001 0.000000 0.000000 -0.000094 0.000001 0.000001 42 H 0.002890 -0.028851 0.000000 0.000003 0.000008 0.001761 43 H 0.000000 -0.000000 0.000000 0.000001 -0.000033 0.000000 44 H -0.048845 -0.040923 -0.000000 0.000006 0.000000 -0.000140 45 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 46 H 0.000000 0.000000 -0.000000 0.000002 -0.000070 -0.000002 47 H -0.000000 -0.000000 0.000562 0.000000 0.000000 -0.000000 48 H -0.000000 -0.000000 0.000529 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S -0.000247 0.003582 0.288620 -0.000064 0.000004 -0.090963 2 F -0.057674 0.000089 -0.000041 0.266745 0.003040 -0.000000 3 F 0.000015 -0.000000 0.000000 0.003347 0.003223 -0.000000 4 O -0.055178 -0.003446 -0.004253 0.003197 -0.007727 0.000330 5 N -0.012623 -0.000091 0.000412 -0.000729 0.000824 -0.000006 6 N 0.000050 -0.006672 0.441799 -0.000002 0.000003 0.428713 7 N -0.001824 -0.000002 -0.000026 0.000037 0.000888 0.000000 8 N -0.000791 0.000000 -0.000000 -0.000235 -0.000168 -0.000000 9 N -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C 0.282934 -0.046620 -0.042179 -0.050463 -0.042533 0.000313 11 C -0.068057 0.354466 0.319743 -0.000260 -0.003627 0.005169 12 C -0.069960 0.005451 -0.007840 -0.005916 0.004083 -0.000143 13 C 5.233692 -0.011417 0.005636 0.426357 0.509969 0.000013 14 C -0.011417 5.013052 -0.053634 -0.000607 -0.000015 0.000189 15 C 0.005636 -0.053634 5.169924 0.000193 -0.000149 -0.058475 16 C 0.426357 -0.000607 0.000193 4.653390 -0.018961 -0.000000 17 C 0.509969 -0.000015 -0.000149 -0.018961 4.959563 -0.000000 18 C 0.000013 0.000189 -0.058475 -0.000000 -0.000000 4.714992 19 C -0.076449 -0.000035 0.000001 0.442747 -0.034718 0.000000 20 C -0.043432 -0.000067 0.000002 -0.032309 0.443977 -0.000000 21 C 0.003337 -0.000000 -0.000008 0.003267 -0.000158 0.000000 22 C -0.000001 -0.000047 -0.070691 0.000000 -0.000000 0.495974 23 C -0.026207 0.000016 0.000000 -0.004841 -0.013821 0.000000 24 C 0.000000 -0.000007 0.014583 0.000000 -0.000000 0.346985 25 C 0.000798 0.000000 0.000000 0.000014 0.000882 -0.000000 26 C 0.000000 -0.000000 -0.000087 -0.000000 -0.000000 -0.047809 27 C -0.000000 -0.000006 -0.000102 0.000000 0.000000 -0.041562 28 C -0.000000 0.000000 0.000003 0.000000 0.000000 0.006532 29 C -0.000000 -0.000000 -0.000026 0.000000 0.000000 0.007187 30 C 0.000000 0.000000 0.000001 -0.000000 -0.000000 0.000549 31 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000002 32 H -0.009359 -0.032704 -0.037328 0.000184 0.000298 -0.000108 33 H 0.006080 -0.000156 0.003126 0.000155 -0.000082 0.001284 34 H -0.003825 -0.000055 0.000727 0.000661 -0.000471 -0.000013 35 H -0.000360 0.392969 -0.010000 -0.000030 0.000410 0.000039 36 H 0.007899 0.381245 0.005928 0.000567 0.001731 -0.000002 37 H 0.000029 0.384734 -0.002575 0.000035 0.000003 -0.000064 38 H -0.000201 -0.000026 0.000010 0.000042 0.000381 0.000001 39 H -0.037005 0.000434 -0.000028 0.005030 0.370246 -0.000000 40 H 0.004975 0.000000 -0.000000 -0.030042 -0.000133 -0.000000 41 H 0.003538 -0.000001 -0.000000 0.000315 -0.030826 -0.000000 42 H -0.000105 -0.000000 0.000001 -0.000173 -0.000011 -0.000000 43 H -0.000000 0.000001 0.002495 -0.000000 0.000000 -0.005735 44 H 0.000008 0.000000 -0.000000 0.000000 0.000016 0.000000 45 H 0.000000 0.000000 -0.000001 -0.000000 -0.000000 -0.010377 46 H 0.000001 -0.000000 -0.000437 -0.000000 0.000000 -0.011160 47 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000164 48 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000159 19 20 21 22 23 24 1 S -0.000001 -0.000000 -0.000003 0.317211 -0.000000 0.002972 2 F -0.037604 -0.000033 0.000409 0.000000 0.002538 -0.000000 3 F -0.037211 -0.041031 0.000000 0.000000 0.289387 -0.000000 4 O -0.000051 0.000950 -0.000224 -0.000013 -0.000016 0.000029 5 N -0.000052 0.000006 0.374769 -0.000001 0.000026 -0.000000 6 N 0.000000 0.000000 -0.000000 -0.108385 0.000000 -0.069596 7 N 0.000001 -0.000090 -0.107857 0.000000 0.000006 0.000000 8 N -0.000027 0.000027 0.500759 -0.000000 -0.000003 0.000000 9 N 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000012 10 C 0.005252 0.005952 -0.002563 0.000061 -0.000110 -0.000002 11 C 0.000052 -0.000075 -0.000008 0.002546 0.000000 -0.000063 12 C -0.000259 -0.000107 -0.036718 -0.000300 0.000010 0.000014 13 C -0.076449 -0.043432 0.003337 -0.000001 -0.026207 0.000000 14 C -0.000035 -0.000067 -0.000000 -0.000047 0.000016 -0.000007 15 C 0.000001 0.000002 -0.000008 -0.070691 0.000000 0.014583 16 C 0.442747 -0.032309 0.003267 0.000000 -0.004841 0.000000 17 C -0.034718 0.443977 -0.000158 -0.000000 -0.013821 -0.000000 18 C 0.000000 -0.000000 0.000000 0.495974 0.000000 0.346985 19 C 5.240875 -0.085233 0.000107 0.000000 0.454146 0.000000 20 C -0.085233 5.086642 0.000050 0.000000 0.503188 -0.000000 21 C 0.000107 0.000050 4.718103 0.000000 -0.000093 -0.000000 22 C 0.000000 0.000000 0.000000 5.471642 -0.000000 -0.076871 23 C 0.454146 0.503188 -0.000093 -0.000000 4.490777 0.000000 24 C 0.000000 -0.000000 -0.000000 -0.076871 0.000000 4.846082 25 C -0.000016 -0.000023 -0.124804 0.000000 -0.000004 0.000000 26 C 0.000000 -0.000000 0.000000 -0.018823 0.000000 0.541758 27 C -0.000000 0.000000 0.000000 0.011691 -0.000000 0.494882 28 C -0.000000 0.000000 0.000000 0.000096 -0.000000 -0.028024 29 C -0.000000 0.000000 0.000000 -0.000217 0.000000 -0.032110 30 C 0.000000 -0.000000 -0.000000 0.000005 0.000000 -0.022251 31 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.001066 32 H 0.000040 0.000028 -0.000010 0.000091 -0.000022 0.000003 33 H 0.000003 0.000002 0.002212 0.000039 -0.000000 -0.000045 34 H 0.000304 0.000004 -0.002411 -0.000073 -0.000007 0.000000 35 H 0.000001 0.000003 -0.000000 0.000033 -0.000000 -0.000029 36 H -0.000126 -0.000034 0.000000 0.000002 -0.000004 -0.000000 37 H -0.000001 0.000002 0.000000 -0.000051 -0.000000 0.000001 38 H 0.000006 -0.000063 0.001227 0.000002 -0.000005 -0.000002 39 H 0.000138 -0.028486 -0.000000 0.000000 0.002836 -0.000000 40 H 0.362864 0.005251 0.000003 0.000000 -0.028967 -0.000000 41 H 0.005403 0.372943 0.000000 0.000000 -0.034761 -0.000000 42 H -0.000038 0.000008 0.391964 -0.000000 -0.000002 -0.000000 43 H -0.000000 -0.000000 -0.000000 0.362925 0.000000 -0.005435 44 H 0.000000 0.000001 0.006224 -0.000000 -0.000000 0.000000 45 H -0.000000 -0.000000 -0.000000 0.004645 0.000000 -0.035155 46 H 0.000000 -0.000000 -0.000000 0.000666 0.000000 -0.038424 47 H -0.000000 0.000000 -0.000000 0.000003 -0.000000 0.002654 48 H -0.000000 0.000000 0.000000 0.000001 -0.000000 0.002837 25 26 27 28 29 30 1 S 0.000000 0.000246 0.000140 0.000002 0.000019 -0.000001 2 F -0.000001 0.000000 -0.000000 -0.000000 -0.000000 0.000000 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000223 0.000000 -0.000151 -0.000000 -0.000000 0.000000 5 N -0.110330 0.000000 0.000000 0.000000 0.000000 -0.000000 6 N -0.000000 0.004731 -0.008071 -0.000116 0.000825 -0.000013 7 N 0.450006 0.000000 -0.000000 -0.000000 0.000000 0.000000 8 N 0.455738 0.000000 -0.000000 -0.000000 -0.000000 0.000000 9 N 0.000000 -0.000088 -0.000087 -0.000112 -0.000051 -0.098134 10 C 0.000594 -0.000000 -0.000003 -0.000000 0.000000 0.000000 11 C 0.000009 0.000003 -0.000021 -0.000000 -0.000001 0.000000 12 C 0.009077 0.000000 0.000000 0.000000 -0.000000 -0.000000 13 C 0.000798 0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 C 0.000000 -0.000000 -0.000006 0.000000 -0.000000 0.000000 15 C 0.000000 -0.000087 -0.000102 0.000003 -0.000026 0.000001 16 C 0.000014 -0.000000 0.000000 0.000000 0.000000 -0.000000 17 C 0.000882 -0.000000 0.000000 0.000000 0.000000 -0.000000 18 C -0.000000 -0.047809 -0.041562 0.006532 0.007187 0.000549 19 C -0.000016 0.000000 -0.000000 -0.000000 -0.000000 0.000000 20 C -0.000023 -0.000000 0.000000 0.000000 0.000000 -0.000000 21 C -0.124804 0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000000 -0.018823 0.011691 0.000096 -0.000217 0.000005 23 C -0.000004 0.000000 -0.000000 -0.000000 0.000000 0.000000 24 C 0.000000 0.541758 0.494882 -0.028024 -0.032110 -0.022251 25 C 4.697246 -0.000000 0.000000 0.000000 -0.000000 -0.000000 26 C -0.000000 4.961192 -0.062554 0.507817 -0.048142 -0.040967 27 C 0.000000 -0.062554 4.995137 -0.047069 0.482477 -0.037437 28 C 0.000000 0.507817 -0.047069 4.863391 -0.031258 0.536873 29 C -0.000000 -0.048142 0.482477 -0.031258 4.891966 0.531982 30 C -0.000000 -0.040967 -0.037437 0.536873 0.531982 4.911178 31 C 0.000000 0.005148 0.004787 -0.041209 -0.041314 0.242407 32 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000048 -0.000001 -0.000007 -0.000000 0.000000 0.000000 34 H -0.000286 0.000000 0.000000 0.000000 -0.000000 -0.000000 35 H -0.000000 -0.000000 -0.000013 -0.000000 0.000001 0.000000 36 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 37 H -0.000000 -0.000000 0.000001 0.000000 -0.000000 -0.000000 38 H -0.000439 -0.000000 0.000002 0.000000 0.000000 0.000000 39 H 0.000033 -0.000000 0.000000 0.000000 -0.000000 -0.000000 40 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 42 H 0.005773 0.000000 0.000000 0.000000 0.000000 -0.000000 43 H 0.000000 0.002469 -0.000179 0.000060 0.000002 0.000000 44 H 0.404617 -0.000000 0.000000 -0.000000 -0.000000 0.000000 45 H -0.000000 0.372372 0.004756 -0.033334 0.000483 0.003436 46 H -0.000000 0.004610 0.374631 0.000416 -0.033962 0.003462 47 H 0.000000 -0.029143 0.000524 0.378639 0.003965 -0.038665 48 H 0.000000 0.000493 -0.029045 0.004018 0.379639 -0.039938 31 32 33 34 35 36 1 S -0.000000 -0.000832 -0.002087 0.001861 0.000243 -0.000172 2 F 0.000000 0.012262 0.000184 0.011236 -0.000002 0.000005 3 F 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 4 O -0.000000 0.003156 -0.000433 0.003544 0.007435 -0.000412 5 N -0.000000 -0.000000 -0.035761 -0.033502 -0.000002 -0.000001 6 N -0.000000 0.003820 0.002070 0.000195 0.007589 0.000270 7 N -0.000000 0.000006 0.000327 0.004080 0.000001 0.000000 8 N -0.000000 -0.000000 -0.000199 0.000237 0.000000 -0.000000 9 N 0.882566 -0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C 0.000000 -0.035355 -0.037840 -0.027184 -0.007949 -0.007017 11 C 0.000000 0.384046 -0.008699 -0.002517 -0.032206 -0.032791 12 C 0.000000 -0.004568 0.378383 0.368880 0.000226 0.000072 13 C -0.000000 -0.009359 0.006080 -0.003825 -0.000360 0.007899 14 C -0.000000 -0.032704 -0.000156 -0.000055 0.392969 0.381245 15 C 0.000000 -0.037328 0.003126 0.000727 -0.010000 0.005928 16 C 0.000000 0.000184 0.000155 0.000661 -0.000030 0.000567 17 C -0.000000 0.000298 -0.000082 -0.000471 0.000410 0.001731 18 C -0.000002 -0.000108 0.001284 -0.000013 0.000039 -0.000002 19 C 0.000000 0.000040 0.000003 0.000304 0.000001 -0.000126 20 C 0.000000 0.000028 0.000002 0.000004 0.000003 -0.000034 21 C -0.000000 -0.000010 0.002212 -0.002411 -0.000000 0.000000 22 C -0.000000 0.000091 0.000039 -0.000073 0.000033 0.000002 23 C 0.000000 -0.000022 -0.000000 -0.000007 -0.000000 -0.000004 24 C 0.001066 0.000003 -0.000045 0.000000 -0.000029 -0.000000 25 C 0.000000 0.000000 0.000048 -0.000286 -0.000000 -0.000000 26 C 0.005148 -0.000000 -0.000001 0.000000 -0.000000 0.000000 27 C 0.004787 0.000000 -0.000007 0.000000 -0.000013 0.000000 28 C -0.041209 0.000000 -0.000000 0.000000 -0.000000 -0.000000 29 C -0.041314 0.000000 0.000000 -0.000000 0.000001 0.000000 30 C 0.242407 0.000000 0.000000 -0.000000 0.000000 -0.000000 31 C 4.685983 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000000 0.560824 0.000246 0.002129 0.004356 -0.002813 33 H -0.000000 0.000246 0.515027 -0.020875 0.000020 -0.000000 34 H -0.000000 0.002129 -0.020875 0.520592 -0.000002 -0.000001 35 H -0.000000 0.004356 0.000020 -0.000002 0.516949 -0.025157 36 H -0.000000 -0.002813 -0.000000 -0.000001 -0.025157 0.555618 37 H 0.000000 -0.004154 0.000001 -0.000008 -0.026432 -0.027007 38 H -0.000000 -0.000187 0.000513 0.000121 -0.000146 -0.000055 39 H 0.000000 -0.000019 -0.000020 -0.000037 0.000055 0.000011 40 H 0.000000 0.000005 -0.000000 -0.000001 0.000000 -0.000001 41 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000004 42 H 0.000000 -0.000007 -0.000077 0.001715 0.000000 -0.000000 43 H 0.000000 -0.000003 -0.000008 0.000000 -0.000000 -0.000000 44 H 0.000000 -0.000000 -0.000004 0.000005 -0.000000 -0.000000 45 H -0.000203 0.000000 -0.000000 0.000000 0.000000 -0.000000 46 H -0.000175 0.000000 0.000042 -0.000000 0.000173 -0.000000 47 H -0.005369 -0.000000 0.000000 -0.000000 0.000000 0.000000 48 H -0.005598 -0.000000 -0.000000 0.000000 -0.000000 0.000000 37 38 39 40 41 42 1 S 0.000904 0.000013 0.000000 0.000000 0.000000 -0.000001 2 F -0.000000 0.000002 -0.000019 -0.000517 0.000001 0.001752 3 F 0.000000 0.000000 -0.000021 -0.001567 -0.000935 -0.000000 4 O 0.000212 0.287055 0.020810 0.000000 0.000004 0.000001 5 N 0.000001 -0.008475 0.000045 0.000000 -0.000001 -0.044014 6 N -0.000261 0.000016 -0.000000 -0.000000 -0.000000 0.000000 7 N 0.000000 0.054626 0.000034 0.000000 -0.000001 0.002890 8 N 0.000000 0.000310 -0.000002 -0.000000 0.000000 -0.028851 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004766 -0.029942 -0.013385 -0.000082 -0.000094 0.000003 11 C -0.031327 0.006441 -0.000078 0.000002 0.000001 0.000008 12 C -0.000069 -0.008068 0.000566 -0.000000 0.000001 0.001761 13 C 0.000029 -0.000201 -0.037005 0.004975 0.003538 -0.000105 14 C 0.384734 -0.000026 0.000434 0.000000 -0.000001 -0.000000 15 C -0.002575 0.000010 -0.000028 -0.000000 -0.000000 0.000001 16 C 0.000035 0.000042 0.005030 -0.030042 0.000315 -0.000173 17 C 0.000003 0.000381 0.370246 -0.000133 -0.030826 -0.000011 18 C -0.000064 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000006 0.000138 0.362864 0.005403 -0.000038 20 C 0.000002 -0.000063 -0.028486 0.005251 0.372943 0.000008 21 C 0.000000 0.001227 -0.000000 0.000003 0.000000 0.391964 22 C -0.000051 0.000002 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000005 0.002836 -0.028967 -0.034761 -0.000002 24 C 0.000001 -0.000002 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000439 0.000033 -0.000000 0.000000 0.005773 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 0.000002 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 30 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 32 H -0.004154 -0.000187 -0.000019 0.000005 0.000000 -0.000007 33 H 0.000001 0.000513 -0.000020 -0.000000 -0.000000 -0.000077 34 H -0.000008 0.000121 -0.000037 -0.000001 -0.000000 0.001715 35 H -0.026432 -0.000146 0.000055 0.000000 -0.000000 0.000000 36 H -0.027007 -0.000055 0.000011 -0.000001 -0.000004 -0.000000 37 H 0.559472 0.000004 0.000009 0.000000 0.000000 0.000000 38 H 0.000004 0.348337 -0.000370 -0.000000 0.000001 -0.000021 39 H 0.000009 -0.000370 0.521578 0.000010 -0.004245 0.000000 40 H 0.000000 -0.000000 0.000010 0.515761 -0.000113 0.000020 41 H 0.000000 0.000001 -0.004245 -0.000113 0.528354 -0.000000 42 H 0.000000 -0.000021 0.000000 0.000020 -0.000000 0.482295 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000030 -0.000003 -0.000000 -0.000000 -0.000106 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000004 -0.000000 -0.000000 -0.000000 -0.000000 47 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.029857 0.000000 -0.000051 0.000119 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000005 0.000000 0.000662 -0.000000 -0.000000 5 N 0.000000 0.005134 0.000000 -0.000000 0.000000 0.000000 6 N 0.003983 -0.000000 0.000006 0.016182 0.000001 -0.000002 7 N 0.000000 -0.048845 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.040923 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000562 0.000529 10 C 0.000001 0.000006 -0.000000 0.000002 0.000000 -0.000000 11 C -0.000033 0.000000 0.000000 -0.000070 0.000000 0.000000 12 C 0.000000 -0.000140 0.000000 -0.000002 -0.000000 0.000000 13 C -0.000000 0.000008 0.000000 0.000001 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 -0.000000 -0.000000 -0.000000 15 C 0.002495 -0.000000 -0.000001 -0.000437 -0.000000 0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000016 -0.000000 0.000000 0.000000 0.000000 18 C -0.005735 0.000000 -0.010377 -0.011160 -0.000164 -0.000159 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.006224 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.362925 -0.000000 0.004645 0.000666 0.000003 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C -0.005435 0.000000 -0.035155 -0.038424 0.002654 0.002837 25 C 0.000000 0.404617 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002469 -0.000000 0.372372 0.004610 -0.029143 0.000493 27 C -0.000179 0.000000 0.004756 0.374631 0.000524 -0.029045 28 C 0.000060 -0.000000 -0.033334 0.000416 0.378639 0.004018 29 C 0.000002 -0.000000 0.000483 -0.033962 0.003965 0.379639 30 C 0.000000 0.000000 0.003436 0.003462 -0.038665 -0.039938 31 C 0.000000 0.000000 -0.000203 -0.000175 -0.005369 -0.005598 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000008 -0.000004 -0.000000 0.000042 0.000000 -0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000173 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 0.000000 0.000000 38 H 0.000000 -0.000030 -0.000000 0.000004 0.000000 0.000000 39 H 0.000000 -0.000003 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000106 -0.000000 -0.000000 0.000000 0.000000 43 H 0.477534 -0.000000 0.002204 -0.000010 -0.000001 0.000000 44 H -0.000000 0.506610 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002204 -0.000000 0.549733 -0.000134 -0.004302 0.000015 46 H -0.000010 -0.000000 -0.000134 0.515946 0.000014 -0.004075 47 H -0.000001 0.000000 -0.004302 0.000014 0.526725 -0.000137 48 H 0.000000 0.000000 0.000015 -0.004075 -0.000137 0.526042 Mulliken charges: 1 1 S 0.292678 2 F -0.305675 3 F -0.292766 4 O -0.571440 5 N -0.282875 6 N -0.449921 7 N -0.322803 8 N -0.492259 9 N -0.514000 10 C 0.220056 11 C -0.149708 12 C -0.120538 13 C -0.010617 14 C -0.380618 15 C 0.034679 16 C 0.338348 17 C -0.146141 18 C 0.258472 19 C -0.240118 20 C -0.188050 21 C 0.272428 22 C -0.392159 23 C 0.365936 24 C 0.054135 25 C 0.210845 26 C -0.153227 27 C -0.142717 28 C -0.116724 29 C -0.111467 30 C 0.047515 31 C 0.271913 32 H 0.155978 33 H 0.196535 34 H 0.174979 35 H 0.171824 36 H 0.142251 37 H 0.141777 38 H 0.348915 39 H 0.161885 40 H 0.172532 41 H 0.160420 42 H 0.185213 43 H 0.189585 44 H 0.167423 45 H 0.145906 46 H 0.171521 47 H 0.164694 48 H 0.165379 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.292678 2 F -0.305675 3 F -0.292766 4 O -0.222525 5 N -0.282875 6 N -0.449921 7 N -0.322803 8 N -0.492259 9 N -0.514000 10 C 0.220056 11 C 0.006270 12 C 0.250976 13 C -0.010617 14 C 0.075235 15 C 0.034679 16 C 0.338348 17 C 0.015744 18 C 0.258472 19 C -0.067586 20 C -0.027630 21 C 0.457641 22 C -0.202575 23 C 0.365936 24 C 0.054135 25 C 0.378268 26 C -0.007321 27 C 0.028804 28 C 0.047971 29 C 0.053912 30 C 0.047515 31 C 0.271913 Electronic spatial extent (au): = 17102.3147 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7097 Y= -2.9016 Z= 4.4412 Tot= 7.0939 Quadrupole moment (field-independent basis, Debye-Ang): XX= -244.4328 YY= -189.0835 ZZ= -166.9716 XY= -4.6720 XZ= 24.2571 YZ= -5.1855 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.2702 YY= 11.0791 ZZ= 33.1910 XY= -4.6720 XZ= 24.2571 YZ= -5.1855 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -542.2285 YYY= 18.1141 ZZZ= -44.3720 XYY= 5.7488 XXY= -139.5462 XXZ= 205.4582 XZZ= -30.7118 YZZ= 15.5641 YYZ= -35.1479 XYZ= 21.9190 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24462.5465 YYYY= -2747.3873 ZZZZ= -1973.1242 XXXY= -600.1950 XXXZ= 1538.8721 YYYX= 358.4964 YYYZ= 102.6036 ZZZX= 51.7069 ZZZY= 180.0573 XXYY= -3792.5226 XXZZ= -3352.9853 YYZZ= -786.8211 XXYZ= 108.9734 YYXZ= 54.0250 ZZXY= -25.3477 N-N= 3.115584550368D+03 E-N=-1.043134005182D+04 KE= 1.781318356081D+03 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000551413 0.000268122 -0.000654633 2 9 -0.000164084 0.000008837 -0.000808755 3 9 -0.001212667 -0.000103104 -0.000322170 4 8 0.000660826 0.000650270 -0.000782227 5 7 -0.001077874 0.000410771 0.000399744 6 7 0.000386143 0.000157361 -0.000889759 7 7 -0.000514830 0.000672899 0.000202039 8 7 -0.000182161 0.000553291 -0.000551466 9 7 0.000534725 0.000186157 -0.000254052 10 6 -0.000645851 -0.000380832 0.000990521 11 6 -0.000275962 -0.000013921 0.000278491 12 6 0.000138195 -0.000596965 0.000438130 13 6 0.000155719 0.000057043 -0.000236372 14 6 -0.000073088 -0.000001334 0.000210227 15 6 -0.000930923 -0.000348351 0.001053029 16 6 0.000185249 -0.000170025 0.000979038 17 6 0.000341225 0.000003158 0.000104876 18 6 0.000089467 -0.000052552 0.000395735 19 6 -0.000432025 -0.000024420 0.000010959 20 6 -0.000537951 0.000067032 -0.000471942 21 6 0.000971845 -0.002201614 0.001484528 22 6 0.000056362 -0.000082847 0.000074410 23 6 0.001803815 0.000105483 0.000555175 24 6 -0.000299651 0.000012708 0.000084151 25 6 0.000690339 0.000808393 -0.001636309 26 6 0.000249697 -0.000285621 0.000649236 27 6 0.000144496 0.000027332 -0.000088414 28 6 0.000727736 -0.000035544 0.000379199 29 6 -0.000075332 0.000390581 -0.001141084 30 6 -0.000228615 -0.000083236 0.000127028 31 6 -0.000993042 -0.000312462 0.000383364 32 1 0.000216644 0.000000131 -0.000235678 33 1 -0.000181274 0.000186095 0.000194792 34 1 0.000115691 0.000180512 -0.000137255 35 1 -0.000084809 -0.000261069 -0.000208324 36 1 0.000068983 -0.000025988 -0.000025302 37 1 -0.000067027 0.000045672 0.000007184 38 1 -0.000309897 -0.000089957 -0.000271585 39 1 -0.000328533 0.000090031 -0.000210902 40 1 0.000036687 -0.000015942 0.000136223 41 1 0.000168721 0.000026184 -0.000128069 42 1 0.000164832 -0.000017881 0.000049669 43 1 -0.000001188 -0.000079847 0.000170131 44 1 0.000047458 0.000039705 -0.000152776 45 1 0.000127123 0.000160139 -0.000148581 46 1 0.000419441 0.000221154 -0.000244086 47 1 -0.000191165 -0.000114635 0.000245872 48 1 -0.000244883 -0.000030919 -0.000004008 ------------------------------------------------------------------- Cartesian Forces: Max 0.002201614 RMS 0.000501696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001894968 RMS 0.000323185 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00347 0.00375 0.00743 Eigenvalues --- 0.01123 0.01194 0.01269 0.01398 0.01620 Eigenvalues --- 0.01693 0.01694 0.01694 0.01771 0.01794 Eigenvalues --- 0.01984 0.02059 0.02062 0.02124 0.02132 Eigenvalues --- 0.02164 0.02166 0.02168 0.02172 0.02178 Eigenvalues --- 0.02199 0.02203 0.02216 0.02222 0.02224 Eigenvalues --- 0.02240 0.02248 0.02261 0.02285 0.02379 Eigenvalues --- 0.02489 0.02535 0.02566 0.03937 0.04511 Eigenvalues --- 0.04767 0.05061 0.05448 0.05643 0.05719 Eigenvalues --- 0.05788 0.06244 0.06865 0.09159 0.12570 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16522 Eigenvalues --- 0.16734 0.16942 0.18065 0.21983 0.22000 Eigenvalues --- 0.22377 0.22967 0.23128 0.23504 0.23682 Eigenvalues --- 0.23910 0.24000 0.24617 0.24634 0.24995 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.27051 0.27709 0.29270 Eigenvalues --- 0.29466 0.29739 0.32199 0.33395 0.34143 Eigenvalues --- 0.34432 0.34445 0.34487 0.34718 0.34910 Eigenvalues --- 0.35283 0.35337 0.35348 0.35371 0.35448 Eigenvalues --- 0.35450 0.35548 0.35880 0.35881 0.35886 Eigenvalues --- 0.36024 0.39179 0.41013 0.41527 0.42267 Eigenvalues --- 0.42828 0.43016 0.44736 0.45211 0.45309 Eigenvalues --- 0.46538 0.46646 0.47062 0.47413 0.47579 Eigenvalues --- 0.47631 0.47873 0.48005 0.49090 0.51890 Eigenvalues --- 0.52097 0.53673 0.55095 0.57369 0.58258 Eigenvalues --- 0.61092 0.65706 1.25972 RFO step: Lambda=-1.62560539D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04220312 RMS(Int)= 0.00040797 Iteration 2 RMS(Cart)= 0.00077334 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31126 -0.00042 0.00000 -0.00138 -0.00137 3.30988 R2 3.24101 -0.00043 0.00000 -0.00146 -0.00146 3.23954 R3 2.56331 -0.00082 0.00000 -0.00152 -0.00152 2.56179 R4 2.53085 0.00126 0.00000 0.00219 0.00219 2.53304 R5 2.65583 0.00120 0.00000 0.00268 0.00268 2.65851 R6 1.84507 -0.00001 0.00000 -0.00002 -0.00002 1.84504 R7 2.55118 0.00091 0.00000 0.00146 0.00146 2.55264 R8 2.72685 0.00021 0.00000 0.00054 0.00054 2.72739 R9 2.53853 -0.00116 0.00000 -0.00214 -0.00214 2.53639 R10 2.44670 0.00119 0.00000 0.00183 0.00183 2.44853 R11 2.59736 0.00081 0.00000 0.00171 0.00171 2.59907 R12 2.50224 -0.00045 0.00000 -0.00075 -0.00075 2.50149 R13 2.49533 0.00189 0.00000 0.00318 0.00318 2.49851 R14 2.55548 0.00084 0.00000 0.00171 0.00171 2.55719 R15 2.19739 0.00062 0.00000 0.00049 0.00049 2.19788 R16 2.94261 0.00031 0.00000 0.00114 0.00114 2.94375 R17 2.92779 0.00025 0.00000 0.00091 0.00091 2.92870 R18 2.89442 0.00007 0.00000 0.00022 0.00022 2.89465 R19 2.89041 0.00015 0.00000 0.00052 0.00052 2.89094 R20 2.83781 0.00035 0.00000 0.00109 0.00109 2.83891 R21 2.07090 -0.00030 0.00000 -0.00086 -0.00086 2.07003 R22 2.06515 -0.00012 0.00000 -0.00033 -0.00033 2.06482 R23 2.05822 -0.00022 0.00000 -0.00064 -0.00064 2.05758 R24 2.63488 0.00021 0.00000 0.00045 0.00045 2.63532 R25 2.63731 0.00036 0.00000 0.00079 0.00079 2.63811 R26 2.06135 -0.00001 0.00000 -0.00003 -0.00003 2.06132 R27 2.06607 -0.00005 0.00000 -0.00014 -0.00014 2.06593 R28 2.06586 -0.00006 0.00000 -0.00018 -0.00018 2.06568 R29 2.61794 0.00008 0.00000 0.00015 0.00015 2.61809 R30 2.62914 0.00014 0.00000 0.00031 0.00031 2.62945 R31 2.04954 -0.00005 0.00000 -0.00015 -0.00015 2.04939 R32 2.59475 -0.00005 0.00000 -0.00015 -0.00015 2.59460 R33 2.77344 0.00019 0.00000 0.00053 0.00053 2.77398 R34 2.62500 0.00004 0.00000 0.00008 0.00008 2.62508 R35 2.04794 0.00008 0.00000 0.00022 0.00022 2.04816 R36 2.62319 0.00009 0.00000 0.00019 0.00019 2.62338 R37 2.04950 0.00007 0.00000 0.00020 0.00020 2.04970 R38 2.04260 -0.00002 0.00000 -0.00005 -0.00005 2.04256 R39 2.04270 0.00013 0.00000 0.00036 0.00036 2.04306 R40 2.64961 0.00058 0.00000 0.00128 0.00128 2.65089 R41 2.65058 0.00074 0.00000 0.00163 0.00163 2.65221 R42 2.04269 0.00014 0.00000 0.00038 0.00038 2.04306 R43 2.61879 -0.00010 0.00000 -0.00020 -0.00020 2.61859 R44 2.05218 -0.00020 0.00000 -0.00056 -0.00056 2.05162 R45 2.61991 -0.00020 0.00000 -0.00042 -0.00042 2.61949 R46 2.05076 -0.00023 0.00000 -0.00064 -0.00064 2.05013 R47 2.65004 0.00054 0.00000 0.00120 0.00120 2.65124 R48 2.05113 -0.00003 0.00000 -0.00008 -0.00008 2.05105 R49 2.64876 0.00036 0.00000 0.00079 0.00079 2.64955 R50 2.05131 -0.00001 0.00000 -0.00003 -0.00003 2.05128 R51 2.70200 -0.00049 0.00000 -0.00118 -0.00118 2.70082 A1 1.55854 0.00058 0.00000 0.00178 0.00178 1.56032 A2 1.86284 0.00006 0.00000 0.00038 0.00038 1.86322 A3 2.08935 0.00003 0.00000 0.00047 0.00047 2.08981 A4 1.91052 0.00034 0.00000 0.00111 0.00111 1.91163 A5 2.27037 -0.00036 0.00000 -0.00112 -0.00112 2.26925 A6 1.95850 -0.00031 0.00000 -0.00060 -0.00060 1.95790 A7 1.78835 0.00082 0.00000 0.00278 0.00278 1.79113 A8 1.78799 0.00070 0.00000 0.00390 0.00390 1.79189 A9 1.87845 0.00029 0.00000 0.00287 0.00287 1.88132 A10 1.89977 0.00004 0.00000 0.00089 0.00089 1.90066 A11 1.93772 -0.00025 0.00000 -0.00225 -0.00224 1.93548 A12 1.92295 -0.00020 0.00000 -0.00068 -0.00068 1.92227 A13 1.90533 -0.00005 0.00000 -0.00085 -0.00085 1.90448 A14 1.91929 0.00016 0.00000 0.00005 0.00005 1.91934 A15 1.93723 0.00016 0.00000 0.00219 0.00218 1.93941 A16 1.94249 0.00011 0.00000 0.00269 0.00268 1.94517 A17 1.85767 -0.00006 0.00000 -0.00141 -0.00141 1.85626 A18 1.92405 -0.00000 0.00000 0.00152 0.00151 1.92556 A19 1.91431 -0.00019 0.00000 -0.00395 -0.00395 1.91036 A20 1.88616 -0.00002 0.00000 -0.00137 -0.00137 1.88479 A21 1.91935 -0.00014 0.00000 -0.00057 -0.00057 1.91878 A22 1.90372 -0.00018 0.00000 -0.00205 -0.00205 1.90167 A23 1.88482 0.00005 0.00000 -0.00000 -0.00000 1.88482 A24 1.89269 0.00029 0.00000 0.00251 0.00251 1.89520 A25 1.95476 0.00006 0.00000 0.00080 0.00080 1.95556 A26 1.90801 -0.00010 0.00000 -0.00081 -0.00081 1.90720 A27 2.14643 -0.00027 0.00000 -0.00113 -0.00113 2.14530 A28 2.10262 0.00025 0.00000 0.00097 0.00097 2.10359 A29 2.03412 0.00002 0.00000 0.00017 0.00017 2.03429 A30 1.91479 0.00052 0.00000 0.00365 0.00365 1.91844 A31 1.92909 -0.00000 0.00000 -0.00025 -0.00025 1.92884 A32 1.92470 -0.00013 0.00000 -0.00098 -0.00098 1.92372 A33 1.90091 -0.00022 0.00000 -0.00102 -0.00102 1.89989 A34 1.89792 -0.00015 0.00000 -0.00047 -0.00047 1.89745 A35 1.89592 -0.00003 0.00000 -0.00099 -0.00099 1.89493 A36 1.98406 -0.00031 0.00000 -0.00093 -0.00094 1.98312 A37 2.12271 -0.00008 0.00000 -0.00042 -0.00043 2.12229 A38 2.17619 0.00039 0.00000 0.00147 0.00146 2.17765 A39 2.08204 -0.00007 0.00000 -0.00027 -0.00027 2.08178 A40 2.04519 0.00006 0.00000 0.00025 0.00025 2.04544 A41 2.15592 0.00000 0.00000 0.00004 0.00003 2.15595 A42 2.13173 0.00001 0.00000 0.00013 0.00013 2.13186 A43 2.05084 0.00039 0.00000 0.00240 0.00240 2.05324 A44 2.10059 -0.00040 0.00000 -0.00251 -0.00251 2.09808 A45 2.00078 0.00011 0.00000 0.00052 0.00052 2.00129 A46 2.07047 0.00064 0.00000 0.00256 0.00256 2.07302 A47 2.21180 -0.00075 0.00000 -0.00303 -0.00303 2.20877 A48 2.05019 -0.00017 0.00000 -0.00079 -0.00079 2.04940 A49 2.11262 -0.00004 0.00000 -0.00037 -0.00037 2.11225 A50 2.12038 0.00021 0.00000 0.00116 0.00116 2.12153 A51 2.06878 -0.00024 0.00000 -0.00105 -0.00105 2.06773 A52 2.12448 -0.00008 0.00000 -0.00076 -0.00076 2.12372 A53 2.08992 0.00033 0.00000 0.00181 0.00181 2.09173 A54 1.92990 -0.00075 0.00000 -0.00314 -0.00314 1.92676 A55 2.13975 0.00024 0.00000 0.00071 0.00071 2.14047 A56 2.21353 0.00051 0.00000 0.00242 0.00242 2.21595 A57 1.92289 -0.00006 0.00000 -0.00075 -0.00075 1.92214 A58 2.11150 -0.00010 0.00000 -0.00044 -0.00044 2.11106 A59 2.24871 0.00016 0.00000 0.00118 0.00118 2.24990 A60 2.07019 -0.00014 0.00000 -0.00054 -0.00054 2.06965 A61 2.08737 -0.00024 0.00000 -0.00096 -0.00096 2.08641 A62 2.12562 0.00038 0.00000 0.00151 0.00151 2.12712 A63 2.12825 -0.00066 0.00000 -0.00267 -0.00267 2.12558 A64 2.07838 0.00062 0.00000 0.00245 0.00245 2.08083 A65 2.07655 0.00004 0.00000 0.00022 0.00022 2.07677 A66 2.00772 -0.00110 0.00000 -0.00457 -0.00457 2.00315 A67 2.12138 0.00046 0.00000 0.00171 0.00171 2.12309 A68 2.15405 0.00064 0.00000 0.00286 0.00286 2.15691 A69 2.10798 -0.00007 0.00000 -0.00025 -0.00025 2.10774 A70 2.09726 0.00018 0.00000 0.00104 0.00104 2.09830 A71 2.07783 -0.00011 0.00000 -0.00077 -0.00077 2.07706 A72 2.10577 0.00020 0.00000 0.00094 0.00094 2.10670 A73 2.06864 0.00039 0.00000 0.00261 0.00261 2.07124 A74 2.10878 -0.00059 0.00000 -0.00354 -0.00354 2.10524 A75 2.09139 -0.00029 0.00000 -0.00122 -0.00122 2.09016 A76 2.10484 -0.00019 0.00000 -0.00150 -0.00150 2.10334 A77 2.08693 0.00048 0.00000 0.00273 0.00273 2.08966 A78 2.09317 -0.00051 0.00000 -0.00229 -0.00229 2.09088 A79 2.10344 0.00000 0.00000 -0.00043 -0.00043 2.10300 A80 2.08658 0.00051 0.00000 0.00272 0.00272 2.08930 A81 2.09147 0.00064 0.00000 0.00261 0.00261 2.09407 A82 2.09394 -0.00021 0.00000 -0.00086 -0.00086 2.09308 A83 2.09777 -0.00043 0.00000 -0.00175 -0.00175 2.09603 A84 3.14037 0.00000 0.00000 0.00001 0.00001 3.14038 A85 3.14083 -0.00000 0.00000 -0.00021 -0.00021 3.14062 D1 0.00546 -0.00003 0.00000 -0.00124 -0.00124 0.00421 D2 -3.11451 -0.00011 0.00000 -0.00675 -0.00675 -3.12126 D3 -0.00536 0.00004 0.00000 0.00232 0.00232 -0.00304 D4 3.12376 0.00004 0.00000 0.00195 0.00195 3.12571 D5 -2.82887 -0.00024 0.00000 -0.01576 -0.01577 -2.84463 D6 -0.74496 -0.00028 0.00000 -0.01444 -0.01444 -0.75940 D7 1.37007 -0.00022 0.00000 -0.01521 -0.01521 1.35487 D8 3.00285 -0.00005 0.00000 -0.00077 -0.00078 3.00207 D9 0.01654 -0.00005 0.00000 -0.00339 -0.00340 0.01314 D10 -1.02039 -0.00011 0.00000 -0.00382 -0.00381 -1.02421 D11 1.05313 0.00006 0.00000 -0.00233 -0.00233 1.05080 D12 3.12503 -0.00013 0.00000 -0.00444 -0.00444 3.12058 D13 1.92943 -0.00003 0.00000 -0.00031 -0.00031 1.92913 D14 -2.28023 0.00014 0.00000 0.00118 0.00118 -2.27905 D15 -0.20833 -0.00005 0.00000 -0.00093 -0.00094 -0.20927 D16 -0.02415 0.00008 0.00000 0.00378 0.00377 -0.02038 D17 3.12111 0.00009 0.00000 0.00395 0.00395 3.12506 D18 -2.98926 0.00003 0.00000 0.00058 0.00058 -2.98868 D19 0.15601 0.00003 0.00000 0.00075 0.00075 0.15675 D20 -0.00389 0.00001 0.00000 -0.00022 -0.00022 -0.00410 D21 3.11531 0.00008 0.00000 0.00546 0.00546 3.12077 D22 -0.00042 0.00003 0.00000 0.00211 0.00212 0.00170 D23 -3.12484 -0.00001 0.00000 -0.00072 -0.00073 -3.12557 D24 -0.00421 0.00004 0.00000 0.00216 0.00215 -0.00205 D25 3.12931 0.00005 0.00000 0.00205 0.00205 3.13136 D26 0.01989 -0.00005 0.00000 -0.00223 -0.00223 0.01767 D27 -3.12557 -0.00006 0.00000 -0.00241 -0.00242 -3.12798 D28 -0.00963 0.00001 0.00000 -0.00002 -0.00002 -0.00965 D29 3.14020 -0.00000 0.00000 0.00010 0.00010 3.14030 D30 -0.89789 -0.00011 0.00000 -0.03405 -0.03405 -0.93195 D31 1.25204 0.00007 0.00000 -0.02860 -0.02860 1.22344 D32 -2.98001 0.00007 0.00000 -0.02964 -0.02964 -3.00965 D33 -2.96697 -0.00022 0.00000 -0.03644 -0.03645 -3.00341 D34 -0.81703 -0.00004 0.00000 -0.03099 -0.03099 -0.84802 D35 1.23410 -0.00005 0.00000 -0.03203 -0.03203 1.20207 D36 1.20687 -0.00026 0.00000 -0.03554 -0.03555 1.17133 D37 -2.92637 -0.00008 0.00000 -0.03009 -0.03009 -2.95647 D38 -0.87524 -0.00009 0.00000 -0.03113 -0.03113 -0.90638 D39 1.24686 -0.00023 0.00000 -0.01692 -0.01692 1.22995 D40 -0.83342 -0.00011 0.00000 -0.01561 -0.01561 -0.84903 D41 -2.94045 -0.00022 0.00000 -0.01678 -0.01678 -2.95724 D42 -2.98037 0.00004 0.00000 -0.01330 -0.01330 -2.99367 D43 1.22253 0.00016 0.00000 -0.01199 -0.01199 1.21054 D44 -0.88450 0.00005 0.00000 -0.01316 -0.01316 -0.89766 D45 -0.87941 -0.00005 0.00000 -0.01475 -0.01475 -0.89416 D46 -2.95970 0.00007 0.00000 -0.01344 -0.01344 -2.97314 D47 1.21646 -0.00003 0.00000 -0.01462 -0.01462 1.20184 D48 -3.03477 -0.00007 0.00000 -0.03582 -0.03582 -3.07059 D49 0.10266 -0.00007 0.00000 -0.03611 -0.03611 0.06656 D50 1.18033 -0.00025 0.00000 -0.03746 -0.03746 1.14287 D51 -1.96542 -0.00025 0.00000 -0.03775 -0.03775 -2.00317 D52 -0.93125 -0.00007 0.00000 -0.03612 -0.03612 -0.96737 D53 2.20618 -0.00008 0.00000 -0.03641 -0.03641 2.16978 D54 1.11611 0.00012 0.00000 0.00459 0.00459 1.12070 D55 -0.98037 0.00007 0.00000 0.00367 0.00367 -0.97670 D56 -3.07704 0.00018 0.00000 0.00569 0.00570 -3.07134 D57 -1.04439 -0.00013 0.00000 -0.00147 -0.00147 -1.04586 D58 -3.14088 -0.00018 0.00000 -0.00238 -0.00238 3.13992 D59 1.04564 -0.00006 0.00000 -0.00036 -0.00036 1.04528 D60 -3.11923 0.00002 0.00000 0.00173 0.00173 -3.11751 D61 1.06746 -0.00003 0.00000 0.00081 0.00081 1.06827 D62 -1.02920 0.00008 0.00000 0.00283 0.00283 -1.02637 D63 1.88995 -0.00006 0.00000 0.00134 0.00134 1.89128 D64 -1.22756 -0.00013 0.00000 -0.00476 -0.00476 -1.23232 D65 -2.23578 0.00021 0.00000 0.00712 0.00712 -2.22866 D66 0.92990 0.00014 0.00000 0.00102 0.00102 0.93092 D67 -0.14384 -0.00003 0.00000 0.00237 0.00237 -0.14147 D68 3.02185 -0.00011 0.00000 -0.00373 -0.00374 3.01811 D69 -0.00090 -0.00007 0.00000 -0.00321 -0.00321 -0.00411 D70 3.13232 -0.00001 0.00000 -0.00073 -0.00073 3.13159 D71 -3.13848 -0.00007 0.00000 -0.00293 -0.00293 -3.14141 D72 -0.00526 -0.00001 0.00000 -0.00045 -0.00045 -0.00572 D73 -3.13499 0.00002 0.00000 0.00086 0.00086 -3.13413 D74 0.01421 -0.00004 0.00000 -0.00176 -0.00176 0.01246 D75 0.00271 0.00001 0.00000 0.00058 0.00058 0.00329 D76 -3.13128 -0.00004 0.00000 -0.00203 -0.00204 -3.13331 D77 3.13678 0.00006 0.00000 0.00276 0.00276 3.13953 D78 -0.00200 0.00005 0.00000 0.00208 0.00208 0.00009 D79 0.00340 0.00001 0.00000 0.00033 0.00033 0.00372 D80 -3.13538 -0.00001 0.00000 -0.00035 -0.00035 -3.13572 D81 0.00150 -0.00001 0.00000 -0.00060 -0.00060 0.00090 D82 3.14157 -0.00001 0.00000 -0.00047 -0.00047 3.14110 D83 3.13527 0.00005 0.00000 0.00211 0.00211 3.13738 D84 -0.00784 0.00005 0.00000 0.00224 0.00223 -0.00561 D85 0.00451 -0.00005 0.00000 -0.00301 -0.00301 0.00150 D86 -3.12335 -0.00005 0.00000 -0.00259 -0.00259 -3.12594 D87 3.12730 0.00000 0.00000 0.00016 0.00016 3.12746 D88 -0.00056 0.00001 0.00000 0.00058 0.00058 0.00002 D89 -2.95467 0.00002 0.00000 0.00095 0.00095 -2.95373 D90 0.19048 0.00002 0.00000 0.00101 0.00101 0.19149 D91 0.20639 -0.00003 0.00000 -0.00231 -0.00232 0.20407 D92 -2.93164 -0.00003 0.00000 -0.00225 -0.00225 -2.93389 D93 3.14147 0.00001 0.00000 0.00053 0.00053 -3.14119 D94 0.00119 -0.00001 0.00000 -0.00032 -0.00032 0.00087 D95 -0.00296 0.00003 0.00000 0.00120 0.00120 -0.00176 D96 3.13995 0.00001 0.00000 0.00035 0.00035 3.14031 D97 3.13938 -0.00001 0.00000 -0.00040 -0.00040 3.13898 D98 -0.00354 0.00001 0.00000 0.00046 0.00046 -0.00308 D99 -0.00072 -0.00001 0.00000 -0.00052 -0.00052 -0.00124 D100 3.13954 0.00001 0.00000 0.00034 0.00034 3.13988 D101 -3.12825 -0.00001 0.00000 -0.00051 -0.00051 -3.12876 D102 0.02918 -0.00004 0.00000 -0.00195 -0.00195 0.02724 D103 0.00978 -0.00001 0.00000 -0.00057 -0.00057 0.00921 D104 -3.11597 -0.00004 0.00000 -0.00201 -0.00201 -3.11798 D105 3.12959 0.00001 0.00000 0.00079 0.00079 3.13038 D106 -0.00941 0.00003 0.00000 0.00147 0.00147 -0.00794 D107 -0.00854 0.00002 0.00000 0.00086 0.00085 -0.00769 D108 3.13564 0.00003 0.00000 0.00154 0.00154 3.13718 D109 -0.00425 -0.00000 0.00000 -0.00011 -0.00011 -0.00436 D110 -3.13874 -0.00001 0.00000 -0.00058 -0.00058 -3.13932 D111 3.12168 0.00003 0.00000 0.00132 0.00132 3.12300 D112 -0.01281 0.00002 0.00000 0.00086 0.00086 -0.01196 D113 0.00180 -0.00001 0.00000 -0.00046 -0.00046 0.00134 D114 -3.13812 0.00000 0.00000 0.00018 0.00018 -3.13794 D115 3.14074 -0.00002 0.00000 -0.00114 -0.00114 3.13960 D116 0.00082 -0.00001 0.00000 -0.00050 -0.00050 0.00032 D117 -0.00264 0.00001 0.00000 0.00051 0.00051 -0.00212 D118 -3.14086 -0.00000 0.00000 -0.00019 -0.00019 -3.14105 D119 3.13192 0.00002 0.00000 0.00096 0.00096 3.13289 D120 -0.00630 0.00000 0.00000 0.00026 0.00026 -0.00604 D121 0.00386 -0.00000 0.00000 -0.00023 -0.00023 0.00363 D122 -3.14111 0.00001 0.00000 0.00048 0.00048 -3.14063 D123 -3.13939 -0.00002 0.00000 -0.00087 -0.00087 -3.14026 D124 -0.00117 -0.00000 0.00000 -0.00016 -0.00016 -0.00134 Item Value Threshold Converged? Maximum Force 0.001895 0.000002 NO RMS Force 0.000323 0.000001 NO Maximum Displacement 0.216205 0.000006 NO RMS Displacement 0.042194 0.000004 NO Predicted change in Energy=-8.298439D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757355 -1.660977 2.637598 2 9 0 -3.562444 -1.030271 1.754618 3 9 0 -6.947380 -0.915721 -1.484128 4 8 0 -0.767073 0.257486 -1.202816 5 7 0 -2.108428 1.992121 0.755520 6 7 0 1.545015 -1.079751 0.269618 7 7 0 -1.803009 2.700039 -0.353638 8 7 0 -3.681659 3.504415 0.599367 9 7 0 8.576325 0.983215 -1.751056 10 6 0 -1.494808 -0.222447 -0.098632 11 6 0 -0.881922 -1.593267 0.315919 12 6 0 -1.368151 0.792602 1.065638 13 6 0 -2.969725 -0.421382 -0.461124 14 6 0 -0.817108 -2.550934 -0.875305 15 6 0 0.481214 -1.424122 0.924283 16 6 0 -3.932988 -0.810244 0.469299 17 6 0 -3.413545 -0.209995 -1.767732 18 6 0 2.646728 -0.976642 1.086466 19 6 0 -5.271916 -0.982734 0.157953 20 6 0 -4.746562 -0.372264 -2.132225 21 6 0 -3.236154 2.475334 1.299803 22 6 0 2.407341 -1.255713 2.409325 23 6 0 -5.657254 -0.756063 -1.157273 24 6 0 3.928919 -0.573875 0.496071 25 6 0 -2.776325 3.595895 -0.402214 26 6 0 5.132017 -0.661112 1.212154 27 6 0 3.953971 -0.083862 -0.818859 28 6 0 6.328517 -0.260774 0.639198 29 6 0 5.145703 0.317601 -1.402028 30 6 0 6.340923 0.233096 -0.673921 31 6 0 7.573069 0.646385 -1.268609 32 1 0 -1.545290 -2.008629 1.082307 33 1 0 -0.313405 1.048860 1.191090 34 1 0 -1.754332 0.391515 2.001336 35 1 0 -0.139026 -2.156127 -1.633054 36 1 0 -1.808019 -2.677585 -1.319414 37 1 0 -0.452032 -3.529806 -0.553713 38 1 0 -0.966919 1.210123 -1.279068 39 1 0 -2.677591 0.085326 -2.507514 40 1 0 -5.987570 -1.281108 0.915261 41 1 0 -5.083242 -0.205536 -3.149734 42 1 0 -3.681214 2.053414 2.189857 43 1 0 3.094955 -1.233145 3.243318 44 1 0 -2.823391 4.340449 -1.184705 45 1 0 5.138951 -1.057700 2.222772 46 1 0 3.021155 -0.022489 -1.369362 47 1 0 7.257309 -0.332017 1.196240 48 1 0 5.160612 0.699234 -2.418112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453999 0.000000 3 F 8.769662 4.686192 0.000000 4 O 4.555564 4.268353 6.296963 0.000000 5 N 5.009996 3.499602 6.073469 2.939944 0.000000 6 N 2.562336 5.319193 8.673137 3.049920 4.797931 7 N 5.875493 4.632016 6.388762 2.785737 1.350799 8 N 7.109185 4.681047 5.877370 4.720722 2.187800 9 N 9.348173 12.794280 15.641695 9.387563 11.021105 10 C 3.824730 2.891753 5.668401 1.406825 2.451616 11 C 2.842888 3.093868 6.363098 2.396879 3.814784 12 C 3.606783 2.934702 6.367689 2.406974 1.443271 13 C 5.002979 2.373094 4.136744 2.421290 2.836733 14 C 3.951132 4.094604 6.373761 2.827895 4.996644 15 C 1.751514 4.146776 7.825786 2.985059 4.290157 16 C 5.236849 1.355641 3.593544 3.736178 3.356217 17 C 6.237684 3.619665 3.614757 2.746177 3.594363 18 C 2.538515 6.245248 9.932702 4.291611 5.615567 19 C 6.554447 2.339636 2.346934 4.866565 4.383436 20 C 7.396290 4.116146 2.357748 4.134818 4.570464 21 C 5.903124 3.550012 5.746540 4.156718 1.342201 22 C 1.714293 6.009808 10.138312 5.041254 5.803074 23 C 7.507805 3.597573 1.340429 4.994320 4.879084 24 C 3.978285 7.610044 11.060377 5.062581 6.565152 25 C 7.025814 5.164429 6.238823 3.977817 2.087708 26 C 4.708428 8.719185 12.379281 6.440121 7.724778 27 C 4.965153 8.000935 10.953265 4.748915 6.598565 28 C 6.082107 9.983356 13.460569 7.349082 8.733334 29 C 6.284183 9.360182 12.156088 5.916436 7.751223 30 C 6.762390 10.274755 13.362456 7.127688 8.748086 31 C 8.187572 11.659791 14.605823 8.349463 9.981958 32 H 2.800351 2.340534 6.079771 3.310994 4.053384 33 H 3.253018 3.898282 7.417950 2.561810 2.074023 34 H 3.305469 2.313356 6.389450 3.355478 2.058976 35 H 4.391713 4.946076 6.922028 2.530826 5.176079 36 H 4.824167 3.904014 5.435469 3.116378 5.118765 37 H 3.890964 4.609852 7.063191 3.855407 5.911803 38 H 5.153311 4.578141 6.350368 0.976355 2.460511 39 H 6.428111 4.493695 4.503389 2.319904 3.821937 40 H 6.971712 2.578503 2.609945 5.840130 5.078119 41 H 8.350096 5.200547 2.598772 4.757541 5.378683 42 H 5.805003 3.116513 5.742976 4.819523 2.129492 43 H 2.452409 6.824833 11.103963 6.074977 6.608077 44 H 7.965480 6.166884 6.687620 4.571582 3.128944 45 H 4.442343 8.714023 12.642811 6.953092 7.998672 46 H 4.885198 7.356538 10.009132 3.802209 5.906471 47 H 6.789187 10.856630 14.467145 8.396052 9.659860 48 H 7.107705 9.823165 12.250873 6.067086 8.036320 6 7 8 9 10 6 N 0.000000 7 N 5.087684 0.000000 8 N 6.959988 2.254897 0.000000 9 N 7.601202 10.612768 12.733385 0.000000 10 C 3.179796 2.949736 4.377102 10.276762 0.000000 11 C 2.481102 4.441754 5.822819 10.018437 1.557763 12 C 3.553293 2.416974 3.594949 10.337442 1.549803 13 C 4.620639 3.334074 4.128362 11.702482 1.531781 14 C 3.009128 5.368134 6.859122 10.074410 2.546438 15 C 1.295705 4.884615 6.459533 8.859093 2.528842 16 C 5.488262 4.187615 4.323929 12.830798 2.571531 17 C 5.430892 3.614110 4.412696 12.049108 2.543148 18 C 1.375371 5.949121 7.769531 6.859496 4.373281 19 C 6.818536 5.085063 4.781033 14.116765 3.861401 20 C 6.771509 4.611607 4.860478 13.397087 3.838209 21 C 6.046444 2.199605 1.322155 12.291005 3.502274 22 C 2.313637 6.403826 7.937927 7.770324 4.752289 23 C 7.349386 5.238862 5.014023 14.351740 4.327982 24 C 2.447487 6.655489 8.635046 5.391891 5.467540 25 C 6.402109 1.323730 1.353204 11.727239 4.039082 26 C 3.732320 7.864072 9.767702 4.831944 6.769445 27 C 2.824826 6.411658 8.555112 4.834646 5.497920 28 C 4.867156 8.710560 10.694946 3.509054 7.858135 29 C 4.208556 7.420225 9.596024 3.511984 6.788732 30 C 5.061084 8.515400 10.619555 2.592280 7.870017 31 C 6.456246 9.641862 11.761231 1.163070 9.184231 32 H 3.327651 4.929494 5.932197 10.928227 2.141871 33 H 2.972174 2.707674 4.210109 9.364178 2.162248 34 H 4.006140 3.298114 3.920492 11.006953 2.203218 35 H 2.759482 5.290378 7.041000 9.264272 2.816330 36 H 4.039918 5.463661 6.738648 11.019182 2.759731 37 H 3.266319 6.377785 7.825621 10.164261 3.497585 38 H 3.735206 1.943018 4.020212 9.557602 1.929859 39 H 5.186547 3.498686 4.727688 11.314992 2.701187 40 H 7.562886 5.913560 5.321489 14.978099 4.725850 41 H 7.509328 5.198120 5.457465 13.782351 4.710241 42 H 6.388858 3.227250 2.152920 12.919883 3.898345 43 H 3.356894 7.238652 8.680867 7.739602 5.766807 44 H 7.111722 2.103045 2.149067 11.897281 4.874906 45 H 4.090437 8.303572 10.062380 5.636682 7.077664 46 H 2.446026 5.631733 7.825768 5.658361 4.695600 47 H 5.835070 9.679094 11.607562 3.486573 8.848065 48 H 4.843678 7.533744 9.754997 3.491805 7.108031 11 12 13 14 15 11 C 0.000000 12 C 2.547718 0.000000 13 C 2.517147 2.523845 0.000000 14 C 1.529817 3.905142 3.056190 0.000000 15 C 1.502284 2.890329 3.851470 2.488747 0.000000 16 C 3.153673 3.082713 1.394552 3.814009 4.479848 17 C 3.558674 3.635495 1.396025 3.608034 4.887761 18 C 3.664061 4.387472 5.852170 4.280783 2.217204 19 C 4.435060 4.383502 2.449175 4.834479 5.820704 20 C 4.734944 4.795508 2.439701 4.665518 6.146405 21 C 4.802494 2.525045 3.400413 5.987173 5.400518 22 C 3.913508 4.500603 6.152107 4.781575 2.437965 23 C 5.067051 5.073076 2.796328 5.169921 6.516132 24 C 4.920956 5.500057 6.966403 5.321110 3.576724 25 C 5.570626 3.463524 4.022361 6.468837 6.129578 26 C 6.151391 6.662352 8.276203 6.581869 4.721760 27 C 5.191520 5.713537 6.941142 5.371482 4.110338 28 C 7.339652 7.780113 9.364497 7.654967 5.968719 29 C 6.552482 6.981784 8.203143 6.637849 5.495706 30 C 7.515642 7.922686 9.336048 7.683020 6.295778 31 C 8.888961 9.242051 10.627448 8.987358 7.706502 32 H 1.095415 2.806875 2.632593 2.157912 2.115027 33 H 2.840769 1.092655 3.456509 4.181174 2.611177 34 H 2.746105 1.088824 2.863860 4.220362 3.074776 35 H 2.160370 4.181948 3.520741 1.090803 2.731392 36 H 2.169727 4.233693 2.678931 1.093242 3.441793 37 H 2.165929 4.705824 4.001206 1.093111 2.736663 38 H 3.226484 2.415152 2.709626 3.785633 3.727076 39 H 3.743510 3.870696 2.128334 3.615988 4.902419 40 H 5.150175 5.065759 3.426508 5.617140 6.470372 41 H 5.620288 5.706798 3.426685 5.373437 7.003267 42 H 4.964470 2.864223 3.695745 6.228831 5.569627 43 H 4.951253 5.363325 7.152775 5.831283 3.499434 44 H 6.421071 4.446233 4.818716 7.184154 6.971265 45 H 6.338283 6.863305 8.564976 6.877679 4.849211 46 H 4.532275 5.085234 6.072450 4.622704 3.698200 47 H 8.283285 8.699448 10.360843 8.626187 6.868924 48 H 7.017314 7.400675 8.437296 6.976889 6.130009 16 17 18 19 20 16 C 0.000000 17 C 2.373695 0.000000 18 C 6.610692 6.742486 0.000000 19 C 1.385431 2.785486 7.972898 0.000000 20 C 2.760734 1.391445 8.086160 2.427670 0.000000 21 C 3.459817 4.080714 6.824218 4.172096 4.708392 22 C 6.645443 7.240446 1.373005 8.007134 8.519653 23 C 2.371027 2.388531 8.604600 1.389131 1.388233 24 C 7.865505 7.692139 1.467924 9.216120 9.067115 25 C 4.638045 4.093347 7.248018 5.244579 4.756160 26 C 9.096614 9.061449 2.508389 10.462151 10.433342 27 C 8.024406 7.429439 2.477136 9.320897 8.803828 28 C 10.277610 10.035122 3.777312 11.632837 11.417119 29 C 9.337908 8.583288 3.756667 10.613727 9.943139 30 C 10.389839 9.825600 4.267260 11.705909 11.199350 31 C 11.727379 11.031237 5.696440 13.026233 12.391803 32 H 2.740987 3.853334 4.317178 3.974247 4.822764 33 H 4.132629 4.466566 3.588313 5.457250 5.719868 34 H 2.921969 4.161812 4.698741 4.202383 5.159760 35 H 4.541523 3.811567 4.067850 5.561575 4.965957 36 H 3.346931 2.977869 5.340997 4.129614 3.822330 37 H 4.534272 4.611459 4.337182 5.497757 5.559205 38 H 3.992021 2.870803 4.841088 5.040501 4.185394 39 H 3.352533 1.084491 6.510978 3.869882 2.151946 40 H 2.154508 3.869282 8.641361 1.083838 3.413689 41 H 3.845277 2.167449 8.848301 3.403002 1.084655 42 H 3.350261 4.566966 7.102222 3.984616 5.069445 43 H 7.567431 8.277563 2.217817 8.921139 9.546045 44 H 5.522370 4.625445 7.959390 6.011180 5.177455 45 H 9.243158 9.475649 2.740244 10.613918 10.824010 46 H 7.236113 6.449746 2.661145 8.487037 7.812921 47 H 11.224076 11.075521 4.656721 12.589002 12.456855 48 H 9.659670 8.646726 4.627120 10.876708 9.969049 21 22 23 24 25 21 C 0.000000 22 C 6.855712 0.000000 23 C 4.726613 8.832212 0.000000 24 C 7.828278 2.537843 9.729413 0.000000 25 C 2.089010 7.636311 5.273462 7.946962 0.000000 26 C 8.937072 3.034902 11.046790 1.402793 9.125248 27 C 7.920612 3.766493 9.640644 1.403489 7.681867 28 C 9.970237 4.415754 12.129771 2.424168 9.942665 29 C 9.067041 4.949784 10.858938 2.424474 8.631649 30 C 10.032130 5.214982 12.048582 2.799616 9.721443 31 C 11.259711 6.620417 13.304913 4.228824 10.796305 32 H 4.797109 4.236880 4.846947 5.689390 5.927052 33 H 3.254091 3.767972 6.109769 4.594958 3.884840 34 H 2.651461 4.494367 5.150394 5.957948 4.133954 35 H 6.296370 4.861642 5.712914 4.856426 6.446400 36 H 5.954195 5.804695 4.305247 6.374484 6.413691 37 H 6.873759 4.703945 5.928936 5.388163 7.496726 38 H 3.660705 5.574067 5.087236 5.504816 3.120053 39 H 4.529878 7.199321 3.377792 7.287115 4.094647 40 H 4.672154 8.526864 2.163373 9.950511 5.986067 41 H 5.513363 9.386951 2.145337 9.728650 5.227008 42 H 1.080875 6.933180 4.795954 8.227131 3.149112 43 H 7.590323 1.081141 9.807853 2.945759 8.430982 44 H 3.133976 8.461362 5.831463 8.518762 1.081142 45 H 9.136552 2.745124 11.316967 2.163275 9.549769 46 H 7.246894 4.021950 8.711940 2.146603 6.902090 47 H 10.862997 5.083993 13.134108 3.409826 10.892996 48 H 9.353240 5.891220 10.987895 3.410328 8.686165 26 27 28 29 30 26 C 0.000000 27 C 2.417854 0.000000 28 C 1.385699 2.792078 0.000000 29 C 2.791418 1.386176 2.429027 0.000000 30 C 2.412124 2.412263 1.402977 1.402082 0.000000 31 C 3.717857 3.719329 2.451851 2.453162 1.429211 32 H 6.813155 6.128705 8.077635 7.506840 8.384630 33 H 5.707632 4.851129 6.792265 6.087763 6.958723 34 H 7.010894 6.384685 8.222734 7.694078 8.527324 35 H 6.173667 4.659380 7.112286 5.839611 6.972666 36 H 7.657617 6.338650 8.710934 7.571804 8.677211 37 H 6.521448 5.599793 7.621381 6.845203 7.766474 38 H 6.848702 5.108948 7.685485 6.178662 7.397658 39 H 8.682342 6.845275 9.546286 7.904428 9.204211 40 H 11.140815 10.162422 12.361364 11.483705 12.522383 41 H 11.116885 9.333756 12.024447 10.390354 11.697590 42 H 9.273488 8.480352 10.390126 9.686545 10.581022 43 H 2.932997 4.308136 4.264138 5.309390 5.294425 44 H 9.697889 8.101914 10.404581 8.929558 10.055641 45 H 1.085670 3.406472 2.134916 3.876941 3.391419 46 H 3.395261 1.084881 3.876821 2.151844 3.401444 47 H 2.150680 3.877402 1.085369 3.410555 2.157920 48 H 3.876878 2.151008 3.410684 1.085492 2.156993 31 32 33 34 35 31 C 0.000000 32 H 9.783678 0.000000 33 H 8.270948 3.298122 0.000000 34 H 9.887259 2.578567 1.779008 0.000000 35 H 8.213605 3.061456 4.275294 4.723186 0.000000 36 H 9.952697 2.506948 4.735282 4.522128 1.776465 37 H 9.074904 2.487117 4.901809 4.858088 1.774807 38 H 8.558580 4.033729 2.560228 3.471483 3.484588 39 H 10.340488 4.307385 4.494156 4.612579 3.497585 40 H 13.869948 4.504559 6.140112 4.679480 6.439335 41 H 12.823674 5.803311 6.570206 6.162113 5.527241 42 H 11.857470 4.721127 3.653601 2.551533 6.699401 43 H 6.628998 5.177183 4.586513 5.262853 5.923642 44 H 11.033564 6.861755 4.772734 5.185347 7.043603 45 H 4.584602 6.847189 5.935499 7.047454 6.628044 46 H 4.601898 5.550482 4.338547 5.859887 3.822132 47 H 2.670666 8.961571 7.695620 9.076417 8.126380 48 H 2.672844 8.034586 6.566083 8.212348 6.070879 36 37 38 39 40 36 H 0.000000 37 H 1.775185 0.000000 38 H 3.977858 4.822673 0.000000 39 H 3.130721 4.673289 2.387603 0.000000 40 H 4.940908 6.152781 6.018991 4.953634 0.000000 41 H 4.493126 6.264041 4.737890 2.506832 4.301029 42 H 6.181116 7.009075 4.484638 5.190946 4.250049 43 H 6.851576 5.680952 6.551363 8.254255 9.376269 44 H 7.092386 8.243932 3.640651 4.458381 6.784084 45 H 7.964390 6.714109 7.395103 9.207629 11.205310 46 H 5.511167 5.002957 4.175191 5.812290 9.378740 47 H 9.695896 8.527727 8.726011 10.611042 13.281813 48 H 7.821245 7.270662 6.253404 7.862716 11.803182 41 42 43 44 45 41 H 0.000000 42 H 5.964878 0.000000 43 H 10.431204 7.604454 0.000000 44 H 5.443735 4.165820 9.257384 0.000000 45 H 11.579432 9.352830 2.291335 10.205382 0.000000 46 H 8.299668 7.867602 4.769481 7.295755 4.296527 47 H 13.084063 11.239610 4.725225 11.363158 2.463295 48 H 10.309725 10.062061 6.328729 8.861380 4.962367 46 47 48 46 H 0.000000 47 H 4.962169 0.000000 48 H 2.489586 4.303854 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2840066 0.0632764 0.0604111 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2271376633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.1729099947 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.005378 -0.005118 -0.006460 Rot= 1.000000 0.000569 0.000098 -0.000346 Ang= 0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3601 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2425. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2239 2107. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25371090 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000057018 -0.000060279 -0.000136532 2 9 -0.000075532 0.000513443 -0.000196366 3 9 -0.000408364 -0.000065341 -0.000102740 4 8 0.000327784 -0.000617570 -0.000119504 5 7 -0.000109222 0.000453627 -0.000288837 6 7 0.000416388 0.000184093 -0.000243733 7 7 0.000116272 -0.000313050 -0.000288390 8 7 -0.000693431 0.000716366 0.000110357 9 7 0.000060270 0.000016513 -0.000043742 10 6 -0.000087410 -0.000528748 -0.000042414 11 6 -0.000061282 0.000108950 0.000156565 12 6 0.000282960 -0.000369868 -0.000255613 13 6 -0.000102250 0.000252298 -0.000073695 14 6 0.000147878 0.000204358 0.000090553 15 6 -0.000170294 0.000176021 0.000241301 16 6 0.000182083 -0.000030951 0.000566963 17 6 0.000145865 0.000301209 0.000341243 18 6 -0.000146936 -0.000237936 -0.000267821 19 6 -0.000271841 -0.000029112 -0.000154485 20 6 -0.000294424 0.000017118 -0.000045842 21 6 0.000341863 -0.000090248 -0.000830190 22 6 -0.000114674 0.000080221 0.000130293 23 6 0.000663593 0.000123287 0.000189591 24 6 -0.000187989 0.000077321 -0.000166929 25 6 -0.000174499 -0.000653063 0.001051927 26 6 -0.000070024 -0.000019506 0.000005945 27 6 -0.000113691 -0.000222873 0.000466776 28 6 0.000147201 0.000083245 -0.000153173 29 6 0.000180976 0.000088544 -0.000135072 30 6 -0.000069594 -0.000057480 0.000138271 31 6 -0.000002537 -0.000003340 0.000008462 32 1 0.000266482 -0.000033729 -0.000236029 33 1 0.000005707 -0.000008243 0.000086281 34 1 -0.000354424 -0.000225987 0.000151650 35 1 0.000044085 -0.000005811 -0.000149248 36 1 0.000055083 -0.000021021 0.000005367 37 1 0.000062532 -0.000007781 -0.000027405 38 1 0.000340151 0.000348800 0.000301128 39 1 -0.000226259 -0.000263707 -0.000178969 40 1 0.000036497 -0.000027809 -0.000008815 41 1 0.000064378 -0.000001094 0.000031162 42 1 -0.000037591 0.000187906 -0.000003256 43 1 -0.000109608 0.000018019 0.000024618 44 1 -0.000017399 -0.000063207 0.000093873 45 1 0.000031981 0.000020041 -0.000037584 46 1 -0.000028581 0.000019336 -0.000046463 47 1 -0.000033916 -0.000003896 -0.000017220 48 1 -0.000015273 -0.000029066 0.000057737 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051927 RMS 0.000248953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001283982 RMS 0.000245024 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 3.98D-06 DEPred=-8.30D-05 R=-4.80D-02 Trust test=-4.80D-02 RLast= 1.44D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00224 0.00250 0.00375 0.00593 0.00747 Eigenvalues --- 0.01132 0.01194 0.01253 0.01395 0.01683 Eigenvalues --- 0.01694 0.01694 0.01741 0.01784 0.01796 Eigenvalues --- 0.01983 0.02055 0.02062 0.02124 0.02131 Eigenvalues --- 0.02164 0.02165 0.02167 0.02172 0.02188 Eigenvalues --- 0.02198 0.02202 0.02220 0.02223 0.02239 Eigenvalues --- 0.02244 0.02258 0.02270 0.02364 0.02402 Eigenvalues --- 0.02488 0.02544 0.02561 0.03883 0.04597 Eigenvalues --- 0.04795 0.05039 0.05436 0.05633 0.05697 Eigenvalues --- 0.05772 0.06330 0.06953 0.09132 0.12534 Eigenvalues --- 0.14527 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16784 Eigenvalues --- 0.16823 0.17877 0.18113 0.21815 0.21992 Eigenvalues --- 0.22362 0.22467 0.23264 0.23616 0.23806 Eigenvalues --- 0.23889 0.23983 0.24570 0.24654 0.24723 Eigenvalues --- 0.24997 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26667 0.27285 0.28303 0.29273 Eigenvalues --- 0.29466 0.29682 0.32241 0.33185 0.34107 Eigenvalues --- 0.34431 0.34445 0.34486 0.34724 0.35010 Eigenvalues --- 0.35266 0.35337 0.35347 0.35372 0.35446 Eigenvalues --- 0.35458 0.35549 0.35878 0.35883 0.35900 Eigenvalues --- 0.36047 0.39159 0.40965 0.41513 0.42269 Eigenvalues --- 0.42764 0.42981 0.44081 0.45217 0.45308 Eigenvalues --- 0.46545 0.46659 0.47054 0.47404 0.47483 Eigenvalues --- 0.47596 0.47870 0.48044 0.49058 0.51909 Eigenvalues --- 0.52121 0.53233 0.55223 0.56257 0.58232 Eigenvalues --- 0.60840 0.65314 1.25835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.49723096D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.39066 0.60934 Iteration 1 RMS(Cart)= 0.03168098 RMS(Int)= 0.00026952 Iteration 2 RMS(Cart)= 0.00047188 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30988 -0.00017 0.00084 -0.00166 -0.00082 3.30906 R2 3.23954 -0.00019 0.00089 -0.00177 -0.00088 3.23867 R3 2.56179 -0.00029 0.00093 -0.00181 -0.00088 2.56091 R4 2.53304 0.00043 -0.00134 0.00258 0.00125 2.53429 R5 2.65851 0.00011 -0.00164 0.00284 0.00121 2.65972 R6 1.84504 0.00025 0.00001 0.00021 0.00022 1.84527 R7 2.55264 -0.00049 -0.00089 0.00106 0.00017 2.55281 R8 2.72739 0.00053 -0.00033 0.00121 0.00088 2.72826 R9 2.53639 0.00013 0.00130 -0.00204 -0.00074 2.53565 R10 2.44853 0.00025 -0.00111 0.00204 0.00092 2.44945 R11 2.59907 -0.00023 -0.00104 0.00151 0.00047 2.59954 R12 2.50149 0.00025 0.00046 -0.00057 -0.00011 2.50138 R13 2.49851 -0.00016 -0.00194 0.00309 0.00115 2.49966 R14 2.55719 -0.00032 -0.00104 0.00143 0.00039 2.55758 R15 2.19788 0.00007 -0.00030 0.00053 0.00023 2.19811 R16 2.94375 -0.00028 -0.00069 0.00064 -0.00005 2.94370 R17 2.92870 -0.00043 -0.00055 0.00016 -0.00039 2.92831 R18 2.89465 0.00009 -0.00014 0.00037 0.00023 2.89488 R19 2.89094 -0.00003 -0.00032 0.00048 0.00016 2.89109 R20 2.83891 -0.00020 -0.00067 0.00080 0.00013 2.83904 R21 2.07003 -0.00031 0.00053 -0.00132 -0.00080 2.06924 R22 2.06482 0.00001 0.00020 -0.00032 -0.00012 2.06470 R23 2.05758 0.00034 0.00039 -0.00018 0.00022 2.05779 R24 2.63532 0.00010 -0.00027 0.00056 0.00029 2.63561 R25 2.63811 -0.00002 -0.00048 0.00079 0.00031 2.63841 R26 2.06132 0.00013 0.00002 0.00015 0.00017 2.06149 R27 2.06593 -0.00005 0.00009 -0.00022 -0.00013 2.06580 R28 2.06568 0.00002 0.00011 -0.00015 -0.00004 2.06564 R29 2.61809 0.00011 -0.00009 0.00027 0.00018 2.61826 R30 2.62945 0.00011 -0.00019 0.00043 0.00024 2.62969 R31 2.04939 -0.00010 0.00009 -0.00030 -0.00020 2.04919 R32 2.59460 0.00015 0.00009 -0.00001 0.00008 2.59469 R33 2.77398 -0.00013 -0.00033 0.00036 0.00004 2.77401 R34 2.62508 -0.00016 -0.00005 -0.00009 -0.00014 2.62494 R35 2.04816 -0.00002 -0.00013 0.00019 0.00006 2.04821 R36 2.62338 -0.00012 -0.00011 0.00005 -0.00006 2.62332 R37 2.04970 -0.00005 -0.00012 0.00013 0.00001 2.04971 R38 2.04256 -0.00006 0.00003 -0.00013 -0.00010 2.04246 R39 2.04306 -0.00005 -0.00022 0.00030 0.00008 2.04314 R40 2.65089 0.00005 -0.00078 0.00135 0.00057 2.65146 R41 2.65221 -0.00034 -0.00099 0.00127 0.00028 2.65249 R42 2.04306 -0.00011 -0.00023 0.00023 0.00000 2.04306 R43 2.61859 0.00014 0.00012 -0.00006 0.00006 2.61865 R44 2.05162 -0.00004 0.00034 -0.00062 -0.00028 2.05134 R45 2.61949 0.00018 0.00025 -0.00024 0.00001 2.61951 R46 2.05013 0.00005 0.00039 -0.00058 -0.00019 2.04994 R47 2.65124 -0.00015 -0.00073 0.00106 0.00033 2.65157 R48 2.05105 -0.00004 0.00005 -0.00014 -0.00009 2.05096 R49 2.64955 -0.00004 -0.00048 0.00075 0.00027 2.64982 R50 2.05128 -0.00007 0.00002 -0.00012 -0.00010 2.05118 R51 2.70082 0.00007 0.00072 -0.00112 -0.00040 2.70042 A1 1.56032 -0.00005 -0.00108 0.00169 0.00060 1.56092 A2 1.86322 -0.00002 -0.00023 0.00031 0.00008 1.86330 A3 2.08981 0.00043 -0.00028 0.00127 0.00099 2.09080 A4 1.91163 -0.00013 -0.00068 0.00077 0.00010 1.91173 A5 2.26925 -0.00031 0.00068 -0.00182 -0.00113 2.26812 A6 1.95790 -0.00023 0.00036 -0.00103 -0.00066 1.95724 A7 1.79113 -0.00044 -0.00169 0.00192 0.00022 1.79136 A8 1.79189 -0.00089 -0.00237 0.00206 -0.00031 1.79158 A9 1.88132 -0.00087 -0.00175 0.00077 -0.00098 1.88033 A10 1.90066 0.00045 -0.00054 0.00161 0.00107 1.90173 A11 1.93548 0.00058 0.00137 0.00078 0.00214 1.93762 A12 1.92227 0.00028 0.00042 -0.00088 -0.00046 1.92181 A13 1.90448 0.00086 0.00052 0.00205 0.00256 1.90704 A14 1.91934 -0.00128 -0.00003 -0.00423 -0.00426 1.91508 A15 1.93941 0.00005 -0.00133 0.00211 0.00078 1.94020 A16 1.94517 -0.00016 -0.00163 0.00169 0.00006 1.94522 A17 1.85626 0.00013 0.00086 -0.00014 0.00072 1.85698 A18 1.92556 -0.00003 -0.00092 0.00082 -0.00010 1.92546 A19 1.91036 0.00003 0.00241 -0.00317 -0.00076 1.90960 A20 1.88479 -0.00001 0.00083 -0.00158 -0.00075 1.88405 A21 1.91878 -0.00012 0.00035 -0.00101 -0.00066 1.91811 A22 1.90167 0.00024 0.00125 -0.00010 0.00114 1.90282 A23 1.88482 -0.00015 0.00000 -0.00183 -0.00183 1.88299 A24 1.89520 0.00008 -0.00153 0.00368 0.00215 1.89736 A25 1.95556 -0.00009 -0.00049 -0.00053 -0.00102 1.95454 A26 1.90720 0.00005 0.00049 -0.00024 0.00025 1.90746 A27 2.14530 -0.00079 0.00069 -0.00272 -0.00204 2.14326 A28 2.10359 0.00082 -0.00059 0.00255 0.00195 2.10554 A29 2.03429 -0.00003 -0.00010 0.00015 0.00005 2.03434 A30 1.91844 0.00010 -0.00222 0.00401 0.00178 1.92022 A31 1.92884 0.00002 0.00015 -0.00016 -0.00001 1.92883 A32 1.92372 0.00001 0.00060 -0.00097 -0.00038 1.92335 A33 1.89989 -0.00006 0.00062 -0.00122 -0.00060 1.89929 A34 1.89745 -0.00006 0.00029 -0.00070 -0.00042 1.89703 A35 1.89493 -0.00001 0.00060 -0.00102 -0.00042 1.89451 A36 1.98312 0.00016 0.00057 -0.00061 -0.00004 1.98308 A37 2.12229 -0.00024 0.00026 -0.00091 -0.00065 2.12164 A38 2.17765 0.00008 -0.00089 0.00163 0.00074 2.17839 A39 2.08178 -0.00013 0.00016 -0.00055 -0.00039 2.08139 A40 2.04544 0.00010 -0.00015 0.00043 0.00027 2.04572 A41 2.15595 0.00002 -0.00002 0.00010 0.00008 2.15604 A42 2.13186 -0.00005 -0.00008 0.00004 -0.00004 2.13182 A43 2.05324 0.00031 -0.00146 0.00334 0.00188 2.05512 A44 2.09808 -0.00026 0.00153 -0.00338 -0.00185 2.09623 A45 2.00129 0.00010 -0.00031 0.00069 0.00038 2.00167 A46 2.07302 -0.00017 -0.00156 0.00225 0.00070 2.07372 A47 2.20877 0.00007 0.00184 -0.00293 -0.00108 2.20769 A48 2.04940 -0.00006 0.00048 -0.00094 -0.00046 2.04894 A49 2.11225 0.00001 0.00022 -0.00037 -0.00014 2.11211 A50 2.12153 0.00005 -0.00070 0.00130 0.00060 2.12213 A51 2.06773 0.00003 0.00064 -0.00103 -0.00039 2.06734 A52 2.12372 -0.00007 0.00046 -0.00095 -0.00049 2.12324 A53 2.09173 0.00004 -0.00110 0.00197 0.00087 2.09260 A54 1.92676 0.00063 0.00191 -0.00185 0.00006 1.92682 A55 2.14047 -0.00015 -0.00044 0.00054 0.00010 2.14057 A56 2.21595 -0.00047 -0.00148 0.00130 -0.00018 2.21577 A57 1.92214 0.00002 0.00046 -0.00075 -0.00029 1.92185 A58 2.11106 -0.00010 0.00027 -0.00073 -0.00046 2.11060 A59 2.24990 0.00008 -0.00072 0.00149 0.00076 2.25066 A60 2.06965 -0.00005 0.00033 -0.00064 -0.00031 2.06934 A61 2.08641 -0.00004 0.00059 -0.00105 -0.00046 2.08595 A62 2.12712 0.00009 -0.00092 0.00168 0.00077 2.12789 A63 2.12558 0.00020 0.00163 -0.00231 -0.00068 2.12489 A64 2.08083 -0.00014 -0.00149 0.00222 0.00072 2.08155 A65 2.07677 -0.00006 -0.00014 0.00009 -0.00004 2.07673 A66 2.00315 0.00083 0.00278 -0.00288 -0.00009 2.00306 A67 2.12309 -0.00039 -0.00104 0.00095 -0.00010 2.12299 A68 2.15691 -0.00044 -0.00174 0.00193 0.00019 2.15710 A69 2.10774 0.00003 0.00015 -0.00017 -0.00002 2.10771 A70 2.09830 0.00002 -0.00063 0.00111 0.00048 2.09878 A71 2.07706 -0.00005 0.00047 -0.00092 -0.00045 2.07661 A72 2.10670 0.00007 -0.00057 0.00107 0.00050 2.10721 A73 2.07124 -0.00000 -0.00159 0.00267 0.00108 2.07232 A74 2.10524 -0.00006 0.00216 -0.00374 -0.00159 2.10365 A75 2.09016 -0.00001 0.00075 -0.00124 -0.00050 2.08967 A76 2.10334 -0.00000 0.00092 -0.00154 -0.00062 2.10272 A77 2.08966 0.00001 -0.00166 0.00278 0.00112 2.09078 A78 2.09088 0.00000 0.00140 -0.00232 -0.00092 2.08996 A79 2.10300 -0.00002 0.00026 -0.00049 -0.00022 2.10278 A80 2.08930 0.00001 -0.00166 0.00280 0.00115 2.09044 A81 2.09407 -0.00004 -0.00159 0.00257 0.00098 2.09506 A82 2.09308 0.00003 0.00052 -0.00080 -0.00028 2.09280 A83 2.09603 0.00000 0.00107 -0.00177 -0.00070 2.09532 A84 3.14038 0.00002 -0.00001 0.00067 0.00066 3.14104 A85 3.14062 0.00001 0.00013 0.00021 0.00034 3.14096 D1 0.00421 0.00005 0.00076 0.00044 0.00120 0.00541 D2 -3.12126 0.00001 0.00411 -0.00652 -0.00241 -3.12367 D3 -0.00304 -0.00008 -0.00141 0.00003 -0.00138 -0.00442 D4 3.12571 -0.00004 -0.00119 0.00088 -0.00031 3.12540 D5 -2.84463 0.00056 0.00961 -0.00515 0.00446 -2.84017 D6 -0.75940 0.00064 0.00880 -0.00485 0.00395 -0.75545 D7 1.35487 -0.00029 0.00927 -0.00857 0.00070 1.35557 D8 3.00207 0.00001 0.00048 0.00013 0.00061 3.00268 D9 0.01314 0.00010 0.00207 -0.00105 0.00103 0.01417 D10 -1.02421 -0.00003 0.00232 -0.00135 0.00097 -1.02324 D11 1.05080 0.00014 0.00142 0.00247 0.00389 1.05470 D12 3.12058 0.00025 0.00271 0.00109 0.00379 3.12438 D13 1.92913 -0.00011 0.00019 0.00045 0.00064 1.92977 D14 -2.27905 0.00006 -0.00072 0.00428 0.00356 -2.27548 D15 -0.20927 0.00017 0.00057 0.00290 0.00346 -0.20580 D16 -0.02038 -0.00013 -0.00230 0.00099 -0.00131 -0.02168 D17 3.12506 0.00003 -0.00241 0.00411 0.00170 3.12676 D18 -2.98868 -0.00011 -0.00035 -0.00075 -0.00110 -2.98978 D19 0.15675 0.00005 -0.00046 0.00237 0.00191 0.15866 D20 -0.00410 -0.00000 0.00013 -0.00078 -0.00064 -0.00475 D21 3.12077 0.00003 -0.00333 0.00641 0.00309 3.12385 D22 0.00170 -0.00006 -0.00129 0.00082 -0.00046 0.00123 D23 -3.12557 -0.00001 0.00044 -0.00062 -0.00017 -3.12574 D24 -0.00205 -0.00006 -0.00131 0.00087 -0.00045 -0.00250 D25 3.13136 -0.00004 -0.00125 0.00130 0.00005 3.13141 D26 0.01767 0.00008 0.00136 -0.00040 0.00095 0.01862 D27 -3.12798 -0.00008 0.00147 -0.00369 -0.00221 -3.13019 D28 -0.00965 -0.00001 0.00001 -0.00031 -0.00030 -0.00995 D29 3.14030 -0.00003 -0.00006 -0.00075 -0.00080 3.13950 D30 -0.93195 0.00002 0.02075 -0.01367 0.00708 -0.92487 D31 1.22344 -0.00010 0.01743 -0.00986 0.00756 1.23101 D32 -3.00965 -0.00012 0.01806 -0.01094 0.00713 -3.00253 D33 -3.00341 -0.00016 0.02221 -0.01557 0.00663 -2.99678 D34 -0.84802 -0.00028 0.01888 -0.01176 0.00712 -0.84090 D35 1.20207 -0.00030 0.01952 -0.01284 0.00668 1.20875 D36 1.17133 0.00071 0.02166 -0.01110 0.01056 1.18189 D37 -2.95647 0.00059 0.01834 -0.00729 0.01104 -2.94542 D38 -0.90638 0.00056 0.01897 -0.00837 0.01061 -0.89577 D39 1.22995 0.00060 0.01031 0.01068 0.02099 1.25093 D40 -0.84903 0.00032 0.00951 0.00918 0.01869 -0.83034 D41 -2.95724 0.00027 0.01023 0.00734 0.01757 -2.93966 D42 -2.99367 -0.00003 0.00810 0.01206 0.02016 -2.97350 D43 1.21054 -0.00030 0.00731 0.01056 0.01786 1.22840 D44 -0.89766 -0.00036 0.00802 0.00873 0.01675 -0.88092 D45 -0.89416 0.00040 0.00899 0.01135 0.02033 -0.87383 D46 -2.97314 0.00012 0.00819 0.00984 0.01804 -2.95510 D47 1.20184 0.00007 0.00891 0.00801 0.01692 1.21876 D48 -3.07059 0.00036 0.02182 0.01701 0.03883 -3.03175 D49 0.06656 0.00017 0.02200 0.01015 0.03216 0.09872 D50 1.14287 0.00055 0.02283 0.01432 0.03714 1.18001 D51 -2.00317 0.00036 0.02300 0.00747 0.03047 -1.97271 D52 -0.96737 0.00046 0.02201 0.01674 0.03875 -0.92862 D53 2.16978 0.00027 0.02218 0.00989 0.03207 2.20185 D54 1.12070 -0.00015 -0.00279 0.00067 -0.00212 1.11858 D55 -0.97670 -0.00015 -0.00224 -0.00028 -0.00252 -0.97922 D56 -3.07134 -0.00016 -0.00347 0.00172 -0.00175 -3.07309 D57 -1.04586 0.00004 0.00089 -0.00358 -0.00268 -1.04854 D58 3.13992 0.00004 0.00145 -0.00453 -0.00308 3.13684 D59 1.04528 0.00004 0.00022 -0.00253 -0.00231 1.04297 D60 -3.11751 0.00005 -0.00105 -0.00019 -0.00124 -3.11875 D61 1.06827 0.00005 -0.00049 -0.00114 -0.00164 1.06664 D62 -1.02637 0.00005 -0.00173 0.00086 -0.00087 -1.02723 D63 1.89128 0.00003 -0.00082 0.00053 -0.00028 1.89100 D64 -1.23232 -0.00001 0.00290 -0.00720 -0.00430 -1.23662 D65 -2.22866 -0.00004 -0.00434 0.00504 0.00070 -2.22796 D66 0.93092 -0.00009 -0.00062 -0.00270 -0.00332 0.92760 D67 -0.14147 -0.00003 -0.00144 0.00071 -0.00074 -0.14221 D68 3.01811 -0.00007 0.00228 -0.00703 -0.00475 3.01335 D69 -0.00411 0.00018 0.00196 -0.00082 0.00114 -0.00296 D70 3.13159 -0.00008 0.00045 -0.00376 -0.00331 3.12828 D71 -3.14141 0.00036 0.00179 0.00578 0.00756 -3.13386 D72 -0.00572 0.00010 0.00028 0.00283 0.00311 -0.00261 D73 -3.13413 0.00008 -0.00053 0.00368 0.00316 -3.13096 D74 0.01246 0.00022 0.00107 0.00449 0.00557 0.01802 D75 0.00329 -0.00010 -0.00036 -0.00276 -0.00312 0.00017 D76 -3.13331 0.00004 0.00124 -0.00195 -0.00071 -3.13402 D77 3.13953 -0.00029 -0.00168 -0.00378 -0.00545 3.13408 D78 0.00009 -0.00023 -0.00127 -0.00306 -0.00433 -0.00425 D79 0.00372 -0.00004 -0.00020 -0.00089 -0.00109 0.00264 D80 -3.13572 0.00002 0.00021 -0.00017 0.00004 -3.13569 D81 0.00090 0.00004 0.00036 0.00079 0.00116 0.00206 D82 3.14110 0.00007 0.00029 0.00137 0.00165 -3.14044 D83 3.13738 -0.00011 -0.00128 -0.00001 -0.00129 3.13609 D84 -0.00561 -0.00008 -0.00136 0.00056 -0.00080 -0.00641 D85 0.00150 0.00010 0.00183 -0.00048 0.00135 0.00285 D86 -3.12594 0.00005 0.00158 -0.00139 0.00019 -3.12575 D87 3.12746 0.00004 -0.00010 0.00115 0.00105 3.12852 D88 0.00002 -0.00001 -0.00035 0.00024 -0.00011 -0.00009 D89 -2.95373 -0.00003 -0.00058 -0.00004 -0.00061 -2.95434 D90 0.19149 -0.00005 -0.00062 -0.00040 -0.00102 0.19048 D91 0.20407 0.00003 0.00141 -0.00171 -0.00030 0.20377 D92 -2.93389 0.00001 0.00137 -0.00208 -0.00070 -2.93460 D93 -3.14119 -0.00000 -0.00032 0.00054 0.00022 -3.14098 D94 0.00087 -0.00003 0.00020 -0.00127 -0.00108 -0.00021 D95 -0.00176 -0.00006 -0.00073 -0.00018 -0.00091 -0.00267 D96 3.14031 -0.00009 -0.00021 -0.00199 -0.00221 3.13810 D97 3.13898 -0.00000 0.00024 -0.00051 -0.00027 3.13871 D98 -0.00308 0.00003 -0.00028 0.00132 0.00104 -0.00205 D99 -0.00124 -0.00003 0.00032 -0.00107 -0.00075 -0.00199 D100 3.13988 0.00000 -0.00021 0.00076 0.00055 3.14043 D101 -3.12876 -0.00002 0.00031 -0.00092 -0.00061 -3.12937 D102 0.02724 -0.00001 0.00119 -0.00227 -0.00108 0.02615 D103 0.00921 -0.00000 0.00035 -0.00056 -0.00021 0.00900 D104 -3.11798 0.00000 0.00122 -0.00190 -0.00068 -3.11866 D105 3.13038 0.00002 -0.00048 0.00117 0.00069 3.13108 D106 -0.00794 0.00001 -0.00089 0.00183 0.00093 -0.00701 D107 -0.00769 -0.00000 -0.00052 0.00083 0.00031 -0.00738 D108 3.13718 -0.00000 -0.00094 0.00148 0.00054 3.13772 D109 -0.00436 -0.00000 0.00007 -0.00014 -0.00007 -0.00443 D110 -3.13932 0.00001 0.00035 -0.00046 -0.00010 -3.13942 D111 3.12300 -0.00000 -0.00081 0.00121 0.00040 3.12340 D112 -0.01196 0.00000 -0.00052 0.00089 0.00037 -0.01159 D113 0.00134 0.00000 0.00028 -0.00040 -0.00012 0.00122 D114 -3.13794 -0.00001 -0.00011 0.00007 -0.00004 -3.13798 D115 3.13960 0.00000 0.00070 -0.00106 -0.00036 3.13924 D116 0.00032 -0.00000 0.00031 -0.00059 -0.00028 0.00004 D117 -0.00212 0.00000 -0.00031 0.00057 0.00025 -0.00187 D118 -3.14105 0.00001 0.00012 0.00008 0.00019 -3.14086 D119 3.13289 -0.00000 -0.00059 0.00087 0.00028 3.13317 D120 -0.00604 0.00001 -0.00016 0.00038 0.00022 -0.00582 D121 0.00363 -0.00000 0.00014 -0.00030 -0.00016 0.00347 D122 -3.14063 -0.00001 -0.00029 0.00019 -0.00010 -3.14073 D123 -3.14026 0.00000 0.00053 -0.00077 -0.00024 -3.14050 D124 -0.00134 -0.00000 0.00010 -0.00028 -0.00018 -0.00151 Item Value Threshold Converged? Maximum Force 0.001284 0.000002 NO RMS Force 0.000245 0.000001 NO Maximum Displacement 0.181800 0.000006 NO RMS Displacement 0.031730 0.000004 NO Predicted change in Energy=-7.572024D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756364 -1.662768 2.623054 2 9 0 -3.559026 -0.934067 1.770744 3 9 0 -6.957558 -0.888782 -1.455661 4 8 0 -0.765590 0.257798 -1.222553 5 7 0 -2.123437 1.981803 0.753315 6 7 0 1.552452 -1.077491 0.258931 7 7 0 -1.849167 2.696347 -0.359834 8 7 0 -3.722606 3.469920 0.628417 9 7 0 8.598005 0.973692 -1.726478 10 6 0 -1.490095 -0.221247 -0.115052 11 6 0 -0.875414 -1.591921 0.297216 12 6 0 -1.359342 0.793091 1.049110 13 6 0 -2.968087 -0.415742 -0.467821 14 6 0 -0.805374 -2.547113 -0.895805 15 6 0 0.485732 -1.421692 0.909892 16 6 0 -3.932193 -0.758867 0.479793 17 6 0 -3.415877 -0.239837 -1.778502 18 6 0 2.651402 -0.977467 1.080292 19 6 0 -5.274939 -0.923596 0.180501 20 6 0 -4.752839 -0.396227 -2.131410 21 6 0 -3.248685 2.445602 1.318255 22 6 0 2.406967 -1.258000 2.401963 23 6 0 -5.663158 -0.735923 -1.139932 24 6 0 3.936909 -0.575740 0.496385 25 6 0 -2.836672 3.577307 -0.389084 26 6 0 5.136322 -0.666006 1.218836 27 6 0 3.969839 -0.084305 -0.818001 28 6 0 6.336606 -0.267498 0.652475 29 6 0 5.165109 0.315376 -1.395137 30 6 0 6.356155 0.227407 -0.660354 31 6 0 7.591899 0.638596 -1.248489 32 1 0 -1.539039 -2.011199 1.060639 33 1 0 -0.306969 1.064781 1.160720 34 1 0 -1.727000 0.384449 1.989124 35 1 0 -0.128133 -2.149770 -1.653111 36 1 0 -1.795231 -2.677033 -1.341153 37 1 0 -0.437278 -3.525136 -0.575153 38 1 0 -0.962001 1.211461 -1.296370 39 1 0 -2.681158 0.020241 -2.532448 40 1 0 -5.990795 -1.185645 0.950986 41 1 0 -5.091844 -0.258641 -3.152505 42 1 0 -3.670189 2.016146 2.216072 43 1 0 3.091104 -1.237816 3.238925 44 1 0 -2.909148 4.322287 -1.169226 45 1 0 5.137632 -1.062974 2.229167 46 1 0 3.040660 -0.019682 -1.374056 47 1 0 7.261945 -0.341218 1.214828 48 1 0 5.185336 0.697920 -2.410728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.458703 0.000000 3 F 8.760111 4.686337 0.000000 4 O 4.560002 4.264230 6.301543 0.000000 5 N 5.007202 3.405639 6.040576 2.952963 0.000000 6 N 2.562300 5.332294 8.683070 3.057959 4.807895 7 N 5.889677 4.543444 6.336374 2.804451 1.350888 8 N 7.098185 4.552666 5.814342 4.742126 2.188021 9 N 9.346694 12.793104 15.669004 9.404433 11.050565 10 C 3.823844 2.888738 5.668860 1.407463 2.451247 11 C 2.842048 3.131426 6.368630 2.396502 3.812753 12 C 3.603436 2.888328 6.359449 2.408222 1.443735 13 C 4.998011 2.372560 4.137084 2.423690 2.820076 14 C 3.950121 4.158726 6.396316 2.824159 4.996795 15 C 1.751081 4.164002 7.828307 2.988949 4.291393 16 C 5.233848 1.355175 3.593841 3.736170 3.295100 17 C 6.229447 3.619336 3.615088 2.753314 3.607795 18 C 2.537897 6.248842 9.938361 4.301722 5.627013 19 C 6.548973 2.339517 2.347220 4.868108 4.324514 20 C 7.386499 4.115977 2.357972 4.141488 4.570604 21 C 5.884014 3.423919 5.706878 4.172283 1.341809 22 C 1.713828 6.008031 10.134688 5.049741 5.808521 23 C 7.498624 3.597036 1.341089 4.998047 4.847684 24 C 3.977464 7.611927 11.072393 5.075730 6.582920 25 C 7.031448 5.053626 6.169703 4.000398 2.087920 26 C 4.706315 8.716969 12.388079 6.453400 7.741556 27 C 4.965765 8.006716 10.975509 4.764975 6.623129 28 C 6.080219 9.980900 13.474606 7.364296 8.754532 29 C 6.284580 9.364531 12.182475 5.933489 7.779185 30 C 6.761005 10.274730 13.384070 7.143966 8.773815 31 C 8.185943 11.658995 14.630874 8.366200 10.009953 32 H 2.798467 2.396833 6.078810 3.310520 4.047225 33 H 3.272403 3.865669 7.408926 2.557645 2.075202 34 H 3.280253 2.267707 6.391118 3.354880 2.058136 35 H 4.393756 4.997173 6.947670 2.527473 5.180928 36 H 4.822271 3.979045 5.464482 3.112468 5.118521 37 H 3.888666 4.686383 7.087997 3.851949 5.910528 38 H 5.155177 4.555767 6.354769 0.976472 2.478622 39 H 6.420925 4.494309 4.502597 2.332736 3.867171 40 H 6.967612 2.578526 2.610499 5.840425 5.002826 41 H 8.338477 5.200395 2.599471 4.765280 5.393187 42 H 5.770131 2.985704 5.720754 4.832456 2.129151 43 H 2.451713 6.817041 11.096692 6.084056 6.613293 44 H 7.977359 6.057641 6.605067 4.595405 3.129117 45 H 4.439641 8.709686 12.645233 6.964686 8.010738 46 H 4.888213 7.367613 10.036252 3.819357 5.932920 47 H 6.786175 10.851448 14.478452 8.410765 9.679607 48 H 7.108277 9.829138 12.283307 6.084323 8.067073 6 7 8 9 10 6 N 0.000000 7 N 5.118177 0.000000 8 N 6.974361 2.254957 0.000000 9 N 7.601909 10.676079 12.789611 0.000000 10 C 3.182784 2.949781 4.377393 10.285638 0.000000 11 C 2.482063 4.446251 5.817081 10.021146 1.557737 12 C 3.549931 2.418147 3.595471 10.338534 1.549597 13 C 4.626160 3.308888 4.107238 11.717049 1.531906 14 C 3.008745 5.373140 6.858439 10.075199 2.547169 15 C 1.296193 4.901245 6.458886 8.859869 2.528927 16 C 5.498330 4.120980 4.236585 12.840376 2.570353 17 C 5.434803 3.617786 4.432792 12.075128 2.544808 18 C 1.375620 5.985482 7.785334 6.859087 4.376382 19 C 6.829575 5.013169 4.681169 14.131343 3.860788 20 C 6.777503 4.597152 4.860568 13.427051 3.839507 21 C 6.048576 2.199433 1.322764 12.319943 3.501298 22 C 2.314166 6.432656 7.941685 7.768747 4.753663 23 C 7.357888 5.189947 4.958015 14.375243 4.327785 24 C 2.448218 6.702115 8.663312 5.391445 5.472833 25 C 6.430511 1.323673 1.353411 11.803359 4.039477 26 C 3.732943 7.911680 9.794646 4.831846 6.773956 27 C 2.826651 6.465507 8.596416 4.833696 5.506703 28 C 4.868171 8.764475 10.731105 3.509117 7.864381 29 C 4.210381 7.479368 9.645590 3.511117 6.798407 30 C 5.061956 8.573989 10.665658 2.592191 7.877962 31 C 6.456948 9.703493 11.813433 1.163191 9.192749 32 H 3.327441 4.926958 5.915864 10.928736 2.142095 33 H 2.976575 2.711543 4.211249 9.361773 2.163619 34 H 3.985679 3.298090 3.918431 10.989023 2.202395 35 H 2.762255 5.302771 7.050286 9.268597 2.817760 36 H 4.040518 5.462518 6.736394 11.022505 2.761759 37 H 3.262773 6.383310 7.821303 10.158806 3.497971 38 H 3.739083 1.966990 4.052947 9.572631 1.930557 39 H 5.188475 3.545984 4.793325 11.348048 2.705689 40 H 7.575699 5.825907 5.188739 14.988818 4.724701 41 H 7.513660 5.200569 5.483826 13.818979 4.711700 42 H 6.377850 3.227087 2.153336 12.928225 3.897804 43 H 3.357606 7.268768 8.683558 7.737697 5.768012 44 H 7.148644 2.102940 2.149364 11.997425 4.875315 45 H 4.090912 8.345705 10.080345 5.636428 7.080300 46 H 2.449565 5.684705 7.869498 5.656420 4.706747 47 H 5.835592 9.732354 11.641693 3.487883 8.853314 48 H 4.845308 7.595005 9.811820 3.491498 7.118735 11 12 13 14 15 11 C 0.000000 12 C 2.547118 0.000000 13 C 2.519516 2.520003 0.000000 14 C 1.529901 3.904681 3.066470 0.000000 15 C 1.502354 2.885991 3.852129 2.488789 0.000000 16 C 3.173517 3.058145 1.394707 3.855787 4.488027 17 C 3.548336 3.645774 1.396188 3.594078 4.883318 18 C 3.664586 4.384281 5.855839 4.279959 2.217318 19 C 4.451528 4.362727 2.449449 4.875577 5.827988 20 C 4.728883 4.800626 2.439928 4.662135 6.143592 21 C 4.793384 2.524450 3.384685 5.983229 5.391530 22 C 3.913500 4.496917 6.151119 4.780818 2.438076 23 C 5.071550 5.064841 2.796007 5.190190 6.517738 24 C 4.922473 5.498135 6.973828 5.321067 3.577324 25 C 5.571216 3.464500 3.995986 6.472360 6.141310 26 C 6.152046 6.659687 8.281842 6.581339 4.721705 27 C 5.195487 5.714552 6.954660 5.373466 4.112568 28 C 7.341221 7.778803 9.373065 7.655174 5.969183 29 C 6.556657 6.983625 8.218475 6.640018 5.497921 30 C 7.518143 7.922826 9.348380 7.683807 6.296591 31 C 8.891557 9.242702 10.641164 8.988176 7.707204 32 H 1.094992 2.810064 2.631322 2.157115 2.114224 33 H 2.850760 1.092594 3.453352 4.186105 2.621800 34 H 2.737478 1.088938 2.866562 4.215004 3.053370 35 H 2.161805 4.180707 3.532295 1.090893 2.734211 36 H 2.169742 4.236167 2.692905 1.093174 3.441784 37 H 2.165713 4.704840 4.010592 1.093089 2.735285 38 H 3.225827 2.415407 2.712685 3.783102 3.727870 39 H 3.723812 3.895132 2.129576 3.576097 4.894698 40 H 5.172969 5.037398 3.426737 5.670346 6.480958 41 H 5.608609 5.717629 3.426741 5.357576 6.997508 42 H 4.950851 2.863158 3.689215 6.222080 5.549461 43 H 4.950990 5.359696 7.150495 5.830334 3.499453 44 H 6.423736 4.447262 4.790027 7.189525 6.988651 45 H 6.337897 6.859169 8.567109 6.876587 4.848643 46 H 4.538801 5.088453 6.089595 4.626943 3.702662 47 H 8.283892 8.697167 10.367758 8.625681 6.868585 48 H 7.022038 7.403536 8.455379 6.979530 6.132336 16 17 18 19 20 16 C 0.000000 17 C 2.373999 0.000000 18 C 6.614538 6.747494 0.000000 19 C 1.385524 2.785916 7.977431 0.000000 20 C 2.761042 1.391571 8.091703 2.428093 0.000000 21 C 3.382133 4.102370 6.825325 4.092882 4.715788 22 C 6.642952 7.240059 1.373049 8.003649 8.518036 23 C 2.370713 2.388335 8.609277 1.389057 1.388201 24 C 7.871250 7.703986 1.467944 9.223824 9.080157 25 C 4.556042 4.103236 7.281757 5.150505 4.743034 26 C 9.099053 9.072252 2.508193 10.466081 10.444733 27 C 8.036256 7.449533 2.477807 9.336344 8.826520 28 C 10.281998 10.050937 3.777275 11.639638 11.434263 29 C 9.350415 8.607470 3.757381 10.630724 9.970666 30 C 10.398210 9.846887 4.266938 11.718113 11.223310 31 C 11.736462 11.055482 5.695910 13.039860 12.419459 32 H 2.762771 3.836791 4.316107 3.989294 4.808932 33 H 4.114802 4.472847 3.595721 5.440146 5.721750 34 H 2.906566 4.175768 4.674526 4.191655 5.171456 35 H 4.577637 3.804317 4.070823 5.599575 4.969063 36 H 3.400266 2.959339 5.340830 4.183101 3.817594 37 H 4.580348 4.594920 4.332558 5.544546 5.553024 38 H 3.982334 2.891405 4.847331 5.033989 4.201476 39 H 3.353460 1.084383 6.517938 3.870221 2.150846 40 H 2.154531 3.869737 8.645671 1.083867 3.414217 41 H 3.845597 2.167281 8.853877 3.403619 1.084661 42 H 3.283901 4.594645 7.086200 3.919293 5.088446 43 H 7.561012 8.277157 2.218291 8.913101 9.543386 44 H 5.439119 4.630440 8.004214 5.910839 5.156488 45 H 9.241998 9.481639 2.740176 10.613110 10.829617 46 H 7.252850 6.472937 2.663212 8.507813 7.839260 47 H 11.226015 11.089913 4.656180 12.592952 12.472183 48 H 9.675054 8.675250 4.627630 10.897758 10.002125 21 22 23 24 25 21 C 0.000000 22 C 6.846713 0.000000 23 C 4.689826 8.828618 0.000000 24 C 7.838159 2.537209 9.739840 0.000000 25 C 2.089382 7.659365 5.211213 7.994576 0.000000 26 C 8.944290 3.033089 11.054296 1.403095 9.173862 27 C 7.941732 3.766735 9.660377 1.403639 7.740798 28 C 9.984085 4.414053 12.141930 2.424442 10.000819 29 C 9.093530 4.949832 10.882175 2.424958 8.699473 30 C 10.054264 5.213474 12.067389 2.799257 9.787925 31 C 11.285907 6.618640 13.326575 4.228256 10.868748 32 H 4.780411 4.235259 4.845328 5.689019 5.917511 33 H 3.253486 3.781725 6.101171 4.598169 3.887682 34 H 2.648385 4.467410 5.151657 5.935494 4.132987 35 H 6.299548 4.864731 5.735749 4.860296 6.460136 36 H 5.952005 5.803709 4.332350 6.375688 6.411536 37 H 6.865764 4.700304 5.950505 5.383367 7.499094 38 H 3.686229 5.579055 5.090938 5.514289 3.151949 39 H 4.586106 7.202175 3.376863 7.302591 4.155828 40 H 4.565086 8.522498 2.163686 9.956805 5.867708 41 H 5.540565 9.385254 2.145844 9.743374 5.238014 42 H 1.080821 6.905534 4.775832 8.218463 3.149415 43 H 7.579543 1.081183 9.801194 2.945378 8.454962 44 H 3.134453 8.494355 5.759420 8.580992 1.081143 45 H 9.136202 2.743069 11.318784 2.163716 9.590462 46 H 7.272003 4.024093 8.736376 2.147327 6.960713 47 H 10.874300 5.081396 13.143780 3.409842 10.950316 48 H 9.385755 5.891261 11.016381 3.410584 8.759596 26 27 28 29 30 26 C 0.000000 27 C 2.418215 0.000000 28 C 1.385732 2.792390 0.000000 29 C 2.792274 1.386183 2.429992 0.000000 30 C 2.411956 2.411747 1.403151 1.402225 0.000000 31 C 3.717463 3.718497 2.451618 2.452608 1.429000 32 H 6.811389 6.131064 8.076687 7.509287 8.384943 33 H 5.712129 4.850446 6.794878 6.085857 6.958070 34 H 6.985842 6.368175 8.199597 7.678486 8.507748 35 H 6.177712 4.664433 7.116989 5.844819 6.977287 36 H 7.657950 6.342866 8.712472 7.576527 8.680112 37 H 6.515983 5.596514 7.616087 6.841684 7.761415 38 H 6.858622 5.121611 7.697726 6.193077 7.411363 39 H 8.698050 6.869209 9.567999 7.933757 9.231505 40 H 11.142464 10.176271 12.365149 11.498329 12.531573 41 H 11.130586 9.359188 12.045224 10.422232 11.726199 42 H 9.259755 8.484546 10.382476 9.695150 10.583052 43 H 2.930980 4.308295 4.261985 5.309278 5.292618 44 H 9.762965 8.176911 10.481826 9.016651 10.142625 45 H 1.085521 3.406870 2.134544 3.877652 3.391049 46 H 3.395972 1.084780 3.877048 2.150812 3.400431 47 H 2.150296 3.877674 1.085324 3.411708 2.158726 48 H 3.877683 2.150835 3.411842 1.085437 2.157779 31 32 33 34 35 31 C 0.000000 32 H 9.784044 0.000000 33 H 8.269101 3.315066 0.000000 34 H 9.868566 2.576148 1.779210 0.000000 35 H 8.218126 3.061748 4.275859 4.716409 0.000000 36 H 9.955912 2.505509 4.740828 4.524164 1.776102 37 H 9.069604 2.486303 4.908928 4.850129 1.774597 38 H 8.573195 4.034105 2.547130 3.473275 3.481447 39 H 10.371433 4.282693 4.513017 4.635480 3.464119 40 H 13.880026 4.528984 6.116721 4.660781 6.487038 41 H 12.857202 5.783120 6.576502 6.178357 5.519328 42 H 11.863197 4.700673 3.651042 2.547533 6.698627 43 H 6.626836 5.175063 4.600847 5.235253 5.926817 44 H 11.128694 6.852922 4.776121 5.184517 7.060858 45 H 4.583978 6.844160 5.942441 7.019674 6.631855 46 H 4.600312 5.555855 4.336793 5.848494 3.828367 47 H 2.671486 8.959348 7.698586 9.051367 8.130755 48 H 2.673175 8.037844 6.561649 8.199838 6.075877 36 37 38 39 40 36 H 0.000000 37 H 1.774844 0.000000 38 H 3.977016 4.819838 0.000000 39 H 3.078853 4.629871 2.429484 0.000000 40 H 5.008083 6.216420 6.007120 4.954005 0.000000 41 H 4.471831 6.243214 4.760466 2.504726 4.301871 42 H 6.180230 6.996318 4.507665 5.245022 4.151762 43 H 6.850162 5.677015 6.557097 8.258963 9.365804 44 H 7.089488 8.248946 3.672163 4.518623 6.658015 45 H 7.963477 6.708657 7.403243 9.218450 11.202263 46 H 5.518010 5.002249 4.188442 5.838037 9.398536 47 H 9.696468 8.521701 8.737861 10.631934 13.282235 48 H 7.827044 7.267553 6.268594 7.896569 11.821795 41 42 43 44 45 41 H 0.000000 42 H 6.001449 0.000000 43 H 10.429276 7.572951 0.000000 44 H 5.448161 4.166259 9.292447 0.000000 45 H 11.586697 9.330534 2.288767 10.261617 0.000000 46 H 8.328121 7.878395 4.771372 7.368505 4.297554 47 H 13.103302 11.228143 4.721945 11.440416 2.462218 48 H 10.348220 10.077962 6.328622 8.955335 4.963028 46 47 48 46 H 0.000000 47 H 4.962354 0.000000 48 H 2.487826 4.305435 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2872120 0.0630003 0.0602973 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.2080309316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.1536122612 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.002284 0.005563 0.002886 Rot= 1.000000 -0.000158 -0.000062 0.000360 Ang= -0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 4.01D-15 for 1295 812. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2447 941. Error on total polarization charges = 0.00598 SCF Done: E(RAPFD) = -1794.25374193 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000182817 -0.000018296 0.000062347 2 9 -0.000230796 -0.000369290 0.000140808 3 9 0.000047360 -0.000030907 0.000029351 4 8 -0.000100426 0.000101513 -0.000012101 5 7 0.000400234 0.000648127 -0.000425462 6 7 0.000199551 0.000146686 0.000093029 7 7 0.000660292 -0.000745403 -0.000321539 8 7 -0.000512642 0.000198513 0.000317312 9 7 -0.000166209 -0.000055957 0.000090676 10 6 -0.000091496 -0.000063526 0.000202689 11 6 -0.000003558 0.000313733 -0.000383618 12 6 0.000265478 0.000180853 0.000052990 13 6 0.000014170 0.000115065 -0.000379064 14 6 0.000065249 0.000131872 0.000071769 15 6 0.000311491 0.000062857 0.000029891 16 6 -0.000036453 -0.000068970 -0.000246037 17 6 0.000227215 -0.000211712 0.000301210 18 6 -0.000172884 -0.000051159 -0.000372578 19 6 -0.000069298 -0.000007625 -0.000116267 20 6 -0.000114453 -0.000067936 0.000134732 21 6 -0.000026803 0.000790593 -0.000764085 22 6 -0.000091524 -0.000016986 0.000061788 23 6 0.000010127 0.000080104 -0.000013123 24 6 -0.000036647 0.000071153 -0.000199027 25 6 -0.000113011 -0.000911339 0.001218960 26 6 -0.000166224 0.000091868 -0.000256510 27 6 -0.000152950 -0.000219589 0.000486155 28 6 -0.000163638 0.000092072 -0.000297921 29 6 0.000219338 -0.000061543 0.000307633 30 6 0.000016485 -0.000027644 0.000109327 31 6 0.000399438 0.000117952 -0.000204981 32 1 -0.000306852 -0.000039735 0.000173825 33 1 0.000079082 -0.000058496 -0.000065909 34 1 0.000206130 0.000104060 -0.000068724 35 1 0.000042043 0.000082691 0.000035881 36 1 -0.000046908 0.000010927 0.000009015 37 1 0.000062604 -0.000032618 -0.000016094 38 1 -0.000278549 -0.000318246 0.000179785 39 1 0.000133253 0.000058684 0.000031323 40 1 0.000014948 0.000026434 -0.000059412 41 1 -0.000001240 0.000001441 0.000079903 42 1 -0.000111869 0.000045107 -0.000101494 43 1 -0.000096325 0.000033767 -0.000046047 44 1 -0.000027893 -0.000044384 0.000114785 45 1 -0.000021815 -0.000047340 0.000031107 46 1 -0.000172312 -0.000063184 0.000037699 47 1 0.000040243 0.000039935 -0.000107964 48 1 0.000080863 -0.000014120 0.000053966 ------------------------------------------------------------------- Cartesian Forces: Max 0.001218960 RMS 0.000248597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001098397 RMS 0.000247966 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.10D-05 DEPred=-7.57D-05 R= 4.10D-01 Trust test= 4.10D-01 RLast= 1.08D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00246 0.00272 0.00375 0.00680 0.00742 Eigenvalues --- 0.01110 0.01192 0.01259 0.01432 0.01687 Eigenvalues --- 0.01694 0.01696 0.01729 0.01786 0.01797 Eigenvalues --- 0.01983 0.02053 0.02062 0.02123 0.02131 Eigenvalues --- 0.02161 0.02166 0.02170 0.02173 0.02187 Eigenvalues --- 0.02198 0.02202 0.02220 0.02223 0.02240 Eigenvalues --- 0.02247 0.02259 0.02298 0.02364 0.02438 Eigenvalues --- 0.02496 0.02554 0.02564 0.03938 0.04686 Eigenvalues --- 0.04791 0.05421 0.05497 0.05656 0.05693 Eigenvalues --- 0.05865 0.06347 0.07053 0.09076 0.12516 Eigenvalues --- 0.13702 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16188 0.16778 Eigenvalues --- 0.16818 0.18076 0.19904 0.21506 0.21999 Eigenvalues --- 0.22279 0.22540 0.23315 0.23625 0.23840 Eigenvalues --- 0.23908 0.24485 0.24630 0.24690 0.24798 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.26481 0.27118 0.28309 0.29220 0.29416 Eigenvalues --- 0.29536 0.31591 0.32423 0.32972 0.34346 Eigenvalues --- 0.34434 0.34454 0.34492 0.34725 0.35182 Eigenvalues --- 0.35260 0.35335 0.35346 0.35396 0.35457 Eigenvalues --- 0.35511 0.35566 0.35877 0.35883 0.35929 Eigenvalues --- 0.36128 0.39139 0.41006 0.41517 0.42213 Eigenvalues --- 0.42572 0.42953 0.44018 0.45240 0.45573 Eigenvalues --- 0.46548 0.46901 0.47207 0.47305 0.47429 Eigenvalues --- 0.47644 0.47872 0.48162 0.49591 0.51907 Eigenvalues --- 0.52265 0.52934 0.55421 0.55884 0.59520 Eigenvalues --- 0.61232 0.65075 1.25795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-6.47819093D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.22204 0.31805 0.45991 Iteration 1 RMS(Cart)= 0.02015101 RMS(Int)= 0.00005283 Iteration 2 RMS(Cart)= 0.00013173 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30906 -0.00008 0.00127 -0.00158 -0.00031 3.30875 R2 3.23867 0.00001 0.00136 -0.00153 -0.00018 3.23849 R3 2.56091 0.00012 0.00138 -0.00149 -0.00011 2.56080 R4 2.53429 -0.00005 -0.00198 0.00223 0.00025 2.53455 R5 2.65972 -0.00040 -0.00217 0.00202 -0.00015 2.65957 R6 1.84527 -0.00027 -0.00016 0.00001 -0.00015 1.84511 R7 2.55281 -0.00085 -0.00080 0.00009 -0.00071 2.55210 R8 2.72826 -0.00016 -0.00093 0.00101 0.00008 2.72835 R9 2.53565 0.00036 0.00156 -0.00138 0.00018 2.53583 R10 2.44945 -0.00018 -0.00156 0.00164 0.00008 2.44953 R11 2.59954 -0.00049 -0.00115 0.00075 -0.00040 2.59914 R12 2.50138 0.00020 0.00043 -0.00027 0.00016 2.50154 R13 2.49966 -0.00081 -0.00236 0.00196 -0.00040 2.49926 R14 2.55758 -0.00025 -0.00109 0.00089 -0.00020 2.55738 R15 2.19811 -0.00020 -0.00040 0.00038 -0.00002 2.19809 R16 2.94370 -0.00068 -0.00048 -0.00073 -0.00121 2.94248 R17 2.92831 0.00017 -0.00011 0.00019 0.00008 2.92839 R18 2.89488 0.00009 -0.00029 0.00049 0.00020 2.89508 R19 2.89109 -0.00019 -0.00036 0.00009 -0.00027 2.89082 R20 2.83904 -0.00018 -0.00060 0.00034 -0.00027 2.83877 R21 2.06924 0.00032 0.00102 -0.00082 0.00020 2.06944 R22 2.06470 0.00005 0.00024 -0.00019 0.00005 2.06476 R23 2.05779 -0.00017 0.00013 -0.00023 -0.00010 2.05769 R24 2.63561 0.00032 -0.00043 0.00083 0.00040 2.63601 R25 2.63841 -0.00042 -0.00061 0.00025 -0.00035 2.63806 R26 2.06149 0.00003 -0.00012 0.00022 0.00010 2.06159 R27 2.06580 0.00004 0.00017 -0.00015 0.00001 2.06581 R28 2.06564 0.00005 0.00011 -0.00006 0.00006 2.06569 R29 2.61826 0.00006 -0.00021 0.00033 0.00012 2.61838 R30 2.62969 0.00003 -0.00033 0.00041 0.00008 2.62977 R31 2.04919 0.00008 0.00023 -0.00019 0.00004 2.04923 R32 2.59469 0.00016 0.00001 0.00018 0.00018 2.59487 R33 2.77401 -0.00015 -0.00027 0.00007 -0.00021 2.77380 R34 2.62494 -0.00023 0.00007 -0.00034 -0.00027 2.62467 R35 2.04821 -0.00006 -0.00014 0.00007 -0.00007 2.04814 R36 2.62332 -0.00023 -0.00004 -0.00023 -0.00027 2.62305 R37 2.04971 -0.00007 -0.00010 -0.00000 -0.00010 2.04961 R38 2.04246 -0.00006 0.00010 -0.00021 -0.00011 2.04235 R39 2.04314 -0.00010 -0.00023 0.00011 -0.00012 2.04302 R40 2.65146 -0.00019 -0.00103 0.00096 -0.00008 2.65139 R41 2.65249 -0.00059 -0.00097 0.00038 -0.00059 2.65190 R42 2.04306 -0.00011 -0.00018 0.00001 -0.00016 2.04290 R43 2.61865 0.00015 0.00004 0.00014 0.00018 2.61883 R44 2.05134 0.00005 0.00048 -0.00048 -0.00000 2.05133 R45 2.61951 0.00026 0.00018 0.00009 0.00027 2.61978 R46 2.04994 0.00012 0.00044 -0.00031 0.00013 2.05007 R47 2.65157 -0.00035 -0.00081 0.00050 -0.00031 2.65126 R48 2.05096 -0.00002 0.00010 -0.00016 -0.00005 2.05091 R49 2.64982 -0.00020 -0.00057 0.00042 -0.00015 2.64967 R50 2.05118 -0.00005 0.00009 -0.00020 -0.00010 2.05108 R51 2.70042 0.00027 0.00085 -0.00062 0.00023 2.70065 A1 1.56092 -0.00026 -0.00129 0.00100 -0.00029 1.56063 A2 1.86330 -0.00061 -0.00024 -0.00146 -0.00170 1.86161 A3 2.09080 -0.00053 -0.00098 0.00026 -0.00072 2.09008 A4 1.91173 0.00023 -0.00059 0.00090 0.00031 1.91204 A5 2.26812 0.00029 0.00140 -0.00126 0.00014 2.26825 A6 1.95724 -0.00008 0.00079 -0.00120 -0.00041 1.95683 A7 1.79136 -0.00083 -0.00145 -0.00014 -0.00159 1.78977 A8 1.79158 -0.00085 -0.00155 -0.00049 -0.00204 1.78953 A9 1.88033 0.00038 -0.00056 -0.00026 -0.00081 1.87952 A10 1.90173 -0.00043 -0.00124 -0.00035 -0.00159 1.90014 A11 1.93762 -0.00039 -0.00063 -0.00039 -0.00102 1.93660 A12 1.92181 -0.00025 0.00067 -0.00070 -0.00004 1.92178 A13 1.90704 -0.00031 -0.00160 0.00249 0.00089 1.90792 A14 1.91508 0.00100 0.00329 -0.00080 0.00249 1.91757 A15 1.94020 0.00006 -0.00161 0.00160 -0.00001 1.94018 A16 1.94522 -0.00017 -0.00128 0.00023 -0.00104 1.94418 A17 1.85698 -0.00003 0.00009 0.00018 0.00026 1.85724 A18 1.92546 0.00000 -0.00062 0.00026 -0.00035 1.92511 A19 1.90960 0.00005 0.00241 -0.00158 0.00083 1.91042 A20 1.88405 0.00008 0.00121 -0.00081 0.00039 1.88444 A21 1.91811 -0.00011 0.00078 -0.00112 -0.00034 1.91777 A22 1.90282 -0.00006 0.00005 -0.00070 -0.00065 1.90217 A23 1.88299 0.00017 0.00142 -0.00044 0.00098 1.88397 A24 1.89736 -0.00016 -0.00283 0.00198 -0.00085 1.89651 A25 1.95454 0.00019 0.00043 0.00055 0.00098 1.95551 A26 1.90746 -0.00005 0.00018 -0.00032 -0.00015 1.90731 A27 2.14326 0.00110 0.00211 -0.00077 0.00134 2.14460 A28 2.10554 -0.00095 -0.00196 0.00086 -0.00110 2.10444 A29 2.03434 -0.00014 -0.00011 -0.00012 -0.00023 2.03411 A30 1.92022 -0.00015 -0.00307 0.00296 -0.00010 1.92012 A31 1.92883 -0.00002 0.00012 -0.00012 0.00000 1.92883 A32 1.92335 0.00006 0.00074 -0.00061 0.00014 1.92348 A33 1.89929 0.00007 0.00094 -0.00094 -0.00000 1.89928 A34 1.89703 0.00002 0.00054 -0.00069 -0.00014 1.89689 A35 1.89451 0.00002 0.00078 -0.00067 0.00011 1.89462 A36 1.98308 0.00027 0.00046 0.00003 0.00049 1.98357 A37 2.12164 -0.00008 0.00070 -0.00104 -0.00033 2.12131 A38 2.17839 -0.00019 -0.00125 0.00107 -0.00017 2.17822 A39 2.08139 0.00046 0.00042 0.00027 0.00070 2.08209 A40 2.04572 -0.00038 -0.00033 -0.00029 -0.00062 2.04510 A41 2.15604 -0.00008 -0.00008 0.00001 -0.00007 2.15597 A42 2.13182 0.00014 -0.00003 0.00025 0.00022 2.13204 A43 2.05512 -0.00019 -0.00257 0.00261 0.00004 2.05516 A44 2.09623 0.00005 0.00260 -0.00286 -0.00026 2.09596 A45 2.00167 0.00001 -0.00053 0.00062 0.00009 2.00176 A46 2.07372 -0.00033 -0.00172 0.00121 -0.00050 2.07321 A47 2.20769 0.00032 0.00223 -0.00184 0.00040 2.20809 A48 2.04894 0.00009 0.00072 -0.00064 0.00008 2.04902 A49 2.11211 -0.00001 0.00028 -0.00031 -0.00003 2.11207 A50 2.12213 -0.00007 -0.00100 0.00095 -0.00004 2.12209 A51 2.06734 0.00006 0.00078 -0.00080 -0.00002 2.06733 A52 2.12324 -0.00001 0.00073 -0.00081 -0.00008 2.12316 A53 2.09260 -0.00005 -0.00151 0.00161 0.00010 2.09270 A54 1.92682 0.00043 0.00140 -0.00037 0.00103 1.92785 A55 2.14057 -0.00009 -0.00041 0.00033 -0.00008 2.14049 A56 2.21577 -0.00033 -0.00098 0.00002 -0.00095 2.21482 A57 1.92185 0.00006 0.00057 -0.00046 0.00011 1.92196 A58 2.11060 -0.00006 0.00056 -0.00087 -0.00031 2.11029 A59 2.25066 0.00001 -0.00114 0.00134 0.00020 2.25087 A60 2.06934 0.00000 0.00049 -0.00053 -0.00005 2.06930 A61 2.08595 0.00006 0.00080 -0.00076 0.00004 2.08599 A62 2.12789 -0.00007 -0.00129 0.00130 0.00001 2.12790 A63 2.12489 0.00038 0.00176 -0.00113 0.00063 2.12552 A64 2.08155 -0.00029 -0.00169 0.00128 -0.00041 2.08114 A65 2.07673 -0.00009 -0.00007 -0.00014 -0.00021 2.07652 A66 2.00306 0.00102 0.00217 0.00007 0.00225 2.00531 A67 2.12299 -0.00045 -0.00071 -0.00027 -0.00098 2.12202 A68 2.15710 -0.00057 -0.00146 0.00020 -0.00126 2.15584 A69 2.10771 0.00007 0.00013 -0.00001 0.00013 2.10784 A70 2.09878 -0.00006 -0.00085 0.00081 -0.00004 2.09874 A71 2.07661 -0.00001 0.00071 -0.00080 -0.00009 2.07652 A72 2.10721 -0.00001 -0.00082 0.00090 0.00008 2.10729 A73 2.07232 -0.00014 -0.00204 0.00187 -0.00017 2.07215 A74 2.10365 0.00015 0.00286 -0.00277 0.00009 2.10374 A75 2.08967 0.00012 0.00095 -0.00081 0.00013 2.08980 A76 2.10272 0.00006 0.00118 -0.00107 0.00011 2.10282 A77 2.09078 -0.00018 -0.00213 0.00189 -0.00024 2.09054 A78 2.08996 0.00020 0.00177 -0.00155 0.00022 2.09018 A79 2.10278 -0.00002 0.00037 -0.00038 -0.00001 2.10277 A80 2.09044 -0.00018 -0.00214 0.00193 -0.00021 2.09024 A81 2.09506 -0.00029 -0.00196 0.00162 -0.00035 2.09471 A82 2.09280 0.00013 0.00061 -0.00042 0.00019 2.09299 A83 2.09532 0.00016 0.00135 -0.00119 0.00016 2.09548 A84 3.14104 -0.00002 -0.00052 0.00011 -0.00041 3.14064 A85 3.14096 -0.00001 -0.00017 0.00012 -0.00005 3.14091 D1 0.00541 -0.00000 -0.00036 0.00069 0.00033 0.00574 D2 -3.12367 0.00005 0.00498 -0.00388 0.00110 -3.12257 D3 -0.00442 -0.00002 0.00001 -0.00106 -0.00105 -0.00547 D4 3.12540 -0.00002 -0.00066 -0.00009 -0.00074 3.12466 D5 -2.84017 -0.00012 0.00378 -0.00418 -0.00039 -2.84057 D6 -0.75545 -0.00045 0.00357 -0.00536 -0.00179 -0.75724 D7 1.35557 0.00026 0.00645 -0.00682 -0.00037 1.35519 D8 3.00268 0.00005 -0.00012 0.00053 0.00042 3.00310 D9 0.01417 0.00006 0.00076 0.00126 0.00202 0.01619 D10 -1.02324 0.00025 0.00100 0.00371 0.00471 -1.01853 D11 1.05470 -0.00004 -0.00196 0.00503 0.00308 1.05777 D12 3.12438 -0.00002 -0.00091 0.00401 0.00310 3.12747 D13 1.92977 0.00021 -0.00036 0.00308 0.00272 1.93249 D14 -2.27548 -0.00009 -0.00331 0.00440 0.00109 -2.27440 D15 -0.20580 -0.00007 -0.00227 0.00337 0.00111 -0.20469 D16 -0.02168 -0.00008 -0.00072 -0.00136 -0.00208 -0.02376 D17 3.12676 -0.00010 -0.00314 0.00179 -0.00135 3.12542 D18 -2.98978 0.00003 0.00059 -0.00075 -0.00016 -2.98994 D19 0.15866 0.00001 -0.00183 0.00240 0.00057 0.15924 D20 -0.00475 0.00002 0.00060 -0.00010 0.00050 -0.00425 D21 3.12385 -0.00003 -0.00491 0.00462 -0.00030 3.12356 D22 0.00123 -0.00004 -0.00061 -0.00076 -0.00137 -0.00014 D23 -3.12574 -0.00001 0.00047 -0.00070 -0.00023 -3.12597 D24 -0.00250 -0.00005 -0.00064 -0.00077 -0.00141 -0.00391 D25 3.13141 -0.00003 -0.00098 0.00024 -0.00074 3.13067 D26 0.01862 0.00003 0.00028 0.00081 0.00109 0.01971 D27 -3.13019 0.00006 0.00283 -0.00251 0.00032 -3.12987 D28 -0.00995 0.00001 0.00024 0.00000 0.00024 -0.00970 D29 3.13950 -0.00001 0.00058 -0.00102 -0.00044 3.13905 D30 -0.92487 0.00010 0.01016 0.00517 0.01533 -0.90954 D31 1.23101 0.00003 0.00727 0.00684 0.01410 1.24511 D32 -3.00253 0.00002 0.00809 0.00609 0.01418 -2.98835 D33 -2.99678 0.00055 0.01160 0.00613 0.01774 -2.97904 D34 -0.84090 0.00047 0.00871 0.00780 0.01652 -0.82439 D35 1.20875 0.00046 0.00953 0.00705 0.01659 1.22534 D36 1.18189 -0.00033 0.00814 0.00598 0.01412 1.19601 D37 -2.94542 -0.00040 0.00525 0.00765 0.01290 -2.93252 D38 -0.89577 -0.00041 0.00607 0.00690 0.01297 -0.88280 D39 1.25093 -0.00032 -0.00855 -0.00220 -0.01075 1.24018 D40 -0.83034 -0.00009 -0.00736 -0.00189 -0.00925 -0.83959 D41 -2.93966 -0.00005 -0.00595 -0.00316 -0.00911 -2.94878 D42 -2.97350 -0.00027 -0.00957 -0.00313 -0.01270 -2.98620 D43 1.22840 -0.00004 -0.00838 -0.00282 -0.01120 1.21721 D44 -0.88092 0.00000 -0.00697 -0.00409 -0.01106 -0.89198 D45 -0.87383 -0.00018 -0.00904 -0.00100 -0.01004 -0.88387 D46 -2.95510 0.00004 -0.00785 -0.00069 -0.00854 -2.96364 D47 1.21876 0.00009 -0.00644 -0.00196 -0.00840 1.21036 D48 -3.03175 -0.00023 -0.01374 -0.00020 -0.01394 -3.04570 D49 0.09872 -0.00008 -0.00841 -0.00320 -0.01161 0.08711 D50 1.18001 -0.00026 -0.01167 -0.00122 -0.01288 1.16713 D51 -1.97271 -0.00011 -0.00634 -0.00421 -0.01055 -1.98325 D52 -0.92862 -0.00037 -0.01353 -0.00141 -0.01495 -0.94357 D53 2.20185 -0.00023 -0.00821 -0.00440 -0.01261 2.18924 D54 1.11858 -0.00008 -0.00046 -0.00236 -0.00283 1.11575 D55 -0.97922 -0.00006 0.00027 -0.00302 -0.00275 -0.98197 D56 -3.07309 -0.00011 -0.00126 -0.00172 -0.00298 -3.07607 D57 -1.04854 0.00009 0.00276 -0.00399 -0.00123 -1.04977 D58 3.13684 0.00011 0.00349 -0.00465 -0.00116 3.13569 D59 1.04297 0.00007 0.00196 -0.00334 -0.00138 1.04159 D60 -3.11875 -0.00004 0.00017 -0.00217 -0.00200 -3.12075 D61 1.06664 -0.00002 0.00090 -0.00283 -0.00193 1.06471 D62 -1.02723 -0.00007 -0.00063 -0.00153 -0.00216 -1.02939 D63 1.89100 -0.00006 -0.00040 -0.00191 -0.00231 1.88870 D64 -1.23662 -0.00001 0.00554 -0.00699 -0.00145 -1.23808 D65 -2.22796 -0.00010 -0.00382 0.00050 -0.00332 -2.23127 D66 0.92760 -0.00005 0.00211 -0.00458 -0.00247 0.92514 D67 -0.14221 0.00002 -0.00052 -0.00176 -0.00228 -0.14448 D68 3.01335 0.00007 0.00542 -0.00684 -0.00143 3.01193 D69 -0.00296 -0.00011 0.00059 -0.00122 -0.00064 -0.00360 D70 3.12828 0.00004 0.00291 -0.00220 0.00071 3.12899 D71 -3.13386 -0.00025 -0.00453 0.00165 -0.00288 -3.13674 D72 -0.00261 -0.00009 -0.00221 0.00067 -0.00154 -0.00414 D73 -3.13096 -0.00003 -0.00286 0.00250 -0.00036 -3.13133 D74 0.01802 -0.00010 -0.00352 0.00279 -0.00074 0.01728 D75 0.00017 0.00011 0.00216 -0.00032 0.00184 0.00201 D76 -3.13402 0.00005 0.00149 -0.00003 0.00146 -3.13256 D77 3.13408 0.00017 0.00298 -0.00139 0.00159 3.13567 D78 -0.00425 0.00014 0.00241 -0.00119 0.00122 -0.00303 D79 0.00264 0.00002 0.00069 -0.00043 0.00026 0.00290 D80 -3.13569 -0.00002 0.00013 -0.00024 -0.00011 -3.13580 D81 0.00206 -0.00005 -0.00063 -0.00026 -0.00088 0.00117 D82 -3.14044 -0.00005 -0.00107 0.00051 -0.00056 -3.14099 D83 3.13609 0.00001 0.00004 -0.00053 -0.00049 3.13559 D84 -0.00641 0.00002 -0.00041 0.00024 -0.00017 -0.00658 D85 0.00285 0.00004 0.00033 0.00126 0.00159 0.00444 D86 -3.12575 0.00005 0.00105 0.00020 0.00125 -3.12450 D87 3.12852 0.00000 -0.00089 0.00123 0.00034 3.12885 D88 -0.00009 0.00001 -0.00018 0.00017 -0.00000 -0.00009 D89 -2.95434 -0.00002 0.00004 -0.00092 -0.00088 -2.95522 D90 0.19048 -0.00003 0.00033 -0.00171 -0.00139 0.18909 D91 0.20377 0.00002 0.00130 -0.00088 0.00042 0.20419 D92 -2.93460 0.00000 0.00158 -0.00167 -0.00009 -2.93469 D93 -3.14098 -0.00002 -0.00041 0.00002 -0.00039 -3.14137 D94 -0.00021 0.00005 0.00099 -0.00019 0.00079 0.00059 D95 -0.00267 0.00001 0.00016 -0.00018 -0.00002 -0.00269 D96 3.13810 0.00008 0.00155 -0.00039 0.00117 3.13927 D97 3.13871 0.00004 0.00039 0.00031 0.00070 3.13942 D98 -0.00205 -0.00003 -0.00102 0.00052 -0.00049 -0.00254 D99 -0.00199 0.00003 0.00082 -0.00044 0.00038 -0.00161 D100 3.14043 -0.00004 -0.00059 -0.00023 -0.00082 3.13962 D101 -3.12937 -0.00001 0.00071 -0.00110 -0.00039 -3.12976 D102 0.02615 0.00001 0.00174 -0.00190 -0.00016 0.02600 D103 0.00900 0.00001 0.00043 -0.00030 0.00012 0.00913 D104 -3.11866 0.00002 0.00145 -0.00110 0.00035 -3.11831 D105 3.13108 0.00001 -0.00090 0.00124 0.00034 3.13141 D106 -0.00701 -0.00000 -0.00140 0.00161 0.00021 -0.00680 D107 -0.00738 -0.00001 -0.00063 0.00047 -0.00016 -0.00754 D108 3.13772 -0.00002 -0.00113 0.00084 -0.00029 3.13743 D109 -0.00443 -0.00000 0.00011 -0.00015 -0.00004 -0.00448 D110 -3.13942 0.00001 0.00035 -0.00019 0.00016 -3.13927 D111 3.12340 -0.00002 -0.00092 0.00065 -0.00027 3.12313 D112 -0.01159 -0.00001 -0.00068 0.00061 -0.00007 -0.01166 D113 0.00122 0.00001 0.00030 -0.00018 0.00012 0.00134 D114 -3.13798 -0.00001 -0.00005 -0.00008 -0.00013 -3.13812 D115 3.13924 0.00001 0.00081 -0.00055 0.00025 3.13949 D116 0.00004 0.00000 0.00045 -0.00045 -0.00000 0.00004 D117 -0.00187 -0.00000 -0.00043 0.00044 0.00000 -0.00187 D118 -3.14086 0.00001 -0.00006 0.00037 0.00031 -3.14055 D119 3.13317 -0.00001 -0.00066 0.00047 -0.00020 3.13297 D120 -0.00582 0.00000 -0.00029 0.00040 0.00011 -0.00571 D121 0.00347 -0.00000 0.00023 -0.00027 -0.00004 0.00342 D122 -3.14073 -0.00001 -0.00014 -0.00021 -0.00035 -3.14108 D123 -3.14050 0.00001 0.00059 -0.00037 0.00021 -3.14029 D124 -0.00151 -0.00000 0.00021 -0.00031 -0.00010 -0.00161 Item Value Threshold Converged? Maximum Force 0.001098 0.000002 NO RMS Force 0.000248 0.000001 NO Maximum Displacement 0.076587 0.000006 NO RMS Displacement 0.020154 0.000004 NO Predicted change in Energy=-3.203827D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745326 -1.671567 2.616136 2 9 0 -3.548490 -0.968201 1.773794 3 9 0 -6.973186 -0.889206 -1.423499 4 8 0 -0.779249 0.245286 -1.237858 5 7 0 -2.099648 1.983083 0.739157 6 7 0 1.548009 -1.079769 0.255560 7 7 0 -1.823653 2.686365 -0.380265 8 7 0 -3.682181 3.490000 0.615778 9 7 0 8.592942 0.991690 -1.707726 10 6 0 -1.494657 -0.230102 -0.122995 11 6 0 -0.878420 -1.600525 0.285338 12 6 0 -1.348350 0.786741 1.037177 13 6 0 -2.975972 -0.421895 -0.463558 14 6 0 -0.801062 -2.549940 -0.911650 15 6 0 0.480243 -1.428265 0.902591 16 6 0 -3.931931 -0.776997 0.488197 17 6 0 -3.434761 -0.233527 -1.768492 18 6 0 2.643703 -0.978601 1.080767 19 6 0 -5.276986 -0.939871 0.198102 20 6 0 -4.774542 -0.387134 -2.111983 21 6 0 -3.216271 2.463550 1.307493 22 6 0 2.395239 -1.261007 2.401388 23 6 0 -5.676302 -0.737944 -1.116758 24 6 0 3.929768 -0.572429 0.501461 25 6 0 -2.800497 3.579334 -0.407008 26 6 0 5.127537 -0.659599 1.226934 27 6 0 3.964935 -0.080200 -0.812237 28 6 0 6.328248 -0.257121 0.664069 29 6 0 5.160697 0.323500 -1.385893 30 6 0 6.350081 0.238687 -0.648207 31 6 0 7.586315 0.653637 -1.232955 32 1 0 -1.543351 -2.024717 1.045057 33 1 0 -0.292479 1.047133 1.142783 34 1 0 -1.715949 0.386046 1.980566 35 1 0 -0.123902 -2.145895 -1.665551 36 1 0 -1.789240 -2.682512 -1.359949 37 1 0 -0.428913 -3.527656 -0.594658 38 1 0 -0.975684 1.198938 -1.310679 39 1 0 -2.706589 0.034622 -2.525986 40 1 0 -5.986112 -1.211622 0.971395 41 1 0 -5.121926 -0.239253 -3.128756 42 1 0 -3.637860 2.044286 2.210007 43 1 0 3.076016 -1.239479 3.240974 44 1 0 -2.868620 4.320652 -1.190904 45 1 0 5.127414 -1.057463 2.236913 46 1 0 3.037010 -0.018214 -1.370819 47 1 0 7.252330 -0.328602 1.228718 48 1 0 5.182571 0.706579 -2.401190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431830 0.000000 3 F 8.746780 4.685880 0.000000 4 O 4.566391 4.267469 6.299714 0.000000 5 N 4.997338 3.446693 6.056278 2.944823 0.000000 6 N 2.562585 5.319002 8.687135 3.066300 4.787518 7 N 5.879596 4.579398 6.355371 2.790181 1.350513 8 N 7.088443 4.608083 5.845238 4.731929 2.188706 9 N 9.347395 12.781882 15.681929 9.413599 11.013699 10 C 3.820757 2.891510 5.669216 1.407381 2.451022 11 C 2.841516 3.121635 6.369637 2.395200 3.813083 12 C 3.594422 2.909130 6.364158 2.406831 1.443779 13 C 4.989414 2.373177 4.137341 2.422863 2.828142 14 C 3.950712 4.154741 6.412110 2.814281 4.995977 15 C 1.750914 4.147450 7.826551 2.994765 4.280169 16 C 5.215851 1.355118 3.593941 3.736808 3.322392 17 C 6.226238 3.619457 3.615161 2.750015 3.603359 18 C 2.537991 6.230862 9.938003 4.311672 5.602467 19 C 6.530735 2.339082 2.347180 4.867876 4.351078 20 C 7.380638 4.115836 2.357991 4.138407 4.571869 21 C 5.874179 3.479184 5.728325 4.163962 1.341902 22 C 1.713736 5.983939 10.125976 5.058696 5.787153 23 C 7.486217 3.596650 1.341223 4.996252 4.862187 24 C 3.977516 7.596039 11.076111 5.086131 6.552938 25 C 7.020272 5.098575 6.197777 3.986431 2.086361 26 C 4.707200 8.698720 12.389714 6.464065 7.710635 27 C 4.965086 7.995477 10.985018 4.774345 6.591139 28 C 6.081139 9.964290 13.479081 7.374704 8.720871 29 C 6.284269 9.354253 12.194391 5.942305 7.744847 30 C 6.761530 10.261792 13.393381 7.153675 8.738742 31 C 8.186648 11.647093 14.642259 8.375525 9.973691 32 H 2.798401 2.380728 6.071759 3.308847 4.057771 33 H 3.261769 3.880896 7.413978 2.558780 2.074795 34 H 3.270412 2.288000 6.391593 3.354918 2.058846 35 H 4.394700 4.994383 6.967822 2.515979 5.170556 36 H 4.822374 3.981729 5.485734 3.099515 5.125464 37 H 3.890129 4.678904 7.104640 3.843376 5.910894 38 H 5.159607 4.563967 6.351623 0.976391 2.465767 39 H 6.424035 4.494726 4.502531 2.327723 3.850460 40 H 6.944708 2.577809 2.610323 5.840788 5.036336 41 H 8.335464 5.200199 2.599520 4.761210 5.388293 42 H 5.760626 3.045216 5.738653 4.826575 2.129141 43 H 2.451375 6.790455 11.084514 6.093236 6.590257 44 H 7.966232 6.101117 6.636580 4.579987 3.127409 45 H 4.441129 8.688714 12.643237 6.975661 7.982393 46 H 4.886840 7.359339 10.048156 3.827655 5.902748 47 H 6.787459 10.833463 14.481500 8.421378 9.645882 48 H 7.107621 9.821751 12.298977 6.091751 8.032555 6 7 8 9 10 6 N 0.000000 7 N 5.094718 0.000000 8 N 6.954670 2.256559 0.000000 9 N 7.601087 10.636706 12.740442 0.000000 10 C 3.181675 2.946219 4.378379 10.284153 0.000000 11 C 2.481860 4.440037 5.820972 10.019909 1.557095 12 C 3.533225 2.417360 3.596102 10.315318 1.549637 13 C 4.627778 3.316031 4.119056 11.721175 1.532012 14 C 3.006977 5.361619 6.864019 10.070957 2.546507 15 C 1.296233 4.887110 6.449602 8.859222 2.527381 16 C 5.493225 4.146558 4.276204 12.838331 2.571566 17 C 5.444346 3.612287 4.428387 12.090099 2.543948 18 C 1.375408 5.960189 7.758957 6.859386 4.374393 19 C 6.826670 5.040794 4.726691 14.132869 3.861720 20 C 6.786726 4.599238 4.864781 13.444486 3.839059 21 C 6.029928 2.199445 1.322551 12.276620 3.502287 22 C 2.314136 6.412363 7.918050 7.769877 4.750429 23 C 7.361437 5.206843 4.985349 14.385832 4.328004 24 C 2.447578 6.670760 8.628915 5.391861 5.470971 25 C 6.407475 1.323757 1.353307 11.755773 4.037039 26 C 3.732711 7.880203 9.757244 4.831979 6.772018 27 C 2.825042 6.430259 8.559436 4.834180 5.504968 28 C 4.867681 8.729733 10.688871 3.509099 7.862446 29 C 4.208925 7.441476 9.603640 3.511461 6.796699 30 C 5.061128 8.536559 10.621439 2.592300 7.876263 31 C 6.456122 9.664707 11.766128 1.163179 9.191140 32 H 3.327572 4.929950 5.930512 10.927990 2.141812 33 H 2.949283 2.711320 4.211344 9.331622 2.163044 34 H 3.972113 3.297968 3.919597 10.965561 2.203083 35 H 2.760902 5.281274 7.044794 9.264426 2.815797 36 H 4.039293 5.457638 6.751787 11.018639 2.762453 37 H 3.259331 6.372231 7.829202 10.151713 3.497448 38 H 3.743612 1.948631 4.035509 9.579102 1.929269 39 H 5.203890 3.523555 4.770965 11.369474 2.704297 40 H 7.569199 5.860661 5.247838 14.986029 4.725911 41 H 7.526493 5.195387 5.477383 13.843126 4.710813 42 H 6.361825 3.226937 2.152584 12.886004 3.899879 43 H 3.357530 7.247923 8.656376 7.739782 5.764216 44 H 7.124845 2.102376 2.148481 11.946400 4.872121 45 H 4.091258 8.317644 10.045718 5.636407 7.078525 46 H 2.447271 5.649955 7.835921 5.657012 4.705100 47 H 5.835287 9.698058 11.598317 3.487566 8.851363 48 H 4.843491 7.555850 9.769000 3.491820 7.117086 11 12 13 14 15 11 C 0.000000 12 C 2.546593 0.000000 13 C 2.519869 2.522332 0.000000 14 C 1.529756 3.902678 3.075646 0.000000 15 C 1.502212 2.875434 3.850269 2.488246 0.000000 16 C 3.169113 3.069453 1.394916 3.860730 4.479191 17 C 3.552715 3.642229 1.396002 3.610584 4.887673 18 C 3.663993 4.365183 5.854537 4.278461 2.216868 19 C 4.448759 4.372575 2.449644 4.884442 5.820698 20 C 4.732783 4.799372 2.439952 4.680500 6.146900 21 C 4.798652 2.524655 3.394136 5.991069 5.382786 22 C 3.912772 4.479822 6.145074 4.780576 2.437535 23 C 5.072434 5.069049 2.796129 5.205129 6.515931 24 C 4.921622 5.476575 6.974466 5.318663 3.576672 25 C 5.568184 3.463087 4.005475 6.466870 6.128161 26 C 6.151704 6.638149 8.281372 6.579909 4.721587 27 C 5.193664 5.692356 6.958054 5.368819 4.111081 28 C 7.340589 7.756225 9.373751 7.652906 5.968889 29 C 6.554832 6.960859 8.222633 6.635067 5.496588 30 C 7.517010 7.899793 9.351242 7.680148 6.295927 31 C 8.890343 9.219515 10.644747 8.984109 7.706563 32 H 1.095100 2.818224 2.626282 2.157673 2.114471 33 H 2.844052 1.092621 3.455360 4.173522 2.604302 34 H 2.742575 1.088884 2.866036 4.221604 3.045819 35 H 2.161642 4.171854 3.542777 1.090946 2.734107 36 H 2.169622 4.239848 2.705963 1.093181 3.441334 37 H 2.165706 4.703432 4.018762 1.093118 2.734184 38 H 3.223930 2.412719 2.710326 3.774096 3.731016 39 H 3.730879 3.886725 2.129457 3.594034 4.904190 40 H 5.168214 5.050407 3.426908 5.676416 6.470349 41 H 5.613951 5.713802 3.426625 5.378170 7.003557 42 H 4.960192 2.863355 3.697038 6.236912 5.543169 43 H 4.950121 5.342032 7.142727 5.830379 3.498815 44 H 6.418764 4.445682 4.799199 7.180377 6.974787 45 H 6.338264 6.839296 8.565124 6.876609 4.849134 46 H 4.536205 5.067325 6.094427 4.620743 3.700499 47 H 8.283529 8.674813 10.367771 8.623957 6.868535 48 H 7.019671 7.381174 8.461069 6.973342 6.130613 16 17 18 19 20 16 C 0.000000 17 C 2.373854 0.000000 18 C 6.605357 6.754342 0.000000 19 C 1.385589 2.785714 7.969812 0.000000 20 C 2.760964 1.391615 8.097767 2.427851 0.000000 21 C 3.418269 4.096785 6.799933 4.130445 4.716717 22 C 6.627793 7.241030 1.373146 7.988782 8.517038 23 C 2.370704 2.388241 8.608688 1.388915 1.388060 24 C 7.864371 7.713873 1.467833 9.219076 9.090073 25 C 4.589026 4.098029 7.254485 5.188677 4.747279 26 C 9.090295 9.081138 2.508497 10.459022 10.453409 27 C 8.033501 7.462803 2.477144 9.336644 8.840927 28 C 10.274847 10.061524 3.777571 11.634635 11.445319 29 C 9.348753 8.621981 3.757011 10.632514 9.987050 30 C 10.394363 9.860079 4.267127 11.717249 11.237950 31 C 11.733672 11.069687 5.696220 13.040387 12.435701 32 H 2.751765 3.834299 4.315907 3.979227 4.805119 33 H 4.123293 4.470968 3.567717 5.448478 5.721845 34 H 2.913830 4.170565 4.656014 4.197167 5.167373 35 H 4.584058 3.824857 4.069948 5.610879 4.992093 36 H 3.411415 2.978619 5.339606 4.198653 3.840097 37 H 4.583648 4.611323 4.329630 5.552379 5.572221 38 H 3.984930 2.882466 4.853930 5.035089 4.193928 39 H 3.353429 1.084406 6.531532 3.870043 2.150745 40 H 2.154539 3.869501 8.633653 1.083831 3.413927 41 H 3.845466 2.167228 8.864069 3.403365 1.084607 42 H 3.318244 4.588914 7.061944 3.954704 5.087577 43 H 7.543406 8.276285 2.218434 8.895025 9.540015 44 H 5.471384 4.625438 7.976733 5.950015 5.161799 45 H 9.230839 9.488571 2.740750 10.602929 10.835634 46 H 7.252436 6.487552 2.662199 8.510787 7.855302 47 H 11.217715 11.099830 4.656590 12.586484 12.482362 48 H 9.675934 8.691520 4.627062 10.902726 10.021175 21 22 23 24 25 21 C 0.000000 22 C 6.823340 0.000000 23 C 4.709385 8.820471 0.000000 24 C 7.805941 2.537448 9.742823 0.000000 25 C 2.087428 7.636207 5.235732 7.959831 0.000000 26 C 8.909527 3.034219 11.055404 1.403054 9.137397 27 C 7.907821 3.766383 9.668443 1.403328 7.702432 28 C 9.945546 4.415272 12.145442 2.424576 9.959899 29 C 9.055812 4.949941 10.892182 2.424867 8.656747 30 C 10.014482 5.214392 12.075066 2.799564 9.744289 31 C 11.243910 6.619787 13.335928 4.228684 10.822557 32 H 4.797090 4.235018 4.838440 5.688556 5.924044 33 H 3.252987 3.759711 6.105536 4.567455 3.886393 34 H 2.649531 4.448791 5.151811 5.914436 4.132050 35 H 6.296723 4.865090 5.754358 4.858393 6.444093 36 H 5.969390 5.803292 4.353129 6.373724 6.414160 37 H 6.876198 4.699981 5.965750 5.378935 7.494594 38 H 3.670735 5.585149 5.087723 5.521326 3.132547 39 H 4.566731 7.210154 3.376681 7.319507 4.130844 40 H 4.614312 8.502609 2.163500 9.947566 5.916198 41 H 5.533261 9.387985 2.145731 9.758209 5.232452 42 H 1.080765 6.881851 4.792015 8.187510 3.147431 43 H 7.552724 1.081122 9.790016 2.945977 8.429836 44 H 3.132360 8.471582 5.786015 8.545432 1.081058 45 H 9.103759 2.744679 11.316778 2.163656 9.557299 46 H 7.241272 4.023177 8.746677 2.146998 6.924432 47 H 10.834848 5.082900 13.146039 3.409952 10.909028 48 H 9.347824 5.891126 11.029575 3.410389 8.715438 26 27 28 29 30 26 C 0.000000 27 C 2.417761 0.000000 28 C 1.385826 2.792138 0.000000 29 C 2.791854 1.386326 2.429536 0.000000 30 C 2.411988 2.411953 1.402986 1.402144 0.000000 31 C 3.717692 3.718859 2.451716 2.452754 1.429121 32 H 6.811562 6.129592 8.076610 7.507856 8.384295 33 H 5.683008 4.818564 6.764930 6.054335 6.927108 34 H 6.963809 6.347407 8.176549 7.656711 8.484869 35 H 6.176825 4.659810 7.115114 5.839786 6.973785 36 H 7.656758 6.338970 8.710499 7.572213 8.676896 37 H 6.512917 5.589114 7.611834 6.833827 7.755190 38 H 6.866071 5.127801 7.705009 6.198969 7.418071 39 H 8.714349 6.889075 9.585920 7.954712 9.251539 40 H 11.130284 10.172747 12.355120 11.496293 12.526298 41 H 11.144515 9.378838 12.062021 10.444453 11.746851 42 H 9.225486 8.452803 10.344550 9.659513 10.544597 43 H 2.932807 4.308437 4.264093 5.310056 5.294356 44 H 9.725603 8.136851 10.439316 8.971353 10.096603 45 H 1.085519 3.406423 2.134570 3.877227 3.390993 46 H 3.395585 1.084850 3.876867 2.151056 3.400677 47 H 2.150421 3.877393 1.085295 3.411211 2.158407 48 H 3.877210 2.150913 3.411321 1.085383 2.157534 31 32 33 34 35 31 C 0.000000 32 H 9.783339 0.000000 33 H 8.238589 3.318206 0.000000 34 H 9.845325 2.591668 1.779096 0.000000 35 H 8.214132 3.062175 4.255654 4.715878 0.000000 36 H 9.952238 2.505436 4.734365 4.536569 1.776148 37 H 9.062809 2.487863 4.895509 4.858529 1.774572 38 H 8.579697 4.032826 2.551331 3.470025 3.469780 39 H 10.392256 4.283264 4.506992 4.627513 3.487875 40 H 13.876206 4.517153 6.127708 4.669610 6.495526 41 H 12.879857 5.780553 6.574527 6.172264 5.545854 42 H 11.822435 4.722378 3.650322 2.548753 6.702646 43 H 6.628931 5.174669 4.580148 5.214776 5.927483 44 H 11.079459 6.857082 4.774780 5.183435 7.040951 45 H 4.584107 6.845086 5.916222 6.998646 6.632513 46 H 4.600713 5.553577 4.305654 5.829736 3.821683 47 H 2.671361 8.959607 7.669692 9.028069 8.129462 48 H 2.673118 8.035833 6.530842 8.178759 6.069302 36 37 38 39 40 36 H 0.000000 37 H 1.774945 0.000000 38 H 3.966101 4.811687 0.000000 39 H 3.095802 4.648404 2.414257 0.000000 40 H 5.021196 6.220852 6.010245 4.953793 0.000000 41 H 4.494996 6.265750 4.750276 2.504434 4.301576 42 H 6.205207 7.014986 4.494110 5.228350 4.201116 43 H 6.849931 5.677354 6.563512 8.265572 9.342051 44 H 7.087873 8.240366 3.652760 4.492077 6.708230 45 H 7.963561 6.707638 7.411109 9.233063 11.186409 46 H 5.512830 4.993119 4.193660 5.858851 9.398240 47 H 9.694952 8.518224 8.745406 10.649405 13.270354 48 H 7.821526 7.258171 6.273415 7.918709 11.823421 41 42 43 44 45 41 H 0.000000 42 H 5.993279 0.000000 43 H 10.429773 7.544675 0.000000 44 H 5.442921 4.164106 9.267971 0.000000 45 H 11.597795 9.297935 2.291179 10.227932 0.000000 46 H 8.349098 7.850484 4.770916 7.330388 4.297156 47 H 13.119367 11.188823 4.724455 11.397533 2.462309 48 H 10.373361 10.042539 6.329197 8.907749 4.962548 46 47 48 46 H 0.000000 47 H 4.962142 0.000000 48 H 2.488056 4.304850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2870280 0.0631616 0.0603265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4111647575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3568308899 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000924 -0.002178 0.001759 Rot= 1.000000 0.000014 -0.000033 -0.000052 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2292 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2800 2458. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25376841 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000148427 0.000005080 0.000026180 2 9 0.000111564 -0.000028364 0.000051827 3 9 0.000123825 0.000012384 0.000047329 4 8 0.000037018 -0.000312071 0.000139554 5 7 -0.000008343 -0.000169782 -0.000045068 6 7 0.000010238 0.000003888 0.000150217 7 7 -0.000008409 0.000102220 0.000151950 8 7 0.000092253 -0.000100974 -0.000058647 9 7 -0.000160375 -0.000050150 0.000070898 10 6 0.000031840 -0.000051197 -0.000083765 11 6 0.000050808 0.000157436 -0.000186452 12 6 -0.000033992 0.000126378 -0.000111920 13 6 0.000053983 -0.000003351 -0.000113473 14 6 -0.000012479 0.000074370 -0.000005458 15 6 0.000255765 -0.000205192 -0.000028071 16 6 0.000006129 0.000045032 -0.000044777 17 6 0.000071625 -0.000052105 0.000119665 18 6 -0.000061554 0.000129713 -0.000137024 19 6 0.000016135 0.000016862 -0.000074534 20 6 -0.000041098 -0.000045741 0.000089443 21 6 0.000094138 0.000377914 -0.000187904 22 6 0.000032356 -0.000064377 -0.000001692 23 6 -0.000162803 0.000002332 -0.000100714 24 6 0.000053948 0.000012693 -0.000081880 25 6 -0.000256826 -0.000068160 0.000197633 26 6 -0.000083051 0.000080982 -0.000194989 27 6 -0.000067155 -0.000077958 0.000181354 28 6 -0.000185200 0.000027368 -0.000152411 29 6 0.000103338 -0.000075876 0.000267846 30 6 0.000017567 0.000000784 0.000005236 31 6 0.000318878 0.000093258 -0.000127988 32 1 -0.000060549 -0.000058243 0.000099903 33 1 0.000012322 -0.000038445 -0.000034557 34 1 -0.000064627 -0.000042872 0.000020358 35 1 -0.000023489 0.000047289 0.000097788 36 1 -0.000096179 0.000037529 -0.000018856 37 1 -0.000001076 -0.000024913 0.000016912 38 1 0.000040413 0.000140827 -0.000006475 39 1 0.000071736 -0.000008521 0.000033050 40 1 0.000011079 0.000007845 -0.000032491 41 1 -0.000014940 -0.000001395 0.000043970 42 1 -0.000055430 0.000008252 0.000009345 43 1 -0.000019510 0.000013609 -0.000042228 44 1 -0.000017895 0.000013835 0.000021937 45 1 -0.000027989 -0.000042834 0.000045333 46 1 -0.000104563 -0.000046362 0.000034566 47 1 0.000040849 0.000028743 -0.000065594 48 1 0.000058147 0.000002259 0.000014672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377914 RMS 0.000100951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000333353 RMS 0.000087918 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.65D-05 DEPred=-3.20D-05 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 6.47D-02 DXNew= 2.5227D-01 1.9415D-01 Trust test= 8.26D-01 RLast= 6.47D-02 DXMaxT set to 1.94D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00241 0.00353 0.00409 0.00696 0.00751 Eigenvalues --- 0.01083 0.01192 0.01284 0.01445 0.01691 Eigenvalues --- 0.01694 0.01698 0.01753 0.01791 0.01801 Eigenvalues --- 0.01983 0.02056 0.02062 0.02124 0.02131 Eigenvalues --- 0.02150 0.02166 0.02169 0.02174 0.02188 Eigenvalues --- 0.02198 0.02202 0.02220 0.02223 0.02240 Eigenvalues --- 0.02246 0.02259 0.02329 0.02374 0.02449 Eigenvalues --- 0.02499 0.02564 0.02588 0.03964 0.04658 Eigenvalues --- 0.04820 0.05424 0.05517 0.05648 0.05694 Eigenvalues --- 0.05969 0.06355 0.07226 0.09115 0.12576 Eigenvalues --- 0.14512 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16031 0.16136 0.16810 Eigenvalues --- 0.17098 0.18452 0.19958 0.21801 0.22142 Eigenvalues --- 0.22426 0.22637 0.23300 0.23640 0.23871 Eigenvalues --- 0.24071 0.24246 0.24627 0.24776 0.24928 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25255 Eigenvalues --- 0.26025 0.26869 0.27984 0.29273 0.29448 Eigenvalues --- 0.29573 0.31950 0.32500 0.33153 0.34320 Eigenvalues --- 0.34446 0.34469 0.34497 0.34770 0.35255 Eigenvalues --- 0.35268 0.35328 0.35346 0.35384 0.35452 Eigenvalues --- 0.35506 0.35552 0.35881 0.35888 0.35911 Eigenvalues --- 0.36042 0.39244 0.41078 0.41537 0.42244 Eigenvalues --- 0.42843 0.43010 0.44108 0.45274 0.45611 Eigenvalues --- 0.46494 0.46638 0.47094 0.47354 0.47599 Eigenvalues --- 0.47676 0.47899 0.48062 0.49331 0.51793 Eigenvalues --- 0.52491 0.53034 0.55109 0.56216 0.59051 Eigenvalues --- 0.61243 0.65058 1.25956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.33954411D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.32492 0.31562 0.18466 0.17479 Iteration 1 RMS(Cart)= 0.01161807 RMS(Int)= 0.00001229 Iteration 2 RMS(Cart)= 0.00003885 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30875 -0.00004 0.00075 -0.00080 -0.00005 3.30870 R2 3.23849 0.00011 0.00069 -0.00046 0.00023 3.23872 R3 2.56080 0.00008 0.00066 -0.00052 0.00014 2.56094 R4 2.53455 -0.00013 -0.00100 0.00082 -0.00018 2.53437 R5 2.65957 -0.00012 -0.00080 0.00051 -0.00029 2.65928 R6 1.84511 0.00013 0.00003 0.00006 0.00009 1.84520 R7 2.55210 -0.00007 0.00016 -0.00039 -0.00023 2.55187 R8 2.72835 0.00020 -0.00047 0.00069 0.00023 2.72857 R9 2.53583 0.00010 0.00052 -0.00031 0.00021 2.53604 R10 2.44953 -0.00016 -0.00070 0.00051 -0.00020 2.44933 R11 2.59914 -0.00022 -0.00020 -0.00018 -0.00037 2.59877 R12 2.50154 0.00010 0.00006 0.00008 0.00014 2.50168 R13 2.49926 -0.00021 -0.00070 0.00031 -0.00039 2.49887 R14 2.55738 -0.00029 -0.00031 -0.00007 -0.00038 2.55700 R15 2.19809 -0.00018 -0.00015 0.00005 -0.00010 2.19799 R16 2.94248 -0.00011 0.00064 -0.00111 -0.00047 2.94201 R17 2.92839 0.00008 -0.00007 0.00022 0.00015 2.92854 R18 2.89508 -0.00024 -0.00026 -0.00013 -0.00039 2.89470 R19 2.89082 -0.00016 0.00004 -0.00039 -0.00035 2.89047 R20 2.83877 0.00000 -0.00006 -0.00002 -0.00008 2.83869 R21 2.06944 0.00013 0.00030 -0.00001 0.00029 2.06973 R22 2.06476 -0.00000 0.00007 -0.00004 0.00002 2.06478 R23 2.05769 0.00005 0.00010 -0.00004 0.00007 2.05776 R24 2.63601 -0.00013 -0.00045 0.00036 -0.00009 2.63592 R25 2.63806 -0.00021 -0.00001 -0.00033 -0.00034 2.63772 R26 2.06159 -0.00006 -0.00012 0.00004 -0.00008 2.06151 R27 2.06581 0.00009 0.00006 0.00008 0.00014 2.06596 R28 2.06569 0.00003 0.00001 0.00005 0.00006 2.06575 R29 2.61838 0.00002 -0.00017 0.00020 0.00003 2.61841 R30 2.62977 0.00005 -0.00020 0.00025 0.00006 2.62983 R31 2.04923 0.00002 0.00007 -0.00002 0.00005 2.04929 R32 2.59487 0.00004 -0.00013 0.00021 0.00008 2.59495 R33 2.77380 -0.00004 0.00003 -0.00015 -0.00012 2.77369 R34 2.62467 -0.00003 0.00022 -0.00030 -0.00008 2.62459 R35 2.04814 -0.00003 -0.00001 -0.00006 -0.00007 2.04808 R36 2.62305 -0.00007 0.00017 -0.00029 -0.00012 2.62293 R37 2.04961 -0.00004 0.00003 -0.00011 -0.00008 2.04953 R38 2.04235 0.00003 0.00012 -0.00010 0.00002 2.04237 R39 2.04302 -0.00004 -0.00001 -0.00008 -0.00010 2.04293 R40 2.65139 -0.00016 -0.00038 0.00013 -0.00025 2.65114 R41 2.65190 -0.00028 0.00001 -0.00049 -0.00048 2.65142 R42 2.04290 -0.00000 0.00004 -0.00009 -0.00005 2.04286 R43 2.61883 0.00004 -0.00011 0.00019 0.00008 2.61891 R44 2.05133 0.00006 0.00020 -0.00009 0.00011 2.05144 R45 2.61978 0.00012 -0.00011 0.00031 0.00019 2.61997 R46 2.05007 0.00007 0.00009 0.00006 0.00015 2.05022 R47 2.65126 -0.00019 -0.00012 -0.00020 -0.00032 2.65094 R48 2.05091 -0.00000 0.00008 -0.00009 -0.00001 2.05090 R49 2.64967 -0.00013 -0.00013 -0.00008 -0.00021 2.64946 R50 2.05108 -0.00001 0.00011 -0.00014 -0.00003 2.05104 R51 2.70065 0.00017 0.00020 0.00011 0.00030 2.70095 A1 1.56063 -0.00011 -0.00033 0.00003 -0.00030 1.56033 A2 1.86161 0.00007 0.00105 -0.00117 -0.00012 1.86149 A3 2.09008 0.00026 0.00005 0.00032 0.00037 2.09045 A4 1.91204 -0.00021 -0.00044 0.00011 -0.00033 1.91171 A5 2.26825 -0.00005 0.00051 -0.00047 0.00004 2.26829 A6 1.95683 0.00007 0.00062 -0.00058 0.00004 1.95686 A7 1.78977 0.00002 0.00051 -0.00080 -0.00029 1.78947 A8 1.78953 -0.00005 0.00081 -0.00148 -0.00067 1.78886 A9 1.87952 -0.00014 0.00040 -0.00112 -0.00073 1.87880 A10 1.90014 0.00002 0.00053 -0.00044 0.00009 1.90024 A11 1.93660 0.00012 0.00031 -0.00026 0.00005 1.93665 A12 1.92178 0.00023 0.00031 0.00046 0.00077 1.92254 A13 1.90792 -0.00014 -0.00137 0.00069 -0.00068 1.90724 A14 1.91757 -0.00009 -0.00016 0.00065 0.00049 1.91806 A15 1.94018 -0.00025 -0.00065 -0.00032 -0.00098 1.93921 A16 1.94418 0.00016 0.00021 -0.00002 0.00019 1.94438 A17 1.85724 0.00005 -0.00019 0.00048 0.00029 1.85753 A18 1.92511 0.00003 0.00001 -0.00014 -0.00012 1.92498 A19 1.91042 0.00004 0.00041 -0.00024 0.00017 1.91059 A20 1.88444 -0.00003 0.00024 0.00027 0.00051 1.88495 A21 1.91777 0.00033 0.00057 0.00021 0.00078 1.91855 A22 1.90217 0.00000 0.00038 0.00008 0.00047 1.90264 A23 1.88397 -0.00017 -0.00000 -0.00049 -0.00049 1.88349 A24 1.89651 -0.00012 -0.00064 0.00022 -0.00042 1.89609 A25 1.95551 -0.00011 -0.00043 0.00008 -0.00035 1.95516 A26 1.90731 0.00007 0.00015 -0.00011 0.00004 1.90735 A27 2.14460 -0.00010 0.00003 0.00016 0.00018 2.14479 A28 2.10444 0.00003 -0.00013 -0.00012 -0.00025 2.10419 A29 2.03411 0.00007 0.00011 -0.00004 0.00007 2.03418 A30 1.92012 -0.00012 -0.00121 0.00058 -0.00063 1.91949 A31 1.92883 -0.00005 0.00005 -0.00020 -0.00015 1.92868 A32 1.92348 0.00003 0.00021 -0.00001 0.00020 1.92368 A33 1.89928 0.00007 0.00040 -0.00023 0.00016 1.89945 A34 1.89689 0.00005 0.00033 -0.00014 0.00019 1.89707 A35 1.89462 0.00003 0.00025 0.00000 0.00025 1.89487 A36 1.98357 0.00008 -0.00016 0.00040 0.00025 1.98382 A37 2.12131 0.00008 0.00053 -0.00039 0.00015 2.12145 A38 2.17822 -0.00016 -0.00041 -0.00002 -0.00043 2.17780 A39 2.08209 -0.00010 -0.00028 0.00025 -0.00003 2.08205 A40 2.04510 0.00013 0.00027 -0.00015 0.00012 2.04522 A41 2.15597 -0.00003 0.00001 -0.00010 -0.00009 2.15588 A42 2.13204 -0.00003 -0.00016 0.00012 -0.00004 2.13200 A43 2.05516 -0.00006 -0.00113 0.00079 -0.00034 2.05482 A44 2.09596 0.00009 0.00128 -0.00091 0.00038 2.09634 A45 2.00176 -0.00004 -0.00029 0.00018 -0.00011 2.00165 A46 2.07321 -0.00013 -0.00036 -0.00009 -0.00045 2.07277 A47 2.20809 0.00017 0.00065 -0.00009 0.00056 2.20864 A48 2.04902 0.00002 0.00025 -0.00014 0.00011 2.04913 A49 2.11207 0.00000 0.00014 -0.00011 0.00003 2.11210 A50 2.12209 -0.00002 -0.00039 0.00025 -0.00014 2.12195 A51 2.06733 0.00003 0.00033 -0.00022 0.00012 2.06745 A52 2.12316 0.00001 0.00036 -0.00029 0.00007 2.12323 A53 2.09270 -0.00004 -0.00069 0.00050 -0.00019 2.09251 A54 1.92785 0.00018 -0.00017 0.00082 0.00065 1.92850 A55 2.14049 -0.00004 -0.00011 0.00003 -0.00007 2.14042 A56 2.21482 -0.00014 0.00029 -0.00086 -0.00057 2.21425 A57 1.92196 0.00002 0.00016 -0.00003 0.00013 1.92209 A58 2.11029 0.00001 0.00045 -0.00048 -0.00002 2.11026 A59 2.25087 -0.00002 -0.00062 0.00050 -0.00011 2.25075 A60 2.06930 0.00001 0.00024 -0.00021 0.00003 2.06932 A61 2.08599 0.00005 0.00031 -0.00016 0.00015 2.08614 A62 2.12790 -0.00006 -0.00054 0.00037 -0.00018 2.12772 A63 2.12552 0.00017 0.00029 0.00028 0.00057 2.12609 A64 2.08114 -0.00012 -0.00041 -0.00001 -0.00041 2.08072 A65 2.07652 -0.00005 0.00012 -0.00027 -0.00015 2.07637 A66 2.00531 0.00006 -0.00069 0.00135 0.00066 2.00597 A67 2.12202 -0.00000 0.00040 -0.00059 -0.00019 2.12182 A68 2.15584 -0.00006 0.00029 -0.00076 -0.00047 2.15536 A69 2.10784 0.00004 -0.00003 0.00014 0.00011 2.10795 A70 2.09874 -0.00005 -0.00033 0.00014 -0.00019 2.09855 A71 2.07652 0.00001 0.00036 -0.00028 0.00008 2.07660 A72 2.10729 -0.00003 -0.00040 0.00030 -0.00010 2.10719 A73 2.07215 -0.00008 -0.00073 0.00030 -0.00042 2.07173 A74 2.10374 0.00011 0.00113 -0.00060 0.00053 2.10427 A75 2.08980 0.00009 0.00030 -0.00003 0.00027 2.09007 A76 2.10282 0.00004 0.00042 -0.00016 0.00026 2.10308 A77 2.09054 -0.00013 -0.00072 0.00019 -0.00053 2.09002 A78 2.09018 0.00014 0.00059 -0.00013 0.00045 2.09063 A79 2.10277 -0.00001 0.00016 -0.00011 0.00005 2.10283 A80 2.09024 -0.00013 -0.00075 0.00024 -0.00051 2.08973 A81 2.09471 -0.00019 -0.00057 -0.00000 -0.00058 2.09414 A82 2.09299 0.00008 0.00012 0.00010 0.00023 2.09322 A83 2.09548 0.00012 0.00045 -0.00010 0.00035 2.09583 A84 3.14064 0.00001 0.00004 0.00014 0.00017 3.14081 A85 3.14091 -0.00000 -0.00005 -0.00008 -0.00013 3.14078 D1 0.00574 -0.00001 -0.00044 -0.00022 -0.00066 0.00508 D2 -3.12257 0.00004 0.00131 0.00044 0.00174 -3.12083 D3 -0.00547 0.00002 0.00080 -0.00024 0.00056 -0.00491 D4 3.12466 -0.00000 0.00027 -0.00039 -0.00012 3.12453 D5 -2.84057 -0.00010 0.00142 -0.00093 0.00049 -2.84007 D6 -0.75724 0.00011 0.00231 -0.00127 0.00105 -0.75619 D7 1.35519 0.00009 0.00266 -0.00092 0.00174 1.35694 D8 3.00310 -0.00005 -0.00036 -0.00021 -0.00057 3.00252 D9 0.01619 -0.00007 -0.00114 0.00010 -0.00104 0.01515 D10 -1.01853 -0.00003 -0.00286 0.00323 0.00037 -1.01816 D11 1.05777 0.00002 -0.00307 0.00367 0.00061 1.05838 D12 3.12747 0.00001 -0.00268 0.00331 0.00063 3.12811 D13 1.93249 -0.00001 -0.00201 0.00293 0.00092 1.93341 D14 -2.27440 0.00004 -0.00222 0.00337 0.00115 -2.27324 D15 -0.20469 0.00003 -0.00183 0.00301 0.00118 -0.20351 D16 -0.02376 0.00007 0.00121 -0.00017 0.00105 -0.02272 D17 3.12542 0.00002 -0.00039 0.00032 -0.00007 3.12535 D18 -2.98994 0.00001 0.00040 0.00008 0.00049 -2.98946 D19 0.15924 -0.00004 -0.00120 0.00057 -0.00063 0.15861 D20 -0.00425 0.00000 -0.00007 0.00063 0.00056 -0.00369 D21 3.12356 -0.00005 -0.00186 -0.00006 -0.00193 3.12163 D22 -0.00014 0.00002 0.00072 -0.00083 -0.00011 -0.00025 D23 -3.12597 0.00000 0.00034 -0.00044 -0.00009 -3.12607 D24 -0.00391 0.00004 0.00074 -0.00002 0.00072 -0.00320 D25 3.13067 0.00001 0.00013 -0.00008 0.00005 3.13072 D26 0.01971 -0.00004 -0.00069 0.00013 -0.00056 0.01915 D27 -3.12987 0.00002 0.00100 -0.00038 0.00062 -3.12926 D28 -0.00970 -0.00000 -0.00005 -0.00006 -0.00012 -0.00982 D29 3.13905 0.00003 0.00057 -0.00000 0.00057 3.13962 D30 -0.90954 -0.00003 -0.00694 0.00024 -0.00670 -0.91624 D31 1.24511 -0.00005 -0.00724 -0.00019 -0.00743 1.23768 D32 -2.98835 0.00003 -0.00695 0.00041 -0.00654 -2.99489 D33 -2.97904 -0.00011 -0.00799 0.00117 -0.00682 -2.98586 D34 -0.82439 -0.00012 -0.00829 0.00075 -0.00754 -0.83193 D35 1.22534 -0.00005 -0.00800 0.00134 -0.00666 1.21868 D36 1.19601 -0.00005 -0.00711 -0.00035 -0.00747 1.18854 D37 -2.93252 -0.00006 -0.00742 -0.00078 -0.00819 -2.94072 D38 -0.88280 0.00001 -0.00713 -0.00018 -0.00731 -0.89011 D39 1.24018 0.00015 0.00267 0.00609 0.00877 1.24895 D40 -0.83959 0.00003 0.00226 0.00573 0.00799 -0.83160 D41 -2.94878 0.00009 0.00277 0.00568 0.00845 -2.94033 D42 -2.98620 0.00014 0.00365 0.00474 0.00839 -2.97782 D43 1.21721 0.00001 0.00324 0.00438 0.00761 1.22482 D44 -0.89198 0.00007 0.00375 0.00432 0.00807 -0.88391 D45 -0.88387 0.00005 0.00205 0.00629 0.00834 -0.87553 D46 -2.96364 -0.00008 0.00163 0.00594 0.00757 -2.95608 D47 1.21036 -0.00002 0.00215 0.00588 0.00802 1.21838 D48 -3.04570 -0.00007 0.00171 -0.00443 -0.00271 -3.04841 D49 0.08711 -0.00006 0.00259 -0.00393 -0.00134 0.08576 D50 1.16713 0.00011 0.00189 -0.00332 -0.00142 1.16571 D51 -1.98325 0.00013 0.00277 -0.00282 -0.00005 -1.98331 D52 -0.94357 -0.00003 0.00248 -0.00472 -0.00224 -0.94581 D53 2.18924 -0.00001 0.00335 -0.00423 -0.00088 2.18836 D54 1.11575 0.00004 0.00187 -0.00137 0.00050 1.11625 D55 -0.98197 0.00007 0.00212 -0.00132 0.00080 -0.98118 D56 -3.07607 0.00004 0.00165 -0.00119 0.00046 -3.07562 D57 -1.04977 -0.00002 0.00205 -0.00102 0.00103 -1.04874 D58 3.13569 0.00001 0.00230 -0.00097 0.00133 3.13702 D59 1.04159 -0.00002 0.00183 -0.00084 0.00099 1.04258 D60 -3.12075 -0.00002 0.00150 -0.00112 0.00038 -3.12037 D61 1.06471 0.00000 0.00175 -0.00108 0.00068 1.06538 D62 -1.02939 -0.00002 0.00127 -0.00094 0.00033 -1.02906 D63 1.88870 0.00009 0.00142 -0.00160 -0.00017 1.88853 D64 -1.23808 0.00014 0.00336 -0.00086 0.00250 -1.23557 D65 -2.23127 -0.00009 0.00074 -0.00212 -0.00138 -2.23265 D66 0.92514 -0.00004 0.00268 -0.00139 0.00129 0.92643 D67 -0.14448 -0.00004 0.00139 -0.00233 -0.00094 -0.14542 D68 3.01193 0.00001 0.00333 -0.00159 0.00174 3.01367 D69 -0.00360 -0.00001 0.00058 -0.00086 -0.00028 -0.00389 D70 3.12899 0.00000 0.00084 -0.00034 0.00050 3.12948 D71 -3.13674 -0.00003 -0.00026 -0.00134 -0.00160 -3.13833 D72 -0.00414 -0.00001 -0.00000 -0.00082 -0.00082 -0.00496 D73 -3.13133 -0.00000 -0.00104 0.00063 -0.00041 -3.13174 D74 0.01728 -0.00000 -0.00119 0.00068 -0.00051 0.01677 D75 0.00201 0.00001 -0.00022 0.00109 0.00087 0.00288 D76 -3.13256 0.00001 -0.00037 0.00115 0.00077 -3.13179 D77 3.13567 0.00002 0.00041 0.00056 0.00096 3.13663 D78 -0.00303 0.00002 0.00037 0.00038 0.00075 -0.00227 D79 0.00290 0.00000 0.00016 0.00005 0.00020 0.00310 D80 -3.13580 -0.00000 0.00012 -0.00013 -0.00001 -3.13581 D81 0.00117 -0.00000 0.00029 -0.00060 -0.00032 0.00086 D82 -3.14099 -0.00001 -0.00014 -0.00022 -0.00035 -3.14134 D83 3.13559 -0.00000 0.00043 -0.00065 -0.00022 3.13537 D84 -0.00658 -0.00001 0.00001 -0.00026 -0.00026 -0.00683 D85 0.00444 -0.00003 -0.00103 0.00065 -0.00039 0.00406 D86 -3.12450 0.00000 -0.00046 0.00083 0.00037 -3.12413 D87 3.12885 -0.00002 -0.00063 0.00021 -0.00042 3.12843 D88 -0.00009 0.00001 -0.00006 0.00040 0.00034 0.00024 D89 -2.95522 0.00000 0.00065 -0.00089 -0.00024 -2.95546 D90 0.18909 -0.00000 0.00112 -0.00150 -0.00037 0.18872 D91 0.20419 -0.00001 0.00023 -0.00045 -0.00022 0.20397 D92 -2.93469 -0.00001 0.00071 -0.00105 -0.00035 -2.93503 D93 -3.14137 0.00000 0.00010 -0.00019 -0.00010 -3.14147 D94 0.00059 0.00001 -0.00009 0.00050 0.00041 0.00100 D95 -0.00269 0.00000 0.00013 -0.00002 0.00011 -0.00258 D96 3.13927 0.00001 -0.00006 0.00068 0.00062 3.13989 D97 3.13942 -0.00000 -0.00031 0.00047 0.00016 3.13958 D98 -0.00254 -0.00001 -0.00012 -0.00024 -0.00036 -0.00290 D99 -0.00161 0.00000 0.00010 0.00009 0.00019 -0.00142 D100 3.13962 -0.00000 0.00029 -0.00061 -0.00032 3.13930 D101 -3.12976 0.00000 0.00057 -0.00056 0.00001 -3.12974 D102 0.02600 0.00001 0.00084 -0.00056 0.00027 0.02627 D103 0.00913 0.00000 0.00009 0.00005 0.00014 0.00927 D104 -3.11831 0.00001 0.00036 0.00004 0.00040 -3.11791 D105 3.13141 -0.00000 -0.00061 0.00055 -0.00007 3.13134 D106 -0.00680 -0.00001 -0.00073 0.00051 -0.00022 -0.00702 D107 -0.00754 -0.00001 -0.00015 -0.00004 -0.00019 -0.00774 D108 3.13743 -0.00001 -0.00027 -0.00008 -0.00035 3.13708 D109 -0.00448 0.00000 0.00007 -0.00008 -0.00000 -0.00448 D110 -3.13927 0.00000 0.00003 0.00006 0.00009 -3.13917 D111 3.12313 -0.00001 -0.00019 -0.00007 -0.00026 3.12287 D112 -0.01166 -0.00000 -0.00024 0.00007 -0.00017 -0.01182 D113 0.00134 0.00000 0.00004 0.00007 0.00011 0.00145 D114 -3.13812 -0.00000 0.00007 -0.00012 -0.00005 -3.13816 D115 3.13949 0.00001 0.00016 0.00011 0.00026 3.13976 D116 0.00004 0.00000 0.00019 -0.00008 0.00011 0.00014 D117 -0.00187 -0.00000 -0.00018 0.00010 -0.00009 -0.00195 D118 -3.14055 0.00000 -0.00025 0.00033 0.00008 -3.14047 D119 3.13297 -0.00000 -0.00014 -0.00004 -0.00018 3.13279 D120 -0.00571 -0.00000 -0.00020 0.00019 -0.00001 -0.00572 D121 0.00342 0.00000 0.00013 -0.00009 0.00003 0.00346 D122 -3.14108 -0.00000 0.00019 -0.00032 -0.00013 -3.14121 D123 -3.14029 0.00000 0.00009 0.00009 0.00019 -3.14010 D124 -0.00161 0.00000 0.00016 -0.00014 0.00002 -0.00159 Item Value Threshold Converged? Maximum Force 0.000333 0.000002 NO RMS Force 0.000088 0.000001 NO Maximum Displacement 0.047886 0.000006 NO RMS Displacement 0.011617 0.000004 NO Predicted change in Energy=-6.651680D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749162 -1.665196 2.623692 2 9 0 -3.554923 -0.968449 1.768000 3 9 0 -6.961330 -0.888175 -1.448839 4 8 0 -0.769258 0.247676 -1.227547 5 7 0 -2.108882 1.983856 0.746917 6 7 0 1.548922 -1.080334 0.260294 7 7 0 -1.837979 2.689448 -0.372151 8 7 0 -3.700644 3.481835 0.626023 9 7 0 8.589773 0.981825 -1.724886 10 6 0 -1.491120 -0.226257 -0.116425 11 6 0 -0.877941 -1.596818 0.295089 12 6 0 -1.350714 0.791438 1.043839 13 6 0 -2.970260 -0.418314 -0.465268 14 6 0 -0.804480 -2.548528 -0.900083 15 6 0 0.482057 -1.426518 0.909837 16 6 0 -3.931344 -0.775246 0.480553 17 6 0 -3.421381 -0.229871 -1.772670 18 6 0 2.645907 -0.977996 1.083307 19 6 0 -5.274567 -0.938881 0.182436 20 6 0 -4.759064 -0.384143 -2.124066 21 6 0 -3.227502 2.458253 1.316684 22 6 0 2.399275 -1.257000 2.405040 23 6 0 -5.666467 -0.736079 -1.134476 24 6 0 3.930973 -0.574189 0.500302 25 6 0 -2.820541 3.576278 -0.397404 26 6 0 5.130446 -0.659760 1.222888 27 6 0 3.963197 -0.085910 -0.814673 28 6 0 6.329974 -0.259358 0.655928 29 6 0 5.157891 0.315714 -1.392247 30 6 0 6.349157 0.232740 -0.657605 31 6 0 7.584302 0.645467 -1.246603 32 1 0 -1.543251 -2.017711 1.056527 33 1 0 -0.296179 1.057214 1.149505 34 1 0 -1.716210 0.388296 1.987043 35 1 0 -0.126665 -2.147372 -1.654873 36 1 0 -1.793521 -2.678610 -1.347396 37 1 0 -0.434968 -3.526868 -0.581828 38 1 0 -0.963975 1.201632 -1.301598 39 1 0 -2.688627 0.038977 -2.525526 40 1 0 -5.987965 -1.212071 0.951229 41 1 0 -5.100672 -0.235896 -3.142699 42 1 0 -3.646039 2.036155 2.219312 43 1 0 3.081365 -1.233633 3.243443 44 1 0 -2.893856 4.317630 -1.180766 45 1 0 5.132584 -1.055045 2.233939 46 1 0 3.033706 -0.025557 -1.370976 47 1 0 7.255561 -0.329617 1.218255 48 1 0 5.177669 0.695786 -2.408698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443288 0.000000 3 F 8.754482 4.685948 0.000000 4 O 4.560342 4.267575 6.299276 0.000000 5 N 5.000628 3.442347 6.051129 2.950835 0.000000 6 N 2.562680 5.323056 8.682306 3.057979 4.796415 7 N 5.884836 4.572565 6.340928 2.799306 1.350393 8 N 7.091078 4.596779 5.833877 4.742207 2.189123 9 N 9.348371 12.786613 15.665565 9.400946 11.026110 10 C 3.820686 2.891572 5.668921 1.407228 2.451855 11 C 2.841572 3.119383 6.367973 2.394241 3.813213 12 C 3.597286 2.912070 6.365026 2.406857 1.443898 13 C 4.993044 2.373176 4.137248 2.422607 2.825206 14 C 3.951084 4.144908 6.400368 2.815534 4.995657 15 C 1.750888 4.152526 7.826696 2.989502 4.286042 16 C 5.224193 1.355190 3.593901 3.736678 3.317373 17 C 6.227486 3.619348 3.615172 2.749357 3.601605 18 C 2.538242 6.238525 9.935735 4.301822 5.611929 19 C 6.540075 2.339245 2.347083 4.867626 4.345411 20 C 7.383959 4.115769 2.357956 4.137813 4.568745 21 C 5.875795 3.471769 5.726096 4.171658 1.342013 22 C 1.713857 5.995128 10.129627 5.049687 5.794480 23 C 7.493155 3.596801 1.341129 4.995908 4.857376 24 C 3.977814 7.602707 11.069779 5.074751 6.563861 25 C 7.024447 5.087518 6.179239 3.997060 2.086082 26 C 4.708376 8.707932 12.385529 6.452486 7.721601 27 C 4.964526 7.998201 10.972287 4.762129 6.602473 28 C 6.082264 9.972498 13.471608 7.362313 8.732387 29 C 6.284000 9.356782 12.179001 5.929827 7.756591 30 C 6.762323 10.267289 13.381015 7.141210 8.750858 31 C 8.187643 11.652249 14.627658 8.363048 9.986152 32 H 2.799183 2.377808 6.075219 3.308782 4.053188 33 H 3.267642 3.886549 7.413513 2.555295 2.075244 34 H 3.271118 2.295562 6.398902 3.354114 2.058619 35 H 4.393823 4.985868 6.952746 2.516304 5.173474 36 H 4.823046 3.966470 5.470119 3.102680 5.120956 37 H 3.891445 4.669189 7.092799 3.843942 5.910638 38 H 5.153779 4.565599 6.352734 0.976437 2.473682 39 H 6.421608 4.494413 4.502760 2.326432 3.850655 40 H 6.956388 2.578015 2.610111 5.840619 5.030206 41 H 8.337548 5.200090 2.599361 4.760546 5.385835 42 H 5.760323 3.039676 5.744406 4.832739 2.129209 43 H 2.451431 6.803498 11.090202 6.083693 6.597238 44 H 7.971179 6.088913 6.611854 4.591365 3.127083 45 H 4.442812 8.700424 12.643316 6.964962 7.992808 46 H 4.885175 7.358821 10.032493 3.815464 5.913495 47 H 6.789127 10.843287 14.475681 8.409098 9.657490 48 H 7.107100 9.822049 12.279477 6.079627 8.044306 6 7 8 9 10 6 N 0.000000 7 N 5.107087 0.000000 8 N 6.964559 2.256933 0.000000 9 N 7.600463 10.652882 12.760532 0.000000 10 C 3.180128 2.947379 4.379860 10.279641 0.000000 11 C 2.481457 4.442854 5.819784 10.018349 1.556846 12 C 3.539119 2.417621 3.596522 10.320629 1.549719 13 C 4.624685 3.308914 4.115281 11.712447 1.531807 14 C 3.006754 5.365000 6.861636 10.069543 2.545297 15 C 1.296129 4.895634 6.455034 8.858722 2.527304 16 C 5.493169 4.136833 4.265809 12.834705 2.571471 17 C 5.436923 3.604307 4.428146 12.072213 2.543436 18 C 1.375210 5.972750 7.770322 6.859766 4.372580 19 C 6.825399 5.028168 4.713464 14.126108 3.861557 20 C 6.779420 4.587908 4.860970 13.424480 3.838621 21 C 6.037532 2.199179 1.322345 12.291420 3.503630 22 C 2.313925 6.421959 7.926567 7.771158 4.749251 23 C 7.357019 5.193524 4.975401 14.371505 4.327802 24 C 2.447030 6.685306 8.643420 5.392314 5.468135 25 C 6.419409 1.323833 1.353109 11.776615 4.038018 26 C 3.732397 7.894320 9.772267 4.832299 6.769551 27 C 2.823679 6.446091 8.575481 4.834641 5.500620 28 C 4.867134 8.744591 10.705639 3.509345 7.859207 29 C 4.207672 7.457708 9.621402 3.511719 6.791966 30 C 5.060530 8.552549 10.639681 2.592408 7.872324 31 C 6.455614 9.681008 11.785658 1.163126 9.186974 32 H 3.327791 4.928015 5.923233 10.927564 2.141924 33 H 2.960440 2.712337 4.212268 9.339590 2.162813 34 H 3.974873 3.297866 3.919227 10.970140 2.202933 35 H 2.759352 5.288553 7.047254 9.261375 2.814115 36 H 4.038697 5.456108 6.744078 11.016083 2.760574 37 H 3.260447 6.376126 7.825948 10.152875 3.496583 38 H 3.736512 1.959936 4.050235 9.565647 1.929089 39 H 5.193310 3.519320 4.775951 11.346026 2.703358 40 H 7.569637 5.847697 5.231668 14.982831 4.725815 41 H 7.517348 5.184470 5.475844 13.817428 4.710339 42 H 6.366936 3.226693 2.152102 12.898969 3.901006 43 H 3.357240 7.256930 8.664997 7.741776 5.762910 44 H 7.138133 2.102311 2.148010 11.970689 4.873131 45 H 4.091277 8.330767 10.059552 5.636780 7.077044 46 H 2.445032 5.665882 7.851195 5.657734 4.699812 47 H 5.834980 9.712704 11.615348 3.487418 8.848529 48 H 4.842100 7.572419 9.787545 3.491686 7.111781 11 12 13 14 15 11 C 0.000000 12 C 2.547138 0.000000 13 C 2.518891 2.522664 0.000000 14 C 1.529570 3.902894 3.068792 0.000000 15 C 1.502169 2.880336 3.850439 2.487950 0.000000 16 C 3.167435 3.071065 1.394869 3.850710 4.481802 17 C 3.551515 3.641902 1.395823 3.603575 4.885144 18 C 3.663568 4.370977 5.852578 4.278502 2.216644 19 C 4.447010 4.374088 2.449559 4.872832 5.822853 20 C 4.731385 4.799423 2.439795 4.671342 6.144954 21 C 4.796634 2.524886 3.393548 5.987734 5.386817 22 C 3.912482 4.484572 6.146053 4.780787 2.437230 23 C 5.070947 5.069920 2.796130 5.194115 6.516154 24 C 4.920726 5.482389 6.970197 5.318234 3.576201 25 C 5.569036 3.463077 3.997973 6.467646 6.135470 26 C 6.151390 6.644055 8.278261 6.580106 4.721593 27 C 5.191439 5.697496 6.950210 5.366799 4.109684 28 C 7.339826 7.761934 9.368923 7.652575 5.968657 29 C 6.552568 6.965828 8.213704 6.632946 5.495306 30 C 7.515707 7.905382 9.344111 7.679113 6.295465 31 C 8.888994 9.225072 10.636772 8.982948 7.706183 32 H 1.095252 2.815768 2.628742 2.157748 2.114923 33 H 2.848220 1.092633 3.454763 4.178583 2.613812 34 H 2.739723 1.088919 2.870033 4.218019 3.047342 35 H 2.160990 4.173482 3.534238 1.090902 2.732748 36 H 2.169404 4.237371 2.696628 1.093257 3.441088 37 H 2.165711 4.704164 4.013029 1.093149 2.734497 38 H 3.223062 2.412239 2.710877 3.774964 3.726744 39 H 3.729649 3.885431 2.129107 3.589883 4.899248 40 H 5.166323 5.052397 3.426814 5.664097 6.473707 41 H 5.612659 5.713553 3.426451 5.369810 7.000535 42 H 4.956157 2.863490 3.699739 6.230924 5.544907 43 H 4.949828 5.346261 7.144330 5.830742 3.498474 44 H 6.420495 4.445692 4.790297 7.182507 6.983025 45 H 6.338696 6.845363 8.564300 6.877595 4.849602 46 H 4.532727 5.071681 6.084585 4.617228 3.698069 47 H 8.283229 8.680735 10.363857 8.624105 6.868673 48 H 7.016902 7.385726 8.450260 6.970481 6.129081 16 17 18 19 20 16 C 0.000000 17 C 2.373713 0.000000 18 C 6.607923 6.747465 0.000000 19 C 1.385604 2.785576 7.971638 0.000000 20 C 2.760820 1.391645 8.091570 2.427639 0.000000 21 C 3.413214 4.099720 6.808760 4.125229 4.718438 22 C 6.634190 7.237975 1.373189 7.995563 8.515662 23 C 2.370760 2.388294 8.606547 1.388874 1.387994 24 C 7.864913 7.703380 1.467771 9.218244 9.079657 25 C 4.576075 4.091349 7.267460 5.171569 4.735417 26 C 9.092878 9.071489 2.508723 10.460628 10.444160 27 C 8.029731 7.447851 2.476570 9.330492 8.825038 28 C 10.275775 10.049273 3.777756 11.634059 11.432878 29 C 9.344077 8.605015 3.756610 10.624962 9.968518 30 C 10.392311 9.844835 4.267402 11.712785 11.221570 31 C 11.730798 11.052965 5.696654 13.034679 12.417276 32 H 2.752899 3.837721 4.316337 3.981285 4.808968 33 H 4.125510 4.467950 3.578034 5.450135 5.719364 34 H 2.920644 4.174347 4.659566 4.204749 5.172702 35 H 4.573659 3.813901 4.068443 5.597951 4.978779 36 H 3.396245 2.971045 5.339375 4.181474 3.829131 37 H 4.574355 4.605101 4.331422 5.541073 5.563544 38 H 3.986149 2.882698 4.844564 5.036403 4.194501 39 H 3.353180 1.084435 6.520366 3.869929 2.151025 40 H 2.154540 3.869328 8.638054 1.083795 3.413665 41 H 3.845280 2.167264 8.855468 3.403079 1.084567 42 H 3.317930 4.595788 7.068536 3.956237 5.095253 43 H 7.551276 8.273732 2.218369 8.903834 9.539608 44 H 5.456533 4.616102 7.991161 5.929336 5.145434 45 H 9.236203 9.481779 2.741068 10.608061 10.829913 46 H 7.245835 6.470800 2.661022 8.501450 7.837282 47 H 11.220055 11.088402 4.656985 12.587622 12.470978 48 H 9.668807 8.672084 4.626604 10.891986 9.999296 21 22 23 24 25 21 C 0.000000 22 C 6.829953 0.000000 23 C 4.707493 8.823589 0.000000 24 C 7.817030 2.537786 9.737020 0.000000 25 C 2.086551 7.645963 5.219099 7.975913 0.000000 26 C 8.921105 3.035370 11.051530 1.402921 9.153554 27 C 7.919698 3.766146 9.656885 1.403073 7.720417 28 C 9.958281 4.416455 12.138674 2.424571 9.977652 29 C 9.068826 4.950028 10.878393 2.424664 8.676195 30 C 10.028117 5.215428 12.064047 2.799910 9.763724 31 C 11.258409 6.621057 13.323068 4.229190 10.843042 32 H 4.789430 4.235643 4.841899 5.688609 5.919299 33 H 3.253232 3.767947 6.105118 4.577308 3.887289 34 H 2.649172 4.451846 5.158743 5.918399 4.131387 35 H 6.297391 4.863746 5.740381 4.856348 6.449680 36 H 5.961626 5.803558 4.338026 6.372787 6.409437 37 H 6.871992 4.701767 5.955040 5.380592 7.495309 38 H 3.682126 5.576332 5.088819 5.510073 3.146958 39 H 4.572293 7.202554 3.376872 7.304158 4.130230 40 H 4.607059 8.512425 2.163353 9.949652 5.897429 41 H 5.536542 9.384522 2.145522 9.744563 5.221907 42 H 1.080776 6.886595 4.797427 8.196341 3.146526 43 H 7.559381 1.081070 9.794810 2.946442 8.439402 44 H 3.131431 8.482437 5.764503 8.563537 1.081034 45 H 9.114585 2.746095 11.316689 2.163467 9.572111 46 H 7.252280 4.022095 8.732341 2.146571 6.942137 47 H 10.847881 5.084487 13.140751 3.410008 10.926765 48 H 9.361179 5.891088 11.012228 3.410186 8.735783 26 27 28 29 30 26 C 0.000000 27 C 2.417319 0.000000 28 C 1.385869 2.791843 0.000000 29 C 2.791278 1.386429 2.428890 0.000000 30 C 2.412067 2.412263 1.402818 1.402034 0.000000 31 C 3.717986 3.719392 2.451872 2.453044 1.429282 32 H 6.812484 6.128150 8.077125 7.506442 8.384085 33 H 5.692244 4.827733 6.773690 6.062771 6.935841 34 H 6.968432 6.350602 8.181222 7.660165 8.489316 35 H 6.175088 4.656451 7.112846 5.836291 6.971065 36 H 7.656594 6.336063 8.709607 7.569023 8.674962 37 H 6.515454 5.589121 7.614008 6.833908 7.756594 38 H 6.854180 5.115847 7.692080 6.186300 7.405091 39 H 8.699238 6.869453 9.567958 7.932765 9.230830 40 H 11.135435 10.169183 12.358256 11.491567 12.525191 41 H 11.131656 9.359269 12.045322 10.421442 11.725779 42 H 9.235123 8.462192 10.355404 9.670184 10.556178 43 H 2.934400 4.308503 4.265900 5.310560 5.295931 44 H 9.743787 8.157473 10.459508 8.993924 10.118958 45 H 1.085577 3.405983 2.134708 3.876705 3.391086 46 H 3.395094 1.084928 3.876646 2.151529 3.401151 47 H 2.150611 3.877093 1.085292 3.410483 2.157931 48 H 3.876616 2.151025 3.410578 1.085366 2.157110 31 32 33 34 35 31 C 0.000000 32 H 9.783106 0.000000 33 H 8.246991 3.319487 0.000000 34 H 9.849981 2.585468 1.779159 0.000000 35 H 8.211312 3.061898 4.261765 4.713790 0.000000 36 H 9.950036 2.505647 4.736341 4.531045 1.776278 37 H 9.064161 2.487982 4.902100 4.854811 1.774679 38 H 8.566528 4.032429 2.544545 3.470234 3.470118 39 H 10.369984 4.286369 4.501829 4.629351 3.478766 40 H 13.873981 4.518366 6.130693 4.677818 6.482392 41 H 12.856148 5.784774 6.571019 6.177252 5.532460 42 H 11.834997 4.712496 3.650257 2.548260 6.700538 43 H 6.630835 5.175370 4.586977 5.217847 5.926202 44 H 11.103194 6.853186 4.775814 5.182811 7.048289 45 H 4.584413 6.846882 5.925293 7.003582 6.631420 46 H 4.601486 5.550674 4.314319 5.831746 3.817151 47 H 2.671028 8.960742 7.678333 9.033222 8.127506 48 H 2.672991 8.033780 6.538688 8.181849 6.065291 36 37 38 39 40 36 H 0.000000 37 H 1.775190 0.000000 38 H 3.968188 4.812134 0.000000 39 H 3.094267 4.644588 2.413336 0.000000 40 H 5.002777 6.208408 6.011793 4.953643 0.000000 41 H 4.486336 6.257583 4.750621 2.504878 4.301215 42 H 6.195340 7.007467 4.504076 5.236301 4.200432 43 H 6.850421 5.679457 6.553830 8.257927 9.354542 44 H 7.084199 8.242634 3.667218 4.489696 6.685545 45 H 7.964474 6.710894 7.400043 9.220669 11.195383 46 H 5.508300 4.991357 4.182375 5.838001 9.391006 47 H 9.694648 8.520971 8.732420 10.631963 13.275579 48 H 7.817314 7.257408 6.261098 7.894534 11.815262 41 42 43 44 45 41 H 0.000000 42 H 6.002444 0.000000 43 H 10.427081 7.549724 0.000000 44 H 5.427137 4.163104 9.278654 0.000000 45 H 11.588734 9.306984 2.293139 10.244490 0.000000 46 H 8.327746 7.858741 4.770176 7.350880 4.296574 47 H 13.103556 11.200172 4.726789 11.417656 2.462699 48 H 10.346549 10.053501 6.329601 8.931690 4.962008 46 47 48 46 H 0.000000 47 H 4.961918 0.000000 48 H 2.488731 4.303937 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866680 0.0631382 0.0603641 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.5752383022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.5208701729 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000097 0.000061 -0.001359 Rot= 1.000000 -0.000063 0.000055 -0.000006 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1511 833. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2411 770. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377008 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000031040 0.000001693 -0.000032770 2 9 0.000130153 0.000120049 0.000014169 3 9 0.000055867 0.000017453 0.000022824 4 8 0.000020429 0.000305697 0.000023197 5 7 0.000019701 -0.000022167 0.000036585 6 7 -0.000014833 -0.000075664 0.000094129 7 7 -0.000009828 -0.000054620 0.000009861 8 7 0.000194508 -0.000169520 -0.000041956 9 7 -0.000060100 -0.000025742 0.000030531 10 6 -0.000008005 -0.000061108 0.000068228 11 6 0.000018915 0.000066452 -0.000100906 12 6 -0.000178268 0.000021949 -0.000038667 13 6 -0.000025623 -0.000034737 -0.000017779 14 6 -0.000008207 -0.000045359 -0.000043538 15 6 0.000008053 0.000048445 0.000015523 16 6 0.000008335 -0.000003756 0.000011081 17 6 -0.000005198 0.000025405 0.000015152 18 6 -0.000031121 0.000061996 -0.000000192 19 6 0.000038780 0.000011762 -0.000013046 20 6 -0.000005234 -0.000019181 0.000030448 21 6 -0.000038855 -0.000029050 0.000139170 22 6 0.000054689 -0.000010113 0.000002534 23 6 -0.000077701 -0.000017465 -0.000060140 24 6 0.000049462 -0.000027335 0.000004694 25 6 0.000021923 0.000154539 -0.000166356 26 6 0.000004881 0.000035232 -0.000056124 27 6 0.000001116 0.000013983 -0.000029317 28 6 -0.000092434 -0.000016967 -0.000004788 29 6 0.000007709 -0.000033940 0.000091714 30 6 0.000013414 0.000006875 -0.000028909 31 6 0.000090179 0.000041525 -0.000047703 32 1 0.000000517 -0.000019998 0.000020226 33 1 0.000027356 -0.000052788 0.000021209 34 1 -0.000083221 -0.000072081 0.000048646 35 1 -0.000002060 0.000009333 0.000027792 36 1 -0.000003707 -0.000004678 -0.000004492 37 1 0.000001786 -0.000004636 -0.000008135 38 1 -0.000081408 -0.000128316 -0.000055830 39 1 0.000007825 -0.000006538 0.000015567 40 1 0.000002637 0.000001401 -0.000005348 41 1 -0.000006354 -0.000000004 0.000006304 42 1 -0.000026562 -0.000016956 0.000016962 43 1 0.000013761 -0.000001733 -0.000010675 44 1 0.000000007 0.000021917 -0.000018634 45 1 -0.000010111 -0.000013410 0.000025457 46 1 -0.000021791 -0.000010241 0.000012644 47 1 0.000017173 0.000005697 -0.000009278 48 1 0.000012487 0.000006701 -0.000010064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305697 RMS 0.000057717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000364498 RMS 0.000060971 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.67D-06 DEPred=-6.65D-06 R= 2.52D-01 Trust test= 2.52D-01 RLast= 3.38D-02 DXMaxT set to 1.94D-01 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00305 0.00384 0.00651 0.00726 0.00751 Eigenvalues --- 0.01040 0.01190 0.01274 0.01480 0.01688 Eigenvalues --- 0.01694 0.01697 0.01772 0.01800 0.01828 Eigenvalues --- 0.01984 0.02057 0.02062 0.02124 0.02131 Eigenvalues --- 0.02165 0.02168 0.02170 0.02179 0.02191 Eigenvalues --- 0.02198 0.02202 0.02220 0.02224 0.02240 Eigenvalues --- 0.02248 0.02261 0.02328 0.02399 0.02488 Eigenvalues --- 0.02518 0.02564 0.02609 0.03926 0.04806 Eigenvalues --- 0.04989 0.05450 0.05477 0.05638 0.05696 Eigenvalues --- 0.05951 0.06384 0.07418 0.09152 0.12650 Eigenvalues --- 0.14419 0.15590 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16039 0.16773 Eigenvalues --- 0.17087 0.18309 0.19949 0.21909 0.21975 Eigenvalues --- 0.22344 0.22619 0.22731 0.23401 0.23650 Eigenvalues --- 0.24045 0.24094 0.24659 0.24738 0.24859 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25264 Eigenvalues --- 0.26501 0.27553 0.28413 0.29234 0.29431 Eigenvalues --- 0.29751 0.32169 0.32979 0.33809 0.34238 Eigenvalues --- 0.34441 0.34458 0.34497 0.34782 0.35264 Eigenvalues --- 0.35308 0.35346 0.35356 0.35426 0.35439 Eigenvalues --- 0.35543 0.35773 0.35873 0.35883 0.35996 Eigenvalues --- 0.36658 0.39457 0.40884 0.41505 0.42237 Eigenvalues --- 0.42798 0.43142 0.44001 0.44862 0.45366 Eigenvalues --- 0.46292 0.46622 0.47117 0.47386 0.47540 Eigenvalues --- 0.47672 0.47893 0.47979 0.48978 0.51919 Eigenvalues --- 0.52560 0.52966 0.54904 0.56060 0.58955 Eigenvalues --- 0.61063 0.65078 1.25879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-9.47808176D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.23425 0.14337 0.11572 0.22300 0.28366 Iteration 1 RMS(Cart)= 0.00552174 RMS(Int)= 0.00000914 Iteration 2 RMS(Cart)= 0.00002005 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00001 0.00104 -0.00106 -0.00002 3.30868 R2 3.23872 0.00006 0.00079 -0.00071 0.00008 3.23880 R3 2.56094 0.00003 0.00084 -0.00081 0.00003 2.56097 R4 2.53437 -0.00006 -0.00128 0.00122 -0.00005 2.53432 R5 2.65928 0.00005 -0.00105 0.00104 -0.00002 2.65926 R6 1.84520 -0.00011 -0.00008 0.00005 -0.00003 1.84517 R7 2.55187 0.00008 0.00012 -0.00012 -0.00000 2.55187 R8 2.72857 -0.00017 -0.00082 0.00077 -0.00005 2.72852 R9 2.53604 -0.00006 0.00071 -0.00070 0.00001 2.53604 R10 2.44933 -0.00006 -0.00088 0.00083 -0.00005 2.44928 R11 2.59877 -0.00003 -0.00019 0.00011 -0.00008 2.59869 R12 2.50168 -0.00005 0.00006 -0.00005 0.00001 2.50169 R13 2.49887 0.00001 -0.00094 0.00088 -0.00006 2.49881 R14 2.55700 0.00003 -0.00027 0.00022 -0.00005 2.55695 R15 2.19799 -0.00007 -0.00016 0.00013 -0.00003 2.19796 R16 2.94201 -0.00002 0.00082 -0.00092 -0.00010 2.94192 R17 2.92854 -0.00015 -0.00023 0.00014 -0.00009 2.92846 R18 2.89470 -0.00014 -0.00001 -0.00017 -0.00018 2.89452 R19 2.89047 0.00005 0.00021 -0.00024 -0.00003 2.89044 R20 2.83869 0.00004 -0.00015 0.00016 0.00001 2.83870 R21 2.06973 0.00002 0.00030 -0.00024 0.00007 2.06979 R22 2.06478 0.00002 0.00010 -0.00009 0.00001 2.06479 R23 2.05776 0.00010 0.00009 -0.00001 0.00007 2.05783 R24 2.63592 -0.00017 -0.00045 0.00035 -0.00010 2.63582 R25 2.63772 -0.00005 0.00010 -0.00018 -0.00009 2.63764 R26 2.06151 -0.00002 -0.00008 0.00005 -0.00003 2.06148 R27 2.06596 0.00001 -0.00001 0.00004 0.00003 2.06599 R28 2.06575 0.00000 -0.00001 0.00002 0.00001 2.06576 R29 2.61841 -0.00003 -0.00023 0.00022 -0.00001 2.61840 R30 2.62983 0.00002 -0.00030 0.00033 0.00002 2.62985 R31 2.04929 -0.00001 0.00008 -0.00007 0.00001 2.04929 R32 2.59495 -0.00002 -0.00018 0.00018 0.00001 2.59496 R33 2.77369 0.00001 0.00005 -0.00006 -0.00001 2.77367 R34 2.62459 0.00003 0.00028 -0.00027 0.00000 2.62459 R35 2.04808 -0.00001 0.00000 -0.00002 -0.00002 2.04806 R36 2.62293 0.00001 0.00024 -0.00025 -0.00002 2.62291 R37 2.04953 -0.00000 0.00006 -0.00008 -0.00002 2.04952 R38 2.04237 0.00003 0.00011 -0.00009 0.00002 2.04239 R39 2.04293 0.00000 0.00000 -0.00002 -0.00002 2.04291 R40 2.65114 -0.00004 -0.00041 0.00035 -0.00007 2.65107 R41 2.65142 -0.00001 0.00013 -0.00022 -0.00009 2.65133 R42 2.04286 0.00003 0.00003 -0.00002 0.00001 2.04287 R43 2.61891 -0.00003 -0.00015 0.00015 0.00000 2.61891 R44 2.05144 0.00003 0.00022 -0.00018 0.00004 2.05148 R45 2.61997 0.00000 -0.00021 0.00024 0.00004 2.62001 R46 2.05022 0.00001 0.00008 -0.00005 0.00003 2.05025 R47 2.65094 -0.00001 -0.00007 0.00001 -0.00006 2.65088 R48 2.05090 0.00001 0.00011 -0.00010 0.00000 2.05091 R49 2.64946 -0.00003 -0.00011 0.00005 -0.00005 2.64941 R50 2.05104 0.00001 0.00015 -0.00015 0.00000 2.05105 R51 2.70095 0.00004 0.00016 -0.00009 0.00007 2.70103 A1 1.56033 0.00002 -0.00040 0.00037 -0.00003 1.56030 A2 1.86149 -0.00002 0.00100 -0.00104 -0.00004 1.86145 A3 2.09045 -0.00023 -0.00047 0.00033 -0.00014 2.09031 A4 1.91171 0.00007 -0.00030 0.00031 0.00000 1.91171 A5 2.26829 0.00016 0.00078 -0.00063 0.00014 2.26844 A6 1.95686 0.00007 0.00073 -0.00067 0.00006 1.95692 A7 1.78947 0.00006 0.00031 -0.00029 0.00002 1.78950 A8 1.78886 0.00021 0.00084 -0.00074 0.00009 1.78896 A9 1.87880 0.00003 0.00074 -0.00068 0.00006 1.87886 A10 1.90024 0.00002 0.00012 -0.00006 0.00006 1.90030 A11 1.93665 0.00003 0.00015 -0.00004 0.00011 1.93676 A12 1.92254 -0.00001 -0.00014 0.00022 0.00008 1.92262 A13 1.90724 0.00003 -0.00109 0.00096 -0.00012 1.90712 A14 1.91806 -0.00010 0.00022 -0.00040 -0.00018 1.91788 A15 1.93921 0.00002 -0.00026 0.00012 -0.00014 1.93907 A16 1.94438 -0.00004 -0.00029 0.00030 0.00001 1.94439 A17 1.85753 0.00001 -0.00035 0.00040 0.00005 1.85758 A18 1.92498 0.00002 -0.00006 0.00008 0.00002 1.92500 A19 1.91059 -0.00001 0.00086 -0.00084 0.00002 1.91061 A20 1.88495 -0.00001 0.00013 -0.00009 0.00004 1.88500 A21 1.91855 -0.00016 0.00011 -0.00014 -0.00002 1.91853 A22 1.90264 -0.00001 0.00005 -0.00013 -0.00008 1.90255 A23 1.88349 0.00015 0.00069 -0.00044 0.00025 1.88373 A24 1.89609 0.00003 -0.00095 0.00079 -0.00016 1.89593 A25 1.95516 -0.00001 -0.00005 0.00001 -0.00004 1.95512 A26 1.90735 -0.00001 0.00016 -0.00011 0.00006 1.90740 A27 2.14479 -0.00036 0.00038 -0.00067 -0.00029 2.14450 A28 2.10419 0.00027 -0.00039 0.00059 0.00020 2.10440 A29 2.03418 0.00009 0.00002 0.00007 0.00009 2.03427 A30 1.91949 -0.00004 -0.00139 0.00122 -0.00017 1.91932 A31 1.92868 0.00001 0.00019 -0.00020 -0.00001 1.92867 A32 1.92368 0.00002 0.00023 -0.00017 0.00006 1.92374 A33 1.89945 0.00001 0.00047 -0.00043 0.00004 1.89949 A34 1.89707 0.00001 0.00029 -0.00026 0.00003 1.89710 A35 1.89487 -0.00001 0.00023 -0.00018 0.00005 1.89492 A36 1.98382 -0.00004 -0.00021 0.00021 0.00000 1.98382 A37 2.12145 0.00006 0.00054 -0.00047 0.00008 2.12153 A38 2.17780 -0.00002 -0.00036 0.00027 -0.00009 2.17771 A39 2.08205 -0.00019 -0.00014 -0.00003 -0.00017 2.08188 A40 2.04522 0.00018 0.00008 0.00011 0.00019 2.04541 A41 2.15588 0.00000 0.00006 -0.00008 -0.00002 2.15586 A42 2.13200 -0.00006 -0.00012 0.00006 -0.00007 2.13193 A43 2.05482 0.00001 -0.00140 0.00135 -0.00005 2.05477 A44 2.09634 0.00005 0.00153 -0.00141 0.00012 2.09646 A45 2.00165 -0.00001 -0.00031 0.00028 -0.00003 2.00162 A46 2.07277 -0.00001 -0.00042 0.00034 -0.00008 2.07268 A47 2.20864 0.00002 0.00073 -0.00062 0.00012 2.20876 A48 2.04913 -0.00002 0.00032 -0.00032 0.00000 2.04913 A49 2.11210 0.00001 0.00018 -0.00016 0.00001 2.11212 A50 2.12195 0.00001 -0.00050 0.00048 -0.00002 2.12193 A51 2.06745 0.00000 0.00041 -0.00038 0.00003 2.06748 A52 2.12323 0.00001 0.00046 -0.00044 0.00002 2.12324 A53 2.09251 -0.00001 -0.00087 0.00082 -0.00005 2.09246 A54 1.92850 -0.00017 -0.00028 0.00023 -0.00005 1.92845 A55 2.14042 0.00009 -0.00015 0.00023 0.00008 2.14050 A56 2.21425 0.00007 0.00043 -0.00046 -0.00003 2.21422 A57 1.92209 -0.00003 0.00019 -0.00019 -0.00000 1.92209 A58 2.11026 0.00003 0.00057 -0.00054 0.00003 2.11029 A59 2.25075 -0.00000 -0.00076 0.00073 -0.00003 2.25072 A60 2.06932 0.00000 0.00032 -0.00032 -0.00000 2.06932 A61 2.08614 0.00001 0.00037 -0.00033 0.00003 2.08617 A62 2.12772 -0.00002 -0.00068 0.00065 -0.00003 2.12769 A63 2.12609 0.00001 0.00028 -0.00017 0.00011 2.12620 A64 2.08072 -0.00001 -0.00049 0.00041 -0.00008 2.08065 A65 2.07637 -0.00000 0.00021 -0.00024 -0.00003 2.07634 A66 2.00597 -0.00017 -0.00056 0.00050 -0.00007 2.00591 A67 2.12182 0.00009 0.00032 -0.00026 0.00006 2.12188 A68 2.15536 0.00009 0.00024 -0.00023 0.00001 2.15537 A69 2.10795 0.00000 -0.00008 0.00010 0.00002 2.10797 A70 2.09855 -0.00001 -0.00037 0.00032 -0.00005 2.09850 A71 2.07660 0.00001 0.00044 -0.00041 0.00003 2.07663 A72 2.10719 -0.00002 -0.00049 0.00046 -0.00003 2.10715 A73 2.07173 -0.00002 -0.00086 0.00076 -0.00010 2.07163 A74 2.10427 0.00003 0.00135 -0.00122 0.00013 2.10440 A75 2.09007 0.00003 0.00031 -0.00024 0.00007 2.09014 A76 2.10308 0.00000 0.00048 -0.00043 0.00006 2.10313 A77 2.09002 -0.00003 -0.00079 0.00066 -0.00013 2.08989 A78 2.09063 0.00003 0.00064 -0.00052 0.00011 2.09074 A79 2.10283 -0.00000 0.00020 -0.00019 0.00001 2.10284 A80 2.08973 -0.00003 -0.00083 0.00071 -0.00012 2.08961 A81 2.09414 -0.00004 -0.00058 0.00044 -0.00014 2.09399 A82 2.09322 0.00002 0.00009 -0.00003 0.00006 2.09328 A83 2.09583 0.00002 0.00049 -0.00041 0.00008 2.09591 A84 3.14081 -0.00001 -0.00022 0.00014 -0.00007 3.14074 A85 3.14078 0.00001 0.00002 0.00005 0.00007 3.14084 D1 0.00508 0.00001 0.00005 -0.00012 -0.00008 0.00500 D2 -3.12083 0.00000 0.00112 -0.00078 0.00034 -3.12049 D3 -0.00491 0.00000 0.00027 -0.00011 0.00016 -0.00476 D4 3.12453 0.00000 0.00016 -0.00015 0.00001 3.12454 D5 -2.84007 -0.00005 0.00208 -0.00298 -0.00090 -2.84097 D6 -0.75619 -0.00004 0.00241 -0.00315 -0.00074 -0.75693 D7 1.35694 -0.00013 0.00286 -0.00371 -0.00085 1.35608 D8 3.00252 0.00003 0.00009 -0.00019 -0.00009 3.00243 D9 0.01515 0.00001 -0.00002 -0.00014 -0.00016 0.01499 D10 -1.01816 0.00001 -0.00262 0.00277 0.00014 -1.01802 D11 1.05838 -0.00005 -0.00369 0.00357 -0.00012 1.05826 D12 3.12811 0.00002 -0.00308 0.00312 0.00005 3.12815 D13 1.93341 0.00001 -0.00263 0.00283 0.00020 1.93361 D14 -2.27324 -0.00005 -0.00370 0.00364 -0.00006 -2.27330 D15 -0.20351 0.00002 -0.00309 0.00319 0.00010 -0.20341 D16 -0.02272 0.00000 0.00008 0.00015 0.00023 -0.02248 D17 3.12535 -0.00002 -0.00109 0.00097 -0.00012 3.12522 D18 -2.98946 0.00003 0.00012 0.00007 0.00019 -2.98926 D19 0.15861 0.00001 -0.00105 0.00089 -0.00016 0.15844 D20 -0.00369 -0.00001 -0.00035 0.00032 -0.00003 -0.00372 D21 3.12163 -0.00001 -0.00145 0.00100 -0.00046 3.12117 D22 -0.00025 0.00002 0.00057 -0.00042 0.00016 -0.00009 D23 -3.12607 0.00000 0.00051 -0.00050 0.00001 -3.12606 D24 -0.00320 -0.00001 -0.00005 0.00010 0.00004 -0.00315 D25 3.13072 -0.00000 -0.00018 0.00018 0.00000 3.13072 D26 0.01915 -0.00000 -0.00010 -0.00009 -0.00019 0.01896 D27 -3.12926 0.00002 0.00113 -0.00095 0.00018 -3.12907 D28 -0.00982 0.00001 0.00009 -0.00000 0.00009 -0.00973 D29 3.13962 0.00000 0.00022 -0.00009 0.00013 3.13975 D30 -0.91624 -0.00001 0.00167 -0.00276 -0.00109 -0.91734 D31 1.23768 0.00000 0.00119 -0.00235 -0.00116 1.23652 D32 -2.99489 -0.00002 0.00098 -0.00205 -0.00107 -2.99596 D33 -2.98586 -0.00005 0.00116 -0.00240 -0.00125 -2.98711 D34 -0.83193 -0.00003 0.00068 -0.00200 -0.00132 -0.83325 D35 1.21868 -0.00005 0.00047 -0.00170 -0.00123 1.21745 D36 1.18854 0.00006 0.00166 -0.00266 -0.00100 1.18754 D37 -2.94072 0.00008 0.00119 -0.00225 -0.00106 -2.94178 D38 -0.89011 0.00006 0.00098 -0.00195 -0.00097 -0.89108 D39 1.24895 -0.00016 -0.00585 -0.00093 -0.00679 1.24216 D40 -0.83160 -0.00007 -0.00540 -0.00117 -0.00658 -0.83818 D41 -2.94033 -0.00008 -0.00494 -0.00158 -0.00652 -2.94685 D42 -2.97782 -0.00012 -0.00496 -0.00167 -0.00663 -2.98445 D43 1.22482 -0.00003 -0.00451 -0.00191 -0.00642 1.21840 D44 -0.88391 -0.00004 -0.00404 -0.00231 -0.00636 -0.89027 D45 -0.87553 -0.00015 -0.00626 -0.00059 -0.00685 -0.88238 D46 -2.95608 -0.00006 -0.00580 -0.00083 -0.00664 -2.96271 D47 1.21838 -0.00007 -0.00534 -0.00124 -0.00658 1.21180 D48 -3.04841 0.00012 0.00124 0.00278 0.00402 -3.04439 D49 0.08576 0.00009 0.00220 0.00169 0.00390 0.08966 D50 1.16571 0.00004 0.00091 0.00303 0.00395 1.16966 D51 -1.98331 0.00001 0.00188 0.00195 0.00383 -1.97948 D52 -0.94581 0.00009 0.00164 0.00241 0.00404 -0.94177 D53 2.18836 0.00007 0.00260 0.00132 0.00392 2.19228 D54 1.11625 -0.00001 0.00115 -0.00099 0.00016 1.11641 D55 -0.98118 -0.00001 0.00134 -0.00112 0.00022 -0.98096 D56 -3.07562 -0.00001 0.00078 -0.00065 0.00013 -3.07549 D57 -1.04874 0.00001 0.00175 -0.00152 0.00023 -1.04850 D58 3.13702 0.00001 0.00194 -0.00164 0.00029 3.13731 D59 1.04258 0.00000 0.00137 -0.00117 0.00020 1.04278 D60 -3.12037 0.00001 0.00110 -0.00094 0.00015 -3.12022 D61 1.06538 0.00001 0.00128 -0.00107 0.00021 1.06560 D62 -1.02906 0.00000 0.00072 -0.00060 0.00012 -1.02893 D63 1.88853 -0.00002 0.00133 -0.00160 -0.00027 1.88826 D64 -1.23557 -0.00002 0.00252 -0.00233 0.00019 -1.23539 D65 -2.23265 -0.00000 0.00075 -0.00117 -0.00043 -2.23308 D66 0.92643 -0.00000 0.00194 -0.00191 0.00003 0.92646 D67 -0.14542 -0.00000 0.00184 -0.00220 -0.00037 -0.14579 D68 3.01367 -0.00000 0.00303 -0.00294 0.00009 3.01376 D69 -0.00389 0.00005 0.00095 -0.00059 0.00035 -0.00353 D70 3.12948 -0.00000 0.00106 -0.00107 -0.00001 3.12947 D71 -3.13833 0.00007 0.00002 0.00045 0.00047 -3.13786 D72 -0.00496 0.00002 0.00014 -0.00003 0.00011 -0.00486 D73 -3.13174 -0.00000 -0.00130 0.00124 -0.00006 -3.13180 D74 0.01677 0.00001 -0.00147 0.00156 0.00009 0.01686 D75 0.00288 -0.00003 -0.00040 0.00022 -0.00018 0.00271 D76 -3.13179 -0.00001 -0.00056 0.00054 -0.00003 -3.13182 D77 3.13663 -0.00005 0.00025 -0.00060 -0.00034 3.13629 D78 -0.00227 -0.00004 0.00027 -0.00053 -0.00027 -0.00254 D79 0.00310 0.00000 0.00014 -0.00012 0.00001 0.00312 D80 -3.13581 0.00001 0.00015 -0.00006 0.00009 -3.13571 D81 0.00086 0.00002 0.00037 -0.00025 0.00013 0.00099 D82 -3.14134 0.00001 -0.00009 0.00014 0.00005 -3.14130 D83 3.13537 -0.00000 0.00053 -0.00056 -0.00003 3.13534 D84 -0.00683 -0.00001 0.00007 -0.00018 -0.00011 -0.00694 D85 0.00406 -0.00001 -0.00052 0.00031 -0.00021 0.00385 D86 -3.12413 -0.00001 -0.00042 0.00037 -0.00005 -3.12418 D87 3.12843 0.00000 -0.00047 0.00041 -0.00005 3.12838 D88 0.00024 0.00000 -0.00036 0.00047 0.00011 0.00035 D89 -2.95546 -0.00000 0.00077 -0.00089 -0.00011 -2.95557 D90 0.18872 0.00000 0.00138 -0.00145 -0.00007 0.18865 D91 0.20397 -0.00002 0.00071 -0.00099 -0.00028 0.20370 D92 -2.93503 -0.00001 0.00132 -0.00155 -0.00023 -2.93527 D93 -3.14147 0.00001 0.00006 -0.00001 0.00005 -3.14142 D94 0.00100 -0.00001 -0.00017 0.00010 -0.00007 0.00093 D95 -0.00258 -0.00000 0.00005 -0.00007 -0.00003 -0.00260 D96 3.13989 -0.00003 -0.00019 0.00004 -0.00015 3.13974 D97 3.13958 -0.00001 -0.00031 0.00019 -0.00012 3.13946 D98 -0.00290 0.00001 -0.00008 0.00008 0.00000 -0.00289 D99 -0.00142 -0.00001 0.00014 -0.00019 -0.00004 -0.00146 D100 3.13930 0.00001 0.00038 -0.00030 0.00008 3.13938 D101 -3.12974 0.00000 0.00069 -0.00064 0.00004 -3.12970 D102 0.02627 0.00000 0.00099 -0.00091 0.00009 0.02635 D103 0.00927 -0.00000 0.00008 -0.00008 0.00000 0.00927 D104 -3.11791 -0.00000 0.00039 -0.00034 0.00005 -3.11786 D105 3.13134 -0.00000 -0.00073 0.00068 -0.00005 3.13129 D106 -0.00702 -0.00000 -0.00085 0.00076 -0.00009 -0.00711 D107 -0.00774 0.00000 -0.00015 0.00013 -0.00002 -0.00775 D108 3.13708 0.00000 -0.00026 0.00022 -0.00005 3.13703 D109 -0.00448 0.00000 0.00010 -0.00008 0.00001 -0.00447 D110 -3.13917 -0.00000 0.00005 -0.00004 0.00001 -3.13916 D111 3.12287 0.00000 -0.00021 0.00018 -0.00003 3.12284 D112 -0.01182 -0.00000 -0.00026 0.00023 -0.00003 -0.01185 D113 0.00145 -0.00000 0.00003 -0.00002 0.00001 0.00146 D114 -3.13816 0.00000 0.00009 -0.00009 -0.00000 -3.13817 D115 3.13976 -0.00000 0.00015 -0.00010 0.00004 3.13980 D116 0.00014 0.00000 0.00020 -0.00018 0.00003 0.00017 D117 -0.00195 -0.00000 -0.00021 0.00019 -0.00002 -0.00197 D118 -3.14047 -0.00000 -0.00030 0.00029 -0.00001 -3.14048 D119 3.13279 0.00000 -0.00016 0.00014 -0.00002 3.13278 D120 -0.00572 -0.00000 -0.00025 0.00024 -0.00001 -0.00573 D121 0.00346 0.00000 0.00015 -0.00014 0.00001 0.00346 D122 -3.14121 0.00000 0.00023 -0.00024 -0.00000 -3.14122 D123 -3.14010 -0.00000 0.00009 -0.00007 0.00002 -3.14008 D124 -0.00159 0.00000 0.00018 -0.00017 0.00001 -0.00158 Item Value Threshold Converged? Maximum Force 0.000364 0.000002 NO RMS Force 0.000061 0.000001 NO Maximum Displacement 0.044283 0.000006 NO RMS Displacement 0.005525 0.000004 NO Predicted change in Energy=-4.346806D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749148 -1.668950 2.623366 2 9 0 -3.557600 -0.964975 1.769848 3 9 0 -6.961563 -0.891804 -1.449925 4 8 0 -0.770346 0.248622 -1.224001 5 7 0 -2.105430 1.983948 0.748361 6 7 0 1.547725 -1.081068 0.260351 7 7 0 -1.825699 2.689380 -0.368632 8 7 0 -3.690056 3.488817 0.620569 9 7 0 8.586042 0.988129 -1.726208 10 6 0 -1.492600 -0.227756 -0.114192 11 6 0 -0.878838 -1.598583 0.295369 12 6 0 -1.353895 0.788023 1.047893 13 6 0 -2.971309 -0.420313 -0.464175 14 6 0 -0.805465 -2.548569 -0.901160 15 6 0 0.481322 -1.428613 0.909869 16 6 0 -3.933140 -0.775033 0.481639 17 6 0 -3.421277 -0.234554 -1.772310 18 6 0 2.644927 -0.978857 1.083023 19 6 0 -5.276138 -0.939163 0.182800 20 6 0 -4.758693 -0.389524 -2.124460 21 6 0 -3.224861 2.462730 1.312851 22 6 0 2.398990 -1.259582 2.404524 23 6 0 -5.666951 -0.739233 -1.134876 24 6 0 3.929441 -0.573582 0.499834 25 6 0 -2.804317 3.580432 -0.398206 26 6 0 5.129337 -0.658893 1.221680 27 6 0 3.960620 -0.084052 -0.814650 28 6 0 6.328261 -0.257022 0.654480 29 6 0 5.154745 0.319054 -1.392413 30 6 0 6.346479 0.236353 -0.658554 31 6 0 7.581040 0.650614 -1.247796 32 1 0 -1.543782 -2.020764 1.056464 33 1 0 -0.298781 1.049250 1.159053 34 1 0 -1.725764 0.385252 1.988805 35 1 0 -0.127882 -2.146064 -1.655419 36 1 0 -1.794591 -2.678160 -1.348466 37 1 0 -0.435657 -3.527304 -0.584445 38 1 0 -0.966344 1.202384 -1.296967 39 1 0 -2.687796 0.032573 -2.525076 40 1 0 -5.990209 -1.210487 0.951617 41 1 0 -5.099488 -0.243428 -3.143667 42 1 0 -3.649995 2.041619 2.212867 43 1 0 3.081399 -1.236708 3.242671 44 1 0 -2.870422 4.322810 -1.181247 45 1 0 5.132280 -1.055183 2.232356 46 1 0 3.030739 -0.023970 -1.370365 47 1 0 7.254226 -0.327081 1.216213 48 1 0 5.173760 0.700105 -2.408513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446589 0.000000 3 F 8.755040 4.686071 0.000000 4 O 4.559406 4.266701 6.299427 0.000000 5 N 5.000793 3.442148 6.056769 2.946865 0.000000 6 N 2.562649 5.325073 8.681523 3.056932 4.793539 7 N 5.880215 4.574592 6.353832 2.793336 1.350391 8 N 7.093680 4.601592 5.846328 4.735611 2.189064 9 N 9.348571 12.786910 15.663286 9.398994 11.019198 10 C 3.820563 2.890904 5.668748 1.407218 2.451773 11 C 2.841630 3.122709 6.367505 2.394247 3.813693 12 C 3.597447 2.906981 6.364500 2.406862 1.443870 13 C 4.993377 2.373026 4.137165 2.422612 2.828509 14 C 3.951308 4.149253 6.398715 2.815978 4.995452 15 C 1.750876 4.155407 7.826450 2.988844 4.285200 16 C 5.225887 1.355208 3.593873 3.736354 3.320187 17 C 6.226709 3.619252 3.615182 2.749824 3.606520 18 C 2.538280 6.240454 9.935193 4.300367 5.608574 19 C 6.541638 2.339393 2.347060 4.867451 4.349463 20 C 7.383434 4.115751 2.357948 4.138233 4.574525 21 C 5.880560 3.474007 5.731385 4.166838 1.342017 22 C 1.713900 5.997547 10.129758 5.048324 5.792510 23 C 7.493670 3.596907 1.341102 4.996052 4.862790 24 C 3.977874 7.604071 11.068730 5.073029 6.559145 25 C 7.022324 5.092016 6.195943 3.989980 2.086102 26 C 4.708608 8.709595 12.384732 6.450674 7.716896 27 C 4.964415 7.998705 10.970420 4.760281 6.596710 28 C 6.082479 9.973740 13.470371 7.360339 8.726849 29 C 6.283942 9.357007 12.176798 5.927903 7.750156 30 C 6.762491 10.267965 13.379200 7.139263 8.744613 31 C 8.187858 11.652708 14.625567 8.361089 9.979484 32 H 2.799371 2.383080 6.075269 3.308903 4.055625 33 H 3.260519 3.879443 7.413982 2.557797 2.075165 34 H 3.278354 2.286193 6.392913 3.354641 2.058805 35 H 4.393725 4.989028 6.950870 2.516625 5.171639 36 H 4.823336 3.970779 5.467994 3.103324 5.121382 37 H 3.891952 4.674907 7.091006 3.844302 5.910872 38 H 5.153299 4.562610 6.352297 0.976423 2.468142 39 H 6.419830 4.494222 4.502833 2.327249 3.855179 40 H 6.958726 2.578249 2.610075 5.840315 5.033611 41 H 8.336505 5.200065 2.599323 4.761165 5.391981 42 H 5.769687 3.040462 5.743475 4.829004 2.129269 43 H 2.451483 6.805832 11.090559 6.082212 6.595256 44 H 7.967280 6.094411 6.633387 4.583792 3.127118 45 H 4.443134 8.702647 12.643058 6.963283 7.988930 46 H 4.884824 7.358848 10.030233 3.813657 5.907704 47 H 6.789458 10.844769 14.474663 8.407130 9.652093 48 H 7.106998 9.821805 12.276772 6.077771 8.037457 6 7 8 9 10 6 N 0.000000 7 N 5.098224 0.000000 8 N 6.960456 2.256866 0.000000 9 N 7.600389 10.636805 12.746113 0.000000 10 C 3.179937 2.947096 4.379680 10.278911 0.000000 11 C 2.481382 4.441179 5.821541 10.018075 1.556795 12 C 3.540215 2.417499 3.596463 10.321726 1.549673 13 C 4.624198 3.315380 4.120020 11.711055 1.531714 14 C 3.006688 5.362889 6.861964 10.069228 2.545122 15 C 1.296101 4.890274 6.454859 8.858671 2.527276 16 C 5.493860 4.143239 4.273032 12.834066 2.571140 17 C 5.435005 3.614634 4.434141 12.069498 2.543462 18 C 1.375169 5.962362 7.765693 6.859859 4.372255 19 C 6.825779 5.037453 4.723802 14.125112 3.861277 20 C 6.777645 4.600548 4.870185 13.421569 3.838582 21 C 6.036873 2.199184 1.322314 12.284452 3.503697 22 C 2.313871 6.413478 7.925041 7.771407 4.749008 23 C 7.356294 5.205549 4.986592 14.369456 4.327657 24 C 2.446929 6.672540 8.635647 5.392415 5.467646 25 C 6.411205 1.323836 1.353081 11.756867 4.037767 26 C 3.732335 7.881151 9.764554 4.832343 6.769083 27 C 2.823426 6.432133 8.564933 4.834774 5.499900 28 C 4.867023 8.730126 10.695753 3.509367 7.858599 29 C 4.207442 7.442659 9.608850 3.511820 6.791174 30 C 5.060437 8.537323 10.627639 2.592431 7.871651 31 C 6.455549 9.665207 11.772161 1.163110 9.186268 32 H 3.327798 4.929080 5.928910 10.927490 2.141946 33 H 2.958970 2.712070 4.212149 9.341764 2.162660 34 H 3.981629 3.297954 3.919519 10.977164 2.202893 35 H 2.758995 5.283931 7.044224 9.260705 2.813849 36 H 4.038573 5.456330 6.745479 11.015531 2.760274 37 H 3.260607 6.373849 7.827459 10.153020 3.496467 38 H 3.736300 1.952295 4.040213 9.564426 1.929042 39 H 5.190225 3.528752 4.779668 11.342430 2.703447 40 H 7.570670 5.856208 5.242495 14.982382 4.725484 41 H 7.514946 5.198065 5.485036 13.813748 4.710372 42 H 6.370226 3.226730 2.152069 12.897548 3.901232 43 H 3.357173 7.248123 8.663637 7.742141 5.762636 44 H 7.127420 2.102351 2.147995 11.944356 4.872848 45 H 4.091272 8.318675 10.053825 5.636829 7.076719 46 H 2.444590 5.652498 7.840445 5.657947 4.698946 47 H 5.834923 9.698237 11.605739 3.487313 8.847984 48 H 4.841854 7.557166 9.773407 3.491728 7.110921 11 12 13 14 15 11 C 0.000000 12 C 2.547127 0.000000 13 C 2.518663 2.522391 0.000000 14 C 1.529555 3.902874 3.067786 0.000000 15 C 1.502177 2.881066 3.850367 2.487960 0.000000 16 C 3.168862 3.068597 1.394815 3.852261 4.483081 17 C 3.549629 3.643251 1.395777 3.599449 4.883660 18 C 3.663521 4.371919 5.852171 4.278573 2.216631 19 C 4.447893 4.372133 2.449493 4.873610 5.823790 20 C 4.729764 4.800322 2.439720 4.667542 6.143665 21 C 4.799308 2.524948 3.396181 5.989027 5.388946 22 C 3.912495 4.485229 6.146050 4.780959 2.437216 23 C 5.070513 5.069462 2.796075 5.192530 6.515940 24 C 4.920567 5.483427 6.969444 5.318147 3.576134 25 C 5.568726 3.463016 4.004773 6.466299 6.131641 26 C 6.151361 6.645003 8.277650 6.580213 4.721625 27 C 5.190983 5.698566 6.948924 5.366274 4.109420 28 C 7.339688 7.762887 9.368034 7.652532 5.968631 29 C 6.552104 6.966880 8.212250 6.632397 5.495064 30 C 7.515462 7.906457 9.342921 7.678864 6.295406 31 C 8.888744 9.226165 10.635460 8.982671 7.706147 32 H 1.095287 2.815211 2.628997 2.157773 2.114988 33 H 2.844896 1.092640 3.454981 4.176782 2.609685 34 H 2.742373 1.088956 2.866606 4.219734 3.053758 35 H 2.160844 4.173712 3.533038 1.090888 2.732502 36 H 2.169397 4.236883 2.695276 1.093273 3.441108 37 H 2.165744 4.704225 4.012155 1.093155 2.734653 38 H 3.223136 2.412522 2.710456 3.775208 3.726662 39 H 3.726648 3.887943 2.129036 3.583652 4.896653 40 H 5.167919 5.049626 3.426747 5.666111 6.475340 41 H 5.610462 5.715114 3.426384 5.364806 6.998660 42 H 4.960562 2.863694 3.699767 6.233645 5.550503 43 H 4.949851 5.346814 7.144403 5.830954 3.498456 44 H 6.419477 4.445631 4.798081 7.180413 6.977522 45 H 6.338828 6.846227 8.564023 6.877932 4.849725 46 H 4.531983 5.072703 6.082997 4.616299 3.697569 47 H 8.283201 8.681678 10.363106 8.624205 6.868731 48 H 7.016330 7.386796 8.448547 6.969729 6.128791 16 17 18 19 20 16 C 0.000000 17 C 2.373691 0.000000 18 C 6.608644 6.745795 0.000000 19 C 1.385600 2.785577 7.972155 0.000000 20 C 2.760781 1.391657 8.090047 2.427612 0.000000 21 C 3.416969 4.102699 6.808213 4.130088 4.722616 22 C 6.635371 7.236860 1.373192 7.996644 8.514760 23 C 2.370760 2.388321 8.606034 1.388876 1.387986 24 C 7.865182 7.701339 1.467764 9.218288 9.077691 25 C 4.584588 4.101576 7.257784 5.184034 4.749747 26 C 9.093384 9.069566 2.508763 10.460962 10.442335 27 C 8.029275 7.445278 2.476467 9.329727 8.822434 28 C 10.275921 10.047054 3.777783 11.633996 11.430688 29 C 9.343380 8.602264 3.756533 10.623922 9.965653 30 C 10.391992 9.842320 4.267471 11.712170 11.218978 31 C 11.730292 11.050321 5.696762 13.033841 12.414485 32 H 2.755231 3.836339 4.316429 3.982918 4.807794 33 H 4.122555 4.471132 3.575531 5.448021 5.722093 34 H 2.913815 4.171920 4.667352 4.197724 5.168935 35 H 4.574575 3.809722 4.068158 5.598232 4.974922 36 H 3.397730 2.965967 5.339391 4.182111 3.824386 37 H 4.576452 4.600777 4.331862 5.542327 5.559312 38 H 3.984407 2.883996 4.843909 5.034904 4.195334 39 H 3.353124 1.084438 6.517615 3.869932 2.151110 40 H 2.154538 3.869320 8.639242 1.083787 3.413628 41 H 3.845233 2.167277 8.853345 3.403033 1.084558 42 H 3.318259 4.595097 7.072897 3.956080 5.094318 43 H 7.552496 8.272795 2.218349 8.905042 9.538913 44 H 5.466494 4.628430 7.978325 5.944447 5.163459 45 H 9.237171 9.480196 2.741116 10.608925 10.828495 46 H 7.244972 6.467953 2.660784 8.500241 7.834383 47 H 11.220402 11.086307 4.657058 12.587796 12.468931 48 H 9.667711 8.669083 4.626525 10.890476 9.996080 21 22 23 24 25 21 C 0.000000 22 C 6.831916 0.000000 23 C 4.712508 8.823691 0.000000 24 C 7.814360 2.537857 9.736039 0.000000 25 C 2.086583 7.639074 5.234201 7.962776 0.000000 26 C 8.918827 3.035579 11.050775 1.402886 9.139955 27 C 7.914765 3.766118 9.655150 1.403026 7.704949 28 C 9.954529 4.416667 12.137522 2.424554 9.961836 29 C 9.062649 4.950052 10.876369 2.424617 8.658620 30 C 10.022662 5.215643 12.062386 2.799988 9.746164 31 C 11.252030 6.621324 13.321174 4.229307 10.824106 32 H 4.795152 4.235813 4.841985 5.688615 5.922703 33 H 3.253233 3.762961 6.105574 4.576681 3.887113 34 H 2.649552 4.460034 5.153136 5.926022 4.131619 35 H 6.296260 4.863546 5.738591 4.855891 6.444894 36 H 5.962972 5.803743 4.335923 6.372598 6.410345 37 H 6.874583 4.702311 5.953381 5.380912 7.494341 38 H 3.674305 5.575643 5.088404 5.509198 3.137041 39 H 4.574252 7.200418 3.376937 7.301050 4.138171 40 H 4.611959 8.514224 2.163337 9.950337 5.909724 41 H 5.540583 9.383079 2.145479 9.741953 5.237105 42 H 1.080788 6.893829 4.796731 8.198878 3.146557 43 H 7.561678 1.081062 9.795102 2.946534 8.432229 44 H 3.131460 8.472754 5.783338 8.546275 1.081039 45 H 9.113891 2.746323 11.316424 2.163422 9.560249 46 H 7.246783 4.021894 8.730227 2.146481 6.927098 47 H 10.844522 5.084777 13.139799 3.410009 10.910972 48 H 9.353729 5.891099 11.009762 3.410145 8.717072 26 27 28 29 30 26 C 0.000000 27 C 2.417226 0.000000 28 C 1.385870 2.791771 0.000000 29 C 2.791148 1.386448 2.428739 0.000000 30 C 2.412090 2.412333 1.402786 1.402006 0.000000 31 C 3.718060 3.719514 2.451920 2.453111 1.429321 32 H 6.812672 6.127835 8.077217 7.506131 8.384037 33 H 5.690882 4.829324 6.773376 6.064991 6.937145 34 H 6.976469 6.357245 8.189032 7.666708 8.496575 35 H 6.174765 4.655602 7.112376 5.835420 6.970437 36 H 7.656623 6.335362 8.709445 7.568256 8.674525 37 H 6.516059 5.588938 7.614477 6.833731 7.756802 38 H 6.853121 5.114931 7.690857 6.185234 7.403930 39 H 8.696199 6.865901 9.564660 7.929089 9.227327 40 H 11.136493 10.168950 12.358887 11.491039 12.525169 41 H 11.129138 9.356028 12.042406 10.417896 11.722463 42 H 9.238608 8.462020 10.357505 9.668956 10.556208 43 H 2.934676 4.308538 4.266219 5.310665 5.296244 44 H 9.725614 8.137441 10.438415 8.970951 10.095722 45 H 1.085597 3.405897 2.134743 3.876595 3.391122 46 H 3.394987 1.084946 3.876591 2.151640 3.401261 47 H 2.150648 3.877024 1.085295 3.410314 2.157826 48 H 3.876487 2.151048 3.410409 1.085367 2.157011 31 32 33 34 35 31 C 0.000000 32 H 9.783059 0.000000 33 H 8.248843 3.314444 0.000000 34 H 9.857109 2.586753 1.779230 0.000000 35 H 8.210666 3.061827 4.261513 4.716053 0.000000 36 H 9.949539 2.505747 4.734838 4.530631 1.776307 37 H 9.064351 2.488009 4.899323 4.857374 1.774693 38 H 8.565316 4.032463 2.549731 3.469974 3.470391 39 H 10.366407 4.283969 4.507087 4.628716 3.472164 40 H 13.873712 4.520869 6.127136 4.669865 6.483735 41 H 12.852603 5.782998 6.575043 6.174101 5.527365 42 H 11.834154 4.719783 3.650473 2.548807 6.701164 43 H 6.631217 5.175571 4.581777 5.226064 5.926019 44 H 11.078019 6.856256 4.775619 5.183033 7.042208 45 H 4.584499 6.847252 5.922587 7.011913 6.631299 46 H 4.601665 5.550038 4.316881 5.837448 3.815943 47 H 2.670962 8.960972 7.677596 9.041268 8.127145 48 H 2.672959 8.033341 6.542029 8.187733 6.064259 36 37 38 39 40 36 H 0.000000 37 H 1.775239 0.000000 38 H 3.968283 4.812407 0.000000 39 H 3.087118 4.637984 2.416631 0.000000 40 H 5.004763 6.211294 6.009767 4.953637 0.000000 41 H 4.480291 6.251781 4.752215 2.505012 4.301155 42 H 6.196929 7.012119 4.497247 5.235474 4.200422 43 H 6.850665 5.680082 6.552992 8.256003 9.356479 44 H 7.085122 8.240663 3.657316 4.499485 6.700713 45 H 7.964790 6.711756 7.399051 9.217915 11.197061 46 H 5.507179 4.990683 4.181628 5.834227 9.390257 47 H 9.694651 8.521626 8.731158 10.628754 13.276501 48 H 7.816284 7.256981 6.260088 7.890707 11.814188 41 42 43 44 45 41 H 0.000000 42 H 6.001243 0.000000 43 H 10.425872 7.557750 0.000000 44 H 5.447050 4.163120 9.268412 0.000000 45 H 11.586614 9.312298 2.293425 10.228329 0.000000 46 H 8.324263 7.857379 4.770052 7.331710 4.296449 47 H 13.100756 11.202950 4.727202 11.396394 2.462791 48 H 10.342646 10.050645 6.329700 8.907247 4.961898 46 47 48 46 H 0.000000 47 H 4.961865 0.000000 48 H 2.488891 4.303730 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2862553 0.0631810 0.0603883 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.5442191522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4898698274 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000374 0.000167 -0.000017 Rot= 1.000000 -0.000005 -0.000027 -0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3157 621. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377321 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006841 -0.000008156 -0.000027721 2 9 0.000015456 -0.000021328 0.000006119 3 9 0.000040151 0.000013109 0.000016655 4 8 -0.000003039 -0.000032148 0.000042155 5 7 -0.000017364 -0.000117142 0.000064991 6 7 -0.000025463 -0.000073071 0.000062504 7 7 -0.000131646 0.000067594 0.000010620 8 7 0.000180207 -0.000094654 -0.000045477 9 7 -0.000031166 -0.000012762 0.000014929 10 6 0.000000122 0.000027814 -0.000000830 11 6 0.000000045 0.000043406 -0.000051465 12 6 0.000031054 0.000005965 0.000013767 13 6 -0.000020395 0.000043300 0.000019014 14 6 -0.000009285 -0.000057978 -0.000039328 15 6 -0.000018064 0.000054269 0.000021564 16 6 -0.000017015 0.000014380 0.000013209 17 6 -0.000014042 0.000010270 -0.000018345 18 6 -0.000019965 0.000028521 0.000020452 19 6 0.000035561 0.000007626 0.000018308 20 6 0.000001827 -0.000012345 0.000014014 21 6 -0.000032493 -0.000082361 0.000114419 22 6 0.000045585 0.000005336 0.000000045 23 6 -0.000055587 -0.000017248 -0.000048889 24 6 0.000038808 -0.000027447 0.000018930 25 6 -0.000017476 0.000175382 -0.000155817 26 6 0.000021566 0.000020640 -0.000020211 27 6 0.000011338 0.000026960 -0.000066767 28 6 -0.000058272 -0.000022861 0.000025282 29 6 -0.000013149 -0.000021343 0.000045229 30 6 0.000009533 0.000010869 -0.000034326 31 6 0.000033436 0.000016863 -0.000018265 32 1 -0.000016952 -0.000017331 0.000028302 33 1 0.000005429 0.000004518 -0.000003521 34 1 -0.000012141 -0.000004272 -0.000012814 35 1 0.000001464 0.000006625 0.000013894 36 1 0.000016097 -0.000012836 0.000000437 37 1 -0.000000377 0.000000752 -0.000008937 38 1 0.000011071 0.000039801 -0.000050761 39 1 0.000017306 0.000013008 0.000014052 40 1 -0.000003948 -0.000000122 -0.000000308 41 1 -0.000005882 0.000001049 -0.000001840 42 1 -0.000007996 -0.000013824 0.000015696 43 1 0.000016366 -0.000003696 -0.000002801 44 1 0.000002518 0.000013759 -0.000018829 45 1 -0.000004862 -0.000005150 0.000015866 46 1 -0.000003232 -0.000000724 0.000007359 47 1 0.000010380 0.000000459 0.000002428 48 1 0.000001330 0.000006526 -0.000012988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180207 RMS 0.000040624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182021 RMS 0.000028836 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.13D-06 DEPred=-4.35D-06 R= 7.19D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 3.2651D-01 6.7206D-02 Trust test= 7.19D-01 RLast= 2.24D-02 DXMaxT set to 1.94D-01 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00355 0.00418 0.00669 0.00738 0.00987 Eigenvalues --- 0.01021 0.01190 0.01313 0.01493 0.01692 Eigenvalues --- 0.01694 0.01698 0.01783 0.01800 0.01840 Eigenvalues --- 0.01982 0.02055 0.02062 0.02124 0.02131 Eigenvalues --- 0.02165 0.02166 0.02170 0.02176 0.02191 Eigenvalues --- 0.02198 0.02202 0.02220 0.02223 0.02241 Eigenvalues --- 0.02248 0.02261 0.02350 0.02418 0.02495 Eigenvalues --- 0.02551 0.02578 0.02656 0.03984 0.04862 Eigenvalues --- 0.05057 0.05466 0.05522 0.05642 0.05696 Eigenvalues --- 0.05959 0.06395 0.07443 0.09064 0.12658 Eigenvalues --- 0.13476 0.15872 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16005 0.16023 0.16221 0.16826 Eigenvalues --- 0.17155 0.18749 0.19975 0.21625 0.22162 Eigenvalues --- 0.22476 0.22669 0.23253 0.23561 0.23697 Eigenvalues --- 0.24013 0.24507 0.24550 0.24824 0.24976 Eigenvalues --- 0.24997 0.24999 0.25000 0.25095 0.26115 Eigenvalues --- 0.27525 0.27870 0.28829 0.29231 0.29393 Eigenvalues --- 0.30072 0.32147 0.32892 0.33399 0.34313 Eigenvalues --- 0.34447 0.34475 0.34497 0.34759 0.35245 Eigenvalues --- 0.35328 0.35346 0.35363 0.35408 0.35445 Eigenvalues --- 0.35546 0.35767 0.35874 0.35885 0.35978 Eigenvalues --- 0.36366 0.39161 0.40945 0.41524 0.42204 Eigenvalues --- 0.42752 0.42954 0.43926 0.45135 0.45612 Eigenvalues --- 0.46393 0.46674 0.47096 0.47371 0.47435 Eigenvalues --- 0.47627 0.47892 0.48079 0.49140 0.51723 Eigenvalues --- 0.52571 0.52990 0.55005 0.55986 0.60074 Eigenvalues --- 0.61761 0.65006 1.25722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.25223640D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67777 0.20645 0.13987 -0.02754 -0.01509 RFO-DIIS coefs: 0.01854 Iteration 1 RMS(Cart)= 0.00265141 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30868 -0.00000 0.00003 -0.00001 0.00002 3.30870 R2 3.23880 0.00004 -0.00003 0.00018 0.00015 3.23895 R3 2.56097 0.00001 0.00000 0.00006 0.00006 2.56104 R4 2.53432 -0.00004 -0.00000 -0.00012 -0.00012 2.53419 R5 2.65926 0.00001 -0.00002 -0.00002 -0.00004 2.65922 R6 1.84517 0.00004 -0.00001 0.00003 0.00003 1.84520 R7 2.55187 0.00014 -0.00002 0.00017 0.00015 2.55202 R8 2.72852 -0.00002 -0.00002 -0.00007 -0.00009 2.72843 R9 2.53604 -0.00004 0.00002 -0.00003 -0.00001 2.53603 R10 2.44928 -0.00005 0.00000 -0.00011 -0.00011 2.44917 R11 2.59869 0.00001 0.00003 -0.00007 -0.00005 2.59864 R12 2.50169 -0.00002 -0.00000 -0.00001 -0.00001 2.50167 R13 2.49881 0.00006 -0.00001 -0.00001 -0.00002 2.49880 R14 2.55695 -0.00001 0.00002 -0.00008 -0.00005 2.55690 R15 2.19796 -0.00004 0.00001 -0.00005 -0.00004 2.19792 R16 2.94192 0.00003 0.00004 0.00001 0.00004 2.94196 R17 2.92846 -0.00005 -0.00000 -0.00015 -0.00015 2.92830 R18 2.89452 -0.00001 0.00010 -0.00021 -0.00010 2.89442 R19 2.89044 0.00007 0.00003 0.00009 0.00012 2.89056 R20 2.83870 0.00003 -0.00002 0.00008 0.00006 2.83876 R21 2.06979 0.00004 -0.00003 0.00015 0.00012 2.06991 R22 2.06479 0.00001 0.00000 0.00002 0.00002 2.06481 R23 2.05783 -0.00001 -0.00002 0.00005 0.00003 2.05785 R24 2.63582 -0.00001 0.00004 -0.00011 -0.00007 2.63575 R25 2.63764 0.00000 0.00004 -0.00009 -0.00004 2.63759 R26 2.06148 -0.00001 0.00002 -0.00005 -0.00003 2.06145 R27 2.06599 -0.00001 -0.00002 0.00002 -0.00001 2.06598 R28 2.06576 -0.00000 -0.00001 0.00001 0.00000 2.06577 R29 2.61840 -0.00002 -0.00000 -0.00003 -0.00003 2.61837 R30 2.62985 0.00001 -0.00002 0.00003 0.00001 2.62986 R31 2.04929 0.00001 -0.00000 0.00002 0.00002 2.04931 R32 2.59496 -0.00002 -0.00000 -0.00002 -0.00003 2.59493 R33 2.77367 0.00002 0.00000 0.00002 0.00002 2.77370 R34 2.62459 0.00003 0.00000 0.00005 0.00005 2.62464 R35 2.04806 0.00000 0.00001 -0.00001 -0.00001 2.04806 R36 2.62291 -0.00000 0.00001 -0.00001 -0.00000 2.62291 R37 2.04952 0.00000 0.00001 -0.00001 -0.00000 2.04952 R38 2.04239 0.00002 -0.00001 0.00006 0.00005 2.04244 R39 2.04291 0.00001 0.00001 -0.00000 0.00000 2.04291 R40 2.65107 -0.00001 0.00002 -0.00009 -0.00007 2.65100 R41 2.65133 0.00004 0.00004 -0.00003 0.00001 2.65134 R42 2.04287 0.00002 -0.00001 0.00005 0.00005 2.04291 R43 2.61891 -0.00004 -0.00000 -0.00005 -0.00005 2.61886 R44 2.05148 0.00002 -0.00001 0.00007 0.00006 2.05154 R45 2.62001 -0.00002 -0.00002 0.00001 -0.00001 2.61999 R46 2.05025 -0.00000 -0.00001 0.00003 0.00002 2.05027 R47 2.65088 0.00003 0.00003 -0.00003 -0.00000 2.65088 R48 2.05091 0.00001 -0.00000 0.00002 0.00002 2.05093 R49 2.64941 -0.00001 0.00002 -0.00006 -0.00004 2.64936 R50 2.05105 0.00001 0.00000 0.00003 0.00003 2.05107 R51 2.70103 0.00000 -0.00003 0.00008 0.00005 2.70108 A1 1.56030 0.00003 0.00000 0.00004 0.00004 1.56034 A2 1.86145 0.00009 -0.00002 0.00037 0.00035 1.86180 A3 2.09031 0.00008 -0.00003 0.00012 0.00010 2.09041 A4 1.91171 -0.00004 0.00002 -0.00010 -0.00008 1.91164 A5 2.26844 -0.00004 -0.00002 0.00002 -0.00000 2.26843 A6 1.95692 0.00005 -0.00002 0.00019 0.00017 1.95709 A7 1.78950 0.00012 -0.00006 0.00039 0.00032 1.78982 A8 1.78896 0.00018 -0.00007 0.00058 0.00051 1.78947 A9 1.87886 0.00000 -0.00001 0.00015 0.00015 1.87901 A10 1.90030 0.00002 -0.00009 0.00023 0.00014 1.90044 A11 1.93676 0.00000 -0.00003 0.00017 0.00014 1.93689 A12 1.92262 -0.00002 -0.00010 -0.00001 -0.00011 1.92251 A13 1.90712 0.00002 0.00015 -0.00023 -0.00009 1.90703 A14 1.91788 -0.00003 0.00008 -0.00030 -0.00022 1.91766 A15 1.93907 0.00004 0.00011 0.00004 0.00016 1.93923 A16 1.94439 -0.00001 -0.00010 0.00011 0.00001 1.94440 A17 1.85758 -0.00002 -0.00002 -0.00007 -0.00009 1.85749 A18 1.92500 -0.00001 -0.00003 0.00006 0.00003 1.92503 A19 1.91061 -0.00000 0.00007 -0.00002 0.00005 1.91066 A20 1.88500 -0.00000 -0.00004 -0.00013 -0.00017 1.88483 A21 1.91853 -0.00002 -0.00008 0.00001 -0.00007 1.91846 A22 1.90255 0.00003 -0.00001 0.00020 0.00020 1.90275 A23 1.88373 -0.00002 0.00001 -0.00009 -0.00008 1.88366 A24 1.89593 0.00000 0.00002 -0.00005 -0.00002 1.89590 A25 1.95512 -0.00000 0.00007 -0.00019 -0.00013 1.95500 A26 1.90740 0.00001 -0.00001 0.00012 0.00011 1.90752 A27 2.14450 -0.00002 0.00013 -0.00028 -0.00015 2.14435 A28 2.10440 0.00000 -0.00009 0.00016 0.00007 2.10447 A29 2.03427 0.00002 -0.00004 0.00013 0.00008 2.03435 A30 1.91932 -0.00003 0.00005 -0.00030 -0.00025 1.91907 A31 1.92867 0.00002 0.00003 0.00008 0.00011 1.92878 A32 1.92374 0.00001 -0.00002 0.00009 0.00007 1.92381 A33 1.89949 0.00000 -0.00001 0.00008 0.00007 1.89956 A34 1.89710 0.00000 -0.00002 0.00003 0.00000 1.89710 A35 1.89492 -0.00001 -0.00002 0.00003 0.00000 1.89493 A36 1.98382 -0.00004 0.00000 -0.00011 -0.00011 1.98371 A37 2.12153 0.00005 -0.00004 0.00022 0.00018 2.12171 A38 2.17771 -0.00000 0.00004 -0.00011 -0.00006 2.17764 A39 2.08188 -0.00000 0.00008 -0.00017 -0.00009 2.08179 A40 2.04541 0.00002 -0.00010 0.00023 0.00014 2.04555 A41 2.15586 -0.00001 0.00001 -0.00006 -0.00004 2.15581 A42 2.13193 -0.00001 0.00003 -0.00008 -0.00005 2.13188 A43 2.05477 -0.00002 0.00001 -0.00017 -0.00016 2.05461 A44 2.09646 0.00003 -0.00004 0.00025 0.00022 2.09668 A45 2.00162 -0.00000 0.00001 -0.00005 -0.00004 2.00159 A46 2.07268 0.00001 0.00002 -0.00006 -0.00004 2.07264 A47 2.20876 -0.00000 -0.00003 0.00012 0.00008 2.20884 A48 2.04913 0.00001 0.00000 0.00003 0.00004 2.04917 A49 2.11212 -0.00000 -0.00000 0.00002 0.00002 2.11213 A50 2.12193 -0.00001 -0.00000 -0.00005 -0.00005 2.12188 A51 2.06748 -0.00000 -0.00000 0.00004 0.00003 2.06751 A52 2.12324 0.00001 0.00000 0.00004 0.00004 2.12329 A53 2.09246 -0.00000 0.00000 -0.00008 -0.00008 2.09239 A54 1.92845 -0.00009 0.00002 -0.00028 -0.00026 1.92820 A55 2.14050 0.00004 -0.00003 0.00017 0.00014 2.14063 A56 2.21422 0.00005 0.00001 0.00011 0.00012 2.21434 A57 1.92209 -0.00003 0.00000 -0.00006 -0.00006 1.92203 A58 2.11029 0.00003 -0.00000 0.00012 0.00012 2.11041 A59 2.25072 0.00000 0.00000 -0.00006 -0.00006 2.25067 A60 2.06932 -0.00000 0.00001 -0.00000 0.00000 2.06933 A61 2.08617 0.00001 -0.00001 0.00006 0.00005 2.08622 A62 2.12769 -0.00000 0.00000 -0.00005 -0.00005 2.12764 A63 2.12620 -0.00002 -0.00003 0.00007 0.00003 2.12623 A64 2.08065 0.00001 0.00002 -0.00006 -0.00005 2.08060 A65 2.07634 0.00001 0.00002 -0.00001 0.00001 2.07635 A66 2.00591 -0.00018 0.00008 -0.00059 -0.00051 2.00540 A67 2.12188 0.00008 -0.00005 0.00030 0.00025 2.12212 A68 2.15537 0.00009 -0.00003 0.00029 0.00026 2.15563 A69 2.10797 -0.00000 -0.00001 0.00000 -0.00001 2.10796 A70 2.09850 -0.00000 0.00002 -0.00007 -0.00005 2.09845 A71 2.07663 0.00001 -0.00001 0.00006 0.00006 2.07669 A72 2.10715 -0.00001 0.00000 -0.00007 -0.00007 2.10709 A73 2.07163 -0.00000 0.00002 -0.00013 -0.00010 2.07153 A74 2.10440 0.00001 -0.00003 0.00020 0.00017 2.10457 A75 2.09014 0.00001 -0.00003 0.00010 0.00008 2.09022 A76 2.10313 -0.00000 -0.00001 0.00006 0.00005 2.10318 A77 2.08989 -0.00001 0.00004 -0.00017 -0.00012 2.08977 A78 2.09074 0.00001 -0.00004 0.00015 0.00011 2.09085 A79 2.10284 -0.00000 -0.00000 0.00001 0.00001 2.10284 A80 2.08961 -0.00001 0.00004 -0.00016 -0.00012 2.08949 A81 2.09399 -0.00001 0.00005 -0.00018 -0.00013 2.09387 A82 2.09328 0.00000 -0.00002 0.00007 0.00005 2.09333 A83 2.09591 0.00000 -0.00003 0.00010 0.00008 2.09599 A84 3.14074 -0.00000 -0.00001 -0.00015 -0.00016 3.14058 A85 3.14084 0.00000 -0.00000 0.00013 0.00013 3.14097 D1 0.00500 0.00001 0.00013 0.00021 0.00034 0.00534 D2 -3.12049 -0.00000 -0.00015 0.00011 -0.00004 -3.12054 D3 -0.00476 -0.00000 -0.00018 0.00012 -0.00006 -0.00482 D4 3.12454 0.00000 -0.00004 0.00004 0.00000 3.12454 D5 -2.84097 0.00001 0.00050 -0.00114 -0.00064 -2.84162 D6 -0.75693 -0.00001 0.00033 -0.00094 -0.00061 -0.75754 D7 1.35608 -0.00002 0.00034 -0.00105 -0.00071 1.35538 D8 3.00243 0.00001 0.00012 0.00020 0.00032 3.00275 D9 0.01499 0.00001 0.00028 -0.00006 0.00022 0.01522 D10 -1.01802 -0.00001 0.00009 0.00001 0.00010 -1.01792 D11 1.05826 0.00001 0.00007 0.00008 0.00015 1.05841 D12 3.12815 0.00002 0.00006 0.00029 0.00035 3.12850 D13 1.93361 -0.00001 -0.00010 0.00031 0.00021 1.93382 D14 -2.27330 0.00001 -0.00012 0.00039 0.00026 -2.27304 D15 -0.20341 0.00002 -0.00014 0.00060 0.00046 -0.20295 D16 -0.02248 -0.00001 -0.00031 0.00011 -0.00020 -0.02268 D17 3.12522 -0.00000 -0.00006 -0.00014 -0.00020 3.12502 D18 -2.98926 -0.00002 -0.00013 -0.00019 -0.00032 -2.98958 D19 0.15844 -0.00001 0.00012 -0.00044 -0.00032 0.15812 D20 -0.00372 -0.00001 -0.00004 -0.00048 -0.00052 -0.00424 D21 3.12117 0.00000 0.00025 -0.00037 -0.00012 3.12105 D22 -0.00009 0.00001 -0.00011 0.00059 0.00048 0.00039 D23 -3.12606 0.00000 0.00002 0.00016 0.00017 -3.12588 D24 -0.00315 -0.00001 -0.00017 -0.00001 -0.00018 -0.00333 D25 3.13072 -0.00000 -0.00006 -0.00001 -0.00007 3.13065 D26 0.01896 0.00001 0.00019 -0.00010 0.00009 0.01904 D27 -3.12907 -0.00000 -0.00007 0.00016 0.00009 -3.12898 D28 -0.00973 0.00000 -0.00001 0.00007 0.00006 -0.00967 D29 3.13975 -0.00000 -0.00012 0.00007 -0.00005 3.13970 D30 -0.91734 0.00001 0.00210 0.00006 0.00217 -0.91517 D31 1.23652 0.00002 0.00208 0.00025 0.00233 1.23885 D32 -2.99596 -0.00000 0.00197 0.00011 0.00208 -2.99389 D33 -2.98711 -0.00001 0.00227 -0.00030 0.00197 -2.98513 D34 -0.83325 0.00000 0.00225 -0.00012 0.00213 -0.83112 D35 1.21745 -0.00002 0.00214 -0.00026 0.00188 1.21933 D36 1.18754 0.00003 0.00215 0.00022 0.00237 1.18991 D37 -2.94178 0.00004 0.00212 0.00041 0.00253 -2.93925 D38 -0.89108 0.00002 0.00201 0.00027 0.00228 -0.88880 D39 1.24216 0.00004 0.00115 0.00018 0.00133 1.24349 D40 -0.83818 0.00001 0.00120 -0.00005 0.00115 -0.83703 D41 -2.94685 0.00000 0.00115 -0.00005 0.00110 -2.94574 D42 -2.98445 0.00004 0.00104 0.00049 0.00153 -2.98292 D43 1.21840 0.00001 0.00108 0.00027 0.00134 1.21974 D44 -0.89027 0.00001 0.00103 0.00027 0.00130 -0.88897 D45 -0.88238 0.00004 0.00120 0.00001 0.00121 -0.88117 D46 -2.96271 0.00001 0.00124 -0.00022 0.00102 -2.96169 D47 1.21180 0.00000 0.00120 -0.00022 0.00098 1.21279 D48 -3.04439 -0.00001 -0.00079 -0.00012 -0.00091 -3.04530 D49 0.08966 -0.00001 -0.00082 0.00007 -0.00075 0.08891 D50 1.16966 -0.00003 -0.00085 -0.00027 -0.00112 1.16854 D51 -1.97948 -0.00003 -0.00089 -0.00007 -0.00096 -1.98044 D52 -0.94177 -0.00000 -0.00087 0.00008 -0.00078 -0.94255 D53 2.19228 0.00000 -0.00090 0.00027 -0.00063 2.19165 D54 1.11641 0.00000 -0.00026 0.00030 0.00004 1.11646 D55 -0.98096 0.00000 -0.00029 0.00034 0.00005 -0.98091 D56 -3.07549 -0.00000 -0.00027 0.00019 -0.00007 -3.07556 D57 -1.04850 -0.00001 -0.00019 0.00009 -0.00010 -1.04861 D58 3.13731 -0.00001 -0.00022 0.00013 -0.00009 3.13722 D59 1.04278 -0.00001 -0.00020 -0.00002 -0.00022 1.04257 D60 -3.12022 0.00001 -0.00017 0.00023 0.00006 -3.12016 D61 1.06560 0.00001 -0.00020 0.00027 0.00006 1.06566 D62 -1.02893 0.00000 -0.00018 0.00012 -0.00006 -1.02899 D63 1.88826 -0.00002 0.00003 -0.00061 -0.00058 1.88768 D64 -1.23539 -0.00004 -0.00028 -0.00073 -0.00101 -1.23639 D65 -2.23308 0.00002 0.00008 -0.00043 -0.00035 -2.23343 D66 0.92646 0.00000 -0.00023 -0.00055 -0.00078 0.92568 D67 -0.14579 0.00000 0.00013 -0.00051 -0.00037 -0.14616 D68 3.01376 -0.00001 -0.00018 -0.00062 -0.00080 3.01295 D69 -0.00353 -0.00001 -0.00004 -0.00003 -0.00007 -0.00360 D70 3.12947 0.00000 -0.00001 0.00021 0.00019 3.12967 D71 -3.13786 -0.00001 -0.00001 -0.00021 -0.00022 -3.13808 D72 -0.00486 0.00000 0.00002 0.00002 0.00004 -0.00482 D73 -3.13180 -0.00001 0.00003 -0.00032 -0.00029 -3.13210 D74 0.01686 -0.00001 0.00003 -0.00033 -0.00031 0.01655 D75 0.00271 -0.00000 0.00000 -0.00015 -0.00015 0.00256 D76 -3.13182 -0.00001 -0.00001 -0.00015 -0.00016 -3.13198 D77 3.13629 0.00002 0.00001 0.00031 0.00032 3.13661 D78 -0.00254 0.00001 0.00000 0.00024 0.00024 -0.00230 D79 0.00312 0.00000 -0.00002 0.00009 0.00006 0.00318 D80 -3.13571 -0.00000 -0.00002 0.00001 -0.00001 -3.13573 D81 0.00099 0.00000 -0.00002 0.00016 0.00014 0.00113 D82 -3.14130 -0.00000 0.00001 -0.00003 -0.00002 -3.14131 D83 3.13534 0.00001 -0.00001 0.00016 0.00015 3.13550 D84 -0.00694 0.00000 0.00002 -0.00003 -0.00001 -0.00694 D85 0.00385 -0.00000 0.00020 -0.00042 -0.00022 0.00363 D86 -3.12418 -0.00001 0.00005 -0.00033 -0.00028 -3.12447 D87 3.12838 0.00000 0.00007 0.00005 0.00012 3.12850 D88 0.00035 -0.00000 -0.00009 0.00014 0.00005 0.00040 D89 -2.95557 -0.00000 0.00003 -0.00026 -0.00024 -2.95581 D90 0.18865 0.00000 0.00002 -0.00003 -0.00001 0.18863 D91 0.20370 -0.00001 0.00017 -0.00075 -0.00058 0.20311 D92 -2.93527 -0.00001 0.00016 -0.00052 -0.00036 -2.93563 D93 -3.14142 0.00000 -0.00003 0.00014 0.00012 -3.14130 D94 0.00093 -0.00000 0.00000 -0.00007 -0.00007 0.00086 D95 -0.00260 0.00001 -0.00002 0.00022 0.00019 -0.00241 D96 3.13974 0.00000 0.00001 0.00000 0.00001 3.13974 D97 3.13946 -0.00001 0.00005 -0.00026 -0.00022 3.13924 D98 -0.00289 -0.00000 0.00002 -0.00004 -0.00003 -0.00292 D99 -0.00146 -0.00000 0.00001 -0.00008 -0.00006 -0.00152 D100 3.13938 0.00000 -0.00002 0.00015 0.00013 3.13950 D101 -3.12970 0.00000 -0.00001 0.00016 0.00015 -3.12956 D102 0.02635 0.00000 -0.00002 0.00017 0.00015 0.02650 D103 0.00927 -0.00000 -0.00000 -0.00008 -0.00008 0.00919 D104 -3.11786 -0.00000 -0.00001 -0.00006 -0.00007 -3.11793 D105 3.13129 -0.00000 0.00002 -0.00018 -0.00016 3.13113 D106 -0.00711 -0.00000 0.00003 -0.00017 -0.00015 -0.00726 D107 -0.00775 0.00000 0.00001 0.00005 0.00006 -0.00769 D108 3.13703 0.00000 0.00002 0.00005 0.00007 3.13711 D109 -0.00447 0.00000 -0.00000 0.00006 0.00006 -0.00441 D110 -3.13916 -0.00000 0.00000 -0.00001 -0.00001 -3.13917 D111 3.12284 0.00000 0.00001 0.00004 0.00005 3.12289 D112 -0.01185 0.00000 0.00001 -0.00002 -0.00001 -0.01187 D113 0.00146 -0.00000 -0.00000 -0.00002 -0.00002 0.00144 D114 -3.13817 0.00000 0.00000 0.00002 0.00002 -3.13814 D115 3.13980 -0.00000 -0.00002 -0.00002 -0.00003 3.13977 D116 0.00017 -0.00000 -0.00001 0.00002 0.00001 0.00018 D117 -0.00197 -0.00000 0.00001 -0.00002 -0.00001 -0.00198 D118 -3.14048 -0.00000 0.00000 -0.00009 -0.00008 -3.14056 D119 3.13278 0.00000 0.00000 0.00005 0.00005 3.13283 D120 -0.00573 -0.00000 0.00000 -0.00002 -0.00002 -0.00575 D121 0.00346 -0.00000 -0.00000 -0.00000 -0.00000 0.00346 D122 -3.14122 0.00000 -0.00000 0.00006 0.00006 -3.14115 D123 -3.14008 -0.00000 -0.00001 -0.00004 -0.00005 -3.14013 D124 -0.00158 0.00000 -0.00000 0.00003 0.00002 -0.00155 Item Value Threshold Converged? Maximum Force 0.000182 0.000002 NO RMS Force 0.000029 0.000001 NO Maximum Displacement 0.011321 0.000006 NO RMS Displacement 0.002651 0.000004 NO Predicted change in Energy=-6.240983D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747636 -1.668527 2.622189 2 9 0 -3.553922 -0.965423 1.770199 3 9 0 -6.963294 -0.891060 -1.443934 4 8 0 -0.771367 0.248098 -1.227709 5 7 0 -2.105044 1.983704 0.746467 6 7 0 1.548037 -1.081472 0.259721 7 7 0 -1.828318 2.689135 -0.371373 8 7 0 -3.690591 3.487551 0.621672 9 7 0 8.587639 0.987410 -1.722707 10 6 0 -1.492328 -0.227577 -0.116783 11 6 0 -0.878605 -1.598458 0.292743 12 6 0 -1.351980 0.788487 1.044746 13 6 0 -2.971549 -0.419794 -0.464544 14 6 0 -0.804145 -2.548239 -0.903965 15 6 0 0.481040 -1.428454 0.908451 16 6 0 -3.931774 -0.774831 0.482727 17 6 0 -3.423581 -0.233588 -1.771878 18 6 0 2.644613 -0.978843 1.083133 19 6 0 -5.275229 -0.938913 0.186002 20 6 0 -4.761547 -0.388619 -2.121926 21 6 0 -3.223562 2.461855 1.313281 22 6 0 2.397738 -1.259259 2.404510 23 6 0 -5.668212 -0.738671 -1.131007 24 6 0 3.929542 -0.573869 0.500619 25 6 0 -2.807330 3.579801 -0.399157 26 6 0 5.128889 -0.658515 1.223383 27 6 0 3.961574 -0.085049 -0.814113 28 6 0 6.328131 -0.256778 0.656825 29 6 0 5.156080 0.317921 -1.391165 30 6 0 6.347315 0.235871 -0.656465 31 6 0 7.582258 0.650094 -1.245002 32 1 0 -1.544044 -2.020912 1.053344 33 1 0 -0.296796 1.050379 1.153760 34 1 0 -1.721830 0.385584 1.986412 35 1 0 -0.126013 -2.145258 -1.657454 36 1 0 -1.792853 -2.677982 -1.352141 37 1 0 -0.434308 -3.526962 -0.587248 38 1 0 -0.967430 1.201803 -1.301460 39 1 0 -2.691185 0.033943 -2.525567 40 1 0 -5.988063 -1.210510 0.955867 41 1 0 -5.104056 -0.242176 -3.140508 42 1 0 -3.646648 2.040659 2.214254 43 1 0 3.079617 -1.236258 3.243087 44 1 0 -2.875589 4.322029 -1.182188 45 1 0 5.131104 -1.054207 2.234328 46 1 0 3.032013 -0.025460 -1.370435 47 1 0 7.253734 -0.326296 1.219246 48 1 0 5.175829 0.698458 -2.407460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441131 0.000000 3 F 8.751928 4.686150 0.000000 4 O 4.560980 4.266463 6.299555 0.000000 5 N 4.999491 3.441602 6.055140 2.947608 0.000000 6 N 2.562525 5.322124 8.682250 3.059386 4.793456 7 N 5.881001 4.573820 6.351075 2.794480 1.350472 8 N 7.091197 4.600736 5.843761 4.736680 2.188856 9 N 9.348677 12.784031 15.666457 9.401202 11.019205 10 C 3.820437 2.890552 5.668599 1.407199 2.451608 11 C 2.841810 3.121046 6.367095 2.394378 3.813384 12 C 3.596336 2.907066 6.364059 2.406903 1.443820 13 C 4.991952 2.372961 4.137067 2.422664 2.827398 14 C 3.951667 4.149425 6.401009 2.815206 4.995474 15 C 1.750887 4.151858 7.825639 2.990407 4.284494 16 C 5.222343 1.355243 3.593834 3.736328 3.319038 17 C 6.226229 3.619238 3.615160 2.749978 3.605133 18 C 2.538283 6.236512 9.935072 4.302825 5.607965 19 C 6.537755 2.339504 2.347029 4.867479 4.348089 20 C 7.382133 4.115787 2.357925 4.138426 4.573029 21 C 5.877389 3.473348 5.729736 4.167806 1.342009 22 C 1.713979 5.992575 10.127933 5.050582 5.791456 23 C 7.490942 3.597032 1.341038 4.996214 4.861317 24 C 3.977922 7.600486 11.069588 5.075559 6.558799 25 C 7.022198 5.091421 6.192915 3.991477 2.086429 26 C 4.708732 8.705424 12.385053 6.453125 7.716123 27 C 4.964370 7.996025 10.972651 4.762644 6.596893 28 C 6.082567 9.969792 13.471358 7.362692 8.726181 29 C 6.283897 9.354429 12.179641 5.930112 7.750369 30 C 6.762596 10.264809 13.381420 7.141576 8.744456 31 C 8.187993 11.649714 14.628322 8.363309 9.979392 32 H 2.799508 2.380661 6.072992 3.308873 4.055347 33 H 3.261836 3.879733 7.413461 2.557395 2.075270 34 H 3.274423 2.286598 6.392968 3.354528 2.058714 35 H 4.393846 4.989126 6.954640 2.515814 5.171433 36 H 4.823731 3.972811 5.471286 3.101751 5.121809 37 H 3.892461 4.674509 7.092923 3.843811 5.910803 38 H 5.155121 4.563103 6.352225 0.976439 2.469725 39 H 6.420536 4.494069 4.502941 2.327229 3.853743 40 H 6.953851 2.578419 2.610013 5.840330 5.032363 41 H 8.335793 5.200100 2.599265 4.761445 5.390472 42 H 5.764912 3.040117 5.742600 4.829868 2.129363 43 H 2.451634 6.800485 11.088165 6.084523 6.594087 44 H 7.967923 6.093757 6.629792 4.585491 3.127493 45 H 4.443266 8.697872 12.642416 6.965692 7.987770 46 H 4.884578 7.356743 10.032987 3.815876 5.908246 47 H 6.789635 10.840547 14.475337 8.409505 9.651235 48 H 7.106960 9.819872 12.280605 6.079784 8.038048 6 7 8 9 10 6 N 0.000000 7 N 5.100542 0.000000 8 N 6.960618 2.256472 0.000000 9 N 7.600413 10.640213 12.747617 0.000000 10 C 3.180363 2.947018 4.379481 10.279149 0.000000 11 C 2.481322 4.441448 5.820906 10.017910 1.556818 12 C 3.538801 2.417592 3.596253 10.319612 1.549591 13 C 4.624828 3.313774 4.118766 11.712302 1.531659 14 C 3.006382 5.363083 6.862207 10.068602 2.545333 15 C 1.296045 4.891383 6.453825 8.858687 2.527329 16 C 5.492913 4.141626 4.271460 12.833749 2.570952 17 C 5.437214 3.612283 4.432522 12.073221 2.543445 18 C 1.375143 5.964626 7.765078 6.859916 4.372468 19 C 6.825154 5.035334 4.721702 14.125615 3.861090 20 C 6.779613 4.597916 4.868158 13.425856 3.838532 21 C 6.036001 2.199186 1.322306 12.283960 3.503612 22 C 2.313811 6.415208 7.923287 7.771506 4.749095 23 C 7.357030 5.203046 4.984358 14.372152 4.327572 24 C 2.446888 6.675367 8.635752 5.392461 5.467886 25 C 6.413331 1.323829 1.353053 11.760850 4.037957 26 C 3.732296 7.883701 9.763972 4.832336 6.769214 27 C 2.823320 6.435446 8.566247 4.834893 5.500148 28 C 4.866940 8.732883 10.695607 3.509352 7.858683 29 C 4.207338 7.446103 9.610497 3.511941 6.791388 30 C 5.060420 8.540536 10.628575 2.592438 7.871851 31 C 6.455565 9.668498 11.773392 1.163089 9.186473 32 H 3.327664 4.929013 5.927661 10.927371 2.141943 33 H 2.957618 2.712400 4.211980 9.338694 2.162579 34 H 3.978159 3.298004 3.919277 10.972917 2.202741 35 H 2.758559 5.284241 7.044797 9.259892 2.813891 36 H 4.038377 5.456107 6.746194 11.014855 2.760599 37 H 3.259980 6.374146 7.827405 10.152061 3.496668 38 H 3.738744 1.954059 4.042114 9.566752 1.929276 39 H 5.193552 3.526349 4.778214 11.347490 2.703311 40 H 7.569285 5.854252 5.240404 14.981878 4.725290 41 H 7.517734 5.195301 5.482950 13.819716 4.710383 42 H 6.368097 3.226811 2.152149 12.895223 3.901246 43 H 3.357108 7.249887 8.661519 7.742229 5.762712 44 H 7.130595 2.102508 2.148137 11.950625 4.873132 45 H 4.091232 8.320808 10.052389 5.636840 7.076785 46 H 2.444331 5.655968 7.842394 5.658178 4.699166 47 H 5.834891 9.700854 11.605205 3.487150 8.848069 48 H 4.841784 7.560855 9.775893 3.491823 7.111193 11 12 13 14 15 11 C 0.000000 12 C 2.546979 0.000000 13 C 2.518560 2.522083 0.000000 14 C 1.529620 3.902734 3.069366 0.000000 15 C 1.502209 2.879821 3.850049 2.488066 0.000000 16 C 3.168011 3.068414 1.394777 3.853563 4.481227 17 C 3.549990 3.642738 1.395754 3.601711 4.884459 18 C 3.663565 4.370090 5.852274 4.278492 2.216689 19 C 4.447100 4.371868 2.449415 4.875300 5.822046 20 C 4.729860 4.799848 2.439669 4.669949 6.144035 21 C 4.798589 2.524894 3.395301 5.989223 5.387250 22 C 3.912677 4.483594 6.145357 4.781164 2.437325 23 C 5.070171 5.069120 2.796042 5.194731 6.515251 24 C 4.920496 5.481475 6.969960 5.317781 3.576145 25 C 5.568938 3.463283 4.003499 6.466873 6.132360 26 C 6.151387 6.642845 8.277873 6.580088 4.721704 27 C 5.190652 5.696690 6.949996 5.365394 4.109268 28 C 7.339598 7.760616 9.368462 7.652203 5.968636 29 C 6.551754 6.964908 8.213477 6.631480 5.494912 30 C 7.515296 7.904343 9.343872 7.678275 6.295405 31 C 8.888579 9.224028 10.636569 8.982059 7.706167 32 H 1.095349 2.815970 2.627799 2.157911 2.114938 33 H 2.845380 1.092651 3.454652 4.176324 2.609563 34 H 2.741526 1.088970 2.866638 4.219448 3.050470 35 H 2.160707 4.172738 3.535157 1.090872 2.732433 36 H 2.169531 4.237433 2.697511 1.093269 3.441247 37 H 2.165852 4.704108 4.013370 1.093156 2.734723 38 H 3.223482 2.413170 2.710443 3.774583 3.728274 39 H 3.727338 3.887151 2.128920 3.585830 4.898377 40 H 5.166894 5.049470 3.426682 5.667583 6.472947 41 H 5.610806 5.714603 3.426357 5.367428 6.999616 42 H 4.959580 2.863771 3.699398 6.233866 5.547763 43 H 4.950075 5.345218 7.143511 5.831204 3.498581 44 H 6.419932 4.445957 4.796781 7.181146 6.978953 45 H 6.338972 6.844049 8.563841 6.878095 4.849856 46 H 4.531382 5.070997 6.084316 4.614988 3.697186 47 H 8.283221 8.679373 10.363412 8.624063 6.868823 48 H 7.015917 7.384993 8.450159 6.968617 6.128627 16 17 18 19 20 16 C 0.000000 17 C 2.373698 0.000000 18 C 6.606888 6.747553 0.000000 19 C 1.385583 2.785566 7.970592 0.000000 20 C 2.760779 1.391661 8.091476 2.427596 0.000000 21 C 3.415775 4.101661 6.806383 4.128597 4.721360 22 C 6.632545 7.237540 1.373178 7.993674 8.514811 23 C 2.370794 2.388345 8.605996 1.388901 1.387984 24 C 7.863905 7.703795 1.467777 9.217378 9.080039 25 C 4.583112 4.099520 7.259622 5.181864 4.747131 26 C 9.091629 9.071764 2.508766 10.459467 10.444360 27 C 8.028856 7.448483 2.476448 9.329943 8.825836 28 C 10.274450 10.049628 3.777753 11.632925 11.433276 29 C 9.343161 8.605794 3.756490 10.624467 9.969581 30 C 10.391292 9.845555 4.267521 11.712105 11.222494 31 C 11.729807 11.053822 5.696840 13.034097 12.418431 32 H 2.753103 3.835240 4.316438 3.980546 4.806147 33 H 4.122468 4.470427 3.574160 5.447810 5.721437 34 H 2.914015 4.171819 4.662982 4.197906 5.168918 35 H 4.576272 3.813336 4.067888 5.600717 4.978925 36 H 3.400545 2.968251 5.339357 4.185354 3.827127 37 H 4.577264 4.602762 4.331609 5.543504 5.561424 38 H 3.984688 2.883457 4.846479 5.035111 4.194989 39 H 3.353059 1.084447 6.520674 3.869928 2.151252 40 H 2.154530 3.869306 8.636721 1.083784 3.413598 41 H 3.845230 2.167306 8.855715 3.403000 1.084558 42 H 3.317599 4.594693 7.069427 3.955240 5.093804 43 H 7.549312 8.273259 2.218309 8.901553 9.538644 44 H 5.464929 4.626195 7.981451 5.942030 5.160440 45 H 9.234821 9.481864 2.741088 10.606635 10.829797 46 H 7.245005 6.471412 2.660642 8.501010 7.838125 47 H 11.218700 11.088755 4.657074 12.586414 12.471339 48 H 9.668102 8.673092 4.626514 10.891815 10.000736 21 22 23 24 25 21 C 0.000000 22 C 6.829091 0.000000 23 C 4.711075 8.822157 0.000000 24 C 7.812998 2.537909 9.736851 0.000000 25 C 2.086983 7.640013 5.231582 7.965427 0.000000 26 C 8.916738 3.035645 11.051107 1.402849 9.142184 27 C 7.914461 3.766150 9.657144 1.403029 7.708526 28 C 9.952725 4.416713 12.138402 2.424494 9.964491 29 C 9.062498 4.950060 10.878850 2.424568 8.662554 30 C 10.021805 5.215759 12.064320 2.800026 9.749646 31 C 11.251356 6.621466 13.323536 4.229374 10.827842 32 H 4.794115 4.235966 4.839865 5.688548 5.922300 33 H 3.253255 3.762887 6.105160 4.574572 3.887456 34 H 2.649378 4.455464 5.153269 5.921667 4.131861 35 H 6.296472 4.863524 5.742091 4.855314 6.445857 36 H 5.964002 5.803986 4.339151 6.372270 6.410709 37 H 6.874436 4.702507 5.955166 5.380279 7.494845 38 H 3.676239 5.578118 5.088404 5.511881 3.139149 39 H 4.573285 7.202442 3.377044 7.304880 4.136208 40 H 4.610474 8.510147 2.163325 9.948440 5.907641 41 H 5.539339 9.383954 2.145431 9.745446 5.234259 42 H 1.080815 6.889141 4.796057 8.195789 3.146956 43 H 7.558456 1.081064 9.793100 2.946568 8.433061 44 H 3.131884 8.474855 5.780316 8.550524 1.081063 45 H 9.111062 2.746324 11.315930 2.163382 9.561800 46 H 7.247157 4.021788 8.732693 2.146429 6.931033 47 H 10.842341 5.084876 13.140413 3.409980 10.913379 48 H 9.354317 5.891138 11.013079 3.410128 8.721597 26 27 28 29 30 26 C 0.000000 27 C 2.417204 0.000000 28 C 1.385844 2.791727 0.000000 29 C 2.791062 1.386441 2.428630 0.000000 30 C 2.412119 2.412385 1.402783 1.401983 0.000000 31 C 3.718118 3.719604 2.451978 2.453169 1.429349 32 H 6.812714 6.127543 8.077161 7.505826 8.383916 33 H 5.688868 4.826534 6.770912 6.061930 6.934302 34 H 6.971707 6.353386 8.184271 7.662783 8.492250 35 H 6.174433 4.654466 7.111836 5.834267 6.969629 36 H 7.656505 6.334525 8.709107 7.567340 8.673917 37 H 6.515791 5.587666 7.613961 6.832412 7.755908 38 H 6.855707 5.117477 7.693344 6.187622 7.406384 39 H 8.699866 6.870403 9.568709 7.933919 9.231944 40 H 11.133861 10.168321 12.356684 11.490717 12.524103 41 H 11.132387 9.360686 12.046362 10.423258 11.727442 42 H 9.234577 8.460182 10.353744 9.667207 10.553558 43 H 2.934707 4.308596 4.266260 5.310693 5.296369 44 H 9.729556 8.142764 10.442983 8.976873 10.101239 45 H 1.085628 3.405886 2.134780 3.876540 3.391188 46 H 3.394928 1.084956 3.876555 2.151744 3.401363 47 H 2.150664 3.876992 1.085307 3.410192 2.157758 48 H 3.876416 2.151059 3.410296 1.085382 2.156930 31 32 33 34 35 31 C 0.000000 32 H 9.782946 0.000000 33 H 8.245833 3.316404 0.000000 34 H 9.852819 2.587169 1.779321 0.000000 35 H 8.209844 3.061813 4.259600 4.714823 0.000000 36 H 9.948883 2.505993 4.734807 4.531712 1.776335 37 H 9.063430 2.488221 4.899191 4.856898 1.774682 38 H 8.567655 4.032800 2.549664 3.470653 3.469515 39 H 10.371263 4.283335 4.505962 4.628310 3.476010 40 H 13.872969 4.518358 6.127096 4.670148 6.485895 41 H 12.858135 5.781520 6.574283 6.174046 5.531915 42 H 11.831671 4.718581 3.650591 2.548747 6.701261 43 H 6.631368 5.175799 4.581938 5.221446 5.926015 44 H 11.083934 6.855910 4.776036 5.183318 7.043568 45 H 4.584598 6.847396 5.921064 7.006937 6.631262 46 H 4.601829 5.549489 4.313926 5.834072 3.814322 47 H 2.670914 8.961035 7.675286 9.036375 8.126789 48 H 2.672928 8.032983 6.538789 8.184235 6.062900 36 37 38 39 40 36 H 0.000000 37 H 1.775239 0.000000 38 H 3.966941 4.812020 0.000000 39 H 3.088441 4.640110 2.415298 0.000000 40 H 5.008009 6.212194 6.010119 4.953630 0.000000 41 H 4.482797 6.254239 4.751721 2.505263 4.301095 42 H 6.198491 7.011843 4.499126 5.235047 4.199506 43 H 6.850960 5.680357 6.555581 8.257902 9.351730 44 H 7.085291 8.241388 3.659386 4.497372 6.698339 45 H 7.964960 6.711901 7.401587 9.221110 11.193514 46 H 5.505955 4.988916 4.184074 5.838909 9.390303 47 H 9.694493 8.521365 8.733646 10.632723 13.273899 48 H 7.815150 7.255411 6.262285 7.895913 11.814762 41 42 43 44 45 41 H 0.000000 42 H 6.000737 0.000000 43 H 10.426456 7.552439 0.000000 44 H 5.443625 4.163532 9.270496 0.000000 45 H 11.589079 9.307391 2.293324 10.231502 0.000000 46 H 8.329210 7.856422 4.769999 7.337292 4.296373 47 H 13.104560 11.198699 4.727284 11.400745 2.462886 48 H 10.348825 10.049769 6.329764 8.913859 4.961858 46 47 48 46 H 0.000000 47 H 4.961842 0.000000 48 H 2.489061 4.303581 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864728 0.0631761 0.0603819 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.6440907478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.5897353238 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000175 -0.000088 0.000404 Rot= 1.000000 0.000020 -0.000005 0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1348 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 3607 233. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377371 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005129 0.000008681 -0.000011902 2 9 -0.000022805 0.000002810 -0.000001845 3 9 -0.000001462 -0.000000654 0.000001061 4 8 0.000027271 0.000016207 0.000011916 5 7 -0.000014984 0.000003537 -0.000044881 6 7 -0.000008900 0.000018475 -0.000008224 7 7 0.000023527 -0.000008439 -0.000015289 8 7 -0.000011068 0.000009609 0.000012627 9 7 0.000006470 0.000007118 -0.000007927 10 6 -0.000013695 0.000005471 0.000014553 11 6 -0.000002077 -0.000017136 -0.000000716 12 6 0.000020144 0.000020274 0.000010492 13 6 0.000001414 0.000002450 -0.000026706 14 6 -0.000000650 -0.000010251 -0.000010068 15 6 -0.000015706 -0.000020367 0.000023016 16 6 -0.000025065 -0.000015264 0.000021975 17 6 -0.000004076 0.000005145 -0.000007155 18 6 -0.000002209 -0.000018523 0.000007849 19 6 0.000018464 -0.000000181 0.000022984 20 6 -0.000004312 0.000002747 -0.000003608 21 6 0.000003207 -0.000004005 0.000024808 22 6 0.000008852 0.000002447 -0.000003427 23 6 0.000005615 0.000008132 -0.000011213 24 6 0.000004728 -0.000005653 0.000012721 25 6 0.000002691 -0.000017239 0.000016955 26 6 0.000020506 -0.000001968 0.000017437 27 6 0.000010604 0.000015316 -0.000046383 28 6 0.000003048 -0.000013016 0.000030046 29 6 -0.000016492 0.000001194 -0.000015454 30 6 -0.000000913 0.000010441 -0.000019883 31 6 -0.000023971 -0.000017823 0.000018176 32 1 0.000023899 -0.000000600 -0.000010970 33 1 -0.000005704 0.000009032 0.000008314 34 1 -0.000000076 0.000004359 -0.000011455 35 1 -0.000000890 -0.000005423 -0.000004954 36 1 0.000005409 0.000002351 0.000002875 37 1 -0.000005024 0.000005435 0.000000778 38 1 -0.000015458 -0.000006053 0.000009416 39 1 -0.000006212 -0.000000032 -0.000002351 40 1 -0.000004995 -0.000001439 0.000003352 41 1 -0.000000637 0.000001377 -0.000005552 42 1 0.000000274 0.000003366 -0.000001919 43 1 0.000003994 -0.000003942 0.000003973 44 1 0.000003068 -0.000005133 0.000000983 45 1 0.000003835 0.000004352 -0.000003289 46 1 0.000013781 0.000004833 -0.000001870 47 1 -0.000001009 -0.000003951 0.000007679 48 1 -0.000007539 0.000001934 -0.000006945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046383 RMS 0.000012667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048208 RMS 0.000010842 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.01D-07 DEPred=-6.24D-07 R= 8.04D-01 Trust test= 8.04D-01 RLast= 8.43D-03 DXMaxT set to 1.94D-01 ITU= 0 1 0 1 0 -1 0 Eigenvalues --- 0.00364 0.00462 0.00647 0.00716 0.00955 Eigenvalues --- 0.01002 0.01186 0.01313 0.01504 0.01690 Eigenvalues --- 0.01695 0.01707 0.01783 0.01788 0.01846 Eigenvalues --- 0.01991 0.02058 0.02062 0.02124 0.02131 Eigenvalues --- 0.02166 0.02168 0.02171 0.02180 0.02191 Eigenvalues --- 0.02198 0.02202 0.02219 0.02223 0.02241 Eigenvalues --- 0.02248 0.02261 0.02396 0.02418 0.02500 Eigenvalues --- 0.02549 0.02577 0.02712 0.03989 0.04850 Eigenvalues --- 0.05071 0.05474 0.05639 0.05694 0.05768 Eigenvalues --- 0.05987 0.06410 0.07408 0.09153 0.12695 Eigenvalues --- 0.14260 0.15875 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16016 0.16050 0.16267 0.16837 Eigenvalues --- 0.17221 0.18810 0.19924 0.21856 0.22284 Eigenvalues --- 0.22516 0.22638 0.23269 0.23607 0.23848 Eigenvalues --- 0.24157 0.24466 0.24579 0.24914 0.24971 Eigenvalues --- 0.24999 0.25000 0.25087 0.25300 0.26801 Eigenvalues --- 0.27522 0.27742 0.28807 0.29331 0.29416 Eigenvalues --- 0.29809 0.32225 0.32954 0.34203 0.34373 Eigenvalues --- 0.34450 0.34493 0.34517 0.34769 0.35246 Eigenvalues --- 0.35328 0.35345 0.35388 0.35433 0.35461 Eigenvalues --- 0.35555 0.35817 0.35883 0.35890 0.36052 Eigenvalues --- 0.36783 0.39355 0.41081 0.41549 0.42211 Eigenvalues --- 0.42845 0.43040 0.44592 0.45286 0.45843 Eigenvalues --- 0.46383 0.46673 0.47294 0.47358 0.47607 Eigenvalues --- 0.47651 0.47974 0.48710 0.49303 0.51957 Eigenvalues --- 0.52687 0.53017 0.55015 0.56121 0.60096 Eigenvalues --- 0.62137 0.65294 1.25828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.98222077D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23323 0.00977 -0.04425 -0.11857 -0.00602 RFO-DIIS coefs: -0.02780 -0.04636 Iteration 1 RMS(Cart)= 0.00144545 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00001 -0.00016 0.00010 -0.00006 3.30863 R2 3.23895 0.00000 -0.00005 0.00008 0.00003 3.23898 R3 2.56104 -0.00001 -0.00009 0.00007 -0.00002 2.56102 R4 2.53419 0.00000 0.00014 -0.00014 0.00000 2.53420 R5 2.65922 -0.00001 0.00013 -0.00013 -0.00000 2.65922 R6 1.84520 -0.00000 0.00002 -0.00002 0.00000 1.84520 R7 2.55202 -0.00001 0.00001 -0.00000 0.00001 2.55203 R8 2.72843 -0.00002 0.00011 -0.00015 -0.00004 2.72839 R9 2.53603 0.00001 -0.00010 0.00009 -0.00001 2.53602 R10 2.44917 0.00002 0.00008 -0.00007 0.00001 2.44918 R11 2.59864 0.00002 -0.00002 0.00003 0.00000 2.59865 R12 2.50167 -0.00000 -0.00000 0.00000 -0.00000 2.50167 R13 2.49880 -0.00001 0.00011 -0.00011 -0.00000 2.49879 R14 2.55690 0.00001 -0.00001 0.00001 0.00000 2.55690 R15 2.19792 0.00001 0.00000 -0.00001 -0.00000 2.19792 R16 2.94196 0.00003 -0.00016 0.00023 0.00007 2.94203 R17 2.92830 0.00001 -0.00001 -0.00003 -0.00003 2.92827 R18 2.89442 0.00004 -0.00010 0.00020 0.00010 2.89452 R19 2.89056 0.00001 -0.00003 0.00010 0.00007 2.89063 R20 2.83876 0.00001 0.00004 -0.00000 0.00004 2.83880 R21 2.06991 -0.00002 0.00002 -0.00004 -0.00002 2.06989 R22 2.06481 -0.00000 -0.00001 0.00001 -0.00000 2.06481 R23 2.05785 -0.00001 0.00001 -0.00004 -0.00002 2.05783 R24 2.63575 0.00005 0.00001 0.00008 0.00010 2.63584 R25 2.63759 0.00002 -0.00007 0.00008 0.00001 2.63760 R26 2.06145 0.00000 -0.00001 0.00000 -0.00001 2.06144 R27 2.06598 -0.00001 0.00002 -0.00004 -0.00002 2.06596 R28 2.06577 -0.00001 0.00001 -0.00002 -0.00001 2.06575 R29 2.61837 -0.00001 0.00003 -0.00006 -0.00003 2.61834 R30 2.62986 -0.00000 0.00006 -0.00004 0.00002 2.62987 R31 2.04931 -0.00000 -0.00000 0.00000 -0.00000 2.04931 R32 2.59493 -0.00000 0.00003 -0.00003 -0.00001 2.59492 R33 2.77370 0.00002 -0.00001 0.00006 0.00005 2.77374 R34 2.62464 0.00001 -0.00003 0.00006 0.00003 2.62467 R35 2.04806 0.00001 -0.00001 0.00002 0.00001 2.04807 R36 2.62291 -0.00000 -0.00005 0.00002 -0.00003 2.62288 R37 2.04952 0.00001 -0.00002 0.00003 0.00001 2.04953 R38 2.04244 -0.00000 0.00000 -0.00000 0.00000 2.04245 R39 2.04291 0.00001 -0.00001 0.00002 0.00001 2.04293 R40 2.65100 0.00002 0.00001 0.00001 0.00002 2.65102 R41 2.65134 0.00005 -0.00007 0.00014 0.00008 2.65142 R42 2.04291 -0.00000 0.00001 -0.00001 0.00000 2.04291 R43 2.61886 -0.00002 0.00001 -0.00007 -0.00005 2.61881 R44 2.05154 -0.00000 -0.00000 0.00001 0.00001 2.05154 R45 2.61999 -0.00002 0.00005 -0.00008 -0.00003 2.61996 R46 2.05027 -0.00001 0.00001 -0.00003 -0.00002 2.05025 R47 2.65088 0.00003 -0.00002 0.00008 0.00006 2.65093 R48 2.05093 0.00000 -0.00001 0.00002 0.00001 2.05095 R49 2.64936 0.00001 -0.00002 0.00003 0.00001 2.64937 R50 2.05107 0.00001 -0.00002 0.00004 0.00002 2.05110 R51 2.70108 -0.00002 0.00002 -0.00005 -0.00003 2.70105 A1 1.56034 0.00001 0.00005 0.00000 0.00005 1.56038 A2 1.86180 -0.00003 -0.00006 -0.00008 -0.00014 1.86166 A3 2.09041 -0.00001 0.00010 -0.00009 0.00001 2.09042 A4 1.91164 0.00002 0.00000 0.00008 0.00008 1.91172 A5 2.26843 -0.00001 -0.00008 0.00003 -0.00005 2.26838 A6 1.95709 0.00000 -0.00005 0.00009 0.00004 1.95713 A7 1.78982 -0.00002 0.00004 -0.00009 -0.00005 1.78977 A8 1.78947 -0.00001 0.00000 0.00006 0.00006 1.78953 A9 1.87901 -0.00000 -0.00010 0.00001 -0.00009 1.87892 A10 1.90044 -0.00002 0.00006 -0.00035 -0.00029 1.90015 A11 1.93689 0.00000 0.00004 -0.00006 -0.00002 1.93687 A12 1.92251 0.00002 0.00008 0.00010 0.00018 1.92269 A13 1.90703 0.00000 0.00004 0.00014 0.00018 1.90721 A14 1.91766 0.00000 -0.00011 0.00015 0.00004 1.91769 A15 1.93923 0.00000 -0.00003 0.00011 0.00007 1.93930 A16 1.94440 0.00000 0.00009 -0.00006 0.00003 1.94442 A17 1.85749 0.00000 0.00006 0.00001 0.00007 1.85757 A18 1.92503 -0.00000 0.00002 -0.00003 -0.00001 1.92502 A19 1.91066 -0.00000 -0.00012 0.00006 -0.00007 1.91059 A20 1.88483 -0.00000 -0.00001 -0.00009 -0.00010 1.88473 A21 1.91846 -0.00003 0.00003 -0.00019 -0.00016 1.91831 A22 1.90275 0.00000 0.00006 -0.00006 -0.00000 1.90275 A23 1.88366 0.00001 -0.00011 0.00010 -0.00001 1.88364 A24 1.89590 0.00001 0.00008 -0.00002 0.00006 1.89597 A25 1.95500 0.00001 -0.00007 0.00012 0.00005 1.95504 A26 1.90752 -0.00000 0.00002 0.00005 0.00006 1.90758 A27 2.14435 0.00003 -0.00017 0.00021 0.00005 2.14439 A28 2.10447 -0.00002 0.00012 -0.00016 -0.00004 2.10443 A29 2.03435 -0.00001 0.00005 -0.00006 -0.00001 2.03434 A30 1.91907 0.00001 0.00007 -0.00004 0.00003 1.91910 A31 1.92878 -0.00000 -0.00002 0.00002 0.00000 1.92878 A32 1.92381 -0.00001 0.00001 -0.00003 -0.00002 1.92379 A33 1.89956 -0.00000 -0.00003 0.00004 0.00001 1.89956 A34 1.89710 -0.00000 -0.00002 0.00002 -0.00000 1.89710 A35 1.89493 0.00000 -0.00001 -0.00001 -0.00002 1.89491 A36 1.98371 -0.00001 0.00002 -0.00006 -0.00004 1.98367 A37 2.12171 0.00002 -0.00000 0.00011 0.00010 2.12182 A38 2.17764 -0.00001 -0.00001 -0.00005 -0.00006 2.17759 A39 2.08179 0.00003 -0.00005 0.00014 0.00008 2.08188 A40 2.04555 -0.00002 0.00008 -0.00014 -0.00006 2.04549 A41 2.15581 -0.00000 -0.00003 0.00000 -0.00003 2.15579 A42 2.13188 0.00001 -0.00002 0.00004 0.00002 2.13190 A43 2.05461 0.00000 0.00014 -0.00013 0.00001 2.05462 A44 2.09668 -0.00001 -0.00012 0.00009 -0.00003 2.09665 A45 2.00159 -0.00000 0.00002 -0.00003 -0.00001 2.00158 A46 2.07264 0.00002 0.00001 0.00006 0.00007 2.07270 A47 2.20884 -0.00002 -0.00003 -0.00003 -0.00006 2.20878 A48 2.04917 0.00000 -0.00003 0.00005 0.00001 2.04918 A49 2.11213 0.00000 -0.00002 0.00003 0.00001 2.11214 A50 2.12188 -0.00000 0.00005 -0.00007 -0.00002 2.12186 A51 2.06751 -0.00000 -0.00004 0.00002 -0.00002 2.06749 A52 2.12329 0.00000 -0.00005 0.00005 0.00000 2.12329 A53 2.09239 0.00000 0.00009 -0.00007 0.00002 2.09241 A54 1.92820 -0.00001 -0.00000 -0.00008 -0.00009 1.92811 A55 2.14063 0.00001 0.00007 0.00002 0.00009 2.14072 A56 2.21434 0.00000 -0.00007 0.00006 -0.00001 2.21433 A57 1.92203 -0.00000 -0.00004 -0.00000 -0.00004 1.92199 A58 2.11041 0.00000 -0.00005 0.00007 0.00002 2.11043 A59 2.25067 0.00000 0.00008 -0.00006 0.00002 2.25069 A60 2.06933 -0.00001 -0.00005 0.00002 -0.00003 2.06930 A61 2.08622 -0.00000 -0.00003 0.00003 0.00000 2.08623 A62 2.12764 0.00001 0.00007 -0.00005 0.00002 2.12766 A63 2.12623 -0.00003 0.00002 -0.00010 -0.00008 2.12615 A64 2.08060 0.00002 0.00002 0.00004 0.00006 2.08066 A65 2.07635 0.00001 -0.00004 0.00006 0.00002 2.07637 A66 2.00540 0.00002 -0.00004 0.00003 -0.00001 2.00539 A67 2.12212 -0.00002 0.00003 -0.00005 -0.00002 2.12210 A68 2.15563 -0.00001 0.00001 0.00002 0.00003 2.15566 A69 2.10796 -0.00000 0.00002 -0.00003 -0.00001 2.10795 A70 2.09845 0.00001 0.00002 0.00001 0.00002 2.09847 A71 2.07669 -0.00000 -0.00004 0.00003 -0.00001 2.07668 A72 2.10709 -0.00000 0.00004 -0.00005 -0.00001 2.10708 A73 2.07153 0.00001 0.00006 -0.00001 0.00004 2.07157 A74 2.10457 -0.00001 -0.00010 0.00007 -0.00003 2.10454 A75 2.09022 -0.00001 0.00001 -0.00002 -0.00001 2.09021 A76 2.10318 -0.00000 -0.00003 0.00001 -0.00003 2.10316 A77 2.08977 0.00001 0.00003 0.00001 0.00004 2.08980 A78 2.09085 -0.00001 -0.00001 -0.00001 -0.00002 2.09083 A79 2.10284 -0.00000 -0.00002 -0.00000 -0.00002 2.10282 A80 2.08949 0.00001 0.00004 0.00001 0.00004 2.08953 A81 2.09387 0.00002 -0.00001 0.00004 0.00003 2.09390 A82 2.09333 -0.00001 0.00003 -0.00004 -0.00002 2.09331 A83 2.09599 -0.00001 -0.00001 -0.00000 -0.00001 2.09597 A84 3.14058 0.00001 -0.00000 0.00054 0.00054 3.14112 A85 3.14097 -0.00001 0.00003 -0.00035 -0.00031 3.14066 D1 0.00534 -0.00000 -0.00001 -0.00010 -0.00012 0.00523 D2 -3.12054 -0.00000 0.00001 -0.00020 -0.00018 -3.12072 D3 -0.00482 0.00000 0.00006 -0.00000 0.00005 -0.00476 D4 3.12454 0.00000 -0.00001 0.00015 0.00013 3.12467 D5 -2.84162 -0.00001 -0.00070 0.00014 -0.00057 -2.84218 D6 -0.75754 0.00000 -0.00063 0.00007 -0.00056 -0.75811 D7 1.35538 -0.00001 -0.00071 -0.00001 -0.00072 1.35466 D8 3.00275 0.00000 -0.00002 0.00024 0.00022 3.00297 D9 0.01522 -0.00000 -0.00011 0.00010 -0.00001 0.01521 D10 -1.01792 0.00000 0.00040 0.00037 0.00077 -1.01715 D11 1.05841 0.00000 0.00055 0.00020 0.00076 1.05917 D12 3.12850 0.00000 0.00054 0.00028 0.00082 3.12932 D13 1.93382 0.00001 0.00053 0.00054 0.00107 1.93489 D14 -2.27304 0.00001 0.00068 0.00037 0.00106 -2.27198 D15 -0.20295 0.00001 0.00067 0.00045 0.00112 -0.20183 D16 -0.02268 -0.00000 0.00013 -0.00017 -0.00004 -0.02272 D17 3.12502 0.00000 0.00011 -0.00006 0.00005 3.12507 D18 -2.98958 -0.00000 0.00000 -0.00031 -0.00031 -2.98989 D19 0.15812 -0.00000 -0.00002 -0.00020 -0.00022 0.15791 D20 -0.00424 0.00001 -0.00004 0.00018 0.00014 -0.00409 D21 3.12105 0.00001 -0.00006 0.00028 0.00021 3.12127 D22 0.00039 -0.00001 0.00008 -0.00019 -0.00010 0.00029 D23 -3.12588 -0.00000 -0.00004 -0.00009 -0.00013 -3.12601 D24 -0.00333 0.00000 0.00007 -0.00001 0.00006 -0.00327 D25 3.13065 0.00000 0.00003 0.00003 0.00006 3.13071 D26 0.01904 0.00000 -0.00008 0.00016 0.00007 0.01912 D27 -3.12898 -0.00000 -0.00006 0.00003 -0.00003 -3.12901 D28 -0.00967 -0.00000 0.00001 -0.00009 -0.00008 -0.00975 D29 3.13970 -0.00000 0.00004 -0.00013 -0.00008 3.13962 D30 -0.91517 -0.00001 -0.00092 -0.00012 -0.00103 -0.91620 D31 1.23885 -0.00001 -0.00085 -0.00013 -0.00098 1.23787 D32 -2.99389 -0.00001 -0.00079 -0.00025 -0.00104 -2.99493 D33 -2.98513 0.00001 -0.00097 0.00024 -0.00073 -2.98587 D34 -0.83112 0.00001 -0.00091 0.00023 -0.00067 -0.83179 D35 1.21933 0.00001 -0.00084 0.00010 -0.00074 1.21860 D36 1.18991 -0.00001 -0.00091 -0.00010 -0.00100 1.18891 D37 -2.93925 -0.00001 -0.00084 -0.00011 -0.00095 -2.94020 D38 -0.88880 -0.00001 -0.00077 -0.00023 -0.00101 -0.88981 D39 1.24349 -0.00000 0.00031 -0.00012 0.00019 1.24368 D40 -0.83703 0.00000 0.00018 0.00007 0.00025 -0.83679 D41 -2.94574 -0.00000 0.00015 -0.00005 0.00010 -2.94565 D42 -2.98292 -0.00001 0.00027 -0.00026 0.00002 -2.98290 D43 1.21974 -0.00000 0.00014 -0.00006 0.00007 1.21982 D44 -0.88897 -0.00001 0.00011 -0.00018 -0.00008 -0.88904 D45 -0.88117 0.00001 0.00029 0.00008 0.00038 -0.88079 D46 -2.96169 0.00001 0.00016 0.00027 0.00043 -2.96126 D47 1.21279 0.00000 0.00013 0.00015 0.00028 1.21307 D48 -3.04530 0.00001 0.00033 0.00017 0.00050 -3.04480 D49 0.08891 0.00001 0.00028 0.00007 0.00035 0.08926 D50 1.16854 0.00001 0.00040 0.00010 0.00050 1.16904 D51 -1.98044 0.00001 0.00036 0.00000 0.00036 -1.98008 D52 -0.94255 -0.00001 0.00035 -0.00021 0.00015 -0.94240 D53 2.19165 -0.00002 0.00031 -0.00031 0.00000 2.19166 D54 1.11646 0.00000 -0.00002 0.00018 0.00016 1.11662 D55 -0.98091 -0.00000 -0.00001 0.00015 0.00013 -0.98077 D56 -3.07556 0.00000 0.00000 0.00016 0.00016 -3.07539 D57 -1.04861 -0.00000 -0.00013 0.00021 0.00008 -1.04852 D58 3.13722 -0.00000 -0.00012 0.00017 0.00005 3.13727 D59 1.04257 -0.00000 -0.00010 0.00019 0.00008 1.04265 D60 -3.12016 0.00000 -0.00005 0.00030 0.00025 -3.11991 D61 1.06566 0.00000 -0.00004 0.00026 0.00023 1.06589 D62 -1.02899 0.00001 -0.00002 0.00028 0.00026 -1.02873 D63 1.88768 -0.00000 -0.00038 -0.00012 -0.00049 1.88718 D64 -1.23639 -0.00000 -0.00035 -0.00022 -0.00057 -1.23696 D65 -2.23343 0.00000 -0.00034 -0.00004 -0.00039 -2.23382 D66 0.92568 0.00000 -0.00031 -0.00015 -0.00046 0.92522 D67 -0.14616 -0.00001 -0.00049 -0.00005 -0.00054 -0.14670 D68 3.01295 -0.00001 -0.00046 -0.00015 -0.00061 3.01234 D69 -0.00360 0.00000 -0.00010 0.00011 0.00001 -0.00359 D70 3.12967 -0.00000 -0.00008 -0.00003 -0.00011 3.12956 D71 -3.13808 0.00000 -0.00006 0.00021 0.00015 -3.13794 D72 -0.00482 0.00000 -0.00004 0.00007 0.00003 -0.00479 D73 -3.13210 0.00000 0.00008 -0.00002 0.00006 -3.13204 D74 0.01655 0.00000 0.00012 -0.00003 0.00009 0.01665 D75 0.00256 -0.00000 0.00004 -0.00011 -0.00008 0.00249 D76 -3.13198 -0.00000 0.00008 -0.00012 -0.00004 -3.13202 D77 3.13661 -0.00000 0.00003 -0.00013 -0.00010 3.13651 D78 -0.00230 -0.00000 0.00001 -0.00011 -0.00009 -0.00239 D79 0.00318 0.00000 0.00001 0.00000 0.00002 0.00320 D80 -3.13573 0.00000 -0.00000 0.00003 0.00002 -3.13570 D81 0.00113 0.00000 -0.00001 0.00008 0.00007 0.00120 D82 -3.14131 0.00000 -0.00001 0.00005 0.00004 -3.14127 D83 3.13550 0.00000 -0.00005 0.00009 0.00004 3.13553 D84 -0.00694 0.00000 -0.00005 0.00005 0.00001 -0.00694 D85 0.00363 0.00000 -0.00009 0.00010 0.00001 0.00364 D86 -3.12447 -0.00000 -0.00001 -0.00006 -0.00007 -3.12454 D87 3.12850 0.00000 0.00004 0.00000 0.00005 3.12855 D88 0.00040 -0.00000 0.00012 -0.00016 -0.00004 0.00037 D89 -2.95581 -0.00001 -0.00020 -0.00041 -0.00061 -2.95642 D90 0.18863 -0.00001 -0.00023 -0.00028 -0.00051 0.18812 D91 0.20311 -0.00000 -0.00034 -0.00031 -0.00065 0.20247 D92 -2.93563 -0.00000 -0.00037 -0.00017 -0.00055 -2.93617 D93 -3.14130 -0.00000 0.00003 -0.00003 -0.00000 -3.14130 D94 0.00086 -0.00000 0.00002 -0.00004 -0.00002 0.00083 D95 -0.00241 -0.00000 0.00005 -0.00005 -0.00001 -0.00242 D96 3.13974 -0.00000 0.00003 -0.00006 -0.00003 3.13972 D97 3.13924 0.00000 -0.00003 -0.00001 -0.00004 3.13920 D98 -0.00292 -0.00000 -0.00002 -0.00000 -0.00002 -0.00294 D99 -0.00152 0.00000 -0.00004 0.00002 -0.00001 -0.00153 D100 3.13950 -0.00000 -0.00002 0.00003 0.00001 3.13951 D101 -3.12956 -0.00000 -0.00005 0.00007 0.00002 -3.12953 D102 0.02650 -0.00000 -0.00007 0.00004 -0.00004 0.02647 D103 0.00919 -0.00000 -0.00002 -0.00006 -0.00008 0.00911 D104 -3.11793 -0.00000 -0.00004 -0.00010 -0.00014 -3.11807 D105 3.13113 0.00000 0.00005 -0.00007 -0.00002 3.13111 D106 -0.00726 0.00000 0.00005 -0.00006 -0.00000 -0.00726 D107 -0.00769 0.00000 0.00002 0.00006 0.00008 -0.00761 D108 3.13711 0.00000 0.00002 0.00007 0.00009 3.13720 D109 -0.00441 0.00000 0.00000 0.00003 0.00003 -0.00438 D110 -3.13917 -0.00000 -0.00000 -0.00001 -0.00002 -3.13918 D111 3.12289 0.00000 0.00002 0.00007 0.00009 3.12299 D112 -0.01187 0.00000 0.00002 0.00003 0.00004 -0.01182 D113 0.00144 -0.00000 -0.00000 -0.00003 -0.00003 0.00141 D114 -3.13814 0.00000 -0.00001 0.00001 0.00000 -3.13814 D115 3.13977 -0.00000 -0.00000 -0.00004 -0.00005 3.13972 D116 0.00018 -0.00000 -0.00001 0.00000 -0.00001 0.00017 D117 -0.00198 0.00000 0.00002 -0.00000 0.00001 -0.00197 D118 -3.14056 -0.00000 0.00003 -0.00005 -0.00003 -3.14059 D119 3.13283 0.00000 0.00002 0.00004 0.00006 3.13289 D120 -0.00575 0.00000 0.00003 -0.00001 0.00002 -0.00573 D121 0.00346 -0.00000 -0.00002 0.00000 -0.00001 0.00344 D122 -3.14115 0.00000 -0.00003 0.00005 0.00003 -3.14113 D123 -3.14013 -0.00000 -0.00001 -0.00004 -0.00005 -3.14018 D124 -0.00155 -0.00000 -0.00002 0.00001 -0.00001 -0.00157 Item Value Threshold Converged? Maximum Force 0.000048 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.005803 0.000006 NO RMS Displacement 0.001445 0.000004 NO Predicted change in Energy=-9.466235D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748398 -1.667318 2.622803 2 9 0 -3.555591 -0.965439 1.769774 3 9 0 -6.962377 -0.891044 -1.447005 4 8 0 -0.770859 0.249315 -1.225869 5 7 0 -2.106565 1.983555 0.747598 6 7 0 1.548320 -1.081161 0.260014 7 7 0 -1.830251 2.688754 -0.370496 8 7 0 -3.692356 3.487053 0.622939 9 7 0 8.587868 0.985814 -1.724659 10 6 0 -1.492418 -0.227140 -0.115666 11 6 0 -0.878338 -1.597982 0.293596 12 6 0 -1.353044 0.788717 1.046138 13 6 0 -2.971405 -0.419582 -0.464538 14 6 0 -0.803949 -2.547741 -0.903180 15 6 0 0.481414 -1.427827 0.909078 16 6 0 -3.932354 -0.774824 0.481997 17 6 0 -3.422487 -0.233210 -1.772182 18 6 0 2.645141 -0.978513 1.083101 19 6 0 -5.275550 -0.938958 0.184206 20 6 0 -4.760172 -0.388344 -2.123287 21 6 0 -3.225004 2.461580 1.314659 22 6 0 2.398554 -1.258462 2.404628 23 6 0 -5.667538 -0.738593 -1.133098 24 6 0 3.930074 -0.574038 0.500186 25 6 0 -2.809451 3.579213 -0.398207 26 6 0 5.129398 -0.658109 1.223076 27 6 0 3.962132 -0.086210 -0.814958 28 6 0 6.328641 -0.256870 0.656232 29 6 0 5.156649 0.316256 -1.392296 30 6 0 6.347856 0.234732 -0.657482 31 6 0 7.582812 0.648467 -1.246297 32 1 0 -1.543460 -2.020682 1.054319 33 1 0 -0.298050 1.051145 1.155694 34 1 0 -1.723201 0.385519 1.987543 35 1 0 -0.125940 -2.144718 -1.656752 36 1 0 -1.792696 -2.677560 -1.351225 37 1 0 -0.434012 -3.526438 -0.586518 38 1 0 -0.967743 1.202859 -1.299540 39 1 0 -2.689562 0.034512 -2.525289 40 1 0 -5.988980 -1.210685 0.953481 41 1 0 -5.101913 -0.241802 -3.142118 42 1 0 -3.647764 2.040576 2.215877 43 1 0 3.080660 -1.235412 3.243028 44 1 0 -2.878094 4.321205 -1.181428 45 1 0 5.131580 -1.052908 2.234373 46 1 0 3.032603 -0.026972 -1.371351 47 1 0 7.254216 -0.325933 1.218770 48 1 0 5.176403 0.696020 -2.408892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443491 0.000000 3 F 8.753398 4.686085 0.000000 4 O 4.560033 4.266643 6.299540 0.000000 5 N 4.999607 3.441088 6.054627 2.947248 0.000000 6 N 2.562465 5.323784 8.682282 3.058857 4.794622 7 N 5.880869 4.572820 6.349216 2.793714 1.350478 8 N 7.091353 4.599850 5.843409 4.736685 2.188785 9 N 9.348627 12.786010 15.665561 9.400904 11.021725 10 C 3.820285 2.890788 5.668657 1.407199 2.451443 11 C 2.841880 3.122003 6.367494 2.394334 3.813406 12 C 3.596392 2.907220 6.364116 2.406639 1.443799 13 C 4.992539 2.373054 4.137073 2.422695 2.827063 14 C 3.951896 4.149686 6.400517 2.815804 4.995450 15 C 1.750853 4.153554 7.826192 2.989815 4.285002 16 C 5.223890 1.355232 3.593828 3.736404 3.318539 17 C 6.226462 3.619299 3.615150 2.749985 3.604856 18 C 2.538261 6.238652 9.935466 4.302089 5.609378 19 C 6.539512 2.339442 2.347025 4.867499 4.347523 20 C 7.382783 4.115821 2.357916 4.138428 4.572693 21 C 5.877666 3.472877 5.730168 4.167880 1.342003 22 C 1.713995 5.995060 10.129022 5.049661 5.792453 23 C 7.492233 3.597005 1.341039 4.996202 4.860827 24 C 3.977917 7.602646 11.069667 5.075032 6.560754 25 C 7.022170 5.090258 6.191120 3.991128 2.086395 26 C 4.708599 8.707604 12.385258 6.452425 7.717747 27 C 4.964492 7.998127 10.972334 4.762628 6.599589 28 C 6.082424 9.971966 13.471337 7.362162 8.728147 29 C 6.283969 9.356525 12.179136 5.930222 7.753277 30 C 6.762543 10.266949 13.381069 7.141385 8.746991 31 C 8.187919 11.651841 14.627812 8.363227 9.982089 32 H 2.799575 2.382034 6.074320 3.308936 4.055253 33 H 3.261517 3.880114 7.413460 2.557014 2.075249 34 H 3.275132 2.286956 6.393333 3.354329 2.058677 35 H 4.393970 4.989418 6.953600 2.516541 5.171693 36 H 4.823965 3.972379 5.470504 3.102654 5.121480 37 H 3.892835 4.674942 7.092622 3.844287 5.910780 38 H 5.154399 4.562803 6.351520 0.976440 2.469246 39 H 6.420174 4.494160 4.502920 2.327242 3.853627 40 H 6.956105 2.578344 2.609981 5.840372 5.031769 41 H 8.336219 5.200139 2.599279 4.761432 5.390197 42 H 5.765440 3.040334 5.744367 4.830198 2.129410 43 H 2.451667 6.803175 11.089526 6.083556 6.595166 44 H 7.967811 6.092389 6.627174 4.585052 3.127460 45 H 4.443047 8.700026 12.642885 6.964758 7.988826 46 H 4.884833 7.358784 10.032546 3.816258 5.911279 47 H 6.789425 10.842717 14.475400 8.408865 9.652977 48 H 7.107078 9.821885 12.279820 6.080216 8.041318 6 7 8 9 10 6 N 0.000000 7 N 5.101426 0.000000 8 N 6.961680 2.256464 0.000000 9 N 7.600431 10.642883 12.750346 0.000000 10 C 3.180657 2.946440 4.379554 10.279703 0.000000 11 C 2.481310 4.441088 5.821061 10.017904 1.556855 12 C 3.540106 2.417585 3.596178 10.321719 1.549574 13 C 4.624995 3.312526 4.118758 11.712380 1.531714 14 C 3.006169 5.362642 6.862265 10.068122 2.545458 15 C 1.296052 4.891559 6.454323 8.858715 2.527403 16 C 5.493715 4.140285 4.270955 12.834529 2.571078 17 C 5.436705 3.610791 4.432808 12.072154 2.543471 18 C 1.375146 5.965813 7.766396 6.859890 4.372757 19 C 6.825773 5.033694 4.721076 14.125965 3.861178 20 C 6.779174 4.596221 4.868335 13.424507 3.838586 21 C 6.037210 2.199248 1.322305 12.286549 3.503840 22 C 2.313807 6.415965 7.924236 7.771447 4.749228 23 C 7.357087 5.201254 4.984083 14.371504 4.327629 24 C 2.446959 6.677218 8.637648 5.392413 5.468367 25 C 6.414243 1.323827 1.353053 11.763676 4.037664 26 C 3.732369 7.885282 9.765546 4.832456 6.769521 27 C 2.823469 6.438141 8.568952 4.834690 5.500998 28 C 4.867023 8.734894 10.697591 3.509559 7.859114 29 C 4.207486 7.449134 9.613533 3.511700 6.792287 30 C 5.060525 8.543185 10.631224 2.592421 7.872534 31 C 6.455670 9.671378 11.776291 1.163087 9.187209 32 H 3.327570 4.928604 5.927815 10.927284 2.142023 33 H 2.959400 2.712685 4.211745 9.341318 2.162611 34 H 3.979743 3.297984 3.919086 10.975378 2.202749 35 H 2.758314 5.284088 7.045081 9.259336 2.814128 36 H 4.038189 5.455324 6.745997 11.014348 2.760675 37 H 3.259699 6.373755 7.827429 10.151360 3.496754 38 H 3.738921 1.953184 4.041904 9.567525 1.929181 39 H 5.192522 3.525131 4.778805 11.345766 2.703312 40 H 7.570242 5.852655 5.239511 14.982708 4.725410 41 H 7.516956 5.193633 5.483326 13.817610 4.710422 42 H 6.369453 3.226889 2.152147 12.897714 3.901813 43 H 3.357116 7.250771 8.662580 7.742163 5.762854 44 H 7.131371 2.102494 2.148156 11.953585 4.872719 45 H 4.091289 8.321807 10.053349 5.637042 7.076859 46 H 2.444538 5.658995 7.845422 5.657873 4.700280 47 H 5.834966 9.702662 11.606952 3.487561 8.848395 48 H 4.841944 7.564340 9.779405 3.491453 7.112264 11 12 13 14 15 11 C 0.000000 12 C 2.547155 0.000000 13 C 2.518795 2.522146 0.000000 14 C 1.529656 3.902986 3.069094 0.000000 15 C 1.502231 2.880467 3.850369 2.488101 0.000000 16 C 3.168612 3.068510 1.394829 3.853422 4.482205 17 C 3.550033 3.642781 1.395759 3.601244 4.884333 18 C 3.663600 4.371494 5.852622 4.278319 2.216728 19 C 4.447669 4.371938 2.449429 4.875019 5.822978 20 C 4.730031 4.799922 2.439695 4.669407 6.144103 21 C 4.798902 2.524838 3.395724 5.989458 5.387905 22 C 3.912767 4.484520 6.145917 4.781199 2.437371 23 C 5.070547 5.069182 2.796046 5.194264 6.515761 24 C 4.920565 5.483293 6.970292 5.317511 3.576227 25 C 5.568765 3.463253 4.002623 6.466576 6.132638 26 C 6.151437 6.644296 8.278161 6.579991 4.721739 27 C 5.190808 5.699146 6.950386 5.364928 4.109456 28 C 7.339661 7.762317 9.368749 7.652039 5.968680 29 C 6.551916 6.967444 8.213858 6.631022 5.495086 30 C 7.515401 7.906521 9.344195 7.677945 6.295502 31 C 8.888693 9.226291 10.636888 8.981717 7.706263 32 H 1.095337 2.815857 2.628588 2.157885 2.114873 33 H 2.845667 1.092650 3.454710 4.176946 2.610304 34 H 2.741811 1.088958 2.866863 4.219635 3.051498 35 H 2.160759 4.173301 3.534706 1.090869 2.732453 36 H 2.169556 4.237419 2.697042 1.093260 3.441276 37 H 2.165864 4.704333 4.013203 1.093149 2.734772 38 H 3.223474 2.412919 2.710020 3.775041 3.728077 39 H 3.727154 3.887183 2.128927 3.585360 4.897796 40 H 5.167602 5.049564 3.426715 5.667402 6.474189 41 H 5.610877 5.714672 3.426384 5.366814 6.999457 42 H 4.960241 2.863770 3.700602 6.234456 5.548662 43 H 4.950179 5.346135 7.144167 5.831246 3.498631 44 H 6.419618 4.445930 4.795592 7.180663 6.979103 45 H 6.338993 6.844986 8.564088 6.878174 4.849847 46 H 4.531620 5.073806 6.084782 4.614391 3.697475 47 H 8.283265 8.680851 10.363669 8.623986 6.868837 48 H 7.016108 7.387794 8.450554 6.968054 6.128832 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.608045 6.747165 0.000000 19 C 1.385567 2.785566 7.971633 0.000000 20 C 2.760826 1.391670 8.091223 2.427615 0.000000 21 C 3.415842 4.102374 6.807824 4.128719 4.722105 22 C 6.634064 7.237499 1.373175 7.995263 8.515074 23 C 2.370804 2.388325 8.606378 1.388917 1.387970 24 C 7.865012 7.703244 1.467802 9.218271 9.079508 25 C 4.581846 4.098559 7.260835 5.180224 4.745811 26 C 9.092753 9.071209 2.508741 10.460453 10.443875 27 C 8.029893 7.447850 2.476549 9.330610 8.825055 28 C 10.275536 10.048992 3.777718 11.633800 11.432620 29 C 9.344164 8.605103 3.756553 10.625051 9.968659 30 C 10.392320 9.844852 4.267515 11.712795 11.221635 31 C 11.730806 11.053077 5.696819 13.034713 12.417462 32 H 2.754365 3.836001 4.316402 3.981925 4.807176 33 H 4.122644 4.470361 3.575913 5.447918 5.721397 34 H 2.914348 4.172042 4.664870 4.198268 5.169235 35 H 4.575986 3.812402 4.067643 5.600131 4.977812 36 H 3.399889 2.967873 5.339204 4.184562 3.826553 37 H 4.577280 4.602405 4.331366 5.543425 5.561021 38 H 3.984222 2.882959 4.846473 5.034490 4.194402 39 H 3.353107 1.084446 6.519644 3.869927 2.151241 40 H 2.154526 3.869312 8.638215 1.083790 3.413607 41 H 3.845282 2.167319 8.855059 3.403029 1.084564 42 H 3.318705 4.596244 7.070979 3.956639 5.095630 43 H 7.551013 8.273310 2.218323 8.903400 9.539052 44 H 5.463329 4.624721 7.982558 5.939871 5.158408 45 H 9.235965 9.481374 2.741047 10.607758 10.829479 46 H 7.246020 6.470810 2.660807 8.501582 7.837305 47 H 11.219790 11.088119 4.657020 12.587342 12.470717 48 H 9.669027 8.672357 4.626593 10.892229 9.999648 21 22 23 24 25 21 C 0.000000 22 C 6.830164 0.000000 23 C 4.711538 8.823129 0.000000 24 C 7.814952 2.537890 9.736984 0.000000 25 C 2.087031 7.640831 5.229930 7.967296 0.000000 26 C 8.918345 3.035457 11.051328 1.402860 9.143784 27 C 7.917160 3.766255 9.656985 1.403070 7.711248 28 C 9.954679 4.416521 12.138454 2.424473 9.966549 29 C 9.065436 4.950096 10.878553 2.424582 8.665671 30 C 10.024362 5.215662 12.064131 2.799995 9.752387 31 C 11.254099 6.621341 13.323232 4.229328 10.830866 32 H 4.794376 4.236011 4.841133 5.688534 5.922110 33 H 3.252946 3.763746 6.105173 4.576891 3.887528 34 H 2.649191 4.457072 5.153623 5.923892 4.131758 35 H 6.296941 4.863469 5.741142 4.854964 6.445817 36 H 5.963992 5.804037 4.338384 6.372019 6.410089 37 H 6.874624 4.702563 5.954882 5.379855 7.494561 38 H 3.676091 5.577716 5.087731 5.512258 3.138686 39 H 4.574118 7.201721 3.377014 7.303658 4.135669 40 H 4.610373 8.512275 2.163332 9.949795 5.905894 41 H 5.540210 9.383869 2.145436 9.744411 5.233029 42 H 1.080816 6.890373 4.797801 8.197769 3.146999 43 H 7.559613 1.081071 9.794298 2.946540 8.434015 44 H 3.131933 8.475582 5.777966 8.552331 1.081064 45 H 9.112080 2.746028 11.316343 2.163409 9.562793 46 H 7.250186 4.022015 8.732447 2.146482 6.934060 47 H 10.844052 5.084616 13.140521 3.409962 10.915227 48 H 9.357653 5.891215 11.012576 3.410149 8.725224 26 27 28 29 30 26 C 0.000000 27 C 2.417262 0.000000 28 C 1.385817 2.791754 0.000000 29 C 2.791110 1.386424 2.428683 0.000000 30 C 2.412115 2.412360 1.402813 1.401988 0.000000 31 C 3.718088 3.719561 2.451977 2.453150 1.429334 32 H 6.812644 6.127635 8.077096 7.505909 8.383914 33 H 5.690630 4.829719 6.772990 6.065151 6.937016 34 H 6.973642 6.356063 8.186404 7.665536 8.494754 35 H 6.174301 4.653859 7.111644 5.833702 6.969244 36 H 7.656408 6.334092 8.708946 7.566903 8.673598 37 H 6.515633 5.586898 7.613671 6.831623 7.755332 38 H 6.855794 5.118611 7.693703 6.188929 7.407259 39 H 8.698626 6.869122 9.567391 7.932597 9.230586 40 H 11.135365 10.169387 12.358070 11.491704 12.525252 41 H 11.131395 9.359316 12.045134 10.421680 11.725941 42 H 9.236186 8.462841 10.355646 9.670051 10.556025 43 H 2.934419 4.308700 4.265963 5.310708 5.296212 44 H 9.731142 8.145446 10.445081 8.980043 10.104055 45 H 1.085630 3.405955 2.134751 3.876591 3.391190 46 H 3.394986 1.084945 3.876572 2.151700 3.401323 47 H 2.150630 3.877027 1.085315 3.410258 2.157813 48 H 3.876475 2.151039 3.410371 1.085393 2.156971 31 32 33 34 35 31 C 0.000000 32 H 9.782946 0.000000 33 H 8.248617 3.316239 0.000000 34 H 9.855391 2.587087 1.779350 0.000000 35 H 8.209459 3.061805 4.260636 4.715319 0.000000 36 H 9.948548 2.506042 4.735171 4.531518 1.776328 37 H 9.062815 2.488075 4.899801 4.857078 1.774671 38 H 8.568674 4.032780 2.549447 3.470400 3.470231 39 H 10.369881 4.283802 4.505831 4.628468 3.474990 40 H 13.874040 4.519835 6.127271 4.670549 6.485443 41 H 12.856476 5.782481 6.574192 6.174355 5.530615 42 H 11.834291 4.719229 3.650144 2.548586 6.702028 43 H 6.631169 5.175865 4.582683 5.223097 5.925957 44 H 11.087099 6.855607 4.776198 5.183221 7.043327 45 H 4.584569 6.847282 5.922117 7.008425 6.631322 46 H 4.601767 5.549695 4.317585 5.836951 3.813489 47 H 2.670952 8.960933 7.677046 9.038318 8.126704 48 H 2.672955 8.033110 6.542325 8.187160 6.062207 36 37 38 39 40 36 H 0.000000 37 H 1.775216 0.000000 38 H 3.967476 4.812433 0.000000 39 H 3.088386 4.639687 2.414986 0.000000 40 H 5.007213 6.212244 6.009502 4.953636 0.000000 41 H 4.482313 6.253736 4.751158 2.505247 4.301111 42 H 6.198895 7.012364 4.499160 5.236515 4.200670 43 H 6.851025 5.680417 6.555124 8.257218 9.354197 44 H 7.084464 8.240931 3.658890 4.496359 6.696063 45 H 7.965024 6.712049 7.401268 9.219931 11.195197 46 H 5.505409 4.987950 4.185739 5.837682 9.391218 47 H 9.694413 8.521218 8.733825 10.631398 13.275368 48 H 7.814605 7.254444 6.264031 7.894591 11.815534 41 42 43 44 45 41 H 0.000000 42 H 6.002659 0.000000 43 H 10.426498 7.553729 0.000000 44 H 5.441573 4.163573 9.271383 0.000000 45 H 11.588310 9.308430 2.292807 10.232481 0.000000 46 H 8.327792 7.859406 4.770234 7.340235 4.296451 47 H 13.103372 11.200346 4.726874 11.402655 2.462828 48 H 10.347025 10.052972 6.329831 8.917598 4.961921 46 47 48 46 H 0.000000 47 H 4.961867 0.000000 48 H 2.488993 4.303676 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864596 0.0631616 0.0603783 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.5756081099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.5212532453 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000007 0.000020 -0.000164 Rot= 1.000000 0.000002 0.000002 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3031 379. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 1331 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377379 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006447 -0.000001661 0.000008591 2 9 0.000005978 -0.000000469 -0.000009928 3 9 -0.000003122 -0.000001225 -0.000000809 4 8 0.000021156 -0.000027483 -0.000007469 5 7 -0.000008268 -0.000004863 -0.000021558 6 7 0.000008171 0.000006319 -0.000019046 7 7 -0.000000456 0.000004749 0.000024496 8 7 -0.000034742 0.000019460 -0.000004454 9 7 0.000024261 -0.000006755 0.000002907 10 6 0.000013668 0.000000428 -0.000010189 11 6 -0.000015931 -0.000006419 0.000007563 12 6 0.000012351 -0.000011889 0.000011509 13 6 -0.000001817 -0.000008995 0.000014658 14 6 0.000000873 0.000010756 0.000002849 15 6 -0.000003108 0.000007813 -0.000001560 16 6 0.000002449 -0.000000657 0.000002222 17 6 -0.000002368 -0.000005612 -0.000005588 18 6 -0.000000179 -0.000008956 -0.000003776 19 6 0.000004185 -0.000001599 0.000005073 20 6 0.000004882 0.000006181 -0.000002626 21 6 0.000024302 0.000024258 -0.000004251 22 6 -0.000008428 0.000000213 -0.000001259 23 6 -0.000001435 0.000002680 0.000003520 24 6 -0.000010276 0.000004783 0.000001227 25 6 -0.000000108 -0.000009257 0.000023049 26 6 0.000000273 -0.000005846 0.000013550 27 6 0.000002256 -0.000003896 -0.000003429 28 6 0.000014404 -0.000001287 0.000003551 29 6 -0.000002738 0.000005672 -0.000018655 30 6 0.000013317 -0.000010481 0.000014571 31 6 -0.000044828 0.000013859 -0.000013225 32 1 -0.000005710 0.000003045 -0.000005293 33 1 -0.000000647 -0.000004621 0.000008774 34 1 -0.000001483 0.000002818 0.000001610 35 1 0.000001028 -0.000000850 -0.000006264 36 1 0.000001404 0.000002590 0.000002426 37 1 -0.000000276 0.000002784 0.000001960 38 1 -0.000013429 0.000006963 -0.000006475 39 1 -0.000004087 0.000000537 -0.000001164 40 1 -0.000001610 0.000000341 0.000000962 41 1 0.000000327 0.000001405 -0.000001155 42 1 0.000004612 -0.000000586 -0.000005818 43 1 -0.000004097 -0.000003294 0.000001989 44 1 0.000000697 -0.000003245 0.000004204 45 1 0.000002845 0.000003765 -0.000007687 46 1 0.000004139 0.000001839 -0.000000196 47 1 -0.000002728 -0.000002066 -0.000000192 48 1 -0.000002156 -0.000001248 0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044828 RMS 0.000009800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054981 RMS 0.000008675 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -8.01D-08 DEPred=-9.47D-08 R= 8.47D-01 Trust test= 8.47D-01 RLast= 4.47D-03 DXMaxT set to 1.94D-01 ITU= 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00357 0.00369 0.00508 0.00699 0.00863 Eigenvalues --- 0.01001 0.01181 0.01312 0.01500 0.01686 Eigenvalues --- 0.01694 0.01714 0.01785 0.01840 0.01987 Eigenvalues --- 0.02058 0.02062 0.02123 0.02125 0.02132 Eigenvalues --- 0.02166 0.02167 0.02177 0.02180 0.02192 Eigenvalues --- 0.02198 0.02202 0.02222 0.02229 0.02244 Eigenvalues --- 0.02255 0.02263 0.02399 0.02417 0.02506 Eigenvalues --- 0.02547 0.02629 0.02741 0.03998 0.04856 Eigenvalues --- 0.05163 0.05483 0.05646 0.05700 0.05894 Eigenvalues --- 0.06137 0.06586 0.07955 0.09203 0.12696 Eigenvalues --- 0.14586 0.15907 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16010 0.16027 0.16047 0.16233 0.16819 Eigenvalues --- 0.17324 0.18962 0.20467 0.21915 0.22301 Eigenvalues --- 0.22507 0.23090 0.23284 0.23621 0.24024 Eigenvalues --- 0.24139 0.24504 0.24717 0.24914 0.24975 Eigenvalues --- 0.25000 0.25013 0.25062 0.25247 0.27323 Eigenvalues --- 0.27580 0.28288 0.28974 0.29363 0.29460 Eigenvalues --- 0.31973 0.32813 0.33512 0.34205 0.34381 Eigenvalues --- 0.34450 0.34495 0.34520 0.34813 0.35314 Eigenvalues --- 0.35339 0.35352 0.35378 0.35432 0.35457 Eigenvalues --- 0.35549 0.35844 0.35887 0.35898 0.36077 Eigenvalues --- 0.36946 0.40389 0.41140 0.41531 0.42198 Eigenvalues --- 0.42846 0.43446 0.44647 0.45254 0.45468 Eigenvalues --- 0.46457 0.46705 0.47210 0.47358 0.47592 Eigenvalues --- 0.47673 0.47966 0.48775 0.49335 0.52244 Eigenvalues --- 0.52860 0.53021 0.55112 0.56279 0.60667 Eigenvalues --- 0.62274 0.65418 1.26054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.37782460D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03342 0.38530 -0.23247 -0.08359 -0.05537 RFO-DIIS coefs: -0.00171 -0.01265 -0.03293 Iteration 1 RMS(Cart)= 0.00075541 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30863 0.00000 -0.00010 0.00006 -0.00004 3.30859 R2 3.23898 -0.00001 0.00001 -0.00001 -0.00000 3.23898 R3 2.56102 -0.00001 -0.00005 0.00002 -0.00002 2.56099 R4 2.53420 0.00000 0.00006 -0.00005 0.00001 2.53421 R5 2.65922 0.00001 0.00009 -0.00007 0.00002 2.65924 R6 1.84520 0.00001 0.00002 -0.00000 0.00002 1.84522 R7 2.55203 -0.00002 0.00006 -0.00008 -0.00002 2.55202 R8 2.72839 0.00003 0.00003 0.00001 0.00004 2.72842 R9 2.53602 0.00001 -0.00008 0.00007 -0.00001 2.53601 R10 2.44918 0.00001 0.00003 -0.00001 0.00002 2.44920 R11 2.59865 0.00000 -0.00001 0.00001 -0.00001 2.59864 R12 2.50167 0.00001 -0.00001 0.00002 0.00001 2.50168 R13 2.49879 0.00001 0.00008 -0.00007 0.00001 2.49881 R14 2.55690 -0.00001 -0.00001 -0.00001 -0.00001 2.55689 R15 2.19792 0.00002 -0.00001 0.00001 0.00000 2.19792 R16 2.94203 -0.00002 -0.00007 0.00002 -0.00005 2.94198 R17 2.92827 0.00003 -0.00005 0.00009 0.00004 2.92831 R18 2.89452 -0.00000 -0.00009 0.00010 0.00001 2.89453 R19 2.89063 -0.00001 0.00002 -0.00002 0.00001 2.89064 R20 2.83880 -0.00001 0.00005 -0.00004 0.00001 2.83882 R21 2.06989 -0.00000 0.00003 -0.00003 0.00000 2.06989 R22 2.06481 -0.00000 -0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00001 -0.00002 -0.00000 2.05783 R24 2.63584 -0.00001 -0.00001 0.00003 0.00002 2.63587 R25 2.63760 0.00001 -0.00005 0.00004 -0.00000 2.63760 R26 2.06144 0.00000 -0.00001 0.00002 0.00000 2.06145 R27 2.06596 -0.00000 0.00001 -0.00002 -0.00001 2.06595 R28 2.06575 -0.00000 0.00000 -0.00001 -0.00001 2.06575 R29 2.61834 -0.00000 0.00001 -0.00002 -0.00001 2.61833 R30 2.62987 -0.00000 0.00004 -0.00003 0.00001 2.62989 R31 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59492 0.00001 0.00001 0.00000 0.00001 2.59493 R33 2.77374 -0.00000 0.00001 0.00001 0.00001 2.77376 R34 2.62467 0.00000 -0.00000 0.00002 0.00001 2.62469 R35 2.04807 0.00000 -0.00001 0.00001 0.00000 2.04807 R36 2.62288 0.00001 -0.00003 0.00002 -0.00001 2.62287 R37 2.04953 0.00000 -0.00001 0.00001 0.00000 2.04953 R38 2.04245 -0.00001 0.00002 -0.00002 -0.00001 2.04244 R39 2.04293 -0.00000 -0.00000 0.00000 0.00000 2.04293 R40 2.65102 0.00001 -0.00000 0.00002 0.00002 2.65104 R41 2.65142 0.00001 -0.00002 0.00004 0.00002 2.65144 R42 2.04291 -0.00000 0.00002 -0.00003 -0.00000 2.04291 R43 2.61881 0.00000 -0.00001 -0.00000 -0.00001 2.61880 R44 2.05154 -0.00001 0.00001 -0.00002 -0.00001 2.05154 R45 2.61996 -0.00000 0.00002 -0.00003 -0.00001 2.61995 R46 2.05025 -0.00000 0.00001 -0.00001 -0.00001 2.05024 R47 2.65093 0.00001 -0.00000 0.00003 0.00002 2.65096 R48 2.05095 -0.00000 0.00000 0.00000 0.00000 2.05095 R49 2.64937 0.00001 -0.00002 0.00002 0.00000 2.64938 R50 2.05110 -0.00000 -0.00000 0.00001 0.00000 2.05110 R51 2.70105 -0.00001 0.00002 -0.00004 -0.00002 2.70103 A1 1.56038 -0.00000 0.00005 -0.00004 0.00001 1.56040 A2 1.86166 -0.00000 0.00006 -0.00012 -0.00007 1.86159 A3 2.09042 0.00002 0.00008 0.00001 0.00009 2.09051 A4 1.91172 -0.00002 -0.00001 -0.00000 -0.00001 1.91171 A5 2.26838 -0.00000 -0.00006 0.00003 -0.00002 2.26836 A6 1.95713 -0.00001 0.00002 -0.00003 -0.00001 1.95713 A7 1.78977 0.00000 0.00013 -0.00014 -0.00000 1.78977 A8 1.78953 -0.00003 0.00018 -0.00021 -0.00003 1.78950 A9 1.87892 -0.00000 0.00001 -0.00008 -0.00007 1.87885 A10 1.90015 0.00002 0.00007 -0.00004 0.00003 1.90018 A11 1.93687 -0.00000 0.00006 -0.00000 0.00006 1.93693 A12 1.92269 -0.00002 0.00001 -0.00002 -0.00001 1.92268 A13 1.90721 -0.00001 0.00001 -0.00003 -0.00002 1.90719 A14 1.91769 0.00001 -0.00015 0.00016 0.00001 1.91770 A15 1.93930 0.00000 0.00005 -0.00003 0.00002 1.93933 A16 1.94442 -0.00000 0.00007 -0.00008 -0.00001 1.94442 A17 1.85757 -0.00000 0.00000 0.00001 0.00001 1.85758 A18 1.92502 0.00000 0.00003 -0.00003 -0.00000 1.92502 A19 1.91059 0.00000 -0.00009 0.00007 -0.00001 1.91058 A20 1.88473 0.00000 -0.00007 0.00006 -0.00001 1.88472 A21 1.91831 0.00005 -0.00002 0.00012 0.00010 1.91840 A22 1.90275 -0.00001 0.00007 -0.00004 0.00003 1.90278 A23 1.88364 -0.00002 -0.00007 -0.00002 -0.00010 1.88355 A24 1.89597 -0.00001 0.00006 -0.00003 0.00003 1.89600 A25 1.95504 -0.00001 -0.00007 0.00002 -0.00005 1.95499 A26 1.90758 0.00000 0.00004 -0.00006 -0.00001 1.90756 A27 2.14439 -0.00002 -0.00016 0.00011 -0.00005 2.14434 A28 2.10443 0.00001 0.00011 -0.00007 0.00004 2.10447 A29 2.03434 0.00000 0.00005 -0.00004 0.00001 2.03435 A30 1.91910 0.00001 -0.00000 0.00003 0.00003 1.91913 A31 1.92878 -0.00000 0.00002 -0.00003 -0.00001 1.92877 A32 1.92379 -0.00001 0.00002 -0.00004 -0.00002 1.92377 A33 1.89956 -0.00000 -0.00001 0.00001 0.00000 1.89957 A34 1.89710 -0.00000 -0.00002 0.00002 0.00000 1.89710 A35 1.89491 0.00000 -0.00001 0.00001 0.00000 1.89491 A36 1.98367 0.00001 -0.00003 0.00003 0.00000 1.98367 A37 2.12182 -0.00001 0.00005 -0.00002 0.00002 2.12184 A38 2.17759 0.00000 -0.00001 -0.00001 -0.00003 2.17756 A39 2.08188 -0.00001 -0.00006 0.00006 -0.00001 2.08187 A40 2.04549 0.00001 0.00009 -0.00008 0.00002 2.04551 A41 2.15579 0.00000 -0.00003 0.00002 -0.00001 2.15577 A42 2.13190 -0.00000 -0.00002 0.00002 -0.00000 2.13190 A43 2.05462 0.00000 0.00005 -0.00003 0.00003 2.05464 A44 2.09665 -0.00000 -0.00003 0.00001 -0.00002 2.09662 A45 2.00158 0.00000 0.00001 -0.00000 0.00000 2.00159 A46 2.07270 -0.00000 0.00001 0.00000 0.00002 2.07272 A47 2.20878 -0.00000 -0.00002 -0.00000 -0.00002 2.20876 A48 2.04918 -0.00000 -0.00002 0.00001 -0.00000 2.04918 A49 2.11214 0.00000 -0.00001 0.00002 0.00001 2.11215 A50 2.12186 0.00000 0.00002 -0.00003 -0.00001 2.12185 A51 2.06749 -0.00000 -0.00002 0.00001 -0.00001 2.06748 A52 2.12329 -0.00000 -0.00002 0.00002 -0.00001 2.12328 A53 2.09241 0.00000 0.00004 -0.00003 0.00002 2.09243 A54 1.92811 0.00003 -0.00010 0.00013 0.00002 1.92813 A55 2.14072 -0.00002 0.00009 -0.00008 0.00001 2.14074 A56 2.21433 -0.00001 0.00001 -0.00005 -0.00003 2.21430 A57 1.92199 0.00001 -0.00005 0.00004 -0.00001 1.92198 A58 2.11043 -0.00001 0.00000 -0.00002 -0.00002 2.11041 A59 2.25069 0.00000 0.00004 -0.00001 0.00003 2.25072 A60 2.06930 0.00000 -0.00003 0.00001 -0.00002 2.06928 A61 2.08623 -0.00000 -0.00001 0.00001 0.00000 2.08623 A62 2.12766 -0.00000 0.00004 -0.00002 0.00002 2.12768 A63 2.12615 0.00000 0.00000 -0.00002 -0.00002 2.12614 A64 2.08066 -0.00000 0.00002 -0.00000 0.00002 2.08068 A65 2.07637 0.00000 -0.00002 0.00002 0.00000 2.07637 A66 2.00539 0.00002 -0.00020 0.00023 0.00002 2.00542 A67 2.12210 -0.00001 0.00010 -0.00012 -0.00002 2.12208 A68 2.15566 -0.00001 0.00011 -0.00011 -0.00000 2.15566 A69 2.10795 -0.00000 0.00001 -0.00001 -0.00000 2.10795 A70 2.09847 0.00000 0.00000 0.00001 0.00002 2.09849 A71 2.07668 -0.00000 -0.00001 -0.00000 -0.00002 2.07666 A72 2.10708 0.00000 0.00001 -0.00001 0.00001 2.10708 A73 2.07157 0.00000 0.00002 -0.00001 0.00002 2.07158 A74 2.10454 -0.00000 -0.00004 0.00001 -0.00002 2.10451 A75 2.09021 -0.00001 0.00002 -0.00002 -0.00001 2.09020 A76 2.10316 -0.00000 -0.00002 0.00000 -0.00001 2.10314 A77 2.08980 0.00001 0.00000 0.00002 0.00002 2.08982 A78 2.09083 -0.00001 0.00001 -0.00002 -0.00001 2.09082 A79 2.10282 0.00000 -0.00002 0.00001 -0.00001 2.10281 A80 2.08953 0.00001 0.00001 0.00002 0.00002 2.08956 A81 2.09390 0.00001 -0.00002 0.00004 0.00002 2.09392 A82 2.09331 0.00000 0.00002 -0.00001 0.00001 2.09332 A83 2.09597 -0.00001 -0.00000 -0.00002 -0.00003 2.09595 A84 3.14112 -0.00004 -0.00003 -0.00097 -0.00100 3.14012 A85 3.14066 0.00001 0.00005 0.00033 0.00037 3.14103 D1 0.00523 0.00000 0.00009 -0.00006 0.00002 0.00525 D2 -3.12072 0.00000 -0.00006 0.00003 -0.00003 -3.12075 D3 -0.00476 -0.00000 0.00003 -0.00007 -0.00005 -0.00481 D4 3.12467 0.00000 0.00001 0.00003 0.00004 3.12471 D5 -2.84218 -0.00001 -0.00074 0.00011 -0.00063 -2.84281 D6 -0.75811 -0.00002 -0.00069 0.00002 -0.00066 -0.75877 D7 1.35466 0.00000 -0.00079 0.00019 -0.00059 1.35406 D8 3.00297 0.00000 0.00009 0.00012 0.00021 3.00317 D9 0.01521 -0.00001 -0.00001 -0.00013 -0.00015 0.01506 D10 -1.01715 -0.00001 0.00027 -0.00011 0.00016 -1.01698 D11 1.05917 0.00000 0.00037 -0.00010 0.00028 1.05944 D12 3.12932 -0.00001 0.00042 -0.00019 0.00022 3.12955 D13 1.93489 0.00000 0.00040 0.00020 0.00060 1.93549 D14 -2.27198 0.00001 0.00051 0.00021 0.00072 -2.27126 D15 -0.20183 -0.00000 0.00055 0.00012 0.00067 -0.20116 D16 -0.02272 0.00001 0.00003 0.00016 0.00020 -0.02253 D17 3.12507 0.00000 0.00003 0.00007 0.00010 3.12518 D18 -2.98989 -0.00000 -0.00010 -0.00012 -0.00022 -2.99011 D19 0.15791 -0.00001 -0.00010 -0.00021 -0.00031 0.15759 D20 -0.00409 -0.00000 -0.00017 0.00018 0.00001 -0.00408 D21 3.12127 0.00000 -0.00002 0.00008 0.00006 3.12133 D22 0.00029 -0.00000 0.00020 -0.00025 -0.00005 0.00024 D23 -3.12601 -0.00000 0.00002 -0.00007 -0.00005 -3.12607 D24 -0.00327 0.00000 -0.00001 0.00006 0.00006 -0.00321 D25 3.13071 0.00000 0.00001 0.00008 0.00009 3.13080 D26 0.01912 -0.00001 -0.00003 -0.00012 -0.00015 0.01897 D27 -3.12901 -0.00000 -0.00003 -0.00002 -0.00005 -3.12906 D28 -0.00975 0.00000 0.00002 0.00003 0.00006 -0.00970 D29 3.13962 0.00000 0.00000 0.00002 0.00002 3.13964 D30 -0.91620 0.00001 -0.00009 0.00007 -0.00003 -0.91623 D31 1.23787 0.00001 0.00003 -0.00005 -0.00002 1.23785 D32 -2.99493 0.00001 -0.00002 -0.00001 -0.00003 -2.99496 D33 -2.98587 -0.00000 -0.00019 0.00017 -0.00002 -2.98589 D34 -0.83179 -0.00001 -0.00007 0.00005 -0.00001 -0.83181 D35 1.21860 -0.00000 -0.00011 0.00009 -0.00002 1.21857 D36 1.18891 0.00000 -0.00001 0.00000 -0.00001 1.18890 D37 -2.94020 0.00000 0.00011 -0.00012 -0.00001 -2.94021 D38 -0.88981 0.00000 0.00006 -0.00008 -0.00002 -0.88983 D39 1.24368 0.00001 0.00009 0.00003 0.00012 1.24380 D40 -0.83679 -0.00000 -0.00002 0.00002 0.00000 -0.83678 D41 -2.94565 0.00001 -0.00006 0.00009 0.00003 -2.94561 D42 -2.98290 0.00001 0.00015 -0.00010 0.00005 -2.98285 D43 1.21982 -0.00000 0.00004 -0.00011 -0.00007 1.21975 D44 -0.88904 0.00001 -0.00001 -0.00003 -0.00004 -0.88908 D45 -0.88079 -0.00001 0.00007 -0.00004 0.00002 -0.88077 D46 -2.96126 -0.00002 -0.00004 -0.00005 -0.00009 -2.96135 D47 1.21307 -0.00001 -0.00009 0.00002 -0.00006 1.21301 D48 -3.04480 -0.00001 0.00004 -0.00010 -0.00006 -3.04487 D49 0.08926 -0.00001 0.00001 -0.00005 -0.00004 0.08922 D50 1.16904 -0.00001 -0.00001 0.00001 -0.00000 1.16904 D51 -1.98008 -0.00000 -0.00004 0.00006 0.00002 -1.98006 D52 -0.94240 0.00001 0.00007 -0.00005 0.00002 -0.94239 D53 2.19166 0.00001 0.00004 -0.00000 0.00004 2.19170 D54 1.11662 -0.00000 0.00002 -0.00001 0.00002 1.11663 D55 -0.98077 -0.00000 0.00002 -0.00002 0.00000 -0.98077 D56 -3.07539 0.00000 0.00001 0.00001 0.00002 -3.07537 D57 -1.04852 0.00000 -0.00012 0.00013 0.00001 -1.04851 D58 3.13727 0.00000 -0.00012 0.00012 -0.00000 3.13727 D59 1.04265 0.00000 -0.00013 0.00015 0.00002 1.04267 D60 -3.11991 -0.00000 0.00001 0.00003 0.00003 -3.11987 D61 1.06589 -0.00000 0.00000 0.00001 0.00002 1.06590 D62 -1.02873 -0.00000 -0.00001 0.00005 0.00004 -1.02869 D63 1.88718 -0.00000 -0.00040 -0.00005 -0.00045 1.88673 D64 -1.23696 -0.00000 -0.00057 0.00006 -0.00051 -1.23747 D65 -2.23382 -0.00000 -0.00027 -0.00016 -0.00043 -2.23425 D66 0.92522 -0.00000 -0.00044 -0.00006 -0.00049 0.92473 D67 -0.14670 0.00000 -0.00040 -0.00006 -0.00046 -0.14716 D68 3.01234 -0.00000 -0.00057 0.00005 -0.00052 3.01182 D69 -0.00359 -0.00000 -0.00008 0.00006 -0.00002 -0.00361 D70 3.12956 0.00000 -0.00002 0.00000 -0.00001 3.12954 D71 -3.13794 -0.00000 -0.00005 0.00001 -0.00004 -3.13798 D72 -0.00479 -0.00000 0.00001 -0.00005 -0.00004 -0.00482 D73 -3.13204 0.00000 -0.00002 0.00004 0.00002 -3.13202 D74 0.01665 -0.00000 -0.00000 0.00001 0.00001 0.01666 D75 0.00249 0.00000 -0.00004 0.00008 0.00004 0.00253 D76 -3.13202 0.00000 -0.00002 0.00006 0.00003 -3.13198 D77 3.13651 0.00000 0.00008 -0.00007 0.00001 3.13652 D78 -0.00239 0.00000 0.00006 -0.00005 0.00001 -0.00238 D79 0.00320 -0.00000 0.00002 -0.00001 0.00001 0.00321 D80 -3.13570 -0.00000 -0.00000 0.00001 0.00000 -3.13570 D81 0.00120 -0.00000 0.00004 -0.00006 -0.00002 0.00118 D82 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13553 -0.00000 0.00002 -0.00003 -0.00001 3.13553 D84 -0.00694 0.00000 -0.00002 0.00002 0.00001 -0.00693 D85 0.00364 0.00000 -0.00013 0.00019 0.00006 0.00371 D86 -3.12454 0.00000 -0.00011 0.00008 -0.00003 -3.12457 D87 3.12855 0.00000 0.00007 -0.00000 0.00007 3.12861 D88 0.00037 -0.00000 0.00009 -0.00012 -0.00003 0.00034 D89 -2.95642 -0.00000 -0.00020 -0.00025 -0.00045 -2.95687 D90 0.18812 -0.00001 -0.00015 -0.00031 -0.00046 0.18766 D91 0.20247 -0.00000 -0.00041 -0.00005 -0.00045 0.20201 D92 -2.93617 -0.00000 -0.00036 -0.00011 -0.00047 -2.93664 D93 -3.14130 -0.00000 0.00006 -0.00007 -0.00001 -3.14131 D94 0.00083 0.00000 -0.00002 0.00004 0.00002 0.00085 D95 -0.00242 -0.00000 0.00008 -0.00009 -0.00001 -0.00242 D96 3.13972 0.00000 0.00000 0.00002 0.00002 3.13974 D97 3.13920 0.00000 -0.00009 0.00011 0.00002 3.13921 D98 -0.00294 0.00000 -0.00001 -0.00000 -0.00001 -0.00295 D99 -0.00153 0.00000 -0.00005 0.00005 0.00000 -0.00153 D100 3.13951 -0.00000 0.00003 -0.00006 -0.00003 3.13949 D101 -3.12953 -0.00000 0.00001 -0.00005 -0.00004 -3.12958 D102 0.02647 -0.00000 -0.00002 -0.00006 -0.00007 0.02639 D103 0.00911 0.00000 -0.00004 0.00001 -0.00003 0.00909 D104 -3.11807 -0.00000 -0.00007 0.00001 -0.00006 -3.11813 D105 3.13111 0.00000 -0.00001 0.00005 0.00004 3.13115 D106 -0.00726 0.00000 0.00000 0.00005 0.00005 -0.00721 D107 -0.00761 -0.00000 0.00004 -0.00001 0.00003 -0.00759 D108 3.13720 -0.00000 0.00005 -0.00002 0.00003 3.13723 D109 -0.00438 0.00000 0.00002 -0.00000 0.00002 -0.00436 D110 -3.13918 -0.00000 -0.00001 0.00000 -0.00001 -3.13919 D111 3.12299 0.00000 0.00004 0.00001 0.00005 3.12303 D112 -0.01182 0.00000 0.00002 0.00001 0.00002 -0.01180 D113 0.00141 -0.00000 -0.00001 -0.00000 -0.00001 0.00140 D114 -3.13814 -0.00000 0.00000 -0.00001 -0.00000 -3.13814 D115 3.13972 -0.00000 -0.00002 0.00000 -0.00002 3.13970 D116 0.00017 -0.00000 -0.00001 -0.00000 -0.00001 0.00016 D117 -0.00197 -0.00000 0.00001 -0.00001 -0.00000 -0.00197 D118 -3.14059 -0.00000 -0.00001 -0.00000 -0.00001 -3.14060 D119 3.13289 -0.00000 0.00004 -0.00002 0.00002 3.13291 D120 -0.00573 -0.00000 0.00001 -0.00001 0.00001 -0.00572 D121 0.00344 0.00000 -0.00001 0.00002 0.00000 0.00345 D122 -3.14113 0.00000 0.00001 0.00000 0.00001 -3.14112 D123 -3.14018 0.00000 -0.00003 0.00002 -0.00001 -3.14019 D124 -0.00157 0.00000 -0.00000 0.00001 0.00000 -0.00156 Item Value Threshold Converged? Maximum Force 0.000055 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.003830 0.000006 NO RMS Displacement 0.000755 0.000004 NO Predicted change in Energy=-6.572328D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748303 -1.666343 2.622743 2 9 0 -3.555540 -0.965821 1.769517 3 9 0 -6.962319 -0.891672 -1.447272 4 8 0 -0.770894 0.249753 -1.225837 5 7 0 -2.107095 1.983635 0.747957 6 7 0 1.548439 -1.080950 0.259846 7 7 0 -1.831115 2.689096 -0.370044 8 7 0 -3.692896 3.487224 0.624166 9 7 0 8.589024 0.983872 -1.724081 10 6 0 -1.492511 -0.226899 -0.115742 11 6 0 -0.878238 -1.597669 0.293372 12 6 0 -1.353372 0.788833 1.046228 13 6 0 -2.971450 -0.419572 -0.464718 14 6 0 -0.803628 -2.547293 -0.903499 15 6 0 0.481460 -1.427356 0.908947 16 6 0 -3.932341 -0.775113 0.481779 17 6 0 -3.422542 -0.233162 -1.772351 18 6 0 2.645204 -0.978136 1.082981 19 6 0 -5.275498 -0.939454 0.183951 20 6 0 -4.760202 -0.388493 -2.123491 21 6 0 -3.225257 2.461652 1.315559 22 6 0 2.398494 -1.257623 2.404586 23 6 0 -5.667503 -0.739003 -1.133343 24 6 0 3.930238 -0.573981 0.500047 25 6 0 -2.810327 3.579563 -0.397244 26 6 0 5.129409 -0.657445 1.223278 27 6 0 3.962566 -0.087113 -0.815458 28 6 0 6.328753 -0.256577 0.656404 29 6 0 5.157187 0.314978 -1.392833 30 6 0 6.348228 0.234051 -0.657682 31 6 0 7.583276 0.647422 -1.246539 32 1 0 -1.543318 -2.020579 1.054016 33 1 0 -0.298428 1.051386 1.155956 34 1 0 -1.723568 0.385410 1.987520 35 1 0 -0.125639 -2.144114 -1.657007 36 1 0 -1.792330 -2.677220 -1.351599 37 1 0 -0.433565 -3.525957 -0.586894 38 1 0 -0.968389 1.203161 -1.299741 39 1 0 -2.689673 0.034759 -2.525439 40 1 0 -5.988896 -1.211407 0.953178 41 1 0 -5.101946 -0.241915 -3.142317 42 1 0 -3.647693 2.040532 2.216870 43 1 0 3.080524 -1.234395 3.243044 44 1 0 -2.879232 4.321683 -1.180319 45 1 0 5.131395 -1.051446 2.234883 46 1 0 3.033171 -0.028308 -1.372110 47 1 0 7.254198 -0.325166 1.219217 48 1 0 5.177133 0.693994 -2.409707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443174 0.000000 3 F 8.753218 4.686083 0.000000 4 O 4.559710 4.266617 6.299653 0.000000 5 N 4.999046 3.441056 6.054719 2.947481 0.000000 6 N 2.562457 5.323811 8.682343 3.058975 4.795087 7 N 5.880478 4.572721 6.349139 2.794073 1.350469 8 N 7.090685 4.600033 5.844203 4.737280 2.188806 9 N 9.348552 12.786593 15.666478 9.401874 11.023495 10 C 3.820019 2.890725 5.668658 1.407210 2.451560 11 C 2.841887 3.121887 6.367441 2.394262 3.813460 12 C 3.595876 2.907146 6.364112 2.406692 1.443820 13 C 4.992336 2.373048 4.137066 2.422756 2.827206 14 C 3.952082 4.149589 6.400487 2.815749 4.995563 15 C 1.750833 4.153428 7.826146 2.989714 4.285020 16 C 5.223643 1.355219 3.593826 3.736450 3.318595 17 C 6.226300 3.619297 3.615153 2.750113 3.605072 18 C 2.538253 6.238647 9.935500 4.302102 5.609695 19 C 6.539285 2.339438 2.347027 4.867564 4.347567 20 C 7.382633 4.115827 2.357918 4.138565 4.572875 21 C 5.876926 3.473145 5.730937 4.168344 1.341998 22 C 1.713993 5.994913 10.128945 5.049472 5.792279 23 C 7.492043 3.597003 1.341047 4.996296 4.860922 24 C 3.977914 7.602760 11.069814 5.075220 6.561421 25 C 7.021660 5.090257 6.191408 3.991678 2.086387 26 C 4.708552 8.707572 12.385337 6.452499 7.718045 27 C 4.964542 7.998509 10.972676 4.763143 6.600988 28 C 6.082381 9.972026 13.471503 7.362350 8.728715 29 C 6.284007 9.356950 12.179548 5.930791 7.754817 30 C 6.762533 10.267210 13.381381 7.141774 8.748105 31 C 8.187900 11.652140 14.628172 8.363655 9.983324 32 H 2.799628 2.381909 6.074244 3.308893 4.055274 33 H 3.260853 3.879995 7.413482 2.557104 2.075289 34 H 3.274651 2.286804 6.393219 3.354349 2.058624 35 H 4.394121 4.989355 6.953617 2.516518 5.171879 36 H 4.824115 3.972300 5.470477 3.102631 5.121600 37 H 3.893167 4.674794 7.092554 3.844220 5.910849 38 H 5.154315 4.562694 6.351164 0.976449 2.469587 39 H 6.420063 4.494167 4.502913 2.327424 3.853913 40 H 6.955880 2.578361 2.609970 5.840432 5.031778 41 H 8.336086 5.200147 2.599297 4.761581 5.390404 42 H 5.764584 3.040850 5.745476 4.830641 2.129409 43 H 2.451653 6.802996 11.089419 6.083339 6.594889 44 H 7.967355 6.092341 6.627362 4.585605 3.127445 45 H 4.442975 8.699812 12.642852 6.964676 7.988642 46 H 4.884939 7.359338 10.032988 3.817017 5.913115 47 H 6.789353 10.842680 14.475512 8.408979 9.653313 48 H 7.107129 9.822448 12.280346 6.080947 8.043258 6 7 8 9 10 6 N 0.000000 7 N 5.102097 0.000000 8 N 6.962222 2.256477 0.000000 9 N 7.600611 10.645210 12.752513 0.000000 10 C 3.180857 2.946582 4.379939 10.280568 0.000000 11 C 2.481307 4.441221 5.821328 10.018160 1.556829 12 C 3.540479 2.417657 3.596224 10.322979 1.549595 13 C 4.625129 3.312573 4.119369 11.713250 1.531721 14 C 3.005953 5.362842 6.862728 10.067989 2.545457 15 C 1.296062 4.891728 6.454413 8.858864 2.527380 16 C 5.493792 4.140230 4.271432 12.835281 2.571058 17 C 5.436839 3.610913 4.433695 12.073161 2.543504 18 C 1.375142 5.966348 7.766690 6.859888 4.372869 19 C 6.825826 5.033593 4.721642 14.126739 3.861158 20 C 6.779288 4.596268 4.869286 13.425526 3.838616 21 C 6.037610 2.199232 1.322312 12.288225 3.504188 22 C 2.313810 6.415976 7.923920 7.771284 4.749144 23 C 7.357155 5.201189 4.984868 14.372398 4.327623 24 C 2.446974 6.678168 8.638343 5.392396 5.468626 25 C 6.414904 1.323831 1.353046 11.766194 4.037949 26 C 3.732412 7.885867 9.765771 4.832161 6.769651 27 C 2.823473 6.439913 8.570560 4.834948 5.501546 28 C 4.867058 8.735790 10.698156 3.509166 7.859343 29 C 4.207496 7.451100 9.615373 3.512072 6.792870 30 C 5.060539 8.544684 10.632518 2.592413 7.872952 31 C 6.455673 9.673026 11.777778 1.163088 9.187658 32 H 3.327547 4.928672 5.928014 10.927438 2.142009 33 H 2.959863 2.712913 4.211712 9.342696 2.162652 34 H 3.980088 3.297976 3.918959 10.976506 2.202730 35 H 2.758112 5.284396 7.045640 9.259274 2.814170 36 H 4.038016 5.455484 6.746567 11.014303 2.760672 37 H 3.259351 6.373935 7.827810 10.150807 3.496732 38 H 3.739505 1.953622 4.042438 9.569341 1.929153 39 H 5.192708 3.525388 4.779747 11.346893 2.703387 40 H 7.570281 5.852519 5.239942 14.983415 4.725391 41 H 7.517069 5.193714 5.484369 13.818706 4.710457 42 H 6.369723 3.226873 2.152131 12.899026 3.902195 43 H 3.357126 7.250681 8.662068 7.741874 5.762737 44 H 7.132095 2.102483 2.148147 11.956486 4.872978 45 H 4.091359 8.321890 10.052962 5.636587 7.076825 46 H 2.444537 5.661245 7.847551 5.658259 4.701031 47 H 5.835006 9.703322 11.607208 3.486882 8.848542 48 H 4.841937 7.566783 9.781817 3.492150 7.112980 11 12 13 14 15 11 C 0.000000 12 C 2.547142 0.000000 13 C 2.518760 2.522177 0.000000 14 C 1.529659 3.902998 3.069069 0.000000 15 C 1.502237 2.880442 3.850347 2.488106 0.000000 16 C 3.168539 3.068487 1.394840 3.853371 4.482135 17 C 3.550010 3.642846 1.395756 3.601224 4.884331 18 C 3.663598 4.371744 5.852707 4.278177 2.216727 19 C 4.447596 4.371907 2.449426 4.874968 5.822906 20 C 4.730008 4.799969 2.439698 4.669397 6.144097 21 C 4.799109 2.524840 3.396359 5.989828 5.387900 22 C 3.912777 4.484374 6.145855 4.781241 2.437368 23 C 5.070491 5.069175 2.796032 5.194229 6.515713 24 C 4.920579 5.483805 6.970504 5.317273 3.576244 25 C 5.568990 3.463309 4.002948 6.466955 6.132801 26 C 6.151469 6.644510 8.278275 6.579942 4.721758 27 C 5.190826 5.700207 6.950837 5.364405 4.109492 28 C 7.339690 7.762725 9.368953 7.651898 5.968697 29 C 6.551936 6.968568 8.214360 6.630487 5.495120 30 C 7.515419 7.907322 9.344563 7.677588 6.295520 31 C 8.888699 9.227158 10.637291 8.981316 7.706271 32 H 1.095337 2.815836 2.628562 2.157878 2.114872 33 H 2.845650 1.092649 3.454758 4.176970 2.610250 34 H 2.741773 1.088956 2.866824 4.219601 3.051489 35 H 2.160784 4.173366 3.534719 1.090870 2.732477 36 H 2.169545 4.237427 2.697009 1.093255 3.441272 37 H 2.165848 4.704311 4.013156 1.093146 2.734765 38 H 3.223474 2.413183 2.709757 3.774925 3.728268 39 H 3.727173 3.887304 2.128940 3.585366 4.897844 40 H 5.167530 5.049525 3.426720 5.667350 6.474110 41 H 5.610859 5.714732 3.426385 5.366807 6.999460 42 H 4.960466 2.863749 3.701395 6.234866 5.548586 43 H 4.950184 5.345922 7.144076 5.831308 3.498625 44 H 6.419849 4.445986 4.795840 7.181058 6.979307 45 H 6.339047 6.844832 8.564066 6.878336 4.849878 46 H 4.531649 5.075218 6.085386 4.613665 3.697538 47 H 8.283295 8.681082 10.363805 8.623940 6.868849 48 H 7.016116 7.389180 8.451179 6.967360 6.128862 16 17 18 19 20 16 C 0.000000 17 C 2.373754 0.000000 18 C 6.608084 6.747255 0.000000 19 C 1.385561 2.785573 7.971655 0.000000 20 C 2.760844 1.391676 8.091303 2.427628 0.000000 21 C 3.416403 4.103186 6.807977 4.129352 4.722970 22 C 6.633964 7.237456 1.373179 7.995161 8.515033 23 C 2.370803 2.388317 8.606415 1.388925 1.387965 24 C 7.865173 7.703462 1.467809 9.218409 9.079708 25 C 4.582009 4.099097 7.261303 5.180384 4.746305 26 C 9.092798 9.071365 2.508744 10.460488 10.444022 27 C 8.030301 7.448274 2.476577 9.330977 8.825444 28 C 10.275672 10.049236 3.777717 11.633924 11.432854 29 C 9.344624 8.605593 3.756575 10.625477 9.969119 30 C 10.392636 9.845238 4.267516 11.713090 11.222004 31 C 11.731161 11.053503 5.696811 13.035051 12.417874 32 H 2.754282 3.835973 4.316393 3.981835 4.807140 33 H 4.122614 4.470474 3.576207 5.447887 5.721490 34 H 2.914233 4.172023 4.665149 4.198135 5.169186 35 H 4.575975 3.812428 4.067507 5.600123 4.977849 36 H 3.399843 2.967835 5.339080 4.184520 3.826532 37 H 4.577186 4.602368 4.331131 5.543330 5.560988 38 H 3.984018 2.882577 4.847007 5.034216 4.194016 39 H 3.353130 1.084445 6.519782 3.869933 2.151231 40 H 2.154527 3.869322 8.638226 1.083792 3.413615 41 H 3.845302 2.167322 8.855140 3.403049 1.084565 42 H 3.319552 4.597201 7.070970 3.957629 5.096722 43 H 7.550881 8.273241 2.218343 8.903265 9.538984 44 H 5.463418 4.625180 7.983107 5.939940 5.158816 45 H 9.235857 9.481421 2.741058 10.607652 10.829525 46 H 7.246584 6.471351 2.660857 8.502087 7.837791 47 H 11.219846 11.088315 4.657012 12.587391 12.470907 48 H 9.669617 8.672961 4.626613 10.892783 10.000216 21 22 23 24 25 21 C 0.000000 22 C 6.829756 0.000000 23 C 4.712312 8.823050 0.000000 24 C 7.815449 2.537888 9.737137 0.000000 25 C 2.087004 7.640709 5.230231 7.968205 0.000000 26 C 8.918393 3.035391 11.051408 1.402868 9.144274 27 C 7.918475 3.766311 9.657341 1.403082 7.713074 28 C 9.955017 4.416466 12.138620 2.424473 9.967394 29 C 9.066916 4.950137 10.878976 2.424592 8.667756 30 C 10.025343 5.215648 12.064447 2.799987 9.753943 31 C 11.255228 6.621320 13.323593 4.229311 10.832624 32 H 4.794551 4.236038 4.841061 5.688527 5.922251 33 H 3.252791 3.763507 6.105191 4.577516 3.887640 34 H 2.649035 4.457005 5.153515 5.924401 4.131678 35 H 6.297369 4.863502 5.741151 4.854723 6.446319 36 H 5.964480 5.804067 4.338350 6.371813 6.410496 37 H 6.874906 4.702643 5.954815 5.379441 7.494890 38 H 3.676554 5.577938 5.087373 5.513077 3.139192 39 H 4.574924 7.201725 3.376998 7.303927 4.136352 40 H 4.610898 8.512169 2.163337 9.949918 5.905958 41 H 5.541110 9.383837 2.145444 9.744611 5.233607 42 H 1.080812 6.889806 4.798893 8.198060 3.146966 43 H 7.559024 1.081072 9.794189 2.946556 8.433743 44 H 3.131909 8.475529 5.778166 8.553364 1.081062 45 H 9.111567 2.745917 11.316305 2.163425 9.562703 46 H 7.251992 4.022121 8.732916 2.146499 6.936395 47 H 10.844106 5.084530 13.140630 3.409960 10.915793 48 H 9.359615 5.891270 11.013116 3.410158 8.727889 26 27 28 29 30 26 C 0.000000 27 C 2.417281 0.000000 28 C 1.385810 2.791762 0.000000 29 C 2.791132 1.386419 2.428706 0.000000 30 C 2.412115 2.412348 1.402825 1.401990 0.000000 31 C 3.718083 3.719531 2.451986 2.453126 1.429325 32 H 6.812640 6.127641 8.077085 7.505908 8.383899 33 H 5.690874 4.831017 6.773467 6.066495 6.937965 34 H 6.973873 6.357050 8.186812 7.666586 8.495522 35 H 6.174282 4.653265 7.111529 5.833110 6.968879 36 H 7.656367 6.333635 8.708823 7.566422 8.673276 37 H 6.515502 5.586042 7.613382 6.830727 7.754702 38 H 6.856429 5.119927 7.694519 6.190332 7.408393 39 H 8.698854 6.869583 9.567707 7.933128 9.231028 40 H 11.135373 10.169745 12.358166 11.492119 12.525528 41 H 11.131564 9.359681 12.045389 10.422123 11.726314 42 H 9.236006 8.463919 10.355735 9.671267 10.556744 43 H 2.934324 4.308793 4.265892 5.310786 5.296215 44 H 9.731769 8.147442 10.446100 8.982365 10.105835 45 H 1.085627 3.405977 2.134732 3.876610 3.391183 46 H 3.395006 1.084940 3.876576 2.151678 3.401300 47 H 2.150618 3.877037 1.085316 3.410286 2.157836 48 H 3.876499 2.151030 3.410403 1.085396 2.156989 31 32 33 34 35 31 C 0.000000 32 H 9.782919 0.000000 33 H 8.249632 3.316189 0.000000 34 H 9.856223 2.587025 1.779339 0.000000 35 H 8.209051 3.061817 4.260732 4.715342 0.000000 36 H 9.948179 2.506027 4.735197 4.531462 1.776327 37 H 9.062117 2.488032 4.899782 4.857006 1.774669 38 H 8.569868 4.032767 2.549967 3.470605 3.470175 39 H 10.370362 4.283812 4.506024 4.628512 3.475044 40 H 13.874360 4.519745 6.127216 4.670408 6.485430 41 H 12.856895 5.782447 6.574312 6.174319 5.530654 42 H 11.835143 4.719453 3.649866 2.548389 6.702466 43 H 6.631167 5.175890 4.582363 5.222969 5.926008 44 H 11.089123 6.855742 4.776355 5.183147 7.043865 45 H 4.584558 6.847296 5.921906 7.008299 6.631526 46 H 4.601721 5.549728 4.319306 5.838222 3.812595 47 H 2.670988 8.960916 7.677308 9.038556 8.126699 48 H 2.672948 8.033103 6.543963 8.188437 6.061419 36 37 38 39 40 36 H 0.000000 37 H 1.775210 0.000000 38 H 3.967232 4.812353 0.000000 39 H 3.088358 4.639685 2.414605 0.000000 40 H 5.007172 6.212139 6.009266 4.953644 0.000000 41 H 4.482292 6.253711 4.750751 2.505225 4.301125 42 H 6.199478 7.012667 4.499602 5.237406 4.201578 43 H 6.851073 5.680537 6.555324 8.257198 9.354057 44 H 7.084867 8.241291 3.659339 4.496999 6.696036 45 H 7.965172 6.712259 7.401634 9.220066 11.195054 46 H 5.504781 4.986820 4.187389 5.838243 9.391719 47 H 9.694377 8.521080 8.734522 10.631678 13.275382 48 H 7.813968 7.253314 6.265677 7.895227 11.816081 41 42 43 44 45 41 H 0.000000 42 H 6.003775 0.000000 43 H 10.426441 7.552951 0.000000 44 H 5.442088 4.163541 9.271183 0.000000 45 H 11.588395 9.307687 2.292582 10.232510 0.000000 46 H 8.328229 7.860968 4.770381 7.342732 4.296482 47 H 13.103596 11.200137 4.726747 11.403394 2.462794 48 H 10.347566 10.054647 6.329933 8.920569 4.961943 46 47 48 46 H 0.000000 47 H 4.961872 0.000000 48 H 2.488956 4.303717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864742 0.0631522 0.0603763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.5297533693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4754013119 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000004 -0.000023 0.000018 Rot= 1.000000 0.000008 0.000001 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1331. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 5. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2114 1068. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377382 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005688 -0.000002427 0.000015617 2 9 0.000004058 -0.000002852 -0.000002416 3 9 0.000002078 0.000000495 -0.000000105 4 8 -0.000005935 -0.000003586 -0.000002926 5 7 0.000003494 -0.000003182 -0.000013305 6 7 0.000002632 0.000000901 -0.000014094 7 7 -0.000003232 -0.000011053 0.000008277 8 7 -0.000019243 0.000017248 0.000007445 9 7 0.000001004 0.000014608 -0.000024505 10 6 0.000009982 0.000009625 -0.000012727 11 6 -0.000007758 -0.000011968 0.000014451 12 6 0.000002324 -0.000005091 0.000009561 13 6 0.000002277 -0.000004962 0.000020682 14 6 0.000001333 0.000013191 0.000005159 15 6 0.000004415 0.000004913 -0.000017085 16 6 0.000006680 0.000006325 -0.000009844 17 6 -0.000003931 -0.000003617 -0.000003708 18 6 0.000006655 0.000001063 -0.000001127 19 6 -0.000000233 -0.000001319 -0.000000099 20 6 0.000010905 0.000006155 -0.000002047 21 6 0.000003180 0.000012681 -0.000008450 22 6 -0.000010619 -0.000003766 -0.000003457 23 6 -0.000009904 -0.000002038 0.000007409 24 6 -0.000012039 0.000005461 -0.000003557 25 6 0.000005467 -0.000007959 0.000010743 26 6 -0.000006570 -0.000005231 0.000004468 27 6 -0.000002134 -0.000008678 0.000006386 28 6 0.000022894 0.000004984 -0.000003717 29 6 -0.000002925 0.000003447 -0.000006327 30 6 -0.000012649 0.000009446 -0.000018019 31 6 0.000008400 -0.000028606 0.000046057 32 1 -0.000004915 0.000003674 -0.000005476 33 1 -0.000000526 -0.000002961 0.000002978 34 1 0.000003094 0.000000126 0.000003388 35 1 0.000000190 -0.000000457 -0.000003972 36 1 -0.000001022 0.000002028 0.000000774 37 1 0.000000488 0.000000923 0.000001664 38 1 -0.000000082 -0.000001818 -0.000000268 39 1 -0.000002359 0.000000170 -0.000001824 40 1 -0.000000475 0.000000657 -0.000000093 41 1 -0.000000385 0.000001102 0.000000685 42 1 0.000003644 -0.000004227 -0.000004197 43 1 -0.000004291 -0.000003128 0.000000450 44 1 0.000000646 -0.000000905 0.000003432 45 1 0.000002603 0.000002432 -0.000006925 46 1 -0.000000282 0.000000040 0.000001135 47 1 -0.000002300 -0.000000434 -0.000003401 48 1 -0.000000322 -0.000001430 0.000002906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046057 RMS 0.000008546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050278 RMS 0.000005484 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.60D-08 DEPred=-6.57D-08 R= 5.48D-01 Trust test= 5.48D-01 RLast= 2.55D-03 DXMaxT set to 1.94D-01 ITU= 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00214 0.00364 0.00486 0.00692 0.00859 Eigenvalues --- 0.01000 0.01181 0.01312 0.01505 0.01650 Eigenvalues --- 0.01699 0.01720 0.01805 0.01843 0.01991 Eigenvalues --- 0.02058 0.02062 0.02123 0.02131 0.02165 Eigenvalues --- 0.02166 0.02169 0.02180 0.02189 0.02198 Eigenvalues --- 0.02202 0.02221 0.02225 0.02242 0.02249 Eigenvalues --- 0.02261 0.02395 0.02415 0.02502 0.02546 Eigenvalues --- 0.02568 0.02729 0.03984 0.04822 0.05139 Eigenvalues --- 0.05410 0.05645 0.05699 0.05787 0.05902 Eigenvalues --- 0.06230 0.06886 0.07932 0.09214 0.12702 Eigenvalues --- 0.14564 0.15929 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16018 0.16031 0.16113 0.16294 0.16893 Eigenvalues --- 0.17340 0.19026 0.20391 0.21912 0.22305 Eigenvalues --- 0.22598 0.23203 0.23439 0.23663 0.24049 Eigenvalues --- 0.24143 0.24569 0.24834 0.24921 0.24976 Eigenvalues --- 0.25001 0.25036 0.25231 0.25845 0.27383 Eigenvalues --- 0.27585 0.28446 0.29339 0.29417 0.29963 Eigenvalues --- 0.31814 0.32646 0.33636 0.34023 0.34387 Eigenvalues --- 0.34450 0.34493 0.34512 0.34792 0.35312 Eigenvalues --- 0.35343 0.35371 0.35410 0.35438 0.35454 Eigenvalues --- 0.35550 0.35858 0.35887 0.35901 0.36204 Eigenvalues --- 0.36588 0.40447 0.41088 0.41531 0.42214 Eigenvalues --- 0.42845 0.43290 0.44599 0.45417 0.45704 Eigenvalues --- 0.46474 0.46720 0.47349 0.47572 0.47598 Eigenvalues --- 0.47699 0.47991 0.49056 0.49718 0.52293 Eigenvalues --- 0.52880 0.53121 0.55121 0.56135 0.60341 Eigenvalues --- 0.61644 0.65331 1.26180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.52271633D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.73953 0.49000 0.03961 -0.16027 -0.05160 RFO-DIIS coefs: -0.02446 -0.01058 -0.00673 -0.01550 Iteration 1 RMS(Cart)= 0.00042118 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30859 0.00001 -0.00005 0.00005 -0.00000 3.30859 R2 3.23898 -0.00001 0.00002 -0.00003 -0.00001 3.23897 R3 2.56099 -0.00000 -0.00002 0.00001 -0.00001 2.56098 R4 2.53421 -0.00000 0.00002 -0.00002 -0.00000 2.53421 R5 2.65924 -0.00000 0.00003 -0.00003 0.00000 2.65924 R6 1.84522 -0.00000 0.00001 -0.00000 0.00001 1.84523 R7 2.55202 -0.00002 0.00004 -0.00006 -0.00002 2.55200 R8 2.72842 0.00001 -0.00001 0.00003 0.00002 2.72844 R9 2.53601 0.00001 -0.00004 0.00004 0.00000 2.53601 R10 2.44920 0.00000 0.00000 0.00000 0.00001 2.44921 R11 2.59864 0.00000 -0.00002 0.00001 -0.00000 2.59864 R12 2.50168 0.00000 -0.00001 0.00001 0.00001 2.50168 R13 2.49881 0.00000 0.00002 -0.00002 0.00000 2.49881 R14 2.55689 0.00000 -0.00001 0.00000 -0.00001 2.55688 R15 2.19792 0.00001 -0.00001 0.00001 0.00000 2.19792 R16 2.94198 -0.00001 -0.00002 -0.00001 -0.00003 2.94195 R17 2.92831 0.00000 -0.00005 0.00007 0.00002 2.92833 R18 2.89453 -0.00001 -0.00003 0.00003 -0.00000 2.89453 R19 2.89064 -0.00001 0.00003 -0.00004 -0.00001 2.89062 R20 2.83882 -0.00001 0.00003 -0.00003 0.00000 2.83882 R21 2.06989 -0.00000 0.00003 -0.00003 -0.00000 2.06989 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00001 -0.00000 0.00000 2.05783 R24 2.63587 -0.00001 0.00001 -0.00001 -0.00000 2.63586 R25 2.63760 0.00000 -0.00003 0.00003 0.00000 2.63760 R26 2.06145 0.00000 -0.00001 0.00001 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00001 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61833 0.00000 -0.00000 -0.00000 -0.00001 2.61832 R30 2.62989 -0.00001 0.00002 -0.00002 0.00000 2.62989 R31 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59493 0.00000 0.00000 0.00001 0.00001 2.59494 R33 2.77376 -0.00000 0.00001 -0.00000 0.00000 2.77376 R34 2.62469 -0.00000 0.00000 0.00001 0.00001 2.62470 R35 2.04807 -0.00000 -0.00000 0.00000 0.00000 2.04807 R36 2.62287 0.00001 -0.00002 0.00002 0.00000 2.62287 R37 2.04953 -0.00000 -0.00000 0.00001 0.00000 2.04953 R38 2.04244 -0.00000 0.00001 -0.00002 -0.00001 2.04243 R39 2.04293 -0.00000 -0.00000 -0.00000 -0.00000 2.04293 R40 2.65104 0.00001 -0.00001 0.00002 0.00001 2.65105 R41 2.65144 -0.00001 -0.00001 0.00002 0.00000 2.65145 R42 2.04291 -0.00000 0.00001 -0.00002 -0.00000 2.04291 R43 2.61880 0.00001 -0.00001 0.00001 -0.00000 2.61880 R44 2.05154 -0.00001 0.00001 -0.00002 -0.00001 2.05153 R45 2.61995 0.00000 0.00001 -0.00001 -0.00000 2.61995 R46 2.05024 -0.00000 0.00001 -0.00001 -0.00000 2.05023 R47 2.65096 -0.00001 -0.00000 0.00001 0.00000 2.65096 R48 2.05095 -0.00000 0.00000 -0.00001 -0.00000 2.05095 R49 2.64938 0.00001 -0.00001 0.00002 0.00000 2.64938 R50 2.05110 -0.00000 0.00000 -0.00000 -0.00000 2.05110 R51 2.70103 -0.00001 0.00002 -0.00003 -0.00001 2.70102 A1 1.56040 -0.00001 0.00003 -0.00004 -0.00001 1.56039 A2 1.86159 0.00000 0.00002 -0.00005 -0.00003 1.86157 A3 2.09051 0.00000 0.00002 0.00003 0.00004 2.09055 A4 1.91171 -0.00001 0.00001 -0.00002 -0.00001 1.91170 A5 2.26836 0.00001 -0.00003 0.00003 0.00000 2.26836 A6 1.95713 -0.00001 0.00003 -0.00004 -0.00001 1.95711 A7 1.78977 0.00000 0.00006 -0.00007 -0.00001 1.78976 A8 1.78950 -0.00002 0.00012 -0.00016 -0.00004 1.78946 A9 1.87885 0.00000 -0.00000 -0.00002 -0.00002 1.87883 A10 1.90018 0.00001 -0.00004 0.00008 0.00004 1.90022 A11 1.93693 -0.00000 0.00001 0.00002 0.00003 1.93696 A12 1.92268 -0.00001 0.00004 -0.00006 -0.00001 1.92267 A13 1.90719 -0.00001 0.00004 -0.00008 -0.00004 1.90715 A14 1.91770 0.00000 -0.00006 0.00006 0.00001 1.91771 A15 1.93933 -0.00000 0.00003 -0.00004 -0.00000 1.93932 A16 1.94442 0.00000 0.00003 -0.00004 -0.00001 1.94441 A17 1.85758 -0.00000 0.00002 -0.00002 -0.00001 1.85757 A18 1.92502 -0.00000 0.00001 -0.00002 -0.00001 1.92501 A19 1.91058 0.00000 -0.00004 0.00004 0.00000 1.91058 A20 1.88472 0.00000 -0.00006 0.00007 0.00002 1.88473 A21 1.91840 0.00000 -0.00007 0.00011 0.00004 1.91844 A22 1.90278 0.00000 0.00003 -0.00001 0.00002 1.90280 A23 1.88355 -0.00000 -0.00001 -0.00003 -0.00004 1.88351 A24 1.89600 -0.00000 0.00002 -0.00001 0.00000 1.89600 A25 1.95499 0.00000 -0.00001 -0.00000 -0.00001 1.95498 A26 1.90756 -0.00000 0.00004 -0.00006 -0.00001 1.90755 A27 2.14434 -0.00000 -0.00006 0.00003 -0.00002 2.14432 A28 2.10447 0.00000 0.00003 -0.00001 0.00002 2.10449 A29 2.03435 0.00000 0.00003 -0.00002 0.00000 2.03436 A30 1.91913 0.00001 -0.00003 0.00005 0.00002 1.91915 A31 1.92877 -0.00000 0.00002 -0.00003 -0.00001 1.92875 A32 1.92377 -0.00000 0.00002 -0.00004 -0.00002 1.92375 A33 1.89957 -0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89710 -0.00000 -0.00001 0.00001 0.00000 1.89710 A35 1.89491 0.00000 -0.00000 0.00001 0.00001 1.89492 A36 1.98367 0.00001 -0.00003 0.00004 0.00001 1.98368 A37 2.12184 -0.00001 0.00005 -0.00005 -0.00000 2.12184 A38 2.17756 0.00001 -0.00002 0.00002 -0.00001 2.17755 A39 2.08187 -0.00001 -0.00001 0.00000 -0.00001 2.08186 A40 2.04551 0.00000 0.00004 -0.00002 0.00001 2.04552 A41 2.15577 0.00000 -0.00002 0.00002 -0.00000 2.15577 A42 2.13190 -0.00000 -0.00001 0.00001 -0.00000 2.13190 A43 2.05464 0.00000 0.00001 0.00001 0.00001 2.05465 A44 2.09662 -0.00000 0.00000 -0.00001 -0.00001 2.09661 A45 2.00159 0.00000 -0.00000 0.00000 0.00000 2.00159 A46 2.07272 -0.00000 0.00000 -0.00000 -0.00000 2.07272 A47 2.20876 0.00000 0.00000 -0.00000 -0.00000 2.20876 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 0.00000 -0.00000 0.00001 0.00001 2.11216 A50 2.12185 -0.00000 0.00000 -0.00001 -0.00001 2.12184 A51 2.06748 0.00000 -0.00001 0.00001 -0.00000 2.06748 A52 2.12328 -0.00000 -0.00001 0.00000 -0.00000 2.12328 A53 2.09243 -0.00000 0.00001 -0.00001 0.00000 2.09243 A54 1.92813 0.00001 -0.00008 0.00011 0.00003 1.92816 A55 2.14074 -0.00001 0.00007 -0.00008 -0.00001 2.14072 A56 2.21430 -0.00000 0.00001 -0.00002 -0.00002 2.21428 A57 1.92198 0.00001 -0.00003 0.00004 0.00001 1.92199 A58 2.11041 -0.00001 0.00002 -0.00004 -0.00002 2.11039 A59 2.25072 0.00000 0.00001 0.00000 0.00002 2.25073 A60 2.06928 0.00000 -0.00002 0.00001 -0.00000 2.06928 A61 2.08623 0.00000 0.00000 -0.00000 0.00000 2.08623 A62 2.12768 -0.00000 0.00001 -0.00001 0.00000 2.12768 A63 2.12614 0.00001 0.00000 -0.00000 0.00000 2.12614 A64 2.08068 -0.00000 0.00001 -0.00001 -0.00000 2.08068 A65 2.07637 -0.00000 -0.00001 0.00001 -0.00000 2.07637 A66 2.00542 0.00001 -0.00011 0.00014 0.00003 2.00544 A67 2.12208 -0.00001 0.00005 -0.00007 -0.00002 2.12206 A68 2.15566 -0.00001 0.00006 -0.00007 -0.00001 2.15565 A69 2.10795 0.00000 0.00000 -0.00000 0.00000 2.10795 A70 2.09849 0.00000 -0.00000 0.00001 0.00001 2.09850 A71 2.07666 -0.00000 -0.00000 -0.00001 -0.00001 2.07665 A72 2.10708 0.00000 -0.00000 0.00000 0.00000 2.10708 A73 2.07158 -0.00000 0.00000 -0.00000 -0.00000 2.07158 A74 2.10451 0.00000 0.00000 -0.00000 -0.00000 2.10451 A75 2.09020 -0.00000 0.00002 -0.00003 -0.00001 2.09019 A76 2.10314 0.00000 -0.00000 0.00001 0.00000 2.10315 A77 2.08982 0.00000 -0.00001 0.00002 0.00001 2.08983 A78 2.09082 -0.00000 0.00002 -0.00002 -0.00000 2.09081 A79 2.10281 0.00000 -0.00001 0.00000 -0.00000 2.10280 A80 2.08956 0.00000 -0.00001 0.00002 0.00001 2.08956 A81 2.09392 0.00000 -0.00003 0.00004 0.00001 2.09393 A82 2.09332 -0.00001 0.00001 -0.00003 -0.00002 2.09330 A83 2.09595 0.00001 0.00001 -0.00001 0.00001 2.09596 A84 3.14012 0.00005 0.00034 0.00039 0.00073 3.14085 A85 3.14103 -0.00001 -0.00013 0.00006 -0.00007 3.14096 D1 0.00525 0.00000 0.00003 -0.00001 0.00002 0.00527 D2 -3.12075 0.00000 -0.00003 0.00004 0.00001 -3.12074 D3 -0.00481 -0.00000 0.00003 -0.00005 -0.00003 -0.00484 D4 3.12471 0.00000 0.00001 0.00001 0.00002 3.12474 D5 -2.84281 -0.00000 -0.00037 0.00006 -0.00031 -2.84313 D6 -0.75877 -0.00000 -0.00034 0.00002 -0.00032 -0.75909 D7 1.35406 0.00000 -0.00043 0.00016 -0.00027 1.35379 D8 3.00317 0.00000 0.00005 0.00012 0.00018 3.00335 D9 0.01506 0.00000 0.00006 -0.00008 -0.00003 0.01503 D10 -1.01698 0.00000 0.00032 -0.00021 0.00011 -1.01687 D11 1.05944 0.00000 0.00031 -0.00016 0.00015 1.05959 D12 3.12955 -0.00000 0.00038 -0.00026 0.00012 3.12967 D13 1.93549 0.00000 0.00032 0.00004 0.00036 1.93586 D14 -2.27126 0.00000 0.00032 0.00009 0.00041 -2.27086 D15 -0.20116 -0.00000 0.00039 -0.00001 0.00038 -0.20078 D16 -0.02253 -0.00000 -0.00007 0.00012 0.00005 -0.02248 D17 3.12518 -0.00000 -0.00003 0.00005 0.00002 3.12519 D18 -2.99011 -0.00000 -0.00007 -0.00012 -0.00019 -2.99030 D19 0.15759 -0.00000 -0.00004 -0.00019 -0.00022 0.15737 D20 -0.00408 -0.00000 -0.00008 0.00007 -0.00001 -0.00409 D21 3.12133 -0.00000 -0.00002 0.00002 0.00000 3.12134 D22 0.00024 0.00000 0.00011 -0.00012 -0.00001 0.00023 D23 -3.12607 0.00000 0.00000 -0.00002 -0.00002 -3.12609 D24 -0.00321 -0.00000 -0.00003 0.00003 0.00000 -0.00321 D25 3.13080 -0.00000 -0.00002 0.00004 0.00003 3.13082 D26 0.01897 0.00000 0.00005 -0.00009 -0.00004 0.01892 D27 -3.12906 0.00000 0.00001 -0.00002 -0.00001 -3.12907 D28 -0.00970 0.00000 -0.00001 0.00004 0.00003 -0.00967 D29 3.13964 -0.00000 -0.00002 0.00002 0.00000 3.13965 D30 -0.91623 0.00000 -0.00002 0.00008 0.00006 -0.91617 D31 1.23785 0.00000 0.00004 0.00000 0.00005 1.23790 D32 -2.99496 0.00000 0.00000 0.00006 0.00006 -2.99489 D33 -2.98589 -0.00000 0.00001 0.00003 0.00004 -2.98585 D34 -0.83181 -0.00000 0.00007 -0.00004 0.00002 -0.83178 D35 1.21857 -0.00000 0.00002 0.00001 0.00004 1.21861 D36 1.18890 0.00000 0.00002 0.00004 0.00006 1.18896 D37 -2.94021 -0.00000 0.00008 -0.00004 0.00005 -2.94016 D38 -0.88983 0.00000 0.00004 0.00002 0.00006 -0.88976 D39 1.24380 -0.00000 -0.00001 0.00003 0.00002 1.24382 D40 -0.83678 -0.00000 -0.00002 -0.00001 -0.00003 -0.83682 D41 -2.94561 0.00000 -0.00008 0.00007 -0.00001 -2.94562 D42 -2.98285 0.00000 -0.00001 0.00002 0.00001 -2.98285 D43 1.21975 0.00000 -0.00002 -0.00002 -0.00005 1.21971 D44 -0.88908 0.00001 -0.00008 0.00006 -0.00002 -0.88910 D45 -0.88077 -0.00000 0.00003 -0.00008 -0.00005 -0.88081 D46 -2.96135 -0.00001 0.00002 -0.00012 -0.00010 -2.96145 D47 1.21301 -0.00000 -0.00004 -0.00004 -0.00007 1.21293 D48 -3.04487 -0.00000 0.00002 -0.00010 -0.00008 -3.04495 D49 0.08922 -0.00000 0.00001 -0.00004 -0.00003 0.08919 D50 1.16904 -0.00000 -0.00001 -0.00004 -0.00005 1.16899 D51 -1.98006 -0.00000 -0.00002 0.00002 0.00000 -1.98005 D52 -0.94239 0.00000 -0.00006 0.00005 -0.00001 -0.94240 D53 2.19170 0.00001 -0.00007 0.00010 0.00004 2.19174 D54 1.11663 0.00000 0.00002 -0.00002 0.00000 1.11664 D55 -0.98077 0.00000 0.00002 -0.00003 -0.00001 -0.98078 D56 -3.07537 0.00000 0.00000 0.00000 0.00001 -3.07537 D57 -1.04851 0.00000 -0.00005 0.00007 0.00002 -1.04850 D58 3.13727 0.00000 -0.00005 0.00006 0.00001 3.13727 D59 1.04267 0.00000 -0.00007 0.00009 0.00002 1.04269 D60 -3.11987 -0.00000 0.00004 -0.00004 -0.00000 -3.11988 D61 1.06590 -0.00000 0.00004 -0.00005 -0.00001 1.06589 D62 -1.02869 -0.00000 0.00002 -0.00002 0.00000 -1.02869 D63 1.88673 -0.00000 -0.00025 -0.00001 -0.00026 1.88647 D64 -1.23747 -0.00000 -0.00032 0.00005 -0.00027 -1.23775 D65 -2.23425 -0.00000 -0.00018 -0.00010 -0.00028 -2.23453 D66 0.92473 -0.00000 -0.00025 -0.00004 -0.00029 0.92444 D67 -0.14716 0.00000 -0.00025 -0.00001 -0.00026 -0.14742 D68 3.01182 0.00000 -0.00032 0.00005 -0.00028 3.01155 D69 -0.00361 -0.00000 -0.00003 0.00002 -0.00002 -0.00363 D70 3.12954 0.00000 -0.00000 0.00002 0.00002 3.12956 D71 -3.13798 -0.00000 -0.00003 -0.00004 -0.00007 -3.13804 D72 -0.00482 -0.00000 0.00000 -0.00003 -0.00003 -0.00485 D73 -3.13202 -0.00000 -0.00003 0.00003 -0.00000 -3.13202 D74 0.01666 -0.00000 -0.00001 -0.00000 -0.00001 0.01665 D75 0.00253 0.00000 -0.00004 0.00008 0.00004 0.00257 D76 -3.13198 0.00000 -0.00002 0.00005 0.00004 -3.13195 D77 3.13652 0.00000 0.00005 -0.00002 0.00004 3.13656 D78 -0.00238 0.00000 0.00003 -0.00000 0.00003 -0.00235 D79 0.00321 -0.00000 0.00002 -0.00002 -0.00000 0.00321 D80 -3.13570 -0.00000 0.00000 -0.00001 -0.00001 -3.13570 D81 0.00118 -0.00000 0.00004 -0.00007 -0.00003 0.00115 D82 -3.14128 -0.00000 0.00000 -0.00001 -0.00001 -3.14128 D83 3.13553 -0.00000 0.00002 -0.00004 -0.00002 3.13550 D84 -0.00693 0.00000 -0.00002 0.00002 0.00000 -0.00693 D85 0.00371 0.00000 -0.00008 0.00011 0.00003 0.00373 D86 -3.12457 -0.00000 -0.00006 0.00004 -0.00003 -3.12460 D87 3.12861 0.00000 0.00003 0.00000 0.00004 3.12865 D88 0.00034 -0.00000 0.00005 -0.00007 -0.00002 0.00032 D89 -2.95687 -0.00000 -0.00014 -0.00015 -0.00029 -2.95716 D90 0.18766 -0.00000 -0.00008 -0.00024 -0.00032 0.18733 D91 0.20201 -0.00000 -0.00026 -0.00004 -0.00030 0.20172 D92 -2.93664 -0.00000 -0.00020 -0.00013 -0.00033 -2.93697 D93 -3.14131 -0.00000 0.00004 -0.00005 -0.00001 -3.14132 D94 0.00085 0.00000 -0.00002 0.00003 0.00002 0.00087 D95 -0.00242 -0.00000 0.00005 -0.00006 -0.00001 -0.00243 D96 3.13974 0.00000 0.00000 0.00002 0.00002 3.13976 D97 3.13921 0.00000 -0.00007 0.00009 0.00003 3.13924 D98 -0.00295 0.00000 -0.00001 0.00001 -0.00000 -0.00295 D99 -0.00153 0.00000 -0.00003 0.00003 0.00000 -0.00153 D100 3.13949 -0.00000 0.00002 -0.00005 -0.00002 3.13947 D101 -3.12958 -0.00000 0.00003 -0.00007 -0.00004 -3.12962 D102 0.02639 -0.00000 0.00002 -0.00008 -0.00006 0.02633 D103 0.00909 0.00000 -0.00003 0.00003 -0.00001 0.00908 D104 -3.11813 0.00000 -0.00004 0.00002 -0.00002 -3.11815 D105 3.13115 0.00000 -0.00003 0.00007 0.00004 3.13119 D106 -0.00721 0.00000 -0.00002 0.00007 0.00004 -0.00717 D107 -0.00759 -0.00000 0.00003 -0.00003 0.00000 -0.00758 D108 3.13723 -0.00000 0.00003 -0.00003 0.00001 3.13724 D109 -0.00436 -0.00000 0.00001 -0.00001 0.00000 -0.00436 D110 -3.13919 0.00000 -0.00000 0.00000 -0.00000 -3.13919 D111 3.12303 -0.00000 0.00002 -0.00001 0.00002 3.12305 D112 -0.01180 0.00000 0.00001 0.00001 0.00002 -0.01178 D113 0.00140 0.00000 -0.00001 0.00001 0.00000 0.00140 D114 -3.13814 -0.00000 0.00000 -0.00001 -0.00001 -3.13815 D115 3.13970 0.00000 -0.00001 0.00001 -0.00000 3.13970 D116 0.00016 -0.00000 -0.00000 -0.00001 -0.00001 0.00015 D117 -0.00197 0.00000 0.00001 -0.00000 0.00001 -0.00197 D118 -3.14060 0.00000 -0.00001 0.00002 0.00001 -3.14059 D119 3.13291 -0.00000 0.00003 -0.00002 0.00001 3.13292 D120 -0.00572 0.00000 0.00001 0.00001 0.00001 -0.00570 D121 0.00345 -0.00000 -0.00001 0.00000 -0.00001 0.00344 D122 -3.14112 -0.00000 0.00001 -0.00002 -0.00002 -3.14113 D123 -3.14019 0.00000 -0.00002 0.00002 0.00000 -3.14018 D124 -0.00156 -0.00000 -0.00000 -0.00000 -0.00001 -0.00157 Item Value Threshold Converged? Maximum Force 0.000050 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002383 0.000006 NO RMS Displacement 0.000421 0.000004 NO Predicted change in Energy=-3.538382D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748150 -1.665877 2.622698 2 9 0 -3.555417 -0.966130 1.769361 3 9 0 -6.962287 -0.892103 -1.447338 4 8 0 -0.770935 0.249989 -1.225885 5 7 0 -2.107298 1.983687 0.748114 6 7 0 1.548494 -1.080870 0.259764 7 7 0 -1.831475 2.689264 -0.369840 8 7 0 -3.692999 3.487461 0.624840 9 7 0 8.588955 0.983312 -1.724709 10 6 0 -1.492550 -0.226762 -0.115830 11 6 0 -0.878200 -1.597508 0.293188 12 6 0 -1.353510 0.788879 1.046243 13 6 0 -2.971467 -0.419563 -0.464821 14 6 0 -0.803440 -2.547004 -0.903768 15 6 0 0.481454 -1.427139 0.908846 16 6 0 -3.932290 -0.775316 0.481665 17 6 0 -3.422599 -0.233126 -1.772436 18 6 0 2.645192 -0.977962 1.082973 19 6 0 -5.275428 -0.939804 0.183850 20 6 0 -4.760249 -0.388582 -2.123561 21 6 0 -3.225284 2.461771 1.316010 22 6 0 2.398360 -1.257216 2.404608 23 6 0 -5.667487 -0.739282 -1.133422 24 6 0 3.930295 -0.573966 0.500077 25 6 0 -2.810613 3.579828 -0.396720 26 6 0 5.129361 -0.657038 1.223539 27 6 0 3.962809 -0.087697 -0.815647 28 6 0 6.328778 -0.256376 0.656673 29 6 0 5.157500 0.314187 -1.393018 30 6 0 6.348430 0.233647 -0.657640 31 6 0 7.583557 0.646782 -1.246482 32 1 0 -1.543297 -2.020539 1.053749 33 1 0 -0.298583 1.051460 1.156059 34 1 0 -1.723728 0.385340 1.987478 35 1 0 -0.125437 -2.143713 -1.657205 36 1 0 -1.792108 -2.676962 -1.351928 37 1 0 -0.433325 -3.525664 -0.587217 38 1 0 -0.968721 1.203332 -1.299890 39 1 0 -2.689782 0.034925 -2.525528 40 1 0 -5.988782 -1.211924 0.953060 41 1 0 -5.102027 -0.241975 -3.142373 42 1 0 -3.647566 2.040588 2.217359 43 1 0 3.080312 -1.233903 3.243126 44 1 0 -2.879604 4.322036 -1.179700 45 1 0 5.131214 -1.050555 2.235328 46 1 0 3.033500 -0.029186 -1.372470 47 1 0 7.254136 -0.324662 1.219664 48 1 0 5.177585 0.692732 -2.410064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442805 0.000000 3 F 8.752986 4.686086 0.000000 4 O 4.559578 4.266589 6.299703 0.000000 5 N 4.998696 3.441136 6.054841 2.947583 0.000000 6 N 2.562467 5.323716 8.682352 3.059100 4.795290 7 N 5.880221 4.572752 6.349206 2.794212 1.350458 8 N 7.090284 4.600362 5.844891 4.737601 2.188831 9 N 9.348603 12.786501 15.666373 9.401815 11.023858 10 C 3.819859 2.890679 5.668652 1.407211 2.451612 11 C 2.841884 3.121733 6.367350 2.394230 3.813476 12 C 3.595554 2.907120 6.364120 2.406733 1.443830 13 C 4.992156 2.373037 4.137062 2.422779 2.827297 14 C 3.952186 4.149477 6.400435 2.815668 4.995590 15 C 1.750831 4.153232 7.826056 2.989702 4.284998 16 C 5.223375 1.355214 3.593824 3.736461 3.318688 17 C 6.226164 3.619291 3.615153 2.750171 3.605198 18 C 2.538257 6.238495 9.935467 4.302164 5.609782 19 C 6.539011 2.339440 2.347028 4.867589 4.347671 20 C 7.382473 4.115826 2.357919 4.138625 4.573000 21 C 5.876487 3.473474 5.731471 4.168578 1.342000 22 C 1.713989 5.994641 10.128796 5.049414 5.792097 23 C 7.491823 3.597006 1.341046 4.996341 4.861037 24 C 3.977918 7.602681 11.069868 5.075373 6.561680 25 C 7.021331 5.090420 6.191798 3.991945 2.086375 26 C 4.708546 8.707400 12.385345 6.452586 7.718075 27 C 4.964564 7.998602 10.972868 4.763471 6.601680 28 C 6.082380 9.971917 13.471578 7.362496 8.728896 29 C 6.284027 9.357071 12.179792 5.931138 7.755577 30 C 6.762539 10.267228 13.381559 7.142026 8.748607 31 C 8.187901 11.652190 14.628400 8.363935 9.983907 32 H 2.799664 2.381702 6.074064 3.308863 4.055285 33 H 3.260460 3.879920 7.413506 2.557172 2.075311 34 H 3.274321 2.286729 6.393147 3.354376 2.058607 35 H 4.394207 4.989271 6.953639 2.516449 5.171921 36 H 4.824195 3.972234 5.470427 3.102535 5.121637 37 H 3.893359 4.674626 7.092447 3.844143 5.910858 38 H 5.154289 4.562660 6.351018 0.976452 2.469743 39 H 6.419995 4.494164 4.502908 2.327509 3.854049 40 H 6.955574 2.578377 2.609964 5.840455 5.031884 41 H 8.335953 5.200148 2.599304 4.761650 5.390534 42 H 5.764070 3.041306 5.746134 4.830857 2.129400 43 H 2.451635 6.802689 11.089233 6.083264 6.594640 44 H 7.967052 6.092486 6.627759 4.585868 3.127426 45 H 4.442964 8.699529 12.642781 6.964681 7.988397 46 H 4.884971 7.359537 10.033245 3.817480 5.914080 47 H 6.789345 10.842512 14.475551 8.409085 9.653356 48 H 7.107153 9.822664 12.280678 6.081381 8.044263 6 7 8 9 10 6 N 0.000000 7 N 5.102402 0.000000 8 N 6.962484 2.256497 0.000000 9 N 7.600465 10.645718 12.752943 0.000000 10 C 3.180962 2.946625 4.380185 10.280541 0.000000 11 C 2.481305 4.441256 5.821512 10.017962 1.556813 12 C 3.540641 2.417686 3.596267 10.323207 1.549604 13 C 4.625191 3.312613 4.119807 11.713186 1.531718 14 C 3.005819 5.362876 6.863014 10.067480 2.545435 15 C 1.296065 4.891774 6.454457 8.858751 2.527362 16 C 5.493778 4.140265 4.271888 12.835203 2.571039 17 C 5.436936 3.610999 4.434278 12.073087 2.543516 18 C 1.375140 5.966554 7.766760 6.859883 4.372910 19 C 6.825803 5.033639 4.722206 14.126645 3.861140 20 C 6.779361 4.596345 4.869953 13.425439 3.838623 21 C 6.037791 2.199215 1.322313 12.288534 3.504390 22 C 2.313812 6.415900 7.923648 7.771403 4.749065 23 C 7.357176 5.201247 4.985524 14.372303 4.327617 24 C 2.446973 6.678580 8.638598 5.392393 5.468742 25 C 6.415208 1.323834 1.353042 11.766716 4.038108 26 C 3.732439 7.886053 9.765723 4.832360 6.769693 27 C 2.823441 6.440806 8.571357 4.834737 5.501820 28 C 4.867077 8.736146 10.698287 3.509446 7.859441 29 C 4.207469 7.452091 9.616276 3.511784 6.793159 30 C 5.060531 8.545393 10.633079 2.592410 7.873151 31 C 6.455659 9.673834 11.778455 1.163091 9.187882 32 H 3.327546 4.928681 5.928174 10.927282 2.141990 33 H 2.960045 2.713029 4.211693 9.343008 2.162663 34 H 3.980227 3.297972 3.918924 10.976764 2.202729 35 H 2.757980 5.284463 7.045946 9.258697 2.814167 36 H 4.037906 5.455495 6.746933 11.013766 2.760643 37 H 3.259141 6.373963 7.828057 10.150186 3.496701 38 H 3.739849 1.953800 4.042713 9.569642 1.929136 39 H 5.192864 3.525507 4.780301 11.346835 2.703422 40 H 7.570229 5.852566 5.240474 14.983322 4.725375 41 H 7.517161 5.193805 5.485066 13.818614 4.710469 42 H 6.369829 3.226851 2.152121 12.899232 3.902402 43 H 3.357132 7.250546 8.661665 7.742130 5.762637 44 H 7.132426 2.102473 2.148137 11.957088 4.873121 45 H 4.091413 8.321790 10.052562 5.636886 7.076781 46 H 2.444477 5.662440 7.848685 5.657942 4.701416 47 H 5.835033 9.703536 11.607147 3.487388 8.848596 48 H 4.841895 7.568063 9.783068 3.491646 7.113346 11 12 13 14 15 11 C 0.000000 12 C 2.547126 0.000000 13 C 2.518710 2.522188 0.000000 14 C 1.529652 3.902978 3.069042 0.000000 15 C 1.502238 2.880400 3.850303 2.488096 0.000000 16 C 3.168437 3.068479 1.394840 3.853311 4.482019 17 C 3.549973 3.642880 1.395756 3.601195 4.884319 18 C 3.663590 4.371807 5.852720 4.278095 2.216719 19 C 4.447488 4.371900 2.449421 4.874904 5.822784 20 C 4.729956 4.799994 2.439697 4.669370 6.144065 21 C 4.799241 2.524853 3.396744 5.990040 5.387886 22 C 3.912765 4.484215 6.145756 4.781258 2.437356 23 C 5.070408 5.069183 2.796028 5.194184 6.515633 24 C 4.920576 5.483999 6.970594 5.317133 3.576241 25 C 5.569111 3.463335 4.003203 6.467141 6.132856 26 C 6.151489 6.644526 8.278306 6.579934 4.721771 27 C 5.190801 5.700725 6.951071 5.364055 4.109479 28 C 7.339706 7.762852 9.369041 7.651828 5.968708 29 C 6.551911 6.969117 8.214624 6.630127 5.495107 30 C 7.515410 7.907679 9.344749 7.677359 6.295514 31 C 8.888686 9.227564 10.637509 8.981060 7.706261 32 H 1.095337 2.815831 2.628468 2.157876 2.114885 33 H 2.845617 1.092648 3.454775 4.176926 2.610177 34 H 2.741755 1.088957 2.866791 4.219583 3.051451 35 H 2.160793 4.173355 3.534736 1.090871 2.732474 36 H 2.169529 4.237410 2.696979 1.093253 3.441256 37 H 2.165828 4.704276 4.013104 1.093144 2.734745 38 H 3.223476 2.413334 2.709635 3.774818 3.728391 39 H 3.727175 3.887367 2.128948 3.585352 4.897887 40 H 5.167413 5.049519 3.426721 5.667277 6.473965 41 H 5.610817 5.714766 3.426384 5.366783 6.999446 42 H 4.960601 2.863735 3.701829 6.235101 5.548526 43 H 4.950167 5.345720 7.143952 5.831337 3.498609 44 H 6.419970 4.446008 4.796066 7.181247 6.979380 45 H 6.339095 6.844639 8.564018 6.878474 4.849912 46 H 4.531605 5.075950 6.085709 4.613155 3.697515 47 H 8.283319 8.681107 10.363853 8.623938 6.868864 48 H 7.016075 7.389892 8.451522 6.966885 6.128839 16 17 18 19 20 16 C 0.000000 17 C 2.373758 0.000000 18 C 6.608019 6.747313 0.000000 19 C 1.385558 2.785575 7.971582 0.000000 20 C 2.760848 1.391676 8.091340 2.427633 0.000000 21 C 3.416830 4.103645 6.807978 4.129841 4.723482 22 C 6.633782 7.237404 1.373182 7.994970 8.514958 23 C 2.370804 2.388317 8.606394 1.388929 1.387965 24 C 7.865185 7.703606 1.467811 9.218416 9.079835 25 C 4.582248 4.099480 7.261456 5.180680 4.746719 26 C 9.092738 9.071470 2.508753 10.460428 10.444114 27 C 8.030469 7.448546 2.476579 9.331137 8.825696 28 C 10.275672 10.049401 3.777727 11.633926 11.433009 29 C 9.344824 8.605906 3.756577 10.625677 9.969420 30 C 10.392749 9.845489 4.267517 11.713205 11.222248 31 C 11.731308 11.053792 5.696806 13.035206 12.418164 32 H 2.754115 3.835875 4.316395 3.981647 4.807011 33 H 4.122590 4.470539 3.576270 5.447873 5.721547 34 H 2.914163 4.172004 4.665210 4.198054 5.169145 35 H 4.575960 3.812466 4.067425 5.600116 4.977896 36 H 3.399808 2.967770 5.339006 4.184477 3.826481 37 H 4.577082 4.602315 4.331003 5.543211 5.560927 38 H 3.983934 2.882400 4.847314 5.034109 4.193842 39 H 3.353137 1.084445 6.519906 3.869935 2.151225 40 H 2.154530 3.869325 8.638121 1.083793 3.413618 41 H 3.845307 2.167322 8.855204 3.403056 1.084566 42 H 3.320093 4.597701 7.070875 3.958260 5.097305 43 H 7.550666 8.273166 2.218354 8.903037 9.538883 44 H 5.463633 4.625547 7.983297 5.940219 5.159227 45 H 9.235703 9.481460 2.741076 10.607500 10.829551 46 H 7.246845 6.471691 2.660857 8.502332 7.838101 47 H 11.219798 11.088449 4.657021 12.587347 12.471034 48 H 9.669906 8.673347 4.626612 10.893074 10.000593 21 22 23 24 25 21 C 0.000000 22 C 6.829443 0.000000 23 C 4.712835 8.822913 0.000000 24 C 7.815610 2.537892 9.737200 0.000000 25 C 2.086971 7.640539 5.230599 7.968569 0.000000 26 C 8.918274 3.035376 11.051423 1.402874 9.144367 27 C 7.919118 3.766341 9.657543 1.403084 7.713980 28 C 9.955057 4.416463 12.138698 2.424480 9.967676 29 C 9.067637 4.950164 10.879225 2.424594 8.668786 30 C 10.025759 5.215658 12.064627 2.799986 9.754644 31 C 11.255736 6.621324 13.323818 4.229304 10.833449 32 H 4.794681 4.236052 4.840896 5.688527 5.922335 33 H 3.252713 3.763291 6.105212 4.577743 3.887681 34 H 2.648982 4.456860 5.153448 5.924577 4.131642 35 H 6.297583 4.863513 5.741175 4.854579 6.446543 36 H 5.964768 5.804073 4.338307 6.371689 6.410709 37 H 6.875078 4.702692 5.954722 5.379211 7.495052 38 H 3.676776 5.578068 5.087226 5.513531 3.139429 39 H 4.575343 7.201740 3.376994 7.304140 4.136757 40 H 4.611365 8.511944 2.163337 9.949888 5.906230 41 H 5.541623 9.383790 2.145447 9.744768 5.234058 42 H 1.080809 6.889397 4.799530 8.198105 3.146929 43 H 7.558593 1.081071 9.794019 2.946575 8.433474 44 H 3.131876 8.475389 5.778528 8.553783 1.081060 45 H 9.111128 2.745881 11.316241 2.163432 9.562465 46 H 7.252943 4.022161 8.733187 2.146499 6.937631 47 H 10.843973 5.084517 13.140672 3.409967 10.915902 48 H 9.360627 5.891304 11.013449 3.410158 8.729272 26 27 28 29 30 26 C 0.000000 27 C 2.417286 0.000000 28 C 1.385810 2.791771 0.000000 29 C 2.791135 1.386418 2.428716 0.000000 30 C 2.412111 2.412347 1.402828 1.401992 0.000000 31 C 3.718068 3.719529 2.451971 2.453129 1.429319 32 H 6.812659 6.127620 8.077097 7.505884 8.383887 33 H 5.690878 4.831642 6.773605 6.067141 6.938379 34 H 6.973878 6.357514 8.186922 7.667080 8.495846 35 H 6.174284 4.652868 7.111467 5.832709 6.968639 36 H 7.656360 6.333322 8.708760 7.566090 8.673064 37 H 6.515468 5.585498 7.613247 6.830161 7.754326 38 H 6.856768 5.120667 7.694957 6.191109 7.409013 39 H 8.699040 6.869912 9.567950 7.933499 9.231347 40 H 11.135266 10.169876 12.358123 11.492289 12.525607 41 H 11.131700 9.359952 12.045590 10.422450 11.726597 42 H 9.235762 8.464427 10.355637 9.671839 10.557016 43 H 2.934298 4.308855 4.265891 5.310849 5.296250 44 H 9.731919 8.148429 10.446455 8.983507 10.106636 45 H 1.085623 3.405982 2.134720 3.876610 3.391172 46 H 3.395009 1.084938 3.876582 2.151675 3.401297 47 H 2.150618 3.877045 1.085316 3.410295 2.157842 48 H 3.876503 2.151027 3.410414 1.085396 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.782900 0.000000 33 H 8.250096 3.316167 0.000000 34 H 9.856592 2.587018 1.779329 0.000000 35 H 8.208785 3.061825 4.260700 4.715333 0.000000 36 H 9.947939 2.506009 4.735161 4.531446 1.776328 37 H 9.061696 2.488013 4.899718 4.856969 1.774671 38 H 8.570534 4.032753 2.550262 3.470726 3.470088 39 H 10.370719 4.283758 4.506136 4.628529 3.475099 40 H 13.874478 4.519550 6.127192 4.670327 6.485409 41 H 12.857229 5.782325 6.574387 6.174285 5.530712 42 H 11.835498 4.719606 3.649715 2.548302 6.702687 43 H 6.631196 5.175899 4.582103 5.222777 5.926030 44 H 11.090071 6.855820 4.776411 5.183111 7.044101 45 H 4.584532 6.847343 5.921654 7.008100 6.631681 46 H 4.601719 5.549694 4.320189 5.838862 3.811979 47 H 2.670973 8.960935 7.677325 9.038566 8.126710 48 H 2.672964 8.033063 6.544794 8.189077 6.060880 36 37 38 39 40 36 H 0.000000 37 H 1.775210 0.000000 38 H 3.967033 4.812271 0.000000 39 H 3.088282 4.639660 2.414418 0.000000 40 H 5.007133 6.212001 6.009182 4.953647 0.000000 41 H 4.482233 6.253656 4.750566 2.505214 4.301129 42 H 6.199823 7.012856 4.499806 5.237844 4.202210 43 H 6.851089 5.680611 6.555439 8.257196 9.353788 44 H 7.085074 8.241463 3.659540 4.497400 6.696295 45 H 7.965300 6.712453 7.401823 9.220195 11.194846 46 H 5.504329 4.986066 4.188334 5.838631 9.391940 47 H 9.694376 8.521050 8.734889 10.631899 13.275285 48 H 7.813521 7.252582 6.266600 7.895664 11.816348 41 42 43 44 45 41 H 0.000000 42 H 6.004355 0.000000 43 H 10.426370 7.552406 0.000000 44 H 5.442559 4.163506 9.270946 0.000000 45 H 11.588473 9.307120 2.292482 10.232319 0.000000 46 H 8.328544 7.861774 4.770457 7.344052 4.296487 47 H 13.103777 11.199862 4.726724 11.403571 2.462781 48 H 10.347965 10.055499 6.330010 8.922104 4.961942 46 47 48 46 H 0.000000 47 H 4.961878 0.000000 48 H 2.488949 4.303729 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864665 0.0631491 0.0603766 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.5109045666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4565542066 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000018 -0.000017 -0.000006 Rot= 1.000000 0.000005 -0.000003 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3137. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3137. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3342 2938. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377385 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005490 -0.000001506 0.000013750 2 9 0.000000766 -0.000002363 0.000001651 3 9 0.000001827 0.000001459 -0.000000202 4 8 -0.000016210 0.000007871 0.000000048 5 7 0.000000801 -0.000003514 -0.000007394 6 7 -0.000002379 -0.000000917 -0.000008265 7 7 -0.000004263 -0.000009349 0.000001605 8 7 -0.000006357 0.000009632 0.000008937 9 7 0.000011099 0.000003627 0.000000857 10 6 0.000004865 0.000011431 -0.000010409 11 6 -0.000000950 -0.000013270 0.000015568 12 6 -0.000002621 -0.000001506 0.000005581 13 6 0.000003322 -0.000001829 0.000018078 14 6 0.000001171 0.000010560 0.000004957 15 6 0.000004292 0.000000926 -0.000020845 16 6 0.000007572 0.000007360 -0.000012183 17 6 -0.000003748 -0.000000377 -0.000001715 18 6 0.000010605 0.000005327 0.000002675 19 6 -0.000004181 -0.000000600 -0.000002955 20 6 0.000010425 0.000004640 -0.000002135 21 6 -0.000002642 0.000002156 0.000000065 22 6 -0.000008643 -0.000005149 -0.000004312 23 6 -0.000008320 -0.000003712 0.000009485 24 6 -0.000008877 0.000002383 -0.000003001 25 6 0.000008570 -0.000003132 -0.000003889 26 6 -0.000008642 -0.000004215 0.000002824 27 6 0.000000455 -0.000007976 0.000010953 28 6 0.000012866 0.000004679 -0.000008162 29 6 0.000001296 0.000004700 -0.000009184 30 6 0.000003286 -0.000002338 0.000012453 31 6 -0.000014805 -0.000005684 -0.000008520 32 1 -0.000001329 0.000002910 -0.000005048 33 1 -0.000000416 -0.000000311 0.000000356 34 1 0.000004418 -0.000001192 0.000002657 35 1 -0.000000790 -0.000000706 -0.000002203 36 1 -0.000001877 0.000001023 -0.000000717 37 1 0.000000582 -0.000000451 0.000000484 38 1 0.000006433 -0.000004659 0.000003156 39 1 -0.000001801 0.000000210 -0.000001978 40 1 0.000000369 0.000000597 -0.000000189 41 1 -0.000000491 0.000000984 0.000001390 42 1 0.000002496 -0.000005438 -0.000001519 43 1 -0.000002981 -0.000002773 -0.000000257 44 1 0.000000463 0.000000735 0.000001964 45 1 0.000001205 0.000001216 -0.000004449 46 1 -0.000001128 0.000000197 0.000000229 47 1 -0.000002216 -0.000000454 -0.000003207 48 1 0.000000989 -0.000001205 0.000003016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020845 RMS 0.000006073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021096 RMS 0.000003643 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.32D-08 DEPred=-3.54D-08 R= 6.56D-01 Trust test= 6.56D-01 RLast= 1.54D-03 DXMaxT set to 1.94D-01 ITU= 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00234 0.00366 0.00490 0.00690 0.00854 Eigenvalues --- 0.01002 0.01171 0.01319 0.01507 0.01658 Eigenvalues --- 0.01711 0.01780 0.01801 0.01991 0.01992 Eigenvalues --- 0.02060 0.02071 0.02124 0.02131 0.02166 Eigenvalues --- 0.02168 0.02171 0.02179 0.02196 0.02199 Eigenvalues --- 0.02203 0.02221 0.02225 0.02241 0.02249 Eigenvalues --- 0.02261 0.02407 0.02439 0.02503 0.02545 Eigenvalues --- 0.02704 0.02829 0.03990 0.04883 0.05154 Eigenvalues --- 0.05499 0.05644 0.05700 0.05881 0.06208 Eigenvalues --- 0.06723 0.07904 0.08139 0.09214 0.12699 Eigenvalues --- 0.14628 0.15932 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16004 Eigenvalues --- 0.16008 0.16024 0.16085 0.16326 0.16914 Eigenvalues --- 0.17334 0.19059 0.20425 0.21948 0.22322 Eigenvalues --- 0.22626 0.23216 0.23559 0.23728 0.24068 Eigenvalues --- 0.24167 0.24682 0.24832 0.24918 0.24996 Eigenvalues --- 0.25002 0.25185 0.25797 0.25876 0.27387 Eigenvalues --- 0.27578 0.28462 0.29336 0.29391 0.30373 Eigenvalues --- 0.32186 0.33211 0.33598 0.34265 0.34450 Eigenvalues --- 0.34479 0.34497 0.34664 0.34786 0.35294 Eigenvalues --- 0.35341 0.35355 0.35391 0.35435 0.35462 Eigenvalues --- 0.35557 0.35885 0.35891 0.35975 0.36129 Eigenvalues --- 0.36694 0.40835 0.41409 0.41543 0.42272 Eigenvalues --- 0.42850 0.43390 0.44812 0.45339 0.46026 Eigenvalues --- 0.46493 0.46869 0.47351 0.47579 0.47699 Eigenvalues --- 0.47907 0.48513 0.49249 0.49661 0.52100 Eigenvalues --- 0.52795 0.53669 0.55268 0.56086 0.60332 Eigenvalues --- 0.62004 0.65298 1.25980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.11459092D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.04604 0.09877 -0.06487 -0.06085 -0.01741 RFO-DIIS coefs: -0.00168 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023279 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30859 0.00001 -0.00001 0.00003 0.00002 3.30861 R2 3.23897 -0.00001 0.00000 -0.00003 -0.00002 3.23895 R3 2.56098 0.00000 -0.00000 0.00000 -0.00000 2.56098 R4 2.53421 -0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65924 -0.00001 0.00000 -0.00001 -0.00001 2.65924 R6 1.84523 -0.00001 0.00000 -0.00001 -0.00001 1.84522 R7 2.55200 -0.00001 0.00000 -0.00002 -0.00002 2.55198 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 -0.00000 0.00000 0.00000 2.53602 R10 2.44921 0.00000 0.00000 0.00000 0.00000 2.44921 R11 2.59864 0.00001 -0.00000 0.00001 0.00001 2.59865 R12 2.50168 -0.00000 0.00000 -0.00000 0.00000 2.50168 R13 2.49881 0.00000 0.00000 0.00001 0.00001 2.49882 R14 2.55688 0.00001 -0.00000 0.00001 0.00001 2.55689 R15 2.19792 0.00001 -0.00000 0.00001 0.00001 2.19793 R16 2.94195 0.00000 -0.00000 0.00000 -0.00000 2.94195 R17 2.92833 -0.00001 0.00000 -0.00001 -0.00001 2.92831 R18 2.89453 -0.00001 0.00001 -0.00003 -0.00002 2.89451 R19 2.89062 -0.00001 0.00001 -0.00003 -0.00002 2.89060 R20 2.83882 -0.00000 0.00001 -0.00001 -0.00001 2.83881 R21 2.06989 -0.00000 0.00000 -0.00001 -0.00001 2.06988 R22 2.06481 -0.00000 -0.00000 -0.00000 -0.00000 2.06480 R23 2.05783 0.00000 -0.00000 0.00000 0.00000 2.05783 R24 2.63586 -0.00001 0.00001 -0.00002 -0.00002 2.63585 R25 2.63760 0.00000 -0.00000 0.00001 0.00001 2.63760 R26 2.06145 0.00000 -0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 -0.00000 0.00000 0.00000 2.06574 R29 2.61832 0.00000 -0.00001 0.00001 0.00000 2.61833 R30 2.62989 -0.00001 0.00000 -0.00001 -0.00001 2.62988 R31 2.04930 0.00000 -0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77376 -0.00001 0.00001 -0.00001 -0.00001 2.77375 R34 2.62470 -0.00000 0.00001 -0.00001 -0.00000 2.62469 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62287 0.00001 -0.00000 0.00001 0.00001 2.62288 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 -0.00000 -0.00000 2.04243 R39 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R40 2.65105 0.00000 0.00000 0.00000 0.00001 2.65105 R41 2.65145 -0.00001 0.00001 -0.00002 -0.00001 2.65144 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61880 0.00001 -0.00001 0.00002 0.00001 2.61881 R44 2.05153 -0.00000 0.00000 -0.00001 -0.00001 2.05152 R45 2.61995 0.00000 -0.00000 0.00001 0.00000 2.61995 R46 2.05023 0.00000 -0.00000 0.00000 -0.00000 2.05023 R47 2.65096 -0.00001 0.00001 -0.00001 -0.00001 2.65095 R48 2.05095 -0.00000 0.00000 -0.00001 -0.00001 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05110 -0.00000 0.00000 -0.00001 -0.00001 2.05109 R51 2.70102 -0.00000 -0.00000 -0.00000 -0.00001 2.70101 A1 1.56039 -0.00000 0.00001 -0.00002 -0.00001 1.56038 A2 1.86157 0.00000 -0.00002 0.00002 0.00000 1.86157 A3 2.09055 -0.00001 0.00002 -0.00002 -0.00000 2.09055 A4 1.91170 0.00000 0.00000 -0.00001 -0.00000 1.91169 A5 2.26836 0.00001 -0.00001 0.00003 0.00002 2.26838 A6 1.95711 -0.00001 0.00000 -0.00002 -0.00002 1.95710 A7 1.78976 0.00000 0.00000 -0.00000 0.00000 1.78976 A8 1.78946 -0.00001 0.00001 -0.00003 -0.00002 1.78943 A9 1.87883 0.00000 -0.00001 0.00004 0.00003 1.87886 A10 1.90022 -0.00000 -0.00001 0.00003 0.00002 1.90024 A11 1.93696 -0.00000 0.00001 -0.00002 -0.00001 1.93695 A12 1.92267 0.00000 0.00001 -0.00000 0.00001 1.92268 A13 1.90715 -0.00000 0.00001 -0.00004 -0.00003 1.90712 A14 1.91771 0.00000 0.00000 -0.00001 -0.00001 1.91769 A15 1.93932 -0.00000 0.00001 -0.00003 -0.00002 1.93930 A16 1.94441 0.00000 0.00000 0.00001 0.00001 1.94442 A17 1.85757 -0.00000 0.00001 -0.00002 -0.00002 1.85756 A18 1.92501 -0.00000 -0.00000 -0.00001 -0.00001 1.92500 A19 1.91058 0.00000 -0.00001 0.00001 0.00000 1.91058 A20 1.88473 0.00000 -0.00001 0.00005 0.00003 1.88477 A21 1.91844 -0.00002 0.00000 -0.00005 -0.00005 1.91839 A22 1.90280 0.00001 0.00001 -0.00001 0.00000 1.90280 A23 1.88351 0.00001 -0.00002 0.00005 0.00003 1.88354 A24 1.89600 0.00000 0.00001 -0.00001 -0.00001 1.89600 A25 1.95498 0.00001 -0.00001 0.00004 0.00003 1.95501 A26 1.90755 -0.00000 0.00000 -0.00001 -0.00001 1.90754 A27 2.14432 0.00001 -0.00001 0.00001 0.00000 2.14432 A28 2.10449 -0.00000 0.00001 -0.00001 -0.00000 2.10449 A29 2.03436 -0.00000 0.00000 -0.00001 -0.00000 2.03435 A30 1.91915 0.00000 0.00000 0.00002 0.00002 1.91917 A31 1.92875 -0.00000 -0.00000 -0.00001 -0.00001 1.92874 A32 1.92375 -0.00000 -0.00000 -0.00001 -0.00002 1.92373 A33 1.89957 -0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89710 -0.00000 -0.00000 0.00000 0.00000 1.89711 A35 1.89492 0.00000 -0.00000 0.00001 0.00000 1.89492 A36 1.98368 0.00000 -0.00000 0.00002 0.00001 1.98369 A37 2.12184 -0.00001 0.00002 -0.00005 -0.00003 2.12181 A38 2.17755 0.00001 -0.00001 0.00003 0.00002 2.17757 A39 2.08186 -0.00000 0.00000 -0.00001 -0.00001 2.08185 A40 2.04552 -0.00000 0.00000 -0.00000 0.00000 2.04552 A41 2.15577 0.00000 -0.00000 0.00001 0.00001 2.15578 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05465 0.00000 0.00000 0.00001 0.00002 2.05467 A44 2.09661 -0.00000 -0.00000 -0.00001 -0.00002 2.09660 A45 2.00159 -0.00000 -0.00000 -0.00000 -0.00000 2.00159 A46 2.07272 -0.00000 0.00001 -0.00001 -0.00001 2.07271 A47 2.20876 0.00000 -0.00001 0.00002 0.00001 2.20877 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11216 0.00000 0.00000 0.00000 0.00001 2.11216 A50 2.12184 -0.00000 -0.00000 -0.00000 -0.00000 2.12184 A51 2.06748 0.00000 -0.00000 0.00001 0.00000 2.06748 A52 2.12328 -0.00000 -0.00000 -0.00000 -0.00000 2.12328 A53 2.09243 -0.00000 0.00000 -0.00001 -0.00000 2.09243 A54 1.92816 0.00000 -0.00001 0.00002 0.00001 1.92818 A55 2.14072 -0.00001 0.00001 -0.00004 -0.00003 2.14069 A56 2.21428 0.00000 -0.00000 0.00002 0.00002 2.21430 A57 1.92199 0.00001 -0.00001 0.00002 0.00002 1.92200 A58 2.11039 -0.00001 0.00000 -0.00003 -0.00003 2.11036 A59 2.25073 0.00000 0.00001 0.00001 0.00001 2.25075 A60 2.06928 0.00000 -0.00000 0.00001 0.00001 2.06929 A61 2.08623 -0.00000 0.00000 -0.00000 -0.00000 2.08623 A62 2.12768 -0.00000 0.00000 -0.00001 -0.00001 2.12767 A63 2.12614 0.00001 -0.00001 0.00002 0.00002 2.12616 A64 2.08068 -0.00000 0.00001 -0.00001 -0.00001 2.08067 A65 2.07637 -0.00000 0.00000 -0.00001 -0.00001 2.07636 A66 2.00544 0.00000 -0.00001 0.00002 0.00001 2.00545 A67 2.12206 -0.00000 -0.00000 -0.00001 -0.00001 2.12205 A68 2.15565 -0.00000 0.00001 -0.00001 -0.00000 2.15565 A69 2.10795 0.00000 -0.00000 0.00001 0.00001 2.10796 A70 2.09850 0.00000 0.00000 0.00000 0.00001 2.09851 A71 2.07665 -0.00000 -0.00000 -0.00001 -0.00001 2.07664 A72 2.10708 0.00000 -0.00000 0.00001 0.00001 2.10709 A73 2.07158 -0.00000 0.00000 -0.00001 -0.00001 2.07158 A74 2.10451 -0.00000 -0.00000 0.00000 -0.00000 2.10451 A75 2.09019 -0.00000 -0.00000 -0.00001 -0.00001 2.09019 A76 2.10315 0.00000 -0.00000 0.00001 0.00000 2.10315 A77 2.08983 0.00000 0.00000 -0.00000 0.00000 2.08983 A78 2.09081 -0.00000 -0.00000 -0.00000 -0.00001 2.09081 A79 2.10280 0.00000 -0.00000 0.00001 0.00001 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 0.00000 2.08956 A81 2.09393 0.00000 0.00000 0.00000 0.00001 2.09393 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 -0.00000 0.00000 -0.00000 2.09595 A84 3.14085 -0.00001 -0.00007 -0.00012 -0.00019 3.14066 A85 3.14096 -0.00000 0.00003 -0.00024 -0.00022 3.14074 D1 0.00527 0.00000 0.00000 0.00000 0.00001 0.00528 D2 -3.12074 0.00000 -0.00002 0.00004 0.00002 -3.12072 D3 -0.00484 0.00000 -0.00000 0.00002 0.00001 -0.00482 D4 3.12474 0.00000 0.00002 0.00001 0.00003 3.12477 D5 -2.84313 0.00000 -0.00016 0.00014 -0.00002 -2.84315 D6 -0.75909 0.00001 -0.00017 0.00018 0.00001 -0.75907 D7 1.35379 0.00000 -0.00017 0.00017 0.00000 1.35380 D8 3.00335 0.00000 0.00006 0.00010 0.00017 3.00352 D9 0.01503 0.00000 -0.00002 0.00009 0.00007 0.01510 D10 -1.01687 0.00000 0.00009 0.00006 0.00015 -1.01673 D11 1.05959 -0.00000 0.00011 0.00000 0.00011 1.05971 D12 3.12967 0.00000 0.00011 0.00001 0.00012 3.12979 D13 1.93586 0.00000 0.00019 0.00006 0.00026 1.93612 D14 -2.27086 -0.00000 0.00021 0.00001 0.00022 -2.27063 D15 -0.20078 0.00000 0.00021 0.00002 0.00023 -0.20055 D16 -0.02248 -0.00000 0.00002 -0.00012 -0.00009 -0.02257 D17 3.12519 -0.00000 0.00002 -0.00007 -0.00006 3.12514 D18 -2.99030 -0.00000 -0.00007 -0.00012 -0.00019 -2.99050 D19 0.15737 -0.00000 -0.00008 -0.00008 -0.00016 0.15721 D20 -0.00409 -0.00000 0.00000 -0.00003 -0.00002 -0.00412 D21 3.12134 -0.00000 0.00002 -0.00006 -0.00004 3.12129 D22 0.00023 0.00000 -0.00001 0.00004 0.00004 0.00026 D23 -3.12609 0.00000 -0.00002 0.00001 -0.00000 -3.12609 D24 -0.00321 -0.00000 0.00001 -0.00004 -0.00003 -0.00325 D25 3.13082 -0.00000 0.00002 -0.00005 -0.00003 3.13079 D26 0.01892 0.00000 -0.00002 0.00008 0.00007 0.01899 D27 -3.12907 0.00000 -0.00001 0.00004 0.00003 -3.12904 D28 -0.00967 -0.00000 0.00000 -0.00002 -0.00002 -0.00969 D29 3.13965 -0.00000 -0.00000 -0.00002 -0.00002 3.13962 D30 -0.91617 0.00000 -0.00004 0.00003 -0.00001 -0.91618 D31 1.23790 -0.00000 -0.00004 0.00000 -0.00003 1.23786 D32 -2.99489 0.00000 -0.00005 0.00005 0.00001 -2.99489 D33 -2.98585 -0.00000 -0.00002 -0.00003 -0.00005 -2.98590 D34 -0.83178 -0.00000 -0.00002 -0.00006 -0.00007 -0.83186 D35 1.21861 0.00000 -0.00003 -0.00001 -0.00003 1.21858 D36 1.18896 -0.00000 -0.00004 0.00001 -0.00002 1.18894 D37 -2.94016 -0.00000 -0.00003 -0.00001 -0.00004 -2.94020 D38 -0.88976 0.00000 -0.00004 0.00003 -0.00000 -0.88977 D39 1.24382 -0.00000 0.00005 -0.00007 -0.00002 1.24380 D40 -0.83682 -0.00000 0.00003 -0.00002 0.00001 -0.83681 D41 -2.94562 -0.00000 0.00002 -0.00002 0.00000 -2.94562 D42 -2.98285 0.00000 0.00003 0.00000 0.00003 -2.98282 D43 1.21971 0.00000 0.00001 0.00005 0.00006 1.21976 D44 -0.88910 0.00000 0.00000 0.00005 0.00005 -0.88905 D45 -0.88081 -0.00000 0.00004 -0.00005 -0.00001 -0.88083 D46 -2.96145 0.00000 0.00003 -0.00001 0.00002 -2.96143 D47 1.21293 0.00000 0.00002 -0.00001 0.00001 1.21294 D48 -3.04495 0.00000 0.00002 -0.00003 -0.00001 -3.04496 D49 0.08919 0.00000 0.00001 0.00002 0.00003 0.08922 D50 1.16899 -0.00000 0.00002 -0.00004 -0.00002 1.16898 D51 -1.98005 -0.00000 0.00002 0.00000 0.00003 -1.98003 D52 -0.94240 -0.00000 0.00001 -0.00001 -0.00000 -0.94240 D53 2.19174 -0.00000 0.00000 0.00004 0.00004 2.19178 D54 1.11664 0.00000 0.00002 -0.00002 -0.00001 1.11663 D55 -0.98078 0.00000 0.00001 -0.00002 -0.00001 -0.98079 D56 -3.07537 0.00000 0.00002 -0.00001 0.00000 -3.07536 D57 -1.04850 -0.00000 0.00001 -0.00001 0.00000 -1.04849 D58 3.13727 -0.00000 0.00000 -0.00001 -0.00001 3.13727 D59 1.04269 0.00000 0.00001 0.00000 0.00001 1.04270 D60 -3.11988 -0.00000 0.00003 -0.00006 -0.00004 -3.11991 D61 1.06589 -0.00000 0.00002 -0.00006 -0.00004 1.06585 D62 -1.02869 -0.00000 0.00003 -0.00006 -0.00003 -1.02872 D63 1.88647 0.00000 -0.00013 0.00003 -0.00010 1.88636 D64 -1.23775 0.00000 -0.00015 0.00007 -0.00008 -1.23783 D65 -2.23453 -0.00000 -0.00011 -0.00001 -0.00013 -2.23466 D66 0.92444 -0.00000 -0.00014 0.00003 -0.00011 0.92433 D67 -0.14742 0.00000 -0.00013 0.00002 -0.00011 -0.14753 D68 3.01155 0.00000 -0.00015 0.00006 -0.00009 3.01145 D69 -0.00363 -0.00000 -0.00000 -0.00002 -0.00002 -0.00365 D70 3.12956 0.00000 -0.00001 0.00004 0.00004 3.12960 D71 -3.13804 -0.00000 -0.00000 -0.00007 -0.00007 -3.13811 D72 -0.00485 0.00000 -0.00000 -0.00000 -0.00001 -0.00486 D73 -3.13202 -0.00000 0.00000 -0.00002 -0.00001 -3.13203 D74 0.01665 -0.00000 0.00000 -0.00001 -0.00001 0.01663 D75 0.00257 0.00000 -0.00000 0.00003 0.00003 0.00260 D76 -3.13195 0.00000 -0.00000 0.00003 0.00003 -3.13192 D77 3.13656 0.00000 0.00000 0.00005 0.00005 3.13661 D78 -0.00235 0.00000 -0.00000 0.00005 0.00004 -0.00231 D79 0.00321 -0.00000 0.00000 -0.00001 -0.00001 0.00320 D80 -3.13570 -0.00000 0.00000 -0.00002 -0.00001 -3.13572 D81 0.00115 -0.00000 0.00000 -0.00003 -0.00003 0.00112 D82 -3.14128 -0.00000 0.00000 -0.00001 -0.00000 -3.14129 D83 3.13550 -0.00000 0.00000 -0.00004 -0.00003 3.13547 D84 -0.00693 -0.00000 0.00000 -0.00001 -0.00001 -0.00694 D85 0.00373 -0.00000 0.00001 -0.00004 -0.00003 0.00370 D86 -3.12460 -0.00000 -0.00002 -0.00003 -0.00005 -3.12465 D87 3.12865 -0.00000 0.00002 -0.00000 0.00001 3.12866 D88 0.00032 0.00000 -0.00001 0.00000 -0.00001 0.00031 D89 -2.95716 -0.00000 -0.00013 -0.00007 -0.00020 -2.95736 D90 0.18733 -0.00000 -0.00012 -0.00013 -0.00025 0.18708 D91 0.20172 -0.00000 -0.00014 -0.00010 -0.00024 0.20147 D92 -2.93697 -0.00000 -0.00013 -0.00017 -0.00030 -2.93727 D93 -3.14132 0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 0.00000 -0.00000 0.00001 0.00001 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00001 0.00001 3.13977 D97 3.13924 0.00000 -0.00000 0.00003 0.00002 3.13926 D98 -0.00295 0.00000 -0.00000 0.00002 0.00001 -0.00294 D99 -0.00153 -0.00000 -0.00000 -0.00000 -0.00001 -0.00153 D100 3.13947 -0.00000 -0.00000 -0.00001 -0.00001 3.13945 D101 -3.12962 -0.00000 -0.00000 -0.00005 -0.00005 -3.12967 D102 0.02633 -0.00000 -0.00001 -0.00005 -0.00006 0.02627 D103 0.00908 0.00000 -0.00001 0.00002 0.00000 0.00908 D104 -3.11815 0.00000 -0.00002 0.00001 -0.00001 -3.11816 D105 3.13119 0.00000 0.00000 0.00005 0.00005 3.13124 D106 -0.00717 0.00000 0.00001 0.00005 0.00005 -0.00712 D107 -0.00758 -0.00000 0.00001 -0.00002 -0.00000 -0.00759 D108 3.13724 -0.00000 0.00001 -0.00002 -0.00000 3.13724 D109 -0.00436 -0.00000 0.00001 -0.00001 -0.00001 -0.00437 D110 -3.13919 0.00000 -0.00000 0.00000 0.00000 -3.13919 D111 3.12305 -0.00000 0.00002 -0.00001 0.00000 3.12306 D112 -0.01178 0.00000 0.00001 0.00001 0.00002 -0.01177 D113 0.00140 0.00000 -0.00000 0.00002 0.00001 0.00141 D114 -3.13815 -0.00000 0.00000 -0.00001 -0.00001 -3.13816 D115 3.13970 0.00000 -0.00001 0.00002 0.00001 3.13971 D116 0.00015 -0.00000 -0.00000 -0.00001 -0.00001 0.00014 D117 -0.00197 0.00000 0.00000 0.00001 0.00001 -0.00195 D118 -3.14059 0.00000 -0.00001 0.00003 0.00003 -3.14056 D119 3.13292 0.00000 0.00001 -0.00001 0.00000 3.13292 D120 -0.00570 0.00000 0.00000 0.00002 0.00002 -0.00568 D121 0.00344 -0.00000 -0.00000 -0.00001 -0.00002 0.00342 D122 -3.14113 -0.00000 0.00000 -0.00004 -0.00003 -3.14116 D123 -3.14018 0.00000 -0.00001 0.00001 0.00001 -3.14018 D124 -0.00157 -0.00000 -0.00000 -0.00001 -0.00001 -0.00158 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001422 0.000006 NO RMS Displacement 0.000233 0.000004 NO Predicted change in Energy=-9.608806D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748132 -1.665739 2.622661 2 9 0 -3.555381 -0.966298 1.769298 3 9 0 -6.962213 -0.892329 -1.447449 4 8 0 -0.770971 0.250218 -1.225821 5 7 0 -2.107489 1.983675 0.748204 6 7 0 1.548543 -1.080829 0.259701 7 7 0 -1.831786 2.689204 -0.369799 8 7 0 -3.693116 3.487564 0.625139 9 7 0 8.589180 0.982970 -1.724603 10 6 0 -1.492560 -0.226645 -0.115802 11 6 0 -0.878177 -1.597398 0.293142 12 6 0 -1.353616 0.788922 1.046338 13 6 0 -2.971450 -0.419509 -0.464821 14 6 0 -0.803412 -2.546798 -0.903873 15 6 0 0.481484 -1.427051 0.908783 16 6 0 -3.932261 -0.775387 0.481619 17 6 0 -3.422571 -0.233055 -1.772441 18 6 0 2.645217 -0.977891 1.082948 19 6 0 -5.275382 -0.939976 0.183773 20 6 0 -4.760200 -0.388584 -2.123596 21 6 0 -3.225396 2.461810 1.316216 22 6 0 2.398341 -1.257117 2.404583 23 6 0 -5.667436 -0.739414 -1.133493 24 6 0 3.930340 -0.573949 0.500067 25 6 0 -2.810851 3.579851 -0.396540 26 6 0 5.129364 -0.656768 1.223631 27 6 0 3.962930 -0.088048 -0.815787 28 6 0 6.328811 -0.256212 0.656735 29 6 0 5.157642 0.313729 -1.393194 30 6 0 6.348527 0.233436 -0.657713 31 6 0 7.583677 0.646424 -1.246597 32 1 0 -1.543281 -2.020477 1.053664 33 1 0 -0.298711 1.051579 1.156178 34 1 0 -1.723806 0.385320 1.987557 35 1 0 -0.125432 -2.143458 -1.657306 36 1 0 -1.792090 -2.676743 -1.352016 37 1 0 -0.433275 -3.525468 -0.587378 38 1 0 -0.968810 1.203551 -1.299769 39 1 0 -2.689768 0.035067 -2.525522 40 1 0 -5.988727 -1.212207 0.952951 41 1 0 -5.101967 -0.241960 -3.142409 42 1 0 -3.647588 2.040615 2.217599 43 1 0 3.080263 -1.233822 3.243124 44 1 0 -2.879879 4.322065 -1.179510 45 1 0 5.131175 -1.049988 2.235530 46 1 0 3.033656 -0.029734 -1.372686 47 1 0 7.254133 -0.324303 1.219804 48 1 0 5.177783 0.691980 -2.410345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442710 0.000000 3 F 8.752907 4.686090 0.000000 4 O 4.559538 4.266567 6.299684 0.000000 5 N 4.998638 3.441129 6.054803 2.947529 0.000000 6 N 2.562490 5.323724 8.682331 3.059184 4.795454 7 N 5.880163 4.572659 6.349015 2.794057 1.350449 8 N 7.090227 4.600539 5.845175 4.737657 2.188845 9 N 9.348604 12.786608 15.666505 9.402028 11.024287 10 C 3.819800 2.890661 5.668644 1.407207 2.451562 11 C 2.841867 3.121657 6.367282 2.394249 3.813446 12 C 3.595483 2.907101 6.364114 2.406738 1.443829 13 C 4.992087 2.373023 4.137065 2.422760 2.827216 14 C 3.952214 4.149356 6.400279 2.815671 4.995514 15 C 1.750843 4.153199 7.826007 2.989717 4.285046 16 C 5.223301 1.355214 3.593826 3.736439 3.318627 17 C 6.226096 3.619282 3.615153 2.750151 3.605133 18 C 2.538264 6.238479 9.935439 4.302209 5.609914 19 C 6.538932 2.339442 2.347031 4.867570 4.347628 20 C 7.382398 4.115819 2.357922 4.138601 4.572934 21 C 5.876426 3.473629 5.731657 4.168608 1.342001 22 C 1.713978 5.994578 10.128731 5.049399 5.792135 23 C 7.491748 3.597006 1.341044 4.996326 4.860990 24 C 3.977921 7.602690 11.069864 5.075457 6.561888 25 C 7.021264 5.090447 6.191818 3.991901 2.086369 26 C 4.708556 8.707373 12.385330 6.452627 7.718161 27 C 4.964570 7.998686 10.972904 4.763651 6.602127 28 C 6.082401 9.971924 13.471583 7.362567 8.729067 29 C 6.284040 9.357168 12.179836 5.931315 7.756057 30 C 6.762554 10.267284 13.381585 7.142148 8.748950 31 C 8.187914 11.652258 14.628432 8.364063 9.984296 32 H 2.799672 2.381590 6.073970 3.308863 4.055228 33 H 3.260410 3.879902 7.413495 2.557172 2.075312 34 H 3.274245 2.286738 6.393165 3.354393 2.058628 35 H 4.394252 4.989175 6.953484 2.516463 5.171871 36 H 4.824201 3.972080 5.470230 3.102533 5.121513 37 H 3.893413 4.674486 7.092262 3.844145 5.910789 38 H 5.154238 4.562649 6.351016 0.976449 2.469691 39 H 6.419945 4.494163 4.502898 2.327509 3.854011 40 H 6.955494 2.578385 2.609965 5.840438 5.031858 41 H 8.335877 5.200141 2.599305 4.761625 5.390475 42 H 5.763982 3.041546 5.746432 4.830900 2.129383 43 H 2.451604 6.802610 11.089158 6.083243 6.594670 44 H 7.966980 6.092500 6.627756 4.585801 3.127417 45 H 4.442982 8.699461 12.642754 6.964683 7.988335 46 H 4.884970 7.359661 10.033297 3.817738 5.914673 47 H 6.789367 10.842494 14.475544 8.409129 9.653451 48 H 7.107165 9.822802 12.280745 6.081605 8.044879 6 7 8 9 10 6 N 0.000000 7 N 5.102552 0.000000 8 N 6.962668 2.256509 0.000000 9 N 7.600480 10.646279 12.753395 0.000000 10 C 3.181028 2.946483 4.380273 10.280704 0.000000 11 C 2.481316 4.441150 5.821593 10.018006 1.556812 12 C 3.540804 2.417677 3.596296 10.323515 1.549597 13 C 4.625215 3.312395 4.119956 11.713333 1.531708 14 C 3.005772 5.362695 6.863075 10.067455 2.545406 15 C 1.296067 4.891783 6.454547 8.858761 2.527370 16 C 5.493793 4.140084 4.272065 12.835331 2.571026 17 C 5.436938 3.610762 4.434478 12.073242 2.543509 18 C 1.375145 5.966708 7.766875 6.859884 4.372936 19 C 6.825801 5.033462 4.722444 14.126772 3.861131 20 C 6.779347 4.596106 4.870188 13.425584 3.838611 21 C 6.037963 2.199205 1.322317 12.288928 3.504452 22 C 2.313817 6.415965 7.923653 7.771400 4.749034 23 C 7.357167 5.201044 4.985786 14.372443 4.327612 24 C 2.446969 6.678841 8.638785 5.392397 5.468798 25 C 6.415365 1.323834 1.353047 11.767253 4.038083 26 C 3.732461 7.886200 9.765748 4.832303 6.769709 27 C 2.823394 6.441332 8.571832 4.834792 5.501959 28 C 4.867093 8.736394 10.698406 3.509361 7.859486 29 C 4.207428 7.452672 9.616799 3.511861 6.793299 30 C 5.060512 8.545829 10.633422 2.592409 7.873244 31 C 6.455632 9.674330 11.778860 1.163094 9.187983 32 H 3.327565 4.928547 5.928233 10.927316 2.141975 33 H 2.960267 2.713068 4.211652 9.343351 2.162652 34 H 3.980370 3.297979 3.918965 10.977022 2.202748 35 H 2.757951 5.284311 7.046016 9.258701 2.814151 36 H 4.037871 5.455246 6.746979 11.013768 2.760602 37 H 3.259051 6.373799 7.828115 10.150074 3.496670 38 H 3.739974 1.953647 4.042750 9.569969 1.929132 39 H 5.192878 3.525297 4.780492 11.347011 2.703434 40 H 7.570224 5.852421 5.240719 14.983440 4.725367 41 H 7.517136 5.193570 5.485310 13.818760 4.710457 42 H 6.369973 3.226831 2.152131 12.899537 3.902484 43 H 3.357139 7.250625 8.661639 7.742134 5.762594 44 H 7.132567 2.102467 2.148139 11.957675 4.873078 45 H 4.091467 8.321786 10.052406 5.636787 7.076759 46 H 2.444391 5.663120 7.849341 5.658027 4.701612 47 H 5.835056 9.703709 11.607162 3.487241 8.848616 48 H 4.841836 7.568803 9.783777 3.491783 7.113527 11 12 13 14 15 11 C 0.000000 12 C 2.547129 0.000000 13 C 2.518675 2.522161 0.000000 14 C 1.529639 3.902957 3.068960 0.000000 15 C 1.502235 2.880460 3.850284 2.488074 0.000000 16 C 3.168384 3.068449 1.394831 3.853204 4.481996 17 C 3.549931 3.642874 1.395760 3.601085 4.884284 18 C 3.663589 4.371914 5.852720 4.278080 2.216713 19 C 4.447424 4.371882 2.449420 4.874768 5.822748 20 C 4.729901 4.799981 2.439696 4.669238 6.144021 21 C 4.799300 2.524866 3.396848 5.990071 5.387968 22 C 3.912741 4.484226 6.145708 4.781253 2.437342 23 C 5.070348 5.069173 2.796033 5.194044 6.515594 24 C 4.920579 5.484160 6.970622 5.317103 3.576232 25 C 5.569093 3.463339 4.003166 6.467073 6.132895 26 C 6.151515 6.644583 8.278307 6.579994 4.721785 27 C 5.190778 5.701074 6.951164 5.363882 4.109444 28 C 7.339731 7.762975 9.369067 7.651855 5.968720 29 C 6.551888 6.969477 8.214722 6.629948 5.495076 30 C 7.515405 7.907930 9.344812 7.677273 6.295499 31 C 8.888673 9.227842 10.637580 8.980946 7.706238 32 H 1.095332 2.815803 2.628415 2.157862 2.114904 33 H 2.845644 1.092647 3.454747 4.176943 2.610271 34 H 2.741770 1.088958 2.866797 4.219575 3.051516 35 H 2.160800 4.173366 3.534663 1.090872 2.732471 36 H 2.169509 4.237357 2.696871 1.093253 3.441233 37 H 2.165805 4.704255 4.013021 1.093145 2.734710 38 H 3.223491 2.413340 2.709618 3.774812 3.728421 39 H 3.727154 3.887388 2.128961 3.585264 4.897865 40 H 5.167344 5.049504 3.426720 5.667136 6.473928 41 H 5.610760 5.714758 3.426383 5.366647 6.999395 42 H 4.960676 2.863721 3.701993 6.235165 5.548599 43 H 4.950134 5.345712 7.143892 5.831331 3.498590 44 H 6.419934 4.446007 4.796008 7.181153 6.979402 45 H 6.339151 6.844580 8.563991 6.878634 4.849954 46 H 4.531555 5.076419 6.085840 4.612861 3.697455 47 H 8.283352 8.681169 10.363859 8.624008 6.868883 48 H 7.016034 7.390346 8.451655 6.966622 6.128794 16 17 18 19 20 16 C 0.000000 17 C 2.373751 0.000000 18 C 6.608012 6.747301 0.000000 19 C 1.385559 2.785573 7.971565 0.000000 20 C 2.760841 1.391672 8.091317 2.427632 0.000000 21 C 3.416966 4.103776 6.808087 4.130014 4.723629 22 C 6.633731 7.237351 1.373184 7.994911 8.514897 23 C 2.370804 2.388320 8.606375 1.388928 1.387971 24 C 7.865203 7.703622 1.467808 9.218423 9.079837 25 C 4.582229 4.099459 7.261582 5.180687 4.746700 26 C 9.092729 9.071471 2.508764 10.460414 10.444105 27 C 8.030551 7.448613 2.476566 9.331201 8.825740 28 C 10.275690 10.049422 3.777743 11.633938 11.433019 29 C 9.344915 8.605978 3.756573 10.625751 9.969470 30 C 10.392805 9.845536 4.267518 11.713251 11.222278 31 C 11.731373 11.053845 5.696803 13.035261 12.418200 32 H 2.754036 3.835815 4.316406 3.981554 4.806935 33 H 4.122563 4.470525 3.576426 5.447854 5.721527 34 H 2.914166 4.172023 4.665300 4.198064 5.169158 35 H 4.575868 3.812351 4.067436 5.599993 4.977759 36 H 3.399663 2.967631 5.338992 4.184296 3.826315 37 H 4.576965 4.602200 4.330964 5.543053 5.560781 38 H 3.983915 2.882394 4.847393 5.034100 4.193831 39 H 3.353136 1.084445 6.519909 3.869934 2.151212 40 H 2.154534 3.869323 8.638101 1.083793 3.413616 41 H 3.845300 2.167317 8.855173 3.403055 1.084566 42 H 3.320322 4.597894 7.070941 3.958546 5.097538 43 H 7.550601 8.273105 2.218361 8.902964 9.538814 44 H 5.463595 4.625494 7.983416 5.940206 5.159178 45 H 9.235664 9.481444 2.741100 10.607461 10.829531 46 H 7.246961 6.471786 2.660831 8.502424 7.838165 47 H 11.219795 11.088456 4.657039 12.587341 12.471032 48 H 9.670032 8.673448 4.626602 10.893180 10.000667 21 22 23 24 25 21 C 0.000000 22 C 6.829449 0.000000 23 C 4.713010 8.822855 0.000000 24 C 7.815784 2.537896 9.737207 0.000000 25 C 2.086959 7.640565 5.230605 7.968790 0.000000 26 C 8.918302 3.035383 11.051415 1.402877 9.144447 27 C 7.919548 3.766356 9.657596 1.403080 7.714490 28 C 9.955171 4.416489 12.138713 2.424493 9.967858 29 C 9.068102 4.950192 10.879286 2.424599 8.669357 30 C 10.026068 5.215685 12.064666 2.799991 9.755045 31 C 11.256096 6.621351 13.323864 4.229305 10.833919 32 H 4.794720 4.236046 4.840810 5.688535 5.922289 33 H 3.252668 3.763334 6.105199 4.577957 3.887665 34 H 2.649015 4.456861 5.153465 5.924710 4.131660 35 H 6.297627 4.863535 5.741039 4.854575 6.446493 36 H 5.964776 5.804058 4.338123 6.371668 6.410599 37 H 6.875108 4.702690 5.954560 5.379139 7.494988 38 H 3.676788 5.578066 5.087224 5.513672 3.139386 39 H 4.575470 7.201703 3.376992 7.304171 4.136752 40 H 4.611546 8.511884 2.163333 9.949893 5.906255 41 H 5.541771 9.383724 2.145451 9.744763 5.234047 42 H 1.080807 6.889359 4.799809 8.198222 3.146919 43 H 7.558571 1.081069 9.793950 2.946595 8.433494 44 H 3.131865 8.475411 5.778508 8.554005 1.081059 45 H 9.110990 2.745881 11.316217 2.163435 9.562373 46 H 7.253531 4.022170 8.733262 2.146489 6.938316 47 H 10.843996 5.084541 13.140672 3.409977 10.915992 48 H 9.361248 5.891333 11.013538 3.410159 8.730033 26 27 28 29 30 26 C 0.000000 27 C 2.417279 0.000000 28 C 1.385817 2.791772 0.000000 29 C 2.791135 1.386420 2.428719 0.000000 30 C 2.412110 2.412346 1.402824 1.401994 0.000000 31 C 3.718063 3.719524 2.451961 2.453125 1.429315 32 H 6.812693 6.127600 8.077129 7.505864 8.383887 33 H 5.690958 4.832078 6.773759 6.067578 6.938683 34 H 6.973914 6.357813 8.187020 7.667394 8.496063 35 H 6.174377 4.652695 7.111521 5.832529 6.968569 36 H 7.656421 6.333177 8.708793 7.565936 8.672994 37 H 6.515532 5.585217 7.613256 6.829870 7.754169 38 H 6.856826 5.120989 7.695069 6.191440 7.409236 39 H 8.699059 6.869989 9.567987 7.933579 9.231405 40 H 11.135247 10.169938 12.358132 11.492364 12.525652 41 H 11.131690 9.359980 12.045596 10.422482 11.726616 42 H 9.235732 8.464787 10.355687 9.672230 10.557255 43 H 2.934307 4.308904 4.265934 5.310918 5.296311 44 H 9.732001 8.148952 10.446645 8.984106 10.107059 45 H 1.085617 3.405974 2.134714 3.876604 3.391161 46 H 3.395000 1.084937 3.876582 2.151675 3.401296 47 H 2.150625 3.877043 1.085313 3.410295 2.157838 48 H 3.876499 2.151029 3.410412 1.085392 2.156994 31 32 33 34 35 31 C 0.000000 32 H 9.782890 0.000000 33 H 8.250426 3.316172 0.000000 34 H 9.856834 2.587007 1.779323 0.000000 35 H 8.208684 3.061826 4.260749 4.715353 0.000000 36 H 9.947842 2.505970 4.735146 4.531406 1.776329 37 H 9.061500 2.487997 4.899741 4.856956 1.774673 38 H 8.570779 4.032743 2.550256 3.470740 3.470099 39 H 10.370781 4.283722 4.506148 4.628569 3.474995 40 H 13.874534 4.519451 6.127178 4.670337 6.485284 41 H 12.857251 5.782249 6.574371 6.174302 5.530563 42 H 11.835783 4.719674 3.649628 2.548305 6.702757 43 H 6.631264 5.175878 4.582125 5.222753 5.926055 44 H 11.090575 6.855757 4.776394 5.183124 7.044023 45 H 4.584516 6.847409 5.921592 7.008022 6.631875 46 H 4.601715 5.549647 4.320771 5.839259 3.811650 47 H 2.670963 8.960976 7.677405 9.038606 8.126811 48 H 2.672960 8.033024 6.545333 8.189476 6.060599 36 37 38 39 40 36 H 0.000000 37 H 1.775213 0.000000 38 H 3.967014 4.812268 0.000000 39 H 3.088180 4.639566 2.414440 0.000000 40 H 5.006946 6.211831 6.009176 4.953645 0.000000 41 H 4.482071 6.253503 4.750559 2.505194 4.301128 42 H 6.199879 7.012916 4.499823 5.238019 4.202513 43 H 6.851069 5.680611 6.555429 8.257155 9.353713 44 H 7.084938 8.241375 3.659477 4.497359 6.696304 45 H 7.965451 6.712668 7.401797 9.220201 11.194800 46 H 5.504081 4.985627 4.188800 5.838734 9.392030 47 H 9.694451 8.521127 8.734951 10.631923 13.275275 48 H 7.813288 7.252175 6.267032 7.895768 11.816456 41 42 43 44 45 41 H 0.000000 42 H 6.004586 0.000000 43 H 10.426299 7.552325 0.000000 44 H 5.442515 4.163501 9.270968 0.000000 45 H 11.588457 9.306924 2.292440 10.232225 0.000000 46 H 8.328585 7.862284 4.770503 7.344751 4.296478 47 H 13.103774 11.199819 4.726757 11.403668 2.462776 48 H 10.348015 10.056036 6.330087 8.922913 4.961932 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488953 4.303724 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864694 0.0631471 0.0603762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.5084821862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4541319544 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000003 -0.000026 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3062 1959. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3343 2939. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377385 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003268 -0.000001238 0.000006075 2 9 -0.000001101 -0.000000152 0.000004173 3 9 0.000000196 0.000001513 -0.000000056 4 8 -0.000007886 -0.000000150 0.000001160 5 7 -0.000009283 -0.000003692 -0.000002812 6 7 -0.000007296 0.000000282 0.000001402 7 7 -0.000000325 0.000005534 0.000006442 8 7 -0.000000863 -0.000003197 0.000000991 9 7 0.000000864 -0.000004677 -0.000004585 10 6 0.000003317 0.000005946 -0.000007347 11 6 0.000003434 -0.000007966 0.000008494 12 6 -0.000001390 -0.000001293 -0.000001320 13 6 -0.000001173 -0.000002461 0.000009175 14 6 0.000000293 0.000003079 0.000001913 15 6 0.000000468 0.000001378 -0.000016067 16 6 0.000005201 0.000002289 -0.000009524 17 6 -0.000003008 0.000001820 -0.000001028 18 6 0.000009840 0.000001989 0.000004147 19 6 -0.000005634 0.000000429 -0.000003484 20 6 0.000005351 0.000001575 -0.000000937 21 6 0.000004775 0.000005679 0.000008840 22 6 -0.000003733 -0.000002260 -0.000003661 23 6 -0.000003227 -0.000001729 0.000007706 24 6 -0.000002863 -0.000002248 -0.000002156 25 6 0.000005682 0.000000350 -0.000006812 26 6 -0.000004794 0.000000337 -0.000001823 27 6 0.000001041 -0.000002702 0.000005779 28 6 0.000004032 0.000000847 -0.000005798 29 6 0.000000622 0.000000458 -0.000002744 30 6 -0.000001756 -0.000005864 -0.000000467 31 6 0.000001140 0.000009223 0.000005185 32 1 0.000000795 0.000001264 -0.000001859 33 1 0.000001089 0.000000847 0.000001028 34 1 0.000002145 -0.000000548 0.000000218 35 1 -0.000001013 -0.000000101 -0.000000731 36 1 -0.000001050 -0.000000281 -0.000001574 37 1 0.000000409 -0.000001209 -0.000001612 38 1 0.000003412 -0.000000560 0.000002581 39 1 -0.000000831 0.000001025 -0.000000027 40 1 0.000000782 0.000000348 0.000000383 41 1 -0.000000620 0.000001038 0.000001297 42 1 0.000000935 -0.000003388 0.000001010 43 1 -0.000000288 -0.000001737 -0.000000568 44 1 -0.000000262 0.000000926 0.000001264 45 1 0.000000715 -0.000000034 -0.000000648 46 1 -0.000001309 0.000000469 -0.000000564 47 1 -0.000000715 -0.000000784 -0.000001881 48 1 0.000000609 -0.000000375 0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016067 RMS 0.000003784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009836 RMS 0.000001902 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -8.11D-09 DEPred=-9.61D-09 R= 8.44D-01 Trust test= 8.44D-01 RLast= 9.12D-04 DXMaxT set to 1.94D-01 ITU= 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00221 0.00366 0.00479 0.00682 0.00838 Eigenvalues --- 0.01002 0.01126 0.01319 0.01505 0.01663 Eigenvalues --- 0.01717 0.01782 0.01931 0.01989 0.02027 Eigenvalues --- 0.02056 0.02095 0.02127 0.02131 0.02166 Eigenvalues --- 0.02168 0.02171 0.02183 0.02195 0.02198 Eigenvalues --- 0.02202 0.02221 0.02226 0.02244 0.02253 Eigenvalues --- 0.02262 0.02413 0.02477 0.02504 0.02544 Eigenvalues --- 0.02702 0.03859 0.03999 0.04897 0.05134 Eigenvalues --- 0.05573 0.05662 0.05699 0.05881 0.06250 Eigenvalues --- 0.06770 0.07918 0.08270 0.09208 0.12755 Eigenvalues --- 0.14670 0.15651 0.15950 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16006 Eigenvalues --- 0.16009 0.16059 0.16099 0.16300 0.16913 Eigenvalues --- 0.17385 0.19170 0.20466 0.21971 0.22353 Eigenvalues --- 0.22626 0.22962 0.23501 0.23854 0.24138 Eigenvalues --- 0.24422 0.24643 0.24783 0.24993 0.25001 Eigenvalues --- 0.25092 0.25271 0.25400 0.25858 0.27397 Eigenvalues --- 0.27569 0.28787 0.29339 0.29481 0.31421 Eigenvalues --- 0.32154 0.32847 0.33892 0.34246 0.34449 Eigenvalues --- 0.34475 0.34513 0.34548 0.34822 0.35275 Eigenvalues --- 0.35336 0.35345 0.35403 0.35447 0.35461 Eigenvalues --- 0.35558 0.35881 0.35890 0.36028 0.36247 Eigenvalues --- 0.36736 0.41113 0.41463 0.41544 0.42316 Eigenvalues --- 0.42851 0.43454 0.44846 0.45213 0.45940 Eigenvalues --- 0.46494 0.46828 0.47360 0.47394 0.47644 Eigenvalues --- 0.47922 0.48056 0.48897 0.49662 0.52112 Eigenvalues --- 0.52822 0.53398 0.55226 0.56216 0.60988 Eigenvalues --- 0.62290 0.65748 1.25860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.15914349D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.73519 -0.73519 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024008 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30861 0.00001 0.00002 0.00002 0.00003 3.30865 R2 3.23895 -0.00000 -0.00002 -0.00000 -0.00002 3.23893 R3 2.56098 0.00000 -0.00000 0.00001 0.00001 2.56099 R4 2.53421 -0.00000 -0.00000 -0.00000 -0.00001 2.53420 R5 2.65924 -0.00001 -0.00001 -0.00001 -0.00002 2.65922 R6 1.84522 -0.00000 -0.00000 -0.00000 -0.00001 1.84522 R7 2.55198 0.00000 -0.00001 0.00000 -0.00001 2.55197 R8 2.72844 0.00000 -0.00000 0.00000 0.00000 2.72844 R9 2.53602 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44921 -0.00000 0.00000 -0.00001 -0.00000 2.44921 R11 2.59865 0.00001 0.00001 0.00001 0.00002 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00001 0.00000 0.00001 2.49882 R14 2.55689 0.00000 0.00001 0.00001 0.00001 2.55690 R15 2.19793 0.00000 0.00001 0.00000 0.00001 2.19794 R16 2.94195 0.00001 -0.00000 0.00002 0.00002 2.94197 R17 2.92831 0.00000 -0.00001 0.00001 -0.00000 2.92831 R18 2.89451 0.00000 -0.00001 0.00001 -0.00000 2.89450 R19 2.89060 -0.00000 -0.00002 0.00000 -0.00002 2.89058 R20 2.83881 -0.00000 -0.00000 -0.00000 -0.00001 2.83880 R21 2.06988 -0.00000 -0.00001 -0.00000 -0.00001 2.06987 R22 2.06480 0.00000 -0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63585 -0.00000 -0.00001 -0.00000 -0.00001 2.63584 R25 2.63760 0.00000 0.00000 0.00000 0.00001 2.63761 R26 2.06145 -0.00000 0.00000 -0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61833 0.00000 0.00000 0.00000 0.00001 2.61833 R30 2.62988 -0.00000 -0.00001 -0.00000 -0.00001 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 -0.00000 -0.00000 -0.00001 2.77375 R34 2.62469 -0.00001 -0.00000 -0.00001 -0.00001 2.62469 R35 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 R36 2.62288 0.00000 0.00001 0.00000 0.00001 2.62290 R37 2.04953 -0.00000 -0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 -0.00000 0.00000 -0.00000 2.04243 R39 2.04293 -0.00000 -0.00000 0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 0.00000 2.65106 R41 2.65144 -0.00000 -0.00001 -0.00000 -0.00001 2.65143 R42 2.04291 0.00000 -0.00000 0.00000 -0.00000 2.04291 R43 2.61881 0.00000 0.00001 0.00000 0.00001 2.61883 R44 2.05152 -0.00000 -0.00001 0.00000 -0.00001 2.05151 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 0.00000 -0.00000 2.05023 R47 2.65095 -0.00000 -0.00000 -0.00000 -0.00001 2.65094 R48 2.05094 -0.00000 -0.00000 -0.00000 -0.00001 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 0.00000 2.64939 R50 2.05109 -0.00000 -0.00001 -0.00000 -0.00001 2.05109 R51 2.70101 0.00000 -0.00001 0.00000 -0.00000 2.70101 A1 1.56038 0.00000 -0.00001 0.00000 -0.00001 1.56037 A2 1.86157 0.00000 0.00000 -0.00000 0.00000 1.86157 A3 2.09055 -0.00000 -0.00000 0.00000 0.00000 2.09055 A4 1.91169 0.00000 -0.00000 0.00001 0.00000 1.91170 A5 2.26838 0.00000 0.00002 0.00001 0.00003 2.26841 A6 1.95710 0.00000 -0.00001 0.00001 -0.00000 1.95709 A7 1.78976 0.00000 0.00000 0.00001 0.00001 1.78977 A8 1.78943 0.00000 -0.00002 0.00001 -0.00000 1.78943 A9 1.87886 0.00000 0.00002 -0.00001 0.00001 1.87887 A10 1.90024 0.00000 0.00001 -0.00000 0.00001 1.90024 A11 1.93695 -0.00000 -0.00001 -0.00001 -0.00001 1.93694 A12 1.92268 -0.00000 0.00001 -0.00000 0.00000 1.92268 A13 1.90712 0.00000 -0.00002 0.00001 -0.00001 1.90711 A14 1.91769 0.00000 -0.00001 0.00001 -0.00000 1.91769 A15 1.93930 0.00000 -0.00002 0.00000 -0.00001 1.93929 A16 1.94442 -0.00000 0.00001 -0.00001 -0.00000 1.94442 A17 1.85756 0.00000 -0.00001 0.00000 -0.00001 1.85755 A18 1.92500 0.00000 -0.00001 0.00000 -0.00001 1.92499 A19 1.91058 -0.00000 0.00000 0.00001 0.00001 1.91059 A20 1.88477 0.00000 0.00003 -0.00000 0.00002 1.88479 A21 1.91839 0.00000 -0.00004 0.00002 -0.00001 1.91838 A22 1.90280 -0.00000 0.00000 -0.00001 -0.00001 1.90279 A23 1.88354 0.00000 0.00002 -0.00000 0.00002 1.88356 A24 1.89600 0.00000 -0.00000 0.00000 -0.00000 1.89600 A25 1.95501 -0.00000 0.00002 -0.00001 0.00002 1.95503 A26 1.90754 -0.00000 -0.00001 -0.00001 -0.00002 1.90752 A27 2.14432 0.00001 0.00000 0.00002 0.00003 2.14435 A28 2.10449 -0.00000 -0.00000 -0.00002 -0.00002 2.10447 A29 2.03435 -0.00000 -0.00000 -0.00001 -0.00001 2.03434 A30 1.91917 0.00000 0.00002 -0.00000 0.00002 1.91919 A31 1.92874 0.00000 -0.00001 0.00001 -0.00000 1.92874 A32 1.92373 0.00000 -0.00001 0.00001 -0.00001 1.92372 A33 1.89957 -0.00000 -0.00000 -0.00000 -0.00000 1.89957 A34 1.89711 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98369 -0.00000 0.00001 -0.00001 0.00000 1.98370 A37 2.12181 -0.00000 -0.00002 -0.00001 -0.00003 2.12178 A38 2.17757 0.00001 0.00001 0.00002 0.00003 2.17760 A39 2.08185 0.00000 -0.00001 0.00001 0.00000 2.08185 A40 2.04552 -0.00000 0.00000 -0.00001 -0.00001 2.04551 A41 2.15578 0.00000 0.00001 0.00001 0.00001 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 0.00001 -0.00000 0.00001 2.05468 A44 2.09660 -0.00000 -0.00001 -0.00000 -0.00001 2.09658 A45 2.00159 -0.00000 -0.00000 -0.00001 -0.00001 2.00158 A46 2.07271 -0.00000 -0.00001 -0.00000 -0.00001 2.07271 A47 2.20877 0.00000 0.00001 0.00001 0.00001 2.20878 A48 2.04918 0.00000 -0.00000 0.00000 0.00000 2.04918 A49 2.11216 -0.00000 0.00000 -0.00000 0.00000 2.11217 A50 2.12184 0.00000 -0.00000 -0.00000 -0.00000 2.12183 A51 2.06748 0.00000 0.00000 0.00000 0.00001 2.06749 A52 2.12328 -0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09243 -0.00000 -0.00000 -0.00001 -0.00001 2.09242 A54 1.92818 -0.00000 0.00001 -0.00001 -0.00000 1.92818 A55 2.14069 -0.00000 -0.00002 -0.00001 -0.00003 2.14067 A56 2.21430 0.00000 0.00001 0.00002 0.00003 2.21432 A57 1.92200 0.00000 0.00001 0.00001 0.00002 1.92202 A58 2.11036 -0.00000 -0.00002 -0.00001 -0.00003 2.11033 A59 2.25075 -0.00000 0.00001 0.00000 0.00001 2.25076 A60 2.06929 0.00000 0.00001 0.00001 0.00001 2.06930 A61 2.08623 -0.00000 -0.00000 0.00000 -0.00000 2.08623 A62 2.12767 -0.00000 -0.00001 -0.00001 -0.00001 2.12766 A63 2.12616 0.00000 0.00001 0.00000 0.00002 2.12617 A64 2.08067 -0.00000 -0.00001 0.00000 -0.00000 2.08066 A65 2.07636 -0.00000 -0.00001 -0.00000 -0.00001 2.07635 A66 2.00545 -0.00000 0.00001 -0.00001 -0.00001 2.00545 A67 2.12205 0.00000 -0.00001 0.00001 0.00000 2.12205 A68 2.15565 0.00000 -0.00000 0.00001 0.00001 2.15566 A69 2.10796 0.00000 0.00000 0.00000 0.00001 2.10796 A70 2.09851 0.00000 0.00001 0.00000 0.00001 2.09852 A71 2.07664 -0.00000 -0.00001 -0.00000 -0.00001 2.07662 A72 2.10709 0.00000 0.00001 0.00000 0.00001 2.10711 A73 2.07158 -0.00000 -0.00001 -0.00000 -0.00001 2.07156 A74 2.10451 -0.00000 -0.00000 0.00000 -0.00000 2.10451 A75 2.09019 0.00000 -0.00001 0.00000 -0.00000 2.09018 A76 2.10315 -0.00000 0.00000 -0.00000 0.00000 2.10315 A77 2.08983 -0.00000 0.00000 -0.00000 0.00000 2.08983 A78 2.09081 0.00000 -0.00000 0.00000 -0.00000 2.09080 A79 2.10281 0.00000 0.00000 0.00000 0.00001 2.10282 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09393 -0.00000 0.00000 -0.00000 0.00000 2.09393 A82 2.09330 -0.00000 -0.00000 -0.00000 -0.00001 2.09329 A83 2.09595 0.00000 -0.00000 0.00001 0.00000 2.09596 A84 3.14066 0.00000 -0.00014 0.00021 0.00007 3.14073 A85 3.14074 0.00001 -0.00016 0.00051 0.00035 3.14109 D1 0.00528 -0.00000 0.00000 -0.00001 -0.00001 0.00527 D2 -3.12072 0.00000 0.00002 0.00001 0.00002 -3.12069 D3 -0.00482 0.00000 0.00001 0.00001 0.00002 -0.00481 D4 3.12477 0.00000 0.00002 0.00002 0.00005 3.12482 D5 -2.84315 0.00000 -0.00002 0.00005 0.00004 -2.84311 D6 -0.75907 0.00000 0.00001 0.00004 0.00005 -0.75902 D7 1.35380 0.00000 0.00000 0.00005 0.00005 1.35384 D8 3.00352 -0.00000 0.00012 0.00000 0.00013 3.00365 D9 0.01510 -0.00000 0.00005 -0.00012 -0.00007 0.01503 D10 -1.01673 -0.00000 0.00011 -0.00006 0.00005 -1.01668 D11 1.05971 -0.00000 0.00008 -0.00005 0.00003 1.05974 D12 3.12979 -0.00000 0.00009 -0.00007 0.00002 3.12981 D13 1.93612 0.00000 0.00019 0.00010 0.00029 1.93640 D14 -2.27063 0.00000 0.00017 0.00011 0.00027 -2.27036 D15 -0.20055 0.00000 0.00017 0.00009 0.00026 -0.20029 D16 -0.02257 0.00000 -0.00007 0.00015 0.00008 -0.02249 D17 3.12514 0.00000 -0.00004 0.00003 -0.00002 3.12512 D18 -2.99050 0.00000 -0.00014 0.00000 -0.00014 -2.99064 D19 0.15721 -0.00000 -0.00012 -0.00012 -0.00023 0.15698 D20 -0.00412 0.00000 -0.00002 0.00002 -0.00000 -0.00412 D21 3.12129 -0.00000 -0.00003 -0.00001 -0.00004 3.12126 D22 0.00026 -0.00000 0.00003 -0.00001 0.00001 0.00028 D23 -3.12609 -0.00000 -0.00000 -0.00002 -0.00002 -3.12612 D24 -0.00325 0.00000 -0.00002 0.00006 0.00004 -0.00321 D25 3.13079 0.00000 -0.00002 0.00005 0.00003 3.13082 D26 0.01899 -0.00000 0.00005 -0.00010 -0.00005 0.01894 D27 -3.12904 0.00000 0.00002 0.00003 0.00005 -3.12899 D28 -0.00969 0.00000 -0.00001 0.00002 0.00001 -0.00968 D29 3.13962 0.00000 -0.00002 0.00004 0.00002 3.13964 D30 -0.91618 0.00000 -0.00001 0.00005 0.00004 -0.91614 D31 1.23786 0.00000 -0.00002 0.00005 0.00002 1.23789 D32 -2.99489 0.00000 0.00000 0.00004 0.00005 -2.99484 D33 -2.98590 0.00000 -0.00004 0.00006 0.00002 -2.98588 D34 -0.83186 0.00000 -0.00005 0.00006 0.00000 -0.83185 D35 1.21858 0.00000 -0.00003 0.00005 0.00003 1.21860 D36 1.18894 -0.00000 -0.00002 0.00005 0.00003 1.18897 D37 -2.94020 -0.00000 -0.00003 0.00004 0.00001 -2.94019 D38 -0.88977 -0.00000 -0.00000 0.00004 0.00003 -0.88974 D39 1.24380 -0.00000 -0.00001 -0.00001 -0.00003 1.24377 D40 -0.83681 -0.00000 0.00001 -0.00002 -0.00001 -0.83682 D41 -2.94562 0.00000 0.00000 -0.00000 0.00000 -2.94562 D42 -2.98282 -0.00000 0.00002 -0.00003 -0.00001 -2.98282 D43 1.21976 -0.00000 0.00004 -0.00003 0.00001 1.21978 D44 -0.88905 0.00000 0.00004 -0.00001 0.00002 -0.88903 D45 -0.88083 0.00000 -0.00001 -0.00001 -0.00002 -0.88084 D46 -2.96143 0.00000 0.00001 -0.00001 0.00000 -2.96143 D47 1.21294 0.00000 0.00001 0.00000 0.00001 1.21296 D48 -3.04496 0.00000 -0.00001 0.00003 0.00002 -3.04494 D49 0.08922 0.00000 0.00003 0.00002 0.00004 0.08927 D50 1.16898 0.00000 -0.00001 0.00003 0.00002 1.16900 D51 -1.98003 -0.00000 0.00002 0.00002 0.00004 -1.97999 D52 -0.94240 0.00000 -0.00000 0.00003 0.00002 -0.94238 D53 2.19178 0.00000 0.00003 0.00002 0.00005 2.19182 D54 1.11663 -0.00000 -0.00000 -0.00003 -0.00004 1.11659 D55 -0.98079 -0.00000 -0.00001 -0.00003 -0.00004 -0.98083 D56 -3.07536 -0.00000 0.00000 -0.00003 -0.00003 -3.07540 D57 -1.04849 0.00000 0.00000 -0.00002 -0.00002 -1.04851 D58 3.13727 0.00000 -0.00000 -0.00002 -0.00002 3.13725 D59 1.04270 0.00000 0.00001 -0.00002 -0.00002 1.04268 D60 -3.11991 -0.00000 -0.00003 -0.00002 -0.00005 -3.11996 D61 1.06585 -0.00000 -0.00003 -0.00002 -0.00005 1.06580 D62 -1.02872 -0.00000 -0.00002 -0.00002 -0.00005 -1.02877 D63 1.88636 0.00000 -0.00007 -0.00001 -0.00008 1.88628 D64 -1.23783 0.00000 -0.00006 0.00002 -0.00004 -1.23788 D65 -2.23466 -0.00000 -0.00009 -0.00001 -0.00010 -2.23476 D66 0.92433 0.00000 -0.00008 0.00001 -0.00007 0.92426 D67 -0.14753 0.00000 -0.00008 -0.00000 -0.00008 -0.14762 D68 3.01145 0.00000 -0.00007 0.00002 -0.00005 3.01141 D69 -0.00365 0.00000 -0.00002 0.00002 0.00000 -0.00365 D70 3.12960 -0.00000 0.00003 -0.00000 0.00002 3.12962 D71 -3.13811 0.00000 -0.00005 0.00003 -0.00002 -3.13813 D72 -0.00486 0.00000 -0.00000 0.00001 0.00000 -0.00486 D73 -3.13203 -0.00000 -0.00001 -0.00001 -0.00002 -3.13205 D74 0.01663 -0.00000 -0.00001 -0.00000 -0.00001 0.01662 D75 0.00260 -0.00000 0.00002 -0.00002 0.00000 0.00260 D76 -3.13192 -0.00000 0.00002 -0.00001 0.00001 -3.13191 D77 3.13661 -0.00000 0.00004 -0.00002 0.00002 3.13663 D78 -0.00231 -0.00000 0.00003 -0.00001 0.00002 -0.00229 D79 0.00320 0.00000 -0.00001 0.00001 -0.00000 0.00319 D80 -3.13572 0.00000 -0.00001 0.00001 -0.00000 -3.13572 D81 0.00112 0.00000 -0.00002 0.00002 -0.00001 0.00111 D82 -3.14129 0.00000 -0.00000 0.00001 0.00000 -3.14129 D83 3.13547 0.00000 -0.00002 0.00001 -0.00001 3.13546 D84 -0.00694 -0.00000 -0.00000 0.00000 -0.00000 -0.00694 D85 0.00370 -0.00000 -0.00002 0.00000 -0.00002 0.00368 D86 -3.12465 -0.00000 -0.00004 -0.00002 -0.00005 -3.12470 D87 3.12866 0.00000 0.00001 0.00001 0.00002 3.12869 D88 0.00031 -0.00000 -0.00000 -0.00001 -0.00001 0.00030 D89 -2.95736 -0.00000 -0.00015 -0.00015 -0.00029 -2.95765 D90 0.18708 -0.00000 -0.00019 -0.00013 -0.00032 0.18676 D91 0.20147 -0.00000 -0.00018 -0.00016 -0.00034 0.20114 D92 -2.93727 -0.00000 -0.00022 -0.00014 -0.00036 -2.93764 D93 -3.14132 0.00000 -0.00000 0.00000 0.00000 -3.14132 D94 0.00087 -0.00000 0.00001 -0.00001 -0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00242 D96 3.13977 -0.00000 0.00001 -0.00001 -0.00000 3.13977 D97 3.13926 -0.00000 0.00002 -0.00001 0.00000 3.13926 D98 -0.00294 -0.00000 0.00001 -0.00000 0.00001 -0.00294 D99 -0.00153 -0.00000 -0.00000 -0.00000 -0.00001 -0.00154 D100 3.13945 0.00000 -0.00001 0.00001 -0.00000 3.13945 D101 -3.12967 -0.00000 -0.00004 -0.00001 -0.00004 -3.12972 D102 0.02627 -0.00000 -0.00005 -0.00002 -0.00006 0.02620 D103 0.00908 -0.00000 0.00000 -0.00002 -0.00002 0.00906 D104 -3.11816 -0.00000 -0.00001 -0.00003 -0.00004 -3.11820 D105 3.13124 0.00000 0.00004 0.00000 0.00004 3.13128 D106 -0.00712 0.00000 0.00004 0.00001 0.00004 -0.00707 D107 -0.00759 0.00000 -0.00000 0.00002 0.00002 -0.00757 D108 3.13724 0.00000 -0.00000 0.00002 0.00002 3.13726 D109 -0.00437 0.00000 -0.00001 0.00001 0.00001 -0.00436 D110 -3.13919 -0.00000 0.00000 -0.00000 -0.00000 -3.13919 D111 3.12306 0.00000 0.00000 0.00003 0.00003 3.12308 D112 -0.01177 0.00000 0.00001 0.00001 0.00002 -0.01175 D113 0.00141 -0.00000 0.00001 -0.00001 -0.00000 0.00141 D114 -3.13816 -0.00000 -0.00001 -0.00000 -0.00001 -3.13817 D115 3.13971 -0.00000 0.00001 -0.00001 -0.00001 3.13970 D116 0.00014 -0.00000 -0.00001 -0.00000 -0.00001 0.00012 D117 -0.00195 -0.00000 0.00001 -0.00001 0.00001 -0.00195 D118 -3.14056 -0.00000 0.00002 -0.00002 -0.00000 -3.14056 D119 3.13292 0.00000 0.00000 0.00001 0.00001 3.13293 D120 -0.00568 -0.00000 0.00001 -0.00001 0.00001 -0.00568 D121 0.00342 0.00000 -0.00001 0.00000 -0.00001 0.00341 D122 -3.14116 0.00000 -0.00002 0.00002 0.00000 -3.14116 D123 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D124 -0.00158 0.00000 -0.00001 0.00001 0.00001 -0.00157 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001424 0.000006 NO RMS Displacement 0.000240 0.000004 NO Predicted change in Energy=-5.012247D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748081 -1.665712 2.622587 2 9 0 -3.555420 -0.966384 1.769262 3 9 0 -6.962219 -0.892454 -1.447520 4 8 0 -0.771052 0.250326 -1.225835 5 7 0 -2.107562 1.983642 0.748280 6 7 0 1.548564 -1.080802 0.259635 7 7 0 -1.831919 2.689194 -0.369715 8 7 0 -3.693044 3.487708 0.625481 9 7 0 8.589281 0.982499 -1.724779 10 6 0 -1.492588 -0.226613 -0.115826 11 6 0 -0.878166 -1.597385 0.293041 12 6 0 -1.353658 0.788894 1.046364 13 6 0 -2.971477 -0.419507 -0.464828 14 6 0 -0.803370 -2.546689 -0.904039 15 6 0 0.481490 -1.427039 0.908680 16 6 0 -3.932288 -0.775437 0.481581 17 6 0 -3.422598 -0.233045 -1.772453 18 6 0 2.645211 -0.977835 1.082930 19 6 0 -5.275403 -0.940074 0.183721 20 6 0 -4.760212 -0.388613 -2.123623 21 6 0 -3.225317 2.461903 1.316485 22 6 0 2.398282 -1.257075 2.404552 23 6 0 -5.667456 -0.739501 -1.133540 24 6 0 3.930349 -0.573904 0.500085 25 6 0 -2.810903 3.579931 -0.396319 26 6 0 5.129311 -0.656364 1.223796 27 6 0 3.963032 -0.088407 -0.815910 28 6 0 6.328783 -0.255867 0.656893 29 6 0 5.157760 0.313311 -1.393329 30 6 0 6.348580 0.233364 -0.657703 31 6 0 7.583750 0.646289 -1.246587 32 1 0 -1.543271 -2.020524 1.053521 33 1 0 -0.298759 1.051580 1.156198 34 1 0 -1.723804 0.385243 1.987580 35 1 0 -0.125426 -2.143272 -1.657464 36 1 0 -1.792050 -2.676655 -1.352172 37 1 0 -0.433178 -3.525362 -0.587613 38 1 0 -0.968891 1.203662 -1.299703 39 1 0 -2.689805 0.035111 -2.525532 40 1 0 -5.988746 -1.212348 0.952886 41 1 0 -5.101973 -0.241984 -3.142437 42 1 0 -3.647425 2.040687 2.217897 43 1 0 3.080167 -1.233812 3.243122 44 1 0 -2.879958 4.322168 -1.179265 45 1 0 5.131068 -1.049235 2.235826 46 1 0 3.033804 -0.030355 -1.372915 47 1 0 7.254051 -0.323679 1.220077 48 1 0 5.177970 0.691241 -2.410594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442674 0.000000 3 F 8.752853 4.686089 0.000000 4 O 4.559531 4.266579 6.299653 0.000000 5 N 4.998551 3.441127 6.054846 2.947502 0.000000 6 N 2.562506 5.323788 8.682354 3.059271 4.795503 7 N 5.880092 4.572629 6.349003 2.794003 1.350443 8 N 7.090118 4.600665 5.845567 4.737726 2.188847 9 N 9.348637 12.786721 15.666571 9.402173 11.024552 10 C 3.819753 2.890691 5.668651 1.407198 2.451551 11 C 2.841854 3.121711 6.367274 2.394263 3.813451 12 C 3.595397 2.907119 6.364145 2.406735 1.443831 13 C 4.992022 2.373020 4.137074 2.422742 2.827209 14 C 3.952242 4.149420 6.400257 2.815651 4.995495 15 C 1.750861 4.153246 7.825999 2.989744 4.285051 16 C 5.223251 1.355217 3.593829 3.736425 3.318625 17 C 6.226032 3.619278 3.615151 2.750115 3.605151 18 C 2.538271 6.238510 9.935450 4.302282 5.609919 19 C 6.538882 2.339439 2.347033 4.867553 4.347650 20 C 7.382330 4.115811 2.357924 4.138558 4.572962 21 C 5.876309 3.473778 5.732004 4.168678 1.342001 22 C 1.713968 5.994553 10.128691 5.049420 5.792073 23 C 7.491694 3.597003 1.341040 4.996304 4.861029 24 C 3.977925 7.602736 11.069899 5.075562 6.561937 25 C 7.021178 5.090485 6.191985 3.991911 2.086369 26 C 4.708564 8.707365 12.385345 6.452679 7.718036 27 C 4.964581 7.998817 10.972990 4.763856 6.602437 28 C 6.082421 9.971944 13.471619 7.362646 8.729013 29 C 6.284058 9.357303 12.179930 5.931513 7.756378 30 C 6.762572 10.267365 13.381653 7.142285 8.749092 31 C 8.187932 11.652347 14.628511 8.364206 9.984465 32 H 2.799671 2.381646 6.073939 3.308858 4.055236 33 H 3.260344 3.879932 7.413522 2.557176 2.075308 34 H 3.274121 2.286784 6.393232 3.354395 2.058643 35 H 4.394305 4.989226 6.953442 2.516436 5.171836 36 H 4.824208 3.972134 5.470202 3.102517 5.121505 37 H 3.893464 4.674572 7.092251 3.844126 5.910778 38 H 5.154189 4.562651 6.351026 0.976446 2.469651 39 H 6.419891 4.494168 4.502888 2.327476 3.854040 40 H 6.955450 2.578379 2.609968 5.840425 5.031879 41 H 8.335806 5.200132 2.599302 4.761577 5.390510 42 H 5.763822 3.041745 5.746865 4.830962 2.129367 43 H 2.451576 6.802558 11.089101 6.083267 6.594602 44 H 7.966897 6.092524 6.627903 4.585798 3.127416 45 H 4.442995 8.699404 12.642753 6.964695 7.988047 46 H 4.884973 7.359844 10.033407 3.818029 5.915175 47 H 6.789384 10.842479 14.475563 8.409177 9.653296 48 H 7.107183 9.822984 12.280870 6.081852 8.045356 6 7 8 9 10 6 N 0.000000 7 N 5.102609 0.000000 8 N 6.962728 2.256508 0.000000 9 N 7.600447 10.646615 12.753639 0.000000 10 C 3.181072 2.946445 4.380380 10.280796 0.000000 11 C 2.481329 4.441132 5.821703 10.017981 1.556824 12 C 3.540848 2.417675 3.596313 10.323699 1.549595 13 C 4.625249 3.312350 4.120166 11.713421 1.531706 14 C 3.005753 5.362637 6.863206 10.067306 2.545398 15 C 1.296066 4.891782 6.454586 8.858738 2.527374 16 C 5.493837 4.140039 4.272277 12.835421 2.571038 17 C 5.436959 3.610736 4.434775 12.073319 2.543500 18 C 1.375155 5.966739 7.766841 6.859891 4.372955 19 C 6.825840 5.033434 4.722739 14.126858 3.861145 20 C 6.779359 4.596084 4.870553 13.425646 3.838601 21 C 6.038016 2.199202 1.322320 12.289127 3.504566 22 C 2.313820 6.415933 7.923529 7.771456 4.749003 23 C 7.357199 5.201031 4.986156 14.372522 4.327623 24 C 2.446970 6.678929 8.638782 5.392407 5.468840 25 C 6.415424 1.323832 1.353053 11.767568 4.038120 26 C 3.732493 7.886112 9.765515 4.832324 6.769699 27 C 2.823349 6.441708 8.572147 4.834776 5.502091 28 C 4.867116 8.736382 10.698241 3.509382 7.859504 29 C 4.207391 7.453068 9.617127 3.511838 6.793429 30 C 5.060503 8.546029 10.633511 2.592410 7.873318 31 C 6.455619 9.674564 11.778981 1.163097 9.188063 32 H 3.327578 4.928525 5.928352 10.927292 2.141975 33 H 2.960318 2.713074 4.211598 9.343557 2.162649 34 H 3.980386 3.297987 3.918994 10.977159 2.202758 35 H 2.757962 5.284236 7.046111 9.258568 2.814136 36 H 4.037867 5.455194 6.747167 11.013640 2.760603 37 H 3.258988 6.373748 7.828249 10.149813 3.496666 38 H 3.740039 1.953586 4.042797 9.570175 1.929122 39 H 5.192899 3.525290 4.780774 11.347094 2.703426 40 H 7.570267 5.852393 5.240989 14.983527 4.725383 41 H 7.517138 5.193558 5.485699 13.818811 4.710443 42 H 6.369991 3.226819 2.152148 12.899667 3.902593 43 H 3.357144 7.250597 8.661478 7.742249 5.762558 44 H 7.132623 2.102465 2.148148 11.958027 4.873100 45 H 4.091535 8.321531 10.051966 5.636804 7.076708 46 H 2.444299 5.663710 7.849894 5.658003 4.701810 47 H 5.835089 9.703592 11.606857 3.487279 8.848603 48 H 4.841781 7.569382 9.784318 3.491735 7.113703 11 12 13 14 15 11 C 0.000000 12 C 2.547139 0.000000 13 C 2.518673 2.522157 0.000000 14 C 1.529631 3.902948 3.068957 0.000000 15 C 1.502230 2.880466 3.850277 2.488058 0.000000 16 C 3.168407 3.068459 1.394824 3.853233 4.482012 17 C 3.549904 3.642884 1.395765 3.601034 4.884260 18 C 3.663598 4.371913 5.852732 4.278090 2.216717 19 C 4.447437 4.371906 2.449424 4.874784 5.822759 20 C 4.729871 4.799995 2.439698 4.669184 6.143992 21 C 4.799414 2.524882 3.397063 5.990204 5.388005 22 C 3.912723 4.484163 6.145664 4.781260 2.437337 23 C 5.070345 5.069204 2.796046 5.194029 6.515590 24 C 4.920589 5.484193 6.970660 5.317098 3.576229 25 C 5.569138 3.463349 4.003247 6.467105 6.132913 26 C 6.151554 6.644483 8.278305 6.580100 4.721809 27 C 5.190760 5.701308 6.951280 5.363720 4.109413 28 C 7.339767 7.762932 9.369092 7.651926 5.968741 29 C 6.551871 6.969710 8.214843 6.629787 5.495049 30 C 7.515412 7.908030 9.344887 7.677223 6.295494 31 C 8.888676 9.227960 10.637664 8.980881 7.706229 32 H 1.095327 2.815818 2.628386 2.157856 2.114914 33 H 2.845658 1.092648 3.454743 4.176930 2.610288 34 H 2.741784 1.088957 2.866813 4.219583 3.051509 35 H 2.160805 4.173349 3.534651 1.090872 2.732477 36 H 2.169500 4.237357 2.696876 1.093254 3.441218 37 H 2.165793 4.704251 4.013026 1.093146 2.734680 38 H 3.223497 2.413320 2.709621 3.774795 3.728425 39 H 3.727122 3.887406 2.128971 3.585188 4.897838 40 H 5.167366 5.049529 3.426721 5.667165 6.473948 41 H 5.610719 5.714773 3.426386 5.366571 6.999355 42 H 4.960789 2.863710 3.702226 6.235314 5.548613 43 H 4.950108 5.345642 7.143836 5.831333 3.498582 44 H 6.419966 4.446014 4.796069 7.181167 6.979414 45 H 6.339226 6.844357 8.563956 6.878857 4.850013 46 H 4.531502 5.076801 6.086006 4.612557 3.697392 47 H 8.283398 8.681052 10.363857 8.624133 6.868912 48 H 7.015999 7.390688 8.451820 6.966371 6.128753 16 17 18 19 20 16 C 0.000000 17 C 2.373740 0.000000 18 C 6.608031 6.747312 0.000000 19 C 1.385563 2.785569 7.971582 0.000000 20 C 2.760830 1.391666 8.091320 2.427626 0.000000 21 C 3.417198 4.104047 6.808043 4.130309 4.723948 22 C 6.633695 7.237310 1.373184 7.994875 8.514848 23 C 2.370805 2.388325 8.606392 1.388925 1.387977 24 C 7.865241 7.703664 1.467804 9.218462 9.079870 25 C 4.582297 4.099598 7.261583 5.180797 4.746865 26 C 9.092725 9.071486 2.508773 10.460417 10.444117 27 C 8.030664 7.448719 2.476556 9.331306 8.825827 28 C 10.275712 10.049461 3.777757 11.633966 11.433053 29 C 9.345033 8.606090 3.756570 10.625863 9.969564 30 C 10.392877 9.845615 4.267523 11.713323 11.222346 31 C 11.731454 11.053934 5.696806 13.035343 12.418278 32 H 2.754044 3.835763 4.316416 3.981549 4.806879 33 H 4.122576 4.470529 3.576430 5.447879 5.721534 34 H 2.914209 4.172053 4.665261 4.198122 5.169199 35 H 4.575881 3.812287 4.067484 5.599992 4.977688 36 H 3.399691 2.967583 5.339006 4.184308 3.826259 37 H 4.577012 4.602155 4.330945 5.543088 5.560733 38 H 3.983908 2.882411 4.847433 5.034103 4.193841 39 H 3.353130 1.084445 6.519928 3.869930 2.151199 40 H 2.154539 3.869318 8.638120 1.083792 3.413612 41 H 3.845289 2.167312 8.855172 3.403048 1.084566 42 H 3.320616 4.598184 7.070848 3.958929 5.097901 43 H 7.550546 8.273057 2.218365 8.902908 9.538756 44 H 5.463642 4.625613 7.983423 5.940293 5.159324 45 H 9.235625 9.481438 2.741123 10.607436 10.829527 46 H 7.247120 6.471927 2.660807 8.502566 7.838278 47 H 11.219788 11.088475 4.657053 12.587343 12.471050 48 H 9.670192 8.673597 4.626596 10.893331 10.000795 21 22 23 24 25 21 C 0.000000 22 C 6.829316 0.000000 23 C 4.713349 8.822818 0.000000 24 C 7.815766 2.537902 9.737249 0.000000 25 C 2.086965 7.640492 5.230764 7.968837 0.000000 26 C 8.918072 3.035384 11.051431 1.402879 9.144286 27 C 7.919820 3.766378 9.657697 1.403075 7.714852 28 C 9.955007 4.416510 12.138752 2.424504 9.967771 29 C 9.068381 4.950225 10.879394 2.424604 8.669742 30 C 10.026132 5.215714 12.064743 2.800000 9.755202 31 C 11.256186 6.621381 13.323951 4.229312 10.834114 32 H 4.794849 4.236034 4.840781 5.688543 5.922333 33 H 3.252606 3.763284 6.105226 4.577995 3.887639 34 H 2.649043 4.456755 5.153526 5.924698 4.131681 35 H 6.297725 4.863581 5.741008 4.854610 6.446498 36 H 5.964961 5.804056 4.338103 6.371677 6.410662 37 H 6.875244 4.702695 5.954555 5.379085 7.495023 38 H 3.676828 5.578045 5.087240 5.513759 3.139389 39 H 4.575717 7.201674 3.376992 7.304225 4.136902 40 H 4.611817 8.511849 2.163327 9.949928 5.906350 41 H 5.542096 9.383674 2.145452 9.744793 5.234234 42 H 1.080806 6.889169 4.800219 8.198147 3.146930 43 H 7.558398 1.081068 9.793897 2.946616 8.433408 44 H 3.131872 8.475347 5.778645 8.554064 1.081059 45 H 9.110568 2.745867 11.316214 2.163437 9.562022 46 H 7.254021 4.022186 8.733391 2.146478 6.938913 47 H 10.843704 5.084555 13.140692 3.409985 10.915778 48 H 9.361709 5.891369 11.013681 3.410162 8.730631 26 27 28 29 30 26 C 0.000000 27 C 2.417268 0.000000 28 C 1.385824 2.791769 0.000000 29 C 2.791133 1.386422 2.428717 0.000000 30 C 2.412110 2.412345 1.402820 1.401995 0.000000 31 C 3.718060 3.719525 2.451951 2.453128 1.429313 32 H 6.812729 6.127579 8.077163 7.505843 8.383890 33 H 5.690834 4.832354 6.773702 6.067844 6.938792 34 H 6.973772 6.357987 8.186934 7.667571 8.496115 35 H 6.174530 4.652544 7.111635 5.832377 6.968549 36 H 7.656528 6.333053 8.708874 7.565808 8.672967 37 H 6.515645 5.584929 7.613311 6.829581 7.754042 38 H 6.856809 5.121266 7.695099 6.191717 7.409388 39 H 8.699091 6.870102 9.568042 7.933698 9.231495 40 H 11.135246 10.170042 12.358154 11.492474 12.525721 41 H 11.131707 9.360055 12.045634 10.422565 11.726681 42 H 9.235444 8.464991 10.355463 9.672438 10.557254 43 H 2.934300 4.308962 4.265966 5.310995 5.296374 44 H 9.731848 8.149337 10.446568 8.984524 10.107238 45 H 1.085612 3.405964 2.134709 3.876597 3.391151 46 H 3.394988 1.084936 3.876578 2.151677 3.401296 47 H 2.150631 3.877036 1.085309 3.410291 2.157831 48 H 3.876493 2.151033 3.410405 1.085388 2.156990 31 32 33 34 35 31 C 0.000000 32 H 9.782889 0.000000 33 H 8.250551 3.316199 0.000000 34 H 9.856903 2.587039 1.779312 0.000000 35 H 8.208646 3.061828 4.260730 4.715352 0.000000 36 H 9.947801 2.505944 4.735142 4.531425 1.776326 37 H 9.061350 2.488005 4.899729 4.856971 1.774673 38 H 8.570949 4.032735 2.550227 3.470725 3.470072 39 H 10.370882 4.283667 4.506157 4.628599 3.474902 40 H 13.874612 4.519460 6.127206 4.670398 6.485296 41 H 12.857327 5.782182 6.574378 6.174344 5.530468 42 H 11.835805 4.719816 3.649534 2.548305 6.702866 43 H 6.631330 5.175852 4.582075 5.222630 5.926102 44 H 11.090798 6.855786 4.776371 5.183143 7.044007 45 H 4.584501 6.847485 5.921321 7.007754 6.632145 46 H 4.601719 5.549593 4.321224 5.839561 3.811315 47 H 2.670949 8.961022 7.677263 9.038446 8.126983 48 H 2.672960 8.032985 6.545717 8.189752 6.060336 36 37 38 39 40 36 H 0.000000 37 H 1.775215 0.000000 38 H 3.967014 4.812248 0.000000 39 H 3.088109 4.639490 2.414480 0.000000 40 H 5.006969 6.211884 6.009176 4.953641 0.000000 41 H 4.481994 6.253427 4.750571 2.505176 4.301122 42 H 6.200090 7.013071 4.499851 5.238271 4.202888 43 H 6.851060 5.680609 6.555411 8.257126 9.353652 44 H 7.084981 8.241390 3.659475 4.497493 6.696379 45 H 7.965663 6.712961 7.401690 9.220217 11.194767 46 H 5.503835 4.985152 4.189240 5.838880 9.392170 47 H 9.694581 8.521268 8.734921 10.631962 13.275270 48 H 7.813076 7.251757 6.267420 7.895923 11.816606 41 42 43 44 45 41 H 0.000000 42 H 6.004955 0.000000 43 H 10.426242 7.552081 0.000000 44 H 5.442690 4.163517 9.270896 0.000000 45 H 11.588465 9.306443 2.292360 10.231879 0.000000 46 H 8.328678 7.862694 4.770562 7.345375 4.296468 47 H 13.103799 11.199467 4.726771 11.403459 2.462770 48 H 10.348127 10.056417 6.330175 8.923564 4.961922 46 47 48 46 H 0.000000 47 H 4.961868 0.000000 48 H 2.488961 4.303714 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864655 0.0631456 0.0603763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4981469231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4437978557 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000011 -0.000023 -0.000004 Rot= 1.000000 -0.000003 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3507. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2277 1745. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 4.13D-15 for 809 242. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000491 -0.000001967 -0.000001210 2 9 0.000000251 0.000000890 0.000003036 3 9 -0.000002360 0.000000878 -0.000000135 4 8 -0.000000114 -0.000002813 -0.000000083 5 7 -0.000006042 0.000003613 0.000006671 6 7 -0.000007022 0.000000252 0.000006826 7 7 -0.000000247 0.000002915 0.000001125 8 7 0.000004208 -0.000003651 0.000000300 9 7 -0.000005781 0.000004539 0.000005225 10 6 -0.000000337 0.000000657 -0.000001033 11 6 0.000005014 0.000000471 0.000000345 12 6 0.000001245 -0.000000120 -0.000004403 13 6 -0.000003355 -0.000001581 0.000001105 14 6 -0.000001397 -0.000002280 -0.000000324 15 6 -0.000000469 0.000001979 -0.000006077 16 6 0.000003026 -0.000000680 -0.000002441 17 6 -0.000001034 0.000001971 -0.000000507 18 6 0.000004852 -0.000000372 0.000002915 19 6 -0.000005421 0.000000807 -0.000003386 20 6 -0.000001107 -0.000000440 0.000000004 21 6 0.000002076 -0.000001577 0.000000819 22 6 0.000000200 -0.000000271 -0.000002182 23 6 0.000003541 0.000001115 0.000004622 24 6 0.000001709 -0.000003794 -0.000001050 25 6 0.000002304 0.000001394 -0.000000044 26 6 0.000000460 0.000001506 -0.000004479 27 6 0.000001675 -0.000000158 -0.000000327 28 6 -0.000005791 -0.000000836 -0.000001875 29 6 0.000000338 -0.000000195 0.000001647 30 6 -0.000002178 0.000004508 0.000003303 31 6 0.000008825 -0.000009716 -0.000012693 32 1 0.000000550 -0.000000433 0.000001773 33 1 0.000001610 0.000000505 0.000000685 34 1 -0.000000832 -0.000000541 -0.000000617 35 1 -0.000000782 0.000000688 0.000000260 36 1 -0.000000604 -0.000000606 -0.000001699 37 1 -0.000000145 -0.000000927 -0.000002491 38 1 0.000001678 0.000002916 0.000000910 39 1 -0.000000160 0.000001387 0.000001379 40 1 0.000001236 0.000000140 0.000001232 41 1 -0.000000457 0.000001228 0.000000954 42 1 -0.000000692 -0.000000382 0.000002216 43 1 0.000001659 -0.000000872 -0.000000797 44 1 -0.000000744 0.000000919 0.000001579 45 1 0.000000368 -0.000001481 0.000001699 46 1 -0.000000639 0.000000392 -0.000001500 47 1 0.000000571 -0.000000815 -0.000000137 48 1 -0.000000173 0.000000837 -0.000001144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012693 RMS 0.000002795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013031 RMS 0.000001718 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -2.36D-09 DEPred=-5.01D-09 R= 4.72D-01 Trust test= 4.72D-01 RLast= 1.00D-03 DXMaxT set to 1.94D-01 ITU= 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00175 0.00366 0.00468 0.00668 0.00800 Eigenvalues --- 0.00993 0.01040 0.01320 0.01508 0.01607 Eigenvalues --- 0.01721 0.01812 0.01858 0.01990 0.02048 Eigenvalues --- 0.02061 0.02122 0.02130 0.02166 0.02168 Eigenvalues --- 0.02171 0.02178 0.02193 0.02197 0.02202 Eigenvalues --- 0.02221 0.02226 0.02243 0.02251 0.02261 Eigenvalues --- 0.02405 0.02442 0.02502 0.02527 0.02658 Eigenvalues --- 0.02954 0.03970 0.04892 0.05017 0.05374 Eigenvalues --- 0.05661 0.05691 0.05724 0.05891 0.06304 Eigenvalues --- 0.06860 0.07923 0.08325 0.09205 0.12737 Eigenvalues --- 0.14667 0.15606 0.15955 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16022 0.16069 0.16221 0.16306 0.16964 Eigenvalues --- 0.17385 0.19174 0.20488 0.21950 0.22219 Eigenvalues --- 0.22534 0.22769 0.23450 0.23875 0.24141 Eigenvalues --- 0.24247 0.24656 0.24806 0.24995 0.25001 Eigenvalues --- 0.25114 0.25218 0.25833 0.26183 0.27417 Eigenvalues --- 0.27586 0.28620 0.29340 0.29550 0.31930 Eigenvalues --- 0.32437 0.33082 0.33822 0.34267 0.34449 Eigenvalues --- 0.34456 0.34526 0.34685 0.34803 0.35320 Eigenvalues --- 0.35343 0.35354 0.35416 0.35460 0.35533 Eigenvalues --- 0.35572 0.35889 0.35898 0.36008 0.36354 Eigenvalues --- 0.36765 0.41323 0.41540 0.41656 0.42589 Eigenvalues --- 0.42857 0.43373 0.44785 0.45510 0.45856 Eigenvalues --- 0.46525 0.46701 0.47189 0.47393 0.47620 Eigenvalues --- 0.47925 0.48321 0.48869 0.49770 0.52319 Eigenvalues --- 0.52817 0.53610 0.55567 0.56183 0.60842 Eigenvalues --- 0.62155 0.66128 1.26625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.30722917D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.09744 -0.09744 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011637 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30865 0.00000 0.00000 0.00001 0.00002 3.30866 R2 3.23893 0.00000 -0.00000 -0.00000 -0.00000 3.23893 R3 2.56099 0.00000 0.00000 0.00001 0.00001 2.56100 R4 2.53420 0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 0.00000 -0.00000 -0.00001 -0.00001 2.65921 R6 1.84522 0.00000 -0.00000 0.00000 -0.00000 1.84521 R7 2.55197 0.00000 -0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72845 R9 2.53601 -0.00000 -0.00000 -0.00000 -0.00000 2.53601 R10 2.44921 -0.00001 -0.00000 -0.00001 -0.00001 2.44920 R11 2.59867 0.00000 0.00000 0.00001 0.00001 2.59868 R12 2.50168 -0.00000 -0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19794 -0.00001 0.00000 -0.00000 -0.00000 2.19794 R16 2.94197 0.00000 0.00000 0.00002 0.00002 2.94199 R17 2.92831 0.00000 -0.00000 0.00000 0.00000 2.92831 R18 2.89450 0.00000 -0.00000 0.00001 0.00001 2.89451 R19 2.89058 0.00000 -0.00000 0.00000 0.00000 2.89059 R20 2.83880 -0.00000 -0.00000 -0.00001 -0.00001 2.83880 R21 2.06987 0.00000 -0.00000 -0.00000 -0.00000 2.06986 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 -0.00000 -0.00000 -0.00000 2.05783 R24 2.63584 -0.00000 -0.00000 -0.00001 -0.00001 2.63583 R25 2.63761 0.00000 0.00000 0.00000 0.00001 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61833 0.00000 0.00000 0.00001 0.00001 2.61834 R30 2.62987 0.00000 -0.00000 -0.00000 -0.00000 2.62986 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 -0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 0.00000 -0.00000 -0.00000 -0.00000 2.77374 R34 2.62469 -0.00000 -0.00000 -0.00001 -0.00001 2.62468 R35 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 0.00000 0.00001 2.62290 R37 2.04953 -0.00000 -0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 -0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 -0.00000 0.00000 0.00000 2.04292 R40 2.65106 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 0.00000 -0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R43 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05151 0.00000 -0.00000 0.00000 0.00000 2.05151 R45 2.61996 -0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 -0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 -0.00000 -0.00000 -0.00000 2.05094 R49 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 0.00000 -0.00000 -0.00000 -0.00000 2.05109 R51 2.70101 0.00000 -0.00000 0.00000 0.00000 2.70101 A1 1.56037 0.00000 -0.00000 0.00000 -0.00000 1.56037 A2 1.86157 0.00000 0.00000 0.00001 0.00001 1.86158 A3 2.09055 -0.00000 0.00000 -0.00000 -0.00000 2.09055 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26841 -0.00000 0.00000 0.00001 0.00001 2.26842 A6 1.95709 0.00000 -0.00000 0.00001 0.00001 1.95710 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78978 A8 1.78943 0.00000 -0.00000 0.00001 0.00001 1.78944 A9 1.87887 -0.00000 0.00000 0.00000 0.00000 1.87887 A10 1.90024 0.00000 0.00000 0.00001 0.00001 1.90025 A11 1.93694 0.00000 -0.00000 0.00000 0.00000 1.93694 A12 1.92268 -0.00000 0.00000 -0.00002 -0.00002 1.92266 A13 1.90711 0.00000 -0.00000 0.00000 -0.00000 1.90711 A14 1.91769 -0.00000 -0.00000 0.00000 0.00000 1.91770 A15 1.93929 0.00000 -0.00000 0.00000 -0.00000 1.93929 A16 1.94442 -0.00000 -0.00000 -0.00001 -0.00001 1.94441 A17 1.85755 0.00000 -0.00000 -0.00000 -0.00000 1.85755 A18 1.92499 0.00000 -0.00000 0.00001 0.00000 1.92500 A19 1.91059 -0.00000 0.00000 0.00001 0.00001 1.91060 A20 1.88479 -0.00000 0.00000 -0.00000 0.00000 1.88479 A21 1.91838 0.00001 -0.00000 0.00002 0.00002 1.91840 A22 1.90279 -0.00000 -0.00000 -0.00001 -0.00001 1.90279 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89600 -0.00000 -0.00000 0.00001 0.00001 1.89600 A25 1.95503 -0.00000 0.00000 -0.00001 -0.00001 1.95502 A26 1.90752 0.00000 -0.00000 -0.00001 -0.00001 1.90751 A27 2.14435 -0.00000 0.00000 0.00001 0.00001 2.14437 A28 2.10447 0.00000 -0.00000 -0.00001 -0.00001 2.10446 A29 2.03434 -0.00000 -0.00000 -0.00001 -0.00001 2.03433 A30 1.91919 -0.00000 0.00000 -0.00000 -0.00000 1.91919 A31 1.92874 0.00000 -0.00000 0.00001 0.00001 1.92875 A32 1.92372 0.00000 -0.00000 0.00001 0.00001 1.92373 A33 1.89957 -0.00000 -0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 -0.00000 -0.00000 -0.00000 1.89710 A35 1.89492 -0.00000 -0.00000 -0.00000 -0.00000 1.89492 A36 1.98370 -0.00000 0.00000 -0.00001 -0.00001 1.98369 A37 2.12178 0.00000 -0.00000 -0.00001 -0.00001 2.12177 A38 2.17760 0.00000 0.00000 0.00001 0.00002 2.17761 A39 2.08185 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 -0.00000 -0.00001 -0.00001 2.04550 A41 2.15579 0.00000 0.00000 0.00001 0.00001 2.15580 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05468 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09658 0.00000 -0.00000 0.00000 0.00000 2.09658 A45 2.00158 -0.00000 -0.00000 -0.00001 -0.00001 2.00157 A46 2.07271 0.00000 -0.00000 -0.00000 -0.00000 2.07270 A47 2.20878 0.00000 0.00000 0.00001 0.00001 2.20879 A48 2.04918 -0.00000 0.00000 -0.00000 0.00000 2.04918 A49 2.11217 -0.00000 0.00000 -0.00000 -0.00000 2.11216 A50 2.12183 0.00000 -0.00000 0.00000 0.00000 2.12184 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 -0.00000 -0.00000 -0.00000 2.09242 A54 1.92818 -0.00000 -0.00000 -0.00001 -0.00001 1.92817 A55 2.14067 0.00000 -0.00000 -0.00000 -0.00001 2.14066 A56 2.21432 0.00000 0.00000 0.00001 0.00001 2.21434 A57 1.92202 -0.00000 0.00000 0.00000 0.00001 1.92203 A58 2.11033 0.00000 -0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25075 A60 2.06930 0.00000 0.00000 0.00001 0.00001 2.06931 A61 2.08623 -0.00000 -0.00000 -0.00000 -0.00000 2.08623 A62 2.12766 0.00000 -0.00000 -0.00000 -0.00000 2.12765 A63 2.12617 -0.00000 0.00000 0.00000 0.00000 2.12617 A64 2.08066 0.00000 -0.00000 0.00000 0.00000 2.08066 A65 2.07635 -0.00000 -0.00000 -0.00000 -0.00000 2.07634 A66 2.00545 -0.00000 -0.00000 -0.00001 -0.00001 2.00544 A67 2.12205 0.00000 0.00000 0.00001 0.00001 2.12206 A68 2.15566 0.00000 0.00000 0.00000 0.00000 2.15566 A69 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09852 0.00000 0.00000 0.00000 0.00000 2.09852 A71 2.07662 -0.00000 -0.00000 -0.00000 -0.00000 2.07662 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07156 0.00000 -0.00000 -0.00000 -0.00000 2.07156 A74 2.10451 -0.00000 -0.00000 -0.00000 -0.00000 2.10451 A75 2.09018 0.00000 -0.00000 0.00000 0.00000 2.09019 A76 2.10315 -0.00000 0.00000 -0.00000 -0.00000 2.10315 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09080 0.00000 -0.00000 -0.00000 -0.00000 2.09080 A79 2.10282 0.00000 0.00000 0.00000 0.00000 2.10282 A80 2.08956 -0.00000 -0.00000 -0.00000 -0.00000 2.08956 A81 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A82 2.09329 0.00000 -0.00000 0.00000 0.00000 2.09329 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14073 -0.00000 0.00001 -0.00004 -0.00003 3.14070 A85 3.14109 -0.00001 0.00003 -0.00031 -0.00028 3.14082 D1 0.00527 0.00000 -0.00000 0.00000 0.00000 0.00527 D2 -3.12069 -0.00000 0.00000 0.00001 0.00001 -3.12068 D3 -0.00481 -0.00000 0.00000 -0.00001 -0.00001 -0.00481 D4 3.12482 0.00000 0.00000 0.00001 0.00002 3.12483 D5 -2.84311 0.00000 0.00000 0.00010 0.00010 -2.84301 D6 -0.75902 0.00000 0.00000 0.00008 0.00009 -0.75894 D7 1.35384 0.00000 0.00000 0.00009 0.00010 1.35394 D8 3.00365 0.00000 0.00001 0.00003 0.00004 3.00368 D9 0.01503 -0.00000 -0.00001 -0.00002 -0.00003 0.01500 D10 -1.01668 -0.00000 0.00000 -0.00010 -0.00009 -1.01677 D11 1.05974 0.00000 0.00000 -0.00008 -0.00008 1.05967 D12 3.12981 -0.00000 0.00000 -0.00009 -0.00009 3.12972 D13 1.93640 -0.00000 0.00003 -0.00004 -0.00001 1.93640 D14 -2.27036 0.00000 0.00003 -0.00002 0.00001 -2.27035 D15 -0.20029 -0.00000 0.00003 -0.00003 -0.00001 -0.20030 D16 -0.02249 0.00000 0.00001 0.00003 0.00004 -0.02245 D17 3.12512 0.00000 -0.00000 0.00000 -0.00000 3.12512 D18 -2.99064 0.00000 -0.00001 -0.00002 -0.00003 -2.99067 D19 0.15698 -0.00000 -0.00002 -0.00005 -0.00008 0.15690 D20 -0.00412 0.00000 -0.00000 0.00001 0.00001 -0.00412 D21 3.12126 0.00000 -0.00000 0.00000 -0.00000 3.12126 D22 0.00028 -0.00000 0.00000 -0.00001 -0.00001 0.00027 D23 -3.12612 -0.00000 -0.00000 -0.00001 -0.00002 -3.12613 D24 -0.00321 -0.00000 0.00000 0.00001 0.00001 -0.00320 D25 3.13082 0.00000 0.00000 0.00001 0.00002 3.13083 D26 0.01894 -0.00000 -0.00000 -0.00003 -0.00003 0.01890 D27 -3.12899 -0.00000 0.00000 0.00001 0.00001 -3.12898 D28 -0.00968 0.00000 0.00000 0.00001 0.00001 -0.00967 D29 3.13964 -0.00000 0.00000 0.00001 0.00001 3.13965 D30 -0.91614 -0.00000 0.00000 0.00002 0.00002 -0.91612 D31 1.23789 0.00000 0.00000 0.00002 0.00002 1.23791 D32 -2.99484 -0.00000 0.00000 0.00001 0.00002 -2.99482 D33 -2.98588 -0.00000 0.00000 0.00002 0.00002 -2.98586 D34 -0.83185 0.00000 0.00000 0.00002 0.00002 -0.83183 D35 1.21860 -0.00000 0.00000 0.00001 0.00001 1.21862 D36 1.18897 0.00000 0.00000 0.00002 0.00003 1.18899 D37 -2.94019 0.00000 0.00000 0.00003 0.00003 -2.94017 D38 -0.88974 0.00000 0.00000 0.00002 0.00002 -0.88971 D39 1.24377 0.00000 -0.00000 -0.00002 -0.00002 1.24375 D40 -0.83682 0.00000 -0.00000 -0.00003 -0.00003 -0.83685 D41 -2.94562 0.00000 0.00000 -0.00002 -0.00002 -2.94563 D42 -2.98282 -0.00000 -0.00000 -0.00002 -0.00002 -2.98285 D43 1.21978 -0.00000 0.00000 -0.00003 -0.00003 1.21974 D44 -0.88903 -0.00000 0.00000 -0.00002 -0.00002 -0.88904 D45 -0.88084 0.00000 -0.00000 -0.00003 -0.00003 -0.88088 D46 -2.96143 -0.00000 0.00000 -0.00004 -0.00004 -2.96147 D47 1.21296 -0.00000 0.00000 -0.00003 -0.00003 1.21293 D48 -3.04494 -0.00000 0.00000 -0.00000 0.00000 -3.04493 D49 0.08927 -0.00000 0.00000 -0.00001 -0.00001 0.08926 D50 1.16900 -0.00000 0.00000 -0.00000 -0.00000 1.16899 D51 -1.97999 -0.00000 0.00000 -0.00002 -0.00001 -1.98000 D52 -0.94238 0.00000 0.00000 0.00001 0.00002 -0.94236 D53 2.19182 0.00000 0.00000 0.00000 0.00001 2.19183 D54 1.11659 -0.00000 -0.00000 -0.00003 -0.00003 1.11657 D55 -0.98083 -0.00000 -0.00000 -0.00002 -0.00003 -0.98086 D56 -3.07540 -0.00000 -0.00000 -0.00003 -0.00003 -3.07543 D57 -1.04851 0.00000 -0.00000 -0.00002 -0.00002 -1.04853 D58 3.13725 0.00000 -0.00000 -0.00001 -0.00002 3.13723 D59 1.04268 -0.00000 -0.00000 -0.00002 -0.00002 1.04266 D60 -3.11996 0.00000 -0.00000 -0.00002 -0.00003 -3.11999 D61 1.06580 0.00000 -0.00001 -0.00002 -0.00002 1.06577 D62 -1.02877 0.00000 -0.00000 -0.00002 -0.00003 -1.02880 D63 1.88628 0.00000 -0.00001 0.00006 0.00006 1.88634 D64 -1.23788 0.00000 -0.00000 0.00007 0.00006 -1.23782 D65 -2.23476 0.00000 -0.00001 0.00006 0.00005 -2.23471 D66 0.92426 0.00000 -0.00001 0.00007 0.00006 0.92432 D67 -0.14762 0.00000 -0.00001 0.00007 0.00006 -0.14755 D68 3.01141 0.00000 -0.00000 0.00007 0.00007 3.01148 D69 -0.00365 0.00000 0.00000 0.00001 0.00001 -0.00364 D70 3.12962 -0.00000 0.00000 -0.00001 -0.00000 3.12962 D71 -3.13813 0.00000 -0.00000 0.00003 0.00002 -3.13810 D72 -0.00486 0.00000 0.00000 0.00001 0.00001 -0.00485 D73 -3.13205 0.00000 -0.00000 -0.00000 -0.00000 -3.13206 D74 0.01662 -0.00000 -0.00000 -0.00000 -0.00001 0.01662 D75 0.00260 -0.00000 0.00000 -0.00001 -0.00001 0.00259 D76 -3.13191 -0.00000 0.00000 -0.00002 -0.00002 -3.13193 D77 3.13663 -0.00000 0.00000 -0.00002 -0.00002 3.13661 D78 -0.00229 -0.00000 0.00000 -0.00001 -0.00001 -0.00230 D79 0.00319 0.00000 -0.00000 0.00000 0.00000 0.00320 D80 -3.13572 0.00000 -0.00000 0.00001 0.00001 -3.13571 D81 0.00111 0.00000 -0.00000 0.00001 0.00001 0.00113 D82 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13546 0.00000 -0.00000 0.00002 0.00001 3.13547 D84 -0.00694 0.00000 -0.00000 0.00000 0.00000 -0.00694 D85 0.00368 0.00000 -0.00000 0.00002 0.00001 0.00370 D86 -3.12470 0.00000 -0.00001 -0.00001 -0.00001 -3.12472 D87 3.12869 0.00000 0.00000 0.00001 0.00002 3.12870 D88 0.00030 -0.00000 -0.00000 -0.00001 -0.00001 0.00029 D89 -2.95765 -0.00000 -0.00003 -0.00010 -0.00013 -2.95778 D90 0.18676 -0.00000 -0.00003 -0.00008 -0.00012 0.18665 D91 0.20114 -0.00000 -0.00003 -0.00010 -0.00013 0.20100 D92 -2.93764 -0.00000 -0.00004 -0.00008 -0.00012 -2.93776 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 -0.00000 -0.00000 -0.00000 -0.00000 0.00087 D95 -0.00242 -0.00000 0.00000 -0.00000 -0.00000 -0.00242 D96 3.13977 -0.00000 -0.00000 -0.00001 -0.00001 3.13976 D97 3.13926 -0.00000 0.00000 -0.00001 -0.00001 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00154 0.00000 -0.00000 0.00000 0.00000 -0.00154 D100 3.13945 0.00000 -0.00000 0.00001 0.00001 3.13946 D101 -3.12972 0.00000 -0.00000 0.00000 0.00000 -3.12972 D102 0.02620 0.00000 -0.00001 -0.00000 -0.00001 0.02619 D103 0.00906 -0.00000 -0.00000 -0.00001 -0.00001 0.00905 D104 -3.11820 -0.00000 -0.00000 -0.00002 -0.00003 -3.11823 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00757 0.00000 0.00000 0.00001 0.00001 -0.00756 D108 3.13726 0.00000 0.00000 0.00001 0.00001 3.13727 D109 -0.00436 -0.00000 0.00000 0.00000 0.00000 -0.00436 D110 -3.13919 0.00000 -0.00000 0.00000 0.00000 -3.13919 D111 3.12308 0.00000 0.00000 0.00001 0.00001 3.12310 D112 -0.01175 0.00000 0.00000 0.00001 0.00001 -0.01173 D113 0.00141 0.00000 -0.00000 0.00000 -0.00000 0.00141 D114 -3.13817 -0.00000 -0.00000 -0.00000 -0.00000 -3.13817 D115 3.13970 0.00000 -0.00000 -0.00000 -0.00000 3.13970 D116 0.00012 -0.00000 -0.00000 -0.00000 -0.00001 0.00012 D117 -0.00195 0.00000 0.00000 0.00001 0.00001 -0.00194 D118 -3.14056 0.00000 -0.00000 0.00001 0.00001 -3.14055 D119 3.13293 0.00000 0.00000 0.00001 0.00001 3.13295 D120 -0.00568 0.00000 0.00000 0.00001 0.00001 -0.00566 D121 0.00341 -0.00000 -0.00000 -0.00001 -0.00001 0.00340 D122 -3.14116 -0.00000 0.00000 -0.00001 -0.00001 -3.14118 D123 -3.14018 -0.00000 -0.00000 -0.00001 -0.00001 -3.14019 D124 -0.00157 -0.00000 0.00000 -0.00001 -0.00001 -0.00158 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000621 0.000006 NO RMS Displacement 0.000116 0.000004 NO Predicted change in Energy=-3.248811D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748062 -1.665840 2.622547 2 9 0 -3.555435 -0.966356 1.769277 3 9 0 -6.962281 -0.892413 -1.447456 4 8 0 -0.771084 0.250236 -1.225904 5 7 0 -2.107467 1.983631 0.748256 6 7 0 1.548533 -1.080819 0.259619 7 7 0 -1.831733 2.689238 -0.369680 8 7 0 -3.692835 3.487814 0.625500 9 7 0 8.589210 0.982827 -1.724639 10 6 0 -1.492601 -0.226670 -0.115873 11 6 0 -0.878191 -1.597454 0.293009 12 6 0 -1.353619 0.788839 1.046312 13 6 0 -2.971507 -0.419544 -0.464834 14 6 0 -0.803408 -2.546771 -0.904063 15 6 0 0.481465 -1.427105 0.908640 16 6 0 -3.932310 -0.775437 0.481590 17 6 0 -3.422652 -0.233083 -1.772454 18 6 0 2.645183 -0.977866 1.082919 19 6 0 -5.275438 -0.940047 0.183759 20 6 0 -4.760272 -0.388633 -2.123599 21 6 0 -3.225192 2.461949 1.316471 22 6 0 2.398251 -1.257154 2.404529 23 6 0 -5.667511 -0.739489 -1.133495 24 6 0 3.930314 -0.573902 0.500085 25 6 0 -2.810655 3.580042 -0.396269 26 6 0 5.129258 -0.656223 1.223840 27 6 0 3.963011 -0.088494 -0.815943 28 6 0 6.328723 -0.255696 0.656943 29 6 0 5.157732 0.313253 -1.393356 30 6 0 6.348535 0.233429 -0.657691 31 6 0 7.583703 0.646372 -1.246572 32 1 0 -1.543297 -2.020573 1.053497 33 1 0 -0.298707 1.051479 1.156147 34 1 0 -1.723771 0.385197 1.987527 35 1 0 -0.125483 -2.143354 -1.657504 36 1 0 -1.792093 -2.676754 -1.352183 37 1 0 -0.433199 -3.525441 -0.587642 38 1 0 -0.968830 1.203594 -1.299737 39 1 0 -2.689869 0.035061 -2.525547 40 1 0 -5.988770 -1.212288 0.952945 41 1 0 -5.102050 -0.242007 -3.142408 42 1 0 -3.647353 2.040697 2.217843 43 1 0 3.080135 -1.233923 3.243101 44 1 0 -2.879640 4.322326 -1.179176 45 1 0 5.131010 -1.049000 2.235907 46 1 0 3.033796 -0.030536 -1.372979 47 1 0 7.253976 -0.323403 1.220165 48 1 0 5.177952 0.691109 -2.410648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442683 0.000000 3 F 8.752856 4.686089 0.000000 4 O 4.559575 4.266593 6.299655 0.000000 5 N 4.998565 3.441150 6.054914 2.947522 0.000000 6 N 2.562506 5.323783 8.682370 3.059266 4.795410 7 N 5.880092 4.572708 6.349200 2.794070 1.350442 8 N 7.090128 4.600731 5.845751 4.737746 2.188841 9 N 9.348640 12.786679 15.666595 9.402155 11.024324 10 C 3.819781 2.890711 5.668661 1.407194 2.451573 11 C 2.841852 3.121744 6.367295 2.394270 3.813468 12 C 3.595418 2.907126 6.364162 2.406742 1.443832 13 C 4.992031 2.373021 4.137079 2.422745 2.827260 14 C 3.952224 4.149471 6.400304 2.815648 4.995525 15 C 1.750870 4.153258 7.826010 2.989754 4.285022 16 C 5.223256 1.355221 3.593831 3.736428 3.318677 17 C 6.226048 3.619279 3.615151 2.750114 3.605205 18 C 2.538273 6.238500 9.935465 4.302299 5.609826 19 C 6.538885 2.339439 2.347033 4.867559 4.347711 20 C 7.382337 4.115809 2.357924 4.138554 4.573025 21 C 5.876328 3.473812 5.732091 4.168692 1.342000 22 C 1.713966 5.994538 10.128690 5.049450 5.792014 23 C 7.491700 3.597002 1.341038 4.996308 4.861099 24 C 3.977927 7.602717 11.069914 5.075568 6.561812 25 C 7.021182 5.090581 6.192241 3.991961 2.086370 26 C 4.708565 8.707329 12.385350 6.452670 7.717850 27 C 4.964588 7.998814 10.973016 4.763870 6.602358 28 C 6.082424 9.971906 13.471625 7.362631 8.728816 29 C 6.284066 9.357293 12.179954 5.931515 7.756274 30 C 6.762580 10.267341 13.381669 7.142277 8.748936 31 C 8.187942 11.652323 14.628528 8.364198 9.984307 32 H 2.799656 2.381683 6.073952 3.308860 4.055257 33 H 3.260350 3.879931 7.413546 2.557205 2.075306 34 H 3.274136 2.286770 6.393229 3.354395 2.058642 35 H 4.394307 4.989261 6.953472 2.516417 5.171842 36 H 4.824190 3.972197 5.470264 3.102527 5.121571 37 H 3.893431 4.674649 7.092321 3.844122 5.910809 38 H 5.154191 4.562680 6.351103 0.976446 2.469662 39 H 6.419915 4.494169 4.502887 2.327468 3.854076 40 H 6.955443 2.578371 2.609974 5.840428 5.031928 41 H 8.335815 5.200130 2.599298 4.761571 5.390571 42 H 5.763843 3.041714 5.746850 4.830949 2.129364 43 H 2.451572 6.802539 11.089096 6.083306 6.594552 44 H 7.966897 6.092637 6.628230 4.585860 3.127418 45 H 4.442996 8.699362 12.642759 6.964686 7.987835 46 H 4.884980 7.359857 10.033441 3.818059 5.915158 47 H 6.789383 10.842429 14.475563 8.409155 9.653068 48 H 7.107193 9.822984 12.280901 6.081860 8.045286 6 7 8 9 10 6 N 0.000000 7 N 5.102504 0.000000 8 N 6.962630 2.256503 0.000000 9 N 7.600463 10.646305 12.753303 0.000000 10 C 3.181047 2.946515 4.380417 10.280755 0.000000 11 C 2.481334 4.441186 5.821746 10.018006 1.556835 12 C 3.540762 2.417673 3.596314 10.323549 1.549597 13 C 4.625243 3.312501 4.120265 11.713408 1.531710 14 C 3.005794 5.362724 6.863276 10.067407 2.545407 15 C 1.296062 4.891755 6.454563 8.858750 2.527372 16 C 5.493831 4.140176 4.272395 12.835397 2.571048 17 C 5.436971 3.610922 4.434890 12.073340 2.543501 18 C 1.375160 5.966614 7.766724 6.859895 4.372946 19 C 6.825845 5.033598 4.722893 14.126850 3.861158 20 C 6.779371 4.596288 4.870708 13.425675 3.838602 21 C 6.037930 2.199203 1.322320 12.288867 3.504591 22 C 2.313818 6.415841 7.923446 7.771455 4.749005 23 C 7.357212 5.201228 4.986331 14.372541 4.327634 24 C 2.446972 6.678755 8.638615 5.392412 5.468819 25 C 6.415320 1.323830 1.353056 11.767200 4.038185 26 C 3.732505 7.885862 9.765264 4.832317 6.769665 27 C 2.823339 6.441584 8.572031 4.834788 5.502080 28 C 4.867125 8.736111 10.697966 3.509370 7.859465 29 C 4.207384 7.452908 9.616972 3.511854 6.793409 30 C 5.060506 8.545803 10.633284 2.592412 7.873289 31 C 6.455623 9.674331 11.778741 1.163097 9.188034 32 H 3.327581 4.928585 5.928408 10.927312 2.141982 33 H 2.960195 2.713037 4.211581 9.343378 2.162656 34 H 3.980307 3.297983 3.919000 10.977018 2.202752 35 H 2.758019 5.284291 7.046145 9.258693 2.814128 36 H 4.037907 5.455342 6.747291 11.013751 2.760628 37 H 3.259031 6.373824 7.828325 10.149931 3.496682 38 H 3.739953 1.953650 4.042821 9.570027 1.929125 39 H 5.192917 3.525453 4.780851 11.347129 2.703420 40 H 7.570265 5.852538 5.241135 14.983507 4.725394 41 H 7.517157 5.193764 5.485852 13.818860 4.710443 42 H 6.369909 3.226818 2.152155 12.899447 3.902581 43 H 3.357143 7.250505 8.661395 7.742243 5.762567 44 H 7.132519 2.102467 2.148151 11.957604 4.873177 45 H 4.091560 8.321256 10.051683 5.636790 7.076674 46 H 2.444274 5.663670 7.849858 5.658020 4.701814 47 H 5.835101 9.703284 11.606535 3.487257 8.848557 48 H 4.841770 7.569264 9.784203 3.491760 7.113690 11 12 13 14 15 11 C 0.000000 12 C 2.547135 0.000000 13 C 2.518684 2.522164 0.000000 14 C 1.529633 3.902946 3.068985 0.000000 15 C 1.502227 2.880434 3.850276 2.488060 0.000000 16 C 3.168426 3.068471 1.394820 3.853270 4.482015 17 C 3.549919 3.642891 1.395768 3.601068 4.884269 18 C 3.663607 4.371843 5.852732 4.278124 2.216724 19 C 4.447460 4.371923 2.449428 4.874830 5.822767 20 C 4.729883 4.800006 2.439700 4.669218 6.143998 21 C 4.799442 2.524890 3.397117 5.990249 5.387984 22 C 3.912722 4.484125 6.145660 4.781267 2.437341 23 C 5.070366 5.069222 2.796053 5.194074 6.515600 24 C 4.920596 5.484103 6.970655 5.317140 3.576232 25 C 5.569200 3.463351 4.003406 6.467204 6.132892 26 C 6.151569 6.644352 8.278286 6.580172 4.721820 27 C 5.190758 5.701251 6.951288 5.363734 4.109407 28 C 7.339780 7.762799 9.369072 7.651997 5.968750 29 C 6.551870 6.969639 8.214845 6.629807 5.495044 30 C 7.515420 7.907926 9.344878 7.677272 6.295496 31 C 8.888685 9.227857 10.637657 8.980930 7.706233 32 H 1.095325 2.815817 2.628385 2.157861 2.114911 33 H 2.845638 1.092650 3.454757 4.176912 2.610231 34 H 2.741770 1.088956 2.866797 4.219573 3.051475 35 H 2.160805 4.173332 3.534662 1.090872 2.732489 36 H 2.169507 4.237378 2.696924 1.093254 3.441222 37 H 2.165801 4.704252 4.013064 1.093147 2.734682 38 H 3.223496 2.413303 2.709677 3.774806 3.728386 39 H 3.727136 3.887405 2.128972 3.585219 4.897849 40 H 5.167386 5.049539 3.426721 5.667212 6.473952 41 H 5.610732 5.714783 3.426388 5.366605 6.999364 42 H 4.960785 2.863712 3.702203 6.235317 5.548586 43 H 4.950105 5.345618 7.143834 5.831333 3.498587 44 H 6.420041 4.446017 4.796254 7.181290 6.979395 45 H 6.339255 6.844209 8.563935 6.878957 4.850038 46 H 4.531489 5.076786 6.086026 4.612533 3.697375 47 H 8.283415 8.680899 10.363829 8.624219 6.868923 48 H 7.015993 7.390640 8.451830 6.966372 6.128744 16 17 18 19 20 16 C 0.000000 17 C 2.373734 0.000000 18 C 6.608025 6.747331 0.000000 19 C 1.385566 2.785567 7.971585 0.000000 20 C 2.760824 1.391664 8.091336 2.427623 0.000000 21 C 3.417266 4.104101 6.807950 4.130390 4.724020 22 C 6.633683 7.237321 1.373182 7.994866 8.514853 23 C 2.370805 2.388328 8.606405 1.388921 1.387980 24 C 7.865229 7.703681 1.467803 9.218460 9.079886 25 C 4.582460 4.099798 7.261452 5.181003 4.747110 26 C 9.092698 9.071493 2.508772 10.460403 10.444125 27 C 8.030665 7.448747 2.476556 9.331318 8.825855 28 C 10.275684 10.049467 3.777757 11.633950 11.433062 29 C 9.345028 8.606113 3.756572 10.625869 9.969589 30 C 10.392861 9.845630 4.267525 11.713319 11.222364 31 C 11.731438 11.053951 5.696811 13.035340 12.418298 32 H 2.754057 3.835765 4.316419 3.981565 4.806880 33 H 4.122587 4.470551 3.576324 5.447896 5.721557 34 H 2.914200 4.172040 4.665192 4.198118 5.169188 35 H 4.575900 3.812306 4.067539 5.600021 4.977707 36 H 3.399744 2.967638 5.339042 4.184370 3.826312 37 H 4.577069 4.602198 4.330976 5.543158 5.560781 38 H 3.983955 2.882488 4.847361 5.034166 4.193920 39 H 3.353124 1.084445 6.519956 3.869928 2.151197 40 H 2.154539 3.869316 8.638113 1.083792 3.413610 41 H 3.845283 2.167310 8.855196 3.403044 1.084566 42 H 3.320600 4.598155 7.070770 3.958913 5.097877 43 H 7.550532 8.273071 2.218363 8.902895 9.538761 44 H 5.463831 4.625861 7.983281 5.940540 5.159636 45 H 9.235596 9.481445 2.741126 10.607419 10.829535 46 H 7.247134 6.471964 2.660806 8.502589 7.838314 47 H 11.219752 11.088476 4.657051 12.587319 12.471053 48 H 9.670196 8.673627 4.626598 10.893346 10.000827 21 22 23 24 25 21 C 0.000000 22 C 6.829254 0.000000 23 C 4.713434 8.822818 0.000000 24 C 7.815635 2.537904 9.737262 0.000000 25 C 2.086972 7.640395 5.231011 7.968649 0.000000 26 C 8.917871 3.035381 11.051434 1.402877 9.144009 27 C 7.919736 3.766388 9.657722 1.403075 7.714715 28 C 9.954791 4.416513 12.138755 2.424505 9.967465 29 C 9.068268 4.950237 10.879416 2.424607 8.669560 30 C 10.025960 5.215723 12.064756 2.800003 9.754943 31 C 11.256008 6.621394 13.323966 4.229317 10.833840 32 H 4.794886 4.236023 4.840791 5.688545 5.922407 33 H 3.252606 3.763221 6.105251 4.577871 3.887609 34 H 2.649053 4.456711 5.153522 5.924613 4.131687 35 H 6.297741 4.863609 5.741037 4.854674 6.446559 36 H 5.965044 5.804061 4.338166 6.371721 6.410829 37 H 6.875297 4.702692 5.954621 5.379124 7.495118 38 H 3.676843 5.578001 5.087318 5.513662 3.139439 39 H 4.575747 7.201696 3.376994 7.304253 4.137065 40 H 4.611890 8.511828 2.163326 9.949917 5.906541 41 H 5.542163 9.383685 2.145452 9.744820 5.234485 42 H 1.080807 6.889122 4.800202 8.198040 3.146939 43 H 7.558341 1.081068 9.793895 2.946620 8.433307 44 H 3.131879 8.475239 5.778952 8.553855 1.081059 45 H 9.110336 2.745857 11.316215 2.163438 9.561716 46 H 7.254003 4.022198 8.733425 2.146476 6.938864 47 H 10.843450 5.084552 13.140688 3.409984 10.915426 48 H 9.361631 5.891383 11.013710 3.410164 8.730492 26 27 28 29 30 26 C 0.000000 27 C 2.417264 0.000000 28 C 1.385825 2.791763 0.000000 29 C 2.791131 1.386422 2.428714 0.000000 30 C 2.412111 2.412344 1.402818 1.401994 0.000000 31 C 3.718063 3.719527 2.451952 2.453130 1.429315 32 H 6.812742 6.127574 8.077174 7.505840 8.383895 33 H 5.690662 4.832279 6.773532 6.067757 6.938663 34 H 6.973649 6.357934 8.186810 7.667505 8.496019 35 H 6.174626 4.652575 7.111729 5.832415 6.968618 36 H 7.656601 6.333077 8.708947 7.565839 8.673022 37 H 6.515735 5.584925 7.613397 6.829587 7.754091 38 H 6.856679 5.121192 7.694960 6.191627 7.409270 39 H 8.699110 6.870140 9.568060 7.933731 9.231521 40 H 11.135220 10.170045 12.358127 11.492472 12.525707 41 H 11.131727 9.360093 12.045656 10.422602 11.726711 42 H 9.235276 8.464925 10.355285 9.672350 10.557116 43 H 2.934289 4.308980 4.265966 5.311017 5.296389 44 H 9.731541 8.149180 10.446222 8.984313 10.106940 45 H 1.085613 3.405963 2.134707 3.876597 3.391150 46 H 3.394984 1.084937 3.876574 2.151676 3.401295 47 H 2.150630 3.877031 1.085309 3.410287 2.157829 48 H 3.876491 2.151035 3.410400 1.085388 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782895 0.000000 33 H 8.250427 3.316179 0.000000 34 H 9.856809 2.587027 1.779307 0.000000 35 H 8.208714 3.061829 4.260704 4.715331 0.000000 36 H 9.947858 2.505947 4.735149 4.531431 1.776324 37 H 9.061397 2.488028 4.899702 4.856970 1.774670 38 H 8.570831 4.032738 2.550209 3.470708 3.470057 39 H 10.370909 4.283668 4.506177 4.628583 3.474920 40 H 13.874599 4.519476 6.127214 4.670389 6.485326 41 H 12.857361 5.782183 6.574403 6.174333 5.530487 42 H 11.835663 4.719816 3.649545 2.548312 6.702848 43 H 6.631349 5.175838 4.582032 5.222598 5.926127 44 H 11.090479 6.855874 4.776336 5.183148 7.044090 45 H 4.584501 6.847511 5.921125 7.007612 6.632268 46 H 4.601721 5.549578 4.321205 5.839545 3.811299 47 H 2.670950 8.961036 7.677071 9.038302 8.127091 48 H 2.672959 8.032977 6.545662 8.189708 6.060350 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967065 4.812249 0.000000 39 H 3.088158 4.639526 2.414550 0.000000 40 H 5.007031 6.211960 6.009231 4.953638 0.000000 41 H 4.482043 6.253474 4.750653 2.505175 4.301120 42 H 6.200114 7.013089 4.499844 5.238234 4.202869 43 H 6.851058 5.680595 6.555378 8.257152 9.353626 44 H 7.085182 8.241506 3.659538 4.497708 6.696610 45 H 7.965760 6.713092 7.401554 9.220237 11.194737 46 H 5.503827 4.985095 4.189207 5.838926 9.392186 47 H 9.694669 8.521377 8.734768 10.631975 13.275234 48 H 7.813091 7.251735 6.267352 7.895962 11.816614 41 42 43 44 45 41 H 0.000000 42 H 6.004928 0.000000 43 H 10.426254 7.552045 0.000000 44 H 5.443025 4.163526 9.270779 0.000000 45 H 11.588486 9.306246 2.292318 10.231541 0.000000 46 H 8.328721 7.862682 4.770585 7.345318 4.296468 47 H 13.103818 11.199255 4.726760 11.403061 2.462765 48 H 10.348170 10.056358 6.330203 8.923399 4.961921 46 47 48 46 H 0.000000 47 H 4.961863 0.000000 48 H 2.488962 4.303709 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864583 0.0631463 0.0603766 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4923660469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4380177923 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000002 0.000007 0.000005 Rot= 1.000000 -0.000005 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3063 370. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 1460 484. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000884 -0.000001334 -0.000002951 2 9 0.000000494 0.000000155 0.000000822 3 9 -0.000003110 0.000000513 0.000000014 4 8 -0.000000013 0.000000586 -0.000001268 5 7 -0.000000618 0.000003990 0.000006657 6 7 -0.000002814 -0.000000073 0.000004933 7 7 0.000001004 -0.000001947 -0.000002439 8 7 0.000004095 0.000000158 0.000001748 9 7 -0.000004509 -0.000004525 0.000000416 10 6 -0.000002453 -0.000001356 0.000003610 11 6 0.000003152 0.000003867 -0.000003060 12 6 0.000001357 0.000000620 -0.000002711 13 6 -0.000001411 0.000000767 -0.000002778 14 6 -0.000001676 -0.000002467 -0.000000633 15 6 0.000000987 0.000000407 0.000000505 16 6 0.000001284 -0.000000472 0.000002517 17 6 0.000000807 0.000001220 0.000000673 18 6 0.000000123 -0.000000175 0.000000187 19 6 -0.000003224 0.000000560 -0.000001848 20 6 -0.000003651 -0.000000261 0.000000416 21 6 -0.000000075 -0.000005469 -0.000003153 22 6 0.000001423 -0.000001348 -0.000001039 23 6 0.000005768 0.000001978 0.000001955 24 6 0.000001675 -0.000002213 -0.000001030 25 6 -0.000000471 -0.000000056 0.000003288 26 6 0.000002133 0.000001938 -0.000003364 27 6 0.000000463 0.000000871 -0.000001958 28 6 -0.000005834 -0.000002631 -0.000000461 29 6 0.000000342 -0.000001702 0.000001987 30 6 -0.000000764 -0.000002309 -0.000002208 31 6 0.000005699 0.000007539 -0.000002799 32 1 -0.000000042 -0.000000982 0.000002149 33 1 0.000000518 0.000000317 -0.000000219 34 1 -0.000001205 -0.000000933 -0.000000128 35 1 -0.000000367 0.000000946 0.000000107 36 1 -0.000000506 -0.000000004 -0.000001005 37 1 -0.000000469 -0.000000130 -0.000001851 38 1 0.000001396 0.000001925 0.000000601 39 1 0.000000116 0.000001147 0.000001151 40 1 0.000001054 0.000000071 0.000001369 41 1 -0.000000287 0.000001315 0.000000720 42 1 -0.000001010 0.000000910 0.000001946 43 1 0.000001459 -0.000000883 -0.000000851 44 1 -0.000000532 0.000000866 0.000001846 45 1 0.000000430 -0.000001394 0.000001070 46 1 -0.000000151 0.000000456 -0.000001224 47 1 0.000000911 -0.000001126 -0.000000076 48 1 -0.000000617 0.000000667 -0.000001634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007539 RMS 0.000002127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005572 RMS 0.000001117 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -2.84D-09 DEPred=-3.25D-09 R= 8.75D-01 Trust test= 8.75D-01 RLast= 5.04D-04 DXMaxT set to 1.94D-01 ITU= 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00216 0.00366 0.00474 0.00562 0.00735 Eigenvalues --- 0.00960 0.01008 0.01320 0.01508 0.01687 Eigenvalues --- 0.01737 0.01813 0.01857 0.01990 0.02047 Eigenvalues --- 0.02060 0.02122 0.02130 0.02166 0.02168 Eigenvalues --- 0.02171 0.02178 0.02197 0.02200 0.02203 Eigenvalues --- 0.02222 0.02237 0.02243 0.02250 0.02261 Eigenvalues --- 0.02424 0.02448 0.02503 0.02551 0.02711 Eigenvalues --- 0.03447 0.04040 0.04893 0.05238 0.05605 Eigenvalues --- 0.05653 0.05701 0.05892 0.06243 0.06648 Eigenvalues --- 0.06895 0.07938 0.08320 0.09218 0.12701 Eigenvalues --- 0.14661 0.15701 0.15956 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16046 0.16072 0.16284 0.16482 0.17003 Eigenvalues --- 0.17289 0.19195 0.20494 0.21964 0.22330 Eigenvalues --- 0.22734 0.23106 0.23428 0.23924 0.24158 Eigenvalues --- 0.24397 0.24676 0.24815 0.25001 0.25050 Eigenvalues --- 0.25061 0.25197 0.25852 0.26286 0.27388 Eigenvalues --- 0.27576 0.29054 0.29338 0.29820 0.31582 Eigenvalues --- 0.32352 0.33272 0.34159 0.34301 0.34448 Eigenvalues --- 0.34451 0.34532 0.34714 0.34793 0.35329 Eigenvalues --- 0.35343 0.35391 0.35432 0.35459 0.35553 Eigenvalues --- 0.35567 0.35890 0.35906 0.36040 0.36214 Eigenvalues --- 0.36993 0.41227 0.41538 0.41929 0.42591 Eigenvalues --- 0.42833 0.44162 0.44924 0.45512 0.46069 Eigenvalues --- 0.46530 0.46751 0.47100 0.47396 0.47629 Eigenvalues --- 0.47977 0.48657 0.49020 0.49750 0.52300 Eigenvalues --- 0.52883 0.53624 0.55787 0.56162 0.60512 Eigenvalues --- 0.62351 0.65596 1.26962 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.07913064D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16183612D-03 Quartic linear search produced a step of -0.12106. Iteration 1 RMS(Cart)= 0.00010152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 -0.00000 0.00001 0.00001 3.30867 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 -0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65921 0.00000 0.00000 -0.00000 0.00000 2.65921 R6 1.84521 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72845 -0.00000 -0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44920 -0.00000 0.00000 -0.00001 -0.00001 2.44920 R11 2.59868 -0.00000 -0.00000 0.00000 0.00000 2.59868 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50167 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 -0.00000 0.00000 0.00000 2.55690 R15 2.19794 -0.00001 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 -0.00000 0.00001 0.00001 2.94200 R17 2.92831 -0.00000 -0.00000 -0.00000 -0.00000 2.92831 R18 2.89451 0.00000 -0.00000 0.00000 0.00000 2.89452 R19 2.89059 0.00000 -0.00000 0.00000 0.00000 2.89059 R20 2.83880 0.00000 0.00000 -0.00000 -0.00000 2.83879 R21 2.06986 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 -0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 -0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 -0.00001 -0.00000 2.63582 R25 2.63762 -0.00000 -0.00000 0.00000 0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 -0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 -0.00000 0.00000 0.00000 2.61834 R30 2.62986 0.00000 0.00000 -0.00000 -0.00000 2.62986 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77374 0.00000 0.00000 -0.00000 -0.00000 2.77374 R34 2.62468 -0.00000 0.00000 -0.00001 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 -0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 -0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 -0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 -0.00000 -0.00000 -0.00000 2.04291 R43 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R44 2.05151 0.00000 -0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 0.00000 -0.00000 0.00000 0.00000 2.05024 R47 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70101 0.00000 -0.00000 0.00001 0.00001 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86158 0.00000 -0.00000 0.00002 0.00001 1.86159 A3 2.09055 -0.00000 0.00000 -0.00001 -0.00001 2.09053 A4 1.91170 0.00000 -0.00000 0.00000 0.00000 1.91170 A5 2.26842 0.00000 -0.00000 0.00001 0.00001 2.26843 A6 1.95710 0.00000 -0.00000 0.00001 0.00001 1.95711 A7 1.78978 -0.00000 -0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 -0.00000 0.00000 0.00000 1.78944 A9 1.87887 -0.00000 -0.00000 0.00001 0.00001 1.87888 A10 1.90025 0.00000 -0.00000 0.00001 0.00001 1.90026 A11 1.93694 0.00000 -0.00000 0.00000 0.00000 1.93695 A12 1.92266 0.00000 0.00000 -0.00001 -0.00001 1.92265 A13 1.90711 0.00000 0.00000 0.00000 0.00000 1.90711 A14 1.91770 -0.00000 -0.00000 -0.00001 -0.00001 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94441 0.00000 0.00000 -0.00000 -0.00000 1.94441 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 0.00000 -0.00000 0.00001 0.00001 1.92501 A19 1.91060 -0.00000 -0.00000 0.00000 0.00000 1.91060 A20 1.88479 -0.00000 -0.00000 -0.00001 -0.00001 1.88479 A21 1.91840 -0.00000 -0.00000 0.00000 0.00000 1.91841 A22 1.90279 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 -0.00000 -0.00000 1.88355 A24 1.89600 0.00000 -0.00000 0.00001 0.00001 1.89601 A25 1.95502 -0.00000 0.00000 -0.00001 -0.00001 1.95501 A26 1.90751 0.00000 0.00000 0.00000 0.00000 1.90752 A27 2.14437 -0.00000 -0.00000 0.00000 -0.00000 2.14437 A28 2.10446 0.00000 0.00000 -0.00000 0.00000 2.10447 A29 2.03433 0.00000 0.00000 -0.00000 -0.00000 2.03433 A30 1.91919 -0.00000 0.00000 -0.00001 -0.00001 1.91918 A31 1.92875 0.00000 -0.00000 0.00001 0.00001 1.92875 A32 1.92373 0.00000 -0.00000 0.00001 0.00001 1.92374 A33 1.89956 0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98369 -0.00000 0.00000 -0.00001 -0.00001 1.98368 A37 2.12177 0.00000 0.00000 -0.00000 -0.00000 2.12176 A38 2.17761 -0.00000 -0.00000 0.00001 0.00001 2.17762 A39 2.08186 0.00000 -0.00000 0.00000 -0.00000 2.08185 A40 2.04550 0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15580 -0.00000 -0.00000 0.00000 0.00000 2.15580 A42 2.13190 -0.00000 -0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09658 0.00000 -0.00000 0.00000 0.00000 2.09659 A45 2.00157 -0.00000 0.00000 -0.00001 -0.00000 2.00157 A46 2.07270 0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20879 0.00000 -0.00000 0.00001 0.00001 2.20880 A48 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 A49 2.11216 -0.00000 0.00000 -0.00001 -0.00001 2.11216 A50 2.12184 0.00000 -0.00000 0.00001 0.00001 2.12184 A51 2.06749 -0.00000 -0.00000 0.00000 -0.00000 2.06749 A52 2.12328 0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A56 2.21434 -0.00000 -0.00000 0.00000 -0.00000 2.21434 A57 1.92203 -0.00000 -0.00000 0.00000 0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25075 -0.00000 0.00000 -0.00000 -0.00000 2.25075 A60 2.06931 -0.00000 -0.00000 0.00000 0.00000 2.06931 A61 2.08623 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12765 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12617 -0.00000 -0.00000 -0.00000 -0.00000 2.12617 A64 2.08066 0.00000 -0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 0.00000 -0.00000 0.00001 0.00000 2.12206 A68 2.15566 -0.00000 -0.00000 -0.00001 -0.00001 2.15565 A69 2.10796 -0.00000 -0.00000 -0.00000 -0.00000 2.10796 A70 2.09852 0.00000 -0.00000 0.00000 0.00000 2.09852 A71 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A72 2.10711 -0.00000 -0.00000 0.00000 0.00000 2.10711 A73 2.07156 0.00000 0.00000 0.00000 0.00000 2.07156 A74 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A75 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A76 2.10315 -0.00000 0.00000 -0.00000 -0.00000 2.10315 A77 2.08983 -0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A79 2.10282 -0.00000 -0.00000 0.00000 -0.00000 2.10282 A80 2.08956 0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A82 2.09329 0.00000 -0.00000 0.00000 0.00000 2.09329 A83 2.09596 -0.00000 -0.00000 0.00000 0.00000 2.09596 A84 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14082 0.00001 0.00003 0.00003 0.00007 3.14089 D1 0.00527 -0.00000 -0.00000 0.00000 0.00000 0.00527 D2 -3.12068 -0.00000 -0.00000 -0.00001 -0.00001 -3.12069 D3 -0.00481 0.00000 0.00000 -0.00000 -0.00000 -0.00482 D4 3.12483 0.00000 -0.00000 0.00000 0.00000 3.12483 D5 -2.84301 0.00000 -0.00001 0.00013 0.00011 -2.84290 D6 -0.75894 0.00000 -0.00001 0.00012 0.00011 -0.75883 D7 1.35394 -0.00000 -0.00001 0.00012 0.00011 1.35405 D8 3.00368 0.00000 -0.00000 0.00002 0.00002 3.00370 D9 0.01500 0.00000 0.00000 0.00004 0.00005 0.01505 D10 -1.01677 -0.00000 0.00001 -0.00008 -0.00007 -1.01684 D11 1.05967 0.00000 0.00001 -0.00007 -0.00006 1.05961 D12 3.12972 0.00000 0.00001 -0.00007 -0.00006 3.12966 D13 1.93640 -0.00000 0.00000 -0.00011 -0.00011 1.93629 D14 -2.27035 -0.00000 -0.00000 -0.00010 -0.00010 -2.27045 D15 -0.20030 -0.00000 0.00000 -0.00010 -0.00010 -0.20040 D16 -0.02245 -0.00000 -0.00001 -0.00005 -0.00006 -0.02251 D17 3.12512 -0.00000 0.00000 -0.00002 -0.00002 3.12510 D18 -2.99067 -0.00000 0.00000 -0.00002 -0.00002 -2.99069 D19 0.15690 0.00000 0.00001 0.00001 0.00002 0.15692 D20 -0.00412 0.00000 -0.00000 0.00000 0.00000 -0.00412 D21 3.12126 0.00000 0.00000 0.00001 0.00001 3.12127 D22 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D23 -3.12613 -0.00000 0.00000 -0.00000 -0.00000 -3.12613 D24 -0.00320 -0.00000 -0.00000 -0.00002 -0.00002 -0.00322 D25 3.13083 -0.00000 -0.00000 -0.00001 -0.00002 3.13082 D26 0.01890 0.00000 0.00000 0.00003 0.00004 0.01894 D27 -3.12898 -0.00000 -0.00000 0.00000 -0.00000 -3.12898 D28 -0.00967 -0.00000 -0.00000 -0.00001 -0.00001 -0.00968 D29 3.13965 -0.00000 -0.00000 -0.00002 -0.00002 3.13963 D30 -0.91612 -0.00000 -0.00000 -0.00003 -0.00003 -0.91615 D31 1.23791 0.00000 -0.00000 -0.00002 -0.00002 1.23789 D32 -2.99482 -0.00000 -0.00000 -0.00003 -0.00003 -2.99485 D33 -2.98586 -0.00000 -0.00000 -0.00003 -0.00003 -2.98590 D34 -0.83183 0.00000 -0.00000 -0.00002 -0.00003 -0.83186 D35 1.21862 -0.00000 -0.00000 -0.00003 -0.00004 1.21858 D36 1.18899 0.00000 -0.00000 -0.00002 -0.00002 1.18897 D37 -2.94017 0.00000 -0.00000 -0.00001 -0.00001 -2.94018 D38 -0.88971 0.00000 -0.00000 -0.00002 -0.00002 -0.88974 D39 1.24375 0.00000 0.00000 -0.00003 -0.00002 1.24372 D40 -0.83685 0.00000 0.00000 -0.00003 -0.00003 -0.83687 D41 -2.94563 -0.00000 0.00000 -0.00003 -0.00003 -2.94566 D42 -2.98285 -0.00000 0.00000 -0.00002 -0.00002 -2.98287 D43 1.21974 -0.00000 0.00000 -0.00003 -0.00002 1.21972 D44 -0.88904 -0.00000 0.00000 -0.00003 -0.00002 -0.88907 D45 -0.88088 0.00000 0.00000 -0.00003 -0.00003 -0.88090 D46 -2.96147 0.00000 0.00001 -0.00004 -0.00003 -2.96150 D47 1.21293 -0.00000 0.00000 -0.00004 -0.00003 1.21289 D48 -3.04493 0.00000 -0.00000 -0.00002 -0.00002 -3.04496 D49 0.08926 0.00000 0.00000 -0.00004 -0.00004 0.08922 D50 1.16899 0.00000 0.00000 -0.00003 -0.00003 1.16896 D51 -1.98000 -0.00000 0.00000 -0.00005 -0.00005 -1.98005 D52 -0.94236 -0.00000 -0.00000 -0.00001 -0.00002 -0.94238 D53 2.19183 -0.00000 -0.00000 -0.00003 -0.00003 2.19180 D54 1.11657 -0.00000 0.00000 -0.00002 -0.00001 1.11655 D55 -0.98086 0.00000 0.00000 -0.00001 -0.00001 -0.98087 D56 -3.07543 -0.00000 0.00000 -0.00002 -0.00001 -3.07544 D57 -1.04853 -0.00000 0.00000 -0.00002 -0.00001 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00001 -0.00001 3.13722 D59 1.04266 -0.00000 0.00000 -0.00002 -0.00002 1.04264 D60 -3.11999 0.00000 0.00000 -0.00002 -0.00001 -3.12000 D61 1.06577 0.00000 0.00000 -0.00001 -0.00001 1.06576 D62 -1.02880 0.00000 0.00000 -0.00002 -0.00001 -1.02881 D63 1.88634 0.00000 -0.00001 0.00012 0.00011 1.88645 D64 -1.23782 0.00000 -0.00001 0.00011 0.00010 -1.23771 D65 -2.23471 0.00000 -0.00001 0.00012 0.00012 -2.23459 D66 0.92432 0.00000 -0.00001 0.00011 0.00010 0.92443 D67 -0.14755 0.00000 -0.00001 0.00013 0.00012 -0.14744 D68 3.01148 0.00000 -0.00001 0.00011 0.00011 3.01158 D69 -0.00364 0.00000 -0.00000 0.00000 0.00000 -0.00363 D70 3.12962 -0.00000 0.00000 -0.00001 -0.00001 3.12961 D71 -3.13810 0.00000 -0.00000 0.00002 0.00002 -3.13809 D72 -0.00485 0.00000 -0.00000 0.00001 0.00000 -0.00485 D73 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13205 D74 0.01662 0.00000 0.00000 -0.00000 -0.00000 0.01662 D75 0.00259 -0.00000 0.00000 -0.00001 -0.00001 0.00258 D76 -3.13193 -0.00000 0.00000 -0.00002 -0.00001 -3.13194 D77 3.13661 -0.00000 0.00000 -0.00001 -0.00001 3.13660 D78 -0.00230 -0.00000 0.00000 -0.00001 -0.00001 -0.00231 D79 0.00320 0.00000 -0.00000 0.00000 0.00000 0.00320 D80 -3.13571 0.00000 -0.00000 0.00000 0.00000 -3.13571 D81 0.00113 0.00000 -0.00000 0.00001 0.00001 0.00114 D82 -3.14128 -0.00000 -0.00000 0.00000 0.00000 -3.14128 D83 3.13547 0.00000 -0.00000 0.00002 0.00001 3.13549 D84 -0.00694 0.00000 -0.00000 0.00001 0.00001 -0.00693 D85 0.00370 -0.00000 -0.00000 0.00000 0.00000 0.00370 D86 -3.12472 -0.00000 0.00000 -0.00000 -0.00000 -3.12472 D87 3.12870 0.00000 -0.00000 0.00001 0.00000 3.12871 D88 0.00029 0.00000 0.00000 -0.00000 -0.00000 0.00029 D89 -2.95778 -0.00000 0.00002 -0.00008 -0.00006 -2.95784 D90 0.18665 -0.00000 0.00001 -0.00006 -0.00005 0.18660 D91 0.20100 -0.00000 0.00002 -0.00008 -0.00006 0.20094 D92 -2.93776 -0.00000 0.00001 -0.00006 -0.00005 -2.93780 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00242 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00154 0.00000 -0.00000 0.00001 0.00001 -0.00153 D100 3.13946 0.00000 -0.00000 0.00001 0.00001 3.13946 D101 -3.12972 0.00000 -0.00000 0.00001 0.00001 -3.12971 D102 0.02619 0.00000 0.00000 0.00000 0.00000 0.02620 D103 0.00905 -0.00000 0.00000 -0.00001 -0.00001 0.00904 D104 -3.11823 -0.00000 0.00000 -0.00002 -0.00001 -3.11824 D105 3.13128 -0.00000 0.00000 -0.00001 -0.00001 3.13127 D106 -0.00707 -0.00000 0.00000 -0.00001 -0.00001 -0.00708 D107 -0.00756 0.00000 -0.00000 0.00001 0.00001 -0.00755 D108 3.13727 0.00000 -0.00000 0.00001 0.00001 3.13728 D109 -0.00436 0.00000 -0.00000 0.00001 0.00001 -0.00435 D110 -3.13919 -0.00000 -0.00000 -0.00000 -0.00000 -3.13919 D111 3.12310 0.00000 -0.00000 0.00001 0.00001 3.12311 D112 -0.01173 0.00000 -0.00000 0.00000 0.00000 -0.01173 D113 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D116 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D117 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14055 -0.00000 -0.00000 -0.00001 -0.00001 -3.14056 D119 3.13295 0.00000 -0.00000 0.00001 0.00001 3.13295 D120 -0.00566 -0.00000 -0.00000 0.00000 0.00000 -0.00566 D121 0.00340 0.00000 0.00000 -0.00000 0.00000 0.00340 D122 -3.14118 0.00000 0.00000 0.00001 0.00001 -3.14117 D123 -3.14019 -0.00000 0.00000 -0.00001 -0.00000 -3.14019 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000601 0.000006 NO RMS Displacement 0.000102 0.000004 NO Predicted change in Energy=-1.200124D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748093 -1.666021 2.622549 2 9 0 -3.555434 -0.966372 1.769284 3 9 0 -6.962294 -0.892330 -1.447436 4 8 0 -0.771061 0.250161 -1.225904 5 7 0 -2.107398 1.983619 0.748222 6 7 0 1.548502 -1.080826 0.259647 7 7 0 -1.831547 2.689236 -0.369680 8 7 0 -3.692708 3.487848 0.625360 9 7 0 8.589113 0.983008 -1.724660 10 6 0 -1.492593 -0.226712 -0.115868 11 6 0 -0.878213 -1.597504 0.293051 12 6 0 -1.353601 0.788804 1.046306 13 6 0 -2.971504 -0.419560 -0.464827 14 6 0 -0.803478 -2.546863 -0.903993 15 6 0 0.481453 -1.427168 0.908662 16 6 0 -3.932310 -0.775442 0.481596 17 6 0 -3.422653 -0.233067 -1.772442 18 6 0 2.645174 -0.977918 1.082927 19 6 0 -5.275445 -0.940020 0.183770 20 6 0 -4.760278 -0.388589 -2.123582 21 6 0 -3.225178 2.461932 1.316330 22 6 0 2.398273 -1.257300 2.404521 23 6 0 -5.667519 -0.739438 -1.133477 24 6 0 3.930285 -0.573903 0.500085 25 6 0 -2.810429 3.580079 -0.396324 26 6 0 5.129236 -0.656193 1.223828 27 6 0 3.962953 -0.088458 -0.815930 28 6 0 6.328680 -0.255610 0.656929 29 6 0 5.157655 0.313347 -1.393345 30 6 0 6.348467 0.233548 -0.657692 31 6 0 7.583615 0.646559 -1.246573 32 1 0 -1.543317 -2.020579 1.053567 33 1 0 -0.298683 1.051411 1.156169 34 1 0 -1.723797 0.385180 1.987511 35 1 0 -0.125563 -2.143476 -1.657460 36 1 0 -1.792174 -2.676842 -1.352092 37 1 0 -0.433277 -3.525532 -0.587560 38 1 0 -0.968700 1.203544 -1.299703 39 1 0 -2.689867 0.035082 -2.525530 40 1 0 -5.988772 -1.212253 0.952963 41 1 0 -5.102060 -0.241938 -3.142386 42 1 0 -3.647442 2.040662 2.217645 43 1 0 3.080180 -1.234121 3.243078 44 1 0 -2.879322 4.322394 -1.179210 45 1 0 5.131012 -1.048984 2.235891 46 1 0 3.033732 -0.030515 -1.372959 47 1 0 7.253938 -0.323292 1.220147 48 1 0 5.177851 0.691232 -2.410627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442737 0.000000 3 F 8.752911 4.686093 0.000000 4 O 4.559624 4.266595 6.299661 0.000000 5 N 4.998680 3.441195 6.054916 2.947515 0.000000 6 N 2.562502 5.323746 8.682357 3.059210 4.795324 7 N 5.880157 4.572792 6.349310 2.794071 1.350442 8 N 7.090264 4.600813 5.845737 4.737701 2.188837 9 N 9.348646 12.786624 15.666525 9.402058 11.024143 10 C 3.819845 2.890710 5.668663 1.407194 2.451571 11 C 2.841853 3.121715 6.367308 2.394279 3.813465 12 C 3.595529 2.907131 6.364149 2.406746 1.443830 13 C 4.992090 2.373021 4.137080 2.422749 2.827266 14 C 3.952184 4.149412 6.400299 2.815674 4.995526 15 C 1.750873 4.153247 7.826022 2.989749 4.285015 16 C 5.223311 1.355223 3.593833 3.736430 3.318706 17 C 6.226109 3.619280 3.615151 2.750119 3.605182 18 C 2.538275 6.238490 9.935467 4.302272 5.609783 19 C 6.538940 2.339441 2.347034 4.867565 4.347734 20 C 7.382395 4.115809 2.357924 4.138560 4.573007 21 C 5.876486 3.473832 5.731973 4.168641 1.341999 22 C 1.713967 5.994564 10.128721 5.049466 5.792060 23 C 7.491754 3.597002 1.341040 4.996314 4.861100 24 C 3.977929 7.602689 11.069892 5.075507 6.561715 25 C 7.021271 5.090689 6.192356 3.991940 2.086366 26 C 4.708565 8.707309 12.385334 6.452610 7.717751 27 C 4.964592 7.998763 10.972968 4.763783 6.602214 28 C 6.082423 9.971871 13.471590 7.362553 8.728682 29 C 6.284070 9.357233 12.179891 5.931416 7.756101 30 C 6.762583 10.267291 13.381616 7.142186 8.748771 31 C 8.187948 11.652268 14.628465 8.364101 9.984121 32 H 2.799639 2.381642 6.073983 3.308871 4.055246 33 H 3.260436 3.879921 7.413542 2.557228 2.075303 34 H 3.274285 2.286746 6.393179 3.354396 2.058639 35 H 4.394282 4.989205 6.953443 2.516428 5.171836 36 H 4.824156 3.972125 5.470257 3.102570 5.121579 37 H 3.893356 4.674599 7.092334 3.844143 5.910815 38 H 5.154207 4.562719 6.351195 0.976446 2.469645 39 H 6.419972 4.494167 4.502889 2.327467 3.854026 40 H 6.955486 2.578366 2.609983 5.840430 5.031956 41 H 8.335873 5.200130 2.599295 4.761577 5.390541 42 H 5.764042 3.041669 5.746608 4.830889 2.129365 43 H 2.451575 6.802582 11.089140 6.083334 6.594628 44 H 7.966971 6.092766 6.628421 4.585850 3.127416 45 H 4.442997 8.699362 12.642764 6.964645 7.987767 46 H 4.884989 7.359798 10.033385 3.817965 5.915012 47 H 6.789379 10.842399 14.475533 8.409080 9.652935 48 H 7.107198 9.822910 12.280819 6.081749 8.045088 6 7 8 9 10 6 N 0.000000 7 N 5.102368 0.000000 8 N 6.962529 2.256503 0.000000 9 N 7.600466 10.646001 12.753037 0.000000 10 C 3.181004 2.946534 4.380398 10.280683 0.000000 11 C 2.481334 4.441193 5.821737 10.018007 1.556839 12 C 3.540700 2.417662 3.596311 10.323446 1.549594 13 C 4.625213 3.312577 4.120253 11.713337 1.531712 14 C 3.005849 5.362755 6.863258 10.067484 2.545411 15 C 1.296058 4.891718 6.454554 8.858752 2.527373 16 C 5.493798 4.140274 4.272438 12.835332 2.571047 17 C 5.436954 3.610985 4.434816 12.073262 2.543503 18 C 1.375162 5.966500 7.766671 6.859897 4.372933 19 C 6.825822 5.033711 4.722931 14.126787 3.861160 20 C 6.779357 4.596373 4.870642 13.425597 3.838604 21 C 6.037859 2.199205 1.322318 12.288707 3.504547 22 C 2.313815 6.415818 7.923503 7.771462 4.749033 23 C 7.357195 5.201334 4.986315 14.372470 4.327635 24 C 2.446971 6.678568 8.638491 5.392415 5.468779 25 C 6.415187 1.323829 1.353056 11.766853 4.038194 26 C 3.732507 7.885661 9.765138 4.832320 6.769628 27 C 2.823337 6.441347 8.571839 4.834789 5.502016 28 C 4.867126 8.735865 10.697789 3.509373 7.859412 29 C 4.207384 7.452629 9.616732 3.511855 6.793335 30 C 5.060509 8.545523 10.633056 2.592413 7.873222 31 C 6.455629 9.674024 11.778477 1.163096 9.187962 32 H 3.327580 4.928597 5.928407 10.927315 2.141987 33 H 2.960115 2.712999 4.211578 9.343274 2.162661 34 H 3.980280 3.297975 3.919007 10.976964 2.202742 35 H 2.758082 5.284304 7.046106 9.258780 2.814118 36 H 4.037956 5.455408 6.747277 11.013829 2.760640 37 H 3.259110 6.373850 7.828318 10.150047 3.496692 38 H 3.739817 1.953645 4.042788 9.569798 1.929135 39 H 5.192903 3.525469 4.780731 11.347042 2.703418 40 H 7.570236 5.852652 5.241201 14.983444 4.725391 41 H 7.517150 5.193837 5.485754 13.818780 4.710445 42 H 6.369874 3.226821 2.152154 12.899368 3.902518 43 H 3.357141 7.250504 8.661492 7.742250 5.762607 44 H 7.132372 2.102469 2.148148 11.957174 4.873200 45 H 4.091568 8.321089 10.051601 5.636792 7.076656 46 H 2.444272 5.663440 7.849659 5.658019 4.701743 47 H 5.835102 9.703036 11.606361 3.487263 8.848507 48 H 4.841769 7.568959 9.783920 3.491761 7.113604 11 12 13 14 15 11 C 0.000000 12 C 2.547126 0.000000 13 C 2.518690 2.522157 0.000000 14 C 1.529635 3.902945 3.068978 0.000000 15 C 1.502226 2.880434 3.850281 2.488068 0.000000 16 C 3.168413 3.068469 1.394818 3.853230 4.482012 17 C 3.549948 3.642875 1.395769 3.601102 4.884285 18 C 3.663611 4.371825 5.852724 4.278158 2.216728 19 C 4.447458 4.371917 2.449429 4.874799 5.822770 20 C 4.729907 4.799988 2.439700 4.669241 6.144013 21 C 4.799413 2.524890 3.397038 5.990200 5.387987 22 C 3.912723 4.484178 6.145688 4.781260 2.437345 23 C 5.070377 5.069208 2.796053 5.194069 6.515610 24 C 4.920596 5.484048 6.970622 5.317190 3.576232 25 C 5.569207 3.463343 4.003468 6.467225 6.132863 26 C 6.151573 6.644299 8.278257 6.580224 4.721824 27 C 5.190756 5.701163 6.951230 5.363802 4.109405 28 C 7.339781 7.762722 9.369026 7.652058 5.968750 29 C 6.551868 6.969534 8.214775 6.629884 5.495042 30 C 7.515421 7.907829 9.344817 7.677347 6.295498 31 C 8.888689 9.227750 10.637588 8.981015 7.706237 32 H 1.095327 2.815791 2.628403 2.157864 2.114906 33 H 2.845624 1.092651 3.454759 4.176920 2.610215 34 H 2.741759 1.088956 2.866765 4.219557 3.051499 35 H 2.160801 4.173332 3.534635 1.090872 2.732499 36 H 2.169514 4.237376 2.696920 1.093255 3.441231 37 H 2.165811 4.704255 4.013069 1.093148 2.734693 38 H 3.223496 2.413279 2.709743 3.774842 3.728333 39 H 3.727175 3.887379 2.128970 3.585288 4.897869 40 H 5.167371 5.049530 3.426718 5.667164 6.473945 41 H 5.610764 5.714763 3.426389 5.366646 6.999384 42 H 4.960741 2.863720 3.702059 6.235234 5.548609 43 H 4.950108 5.345694 7.143875 5.831319 3.498592 44 H 6.420061 4.446010 4.796350 7.181334 6.979361 45 H 6.339265 6.844179 8.563926 6.879003 4.850047 46 H 4.531485 5.076694 6.085961 4.612604 3.697373 47 H 8.283417 8.680824 10.363787 8.624279 6.868924 48 H 7.015988 7.390519 8.451745 6.966455 6.128740 16 17 18 19 20 16 C 0.000000 17 C 2.373733 0.000000 18 C 6.608017 6.747330 0.000000 19 C 1.385568 2.785568 7.971582 0.000000 20 C 2.760823 1.391663 8.091337 2.427622 0.000000 21 C 3.417223 4.103965 6.807942 4.130323 4.723875 22 C 6.633710 7.237352 1.373181 7.994895 8.514883 23 C 2.370804 2.388328 8.606404 1.388919 1.387981 24 C 7.865199 7.703651 1.467802 9.218436 9.079860 25 C 4.582568 4.099830 7.261345 5.181130 4.747174 26 C 9.092675 9.071465 2.508769 10.460385 10.444101 27 C 8.030610 7.448691 2.476558 9.331268 8.825802 28 C 10.275645 10.049420 3.777753 11.633916 11.433018 29 C 9.344962 8.606042 3.756574 10.625808 9.969521 30 C 10.392805 9.845566 4.267527 11.713268 11.222303 31 C 11.731376 11.053878 5.696814 13.035281 12.418227 32 H 2.754052 3.835809 4.316418 3.981574 4.806923 33 H 4.122582 4.470552 3.576288 5.447891 5.721556 34 H 2.914164 4.172001 4.665214 4.198075 5.169141 35 H 4.575850 3.812308 4.067583 5.599975 4.977699 36 H 3.399693 2.967691 5.339074 4.184328 3.826348 37 H 4.577042 4.602243 4.331019 5.543141 5.560819 38 H 3.984018 2.882571 4.847246 5.034244 4.194010 39 H 3.353121 1.084445 6.519954 3.869928 2.151199 40 H 2.154537 3.869316 8.638104 1.083792 3.413613 41 H 3.845282 2.167310 8.855200 3.403042 1.084566 42 H 3.320461 4.597953 7.070816 3.958725 5.097638 43 H 7.550574 8.273112 2.218360 8.902939 9.538802 44 H 5.463973 4.625944 7.983147 5.940718 5.159767 45 H 9.235593 9.481437 2.741125 10.607423 10.829531 46 H 7.247070 6.471903 2.660814 8.502531 7.838255 47 H 11.219716 11.088432 4.657045 12.587290 12.471013 48 H 9.670115 8.673539 4.626601 10.893268 10.000741 21 22 23 24 25 21 C 0.000000 22 C 6.829352 0.000000 23 C 4.713317 8.822847 0.000000 24 C 7.815574 2.537907 9.737236 0.000000 25 C 2.086972 7.640390 5.231117 7.968459 0.000000 26 C 8.917819 3.035379 11.051414 1.402876 9.143805 27 C 7.919611 3.766394 9.657671 1.403075 7.714463 28 C 9.954699 4.416510 12.138717 2.424502 9.967205 29 C 9.068111 4.950243 10.879351 2.424608 8.669253 30 C 10.025823 5.215727 12.064700 2.800005 9.754638 31 C 11.255845 6.621400 13.323901 4.229322 10.833495 32 H 4.794852 4.236013 4.840819 5.688544 5.922426 33 H 3.252629 3.763256 6.105246 4.577800 3.887579 34 H 2.649062 4.456804 5.153472 5.924603 4.131685 35 H 6.297684 4.863615 5.741007 4.854736 6.446554 36 H 5.964979 5.804058 4.338160 6.371769 6.410881 37 H 6.875263 4.702670 5.954632 5.379197 7.495141 38 H 3.676800 5.577952 5.087407 5.513493 3.139424 39 H 4.575592 7.201724 3.376996 7.304220 4.137035 40 H 4.611847 8.511850 2.163329 9.949889 5.906682 41 H 5.541999 9.383717 2.145452 9.744796 5.234525 42 H 1.080808 6.889278 4.799967 8.198043 3.146940 43 H 7.558486 1.081069 9.793936 2.946621 8.433329 44 H 3.131877 8.475206 5.779125 8.553625 1.081059 45 H 9.110326 2.745850 11.316216 2.163440 9.561552 46 H 7.253862 4.022210 8.733367 2.146479 6.938619 47 H 10.843366 5.084545 13.140654 3.409980 10.915163 48 H 9.361436 5.891391 11.013627 3.410166 8.730148 26 27 28 29 30 26 C 0.000000 27 C 2.417262 0.000000 28 C 1.385824 2.791759 0.000000 29 C 2.791130 1.386422 2.428710 0.000000 30 C 2.412111 2.412344 1.402817 1.401993 0.000000 31 C 3.718067 3.719529 2.451956 2.453132 1.429318 32 H 6.812746 6.127571 8.077176 7.505838 8.383898 33 H 5.690588 4.832185 6.773439 6.067650 6.938558 34 H 6.973646 6.357888 8.186785 7.667446 8.495972 35 H 6.174686 4.652659 7.111799 5.832506 6.968704 36 H 7.656651 6.333142 8.709007 7.565913 8.673096 37 H 6.515811 5.585022 7.613489 6.829699 7.754202 38 H 6.856505 5.120987 7.694758 6.191401 7.409049 39 H 8.699076 6.870081 9.568006 7.933655 9.231451 40 H 11.135200 10.169992 12.358092 11.492408 12.525654 41 H 11.131705 9.360043 12.045613 10.422535 11.726651 42 H 9.235301 8.464860 10.355275 9.672259 10.557056 43 H 2.934280 4.308988 4.265959 5.311024 5.296391 44 H 9.731285 8.148884 10.445900 8.983947 10.106568 45 H 1.085615 3.405964 2.134707 3.876598 3.391152 46 H 3.394984 1.084938 3.876570 2.151674 3.401294 47 H 2.150627 3.877027 1.085310 3.410286 2.157830 48 H 3.876491 2.151035 3.410398 1.085388 2.156987 31 32 33 34 35 31 C 0.000000 32 H 9.782901 0.000000 33 H 8.250315 3.316137 0.000000 34 H 9.856751 2.586987 1.779310 0.000000 35 H 8.208809 3.061829 4.260726 4.715323 0.000000 36 H 9.947942 2.505953 4.735162 4.531401 1.776323 37 H 9.061523 2.488046 4.899705 4.856964 1.774669 38 H 8.570598 4.032745 2.550172 3.470687 3.470074 39 H 10.370828 4.283720 4.506173 4.628542 3.474957 40 H 13.874539 4.519467 6.127201 4.670342 6.485269 41 H 12.857289 5.782234 6.574402 6.174284 5.530495 42 H 11.835581 4.719757 3.649595 2.548332 6.702767 43 H 6.631353 5.175828 4.582090 5.222717 5.926127 44 H 11.090056 6.855910 4.776299 5.183148 7.044103 45 H 4.584505 6.847522 5.921068 7.007634 6.632321 46 H 4.601721 5.549573 4.321116 5.839491 3.811390 47 H 2.670955 8.961039 7.676977 9.038280 8.127159 48 H 2.672961 8.032973 6.545547 8.189630 6.060448 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967146 4.812274 0.000000 39 H 3.088259 4.639601 2.414616 0.000000 40 H 5.006969 6.211924 6.009302 4.953638 0.000000 41 H 4.482104 6.253531 4.750743 2.505180 4.301123 42 H 6.199991 7.013027 4.499796 5.238035 4.202702 43 H 6.851048 5.680557 6.555341 8.257188 9.353662 44 H 7.085272 8.241549 3.659538 4.497723 6.696803 45 H 7.965805 6.713158 7.401405 9.220222 11.194738 46 H 5.503894 4.985193 4.189001 5.838862 9.392125 47 H 9.694728 8.521468 8.734566 10.631923 13.275203 48 H 7.813173 7.251857 6.267113 7.895868 11.816534 41 42 43 44 45 41 H 0.000000 42 H 6.004674 0.000000 43 H 10.426295 7.552259 0.000000 44 H 5.443138 4.163524 9.270768 0.000000 45 H 11.588484 9.306316 2.292294 10.231328 0.000000 46 H 8.328666 7.862589 4.770600 7.345036 4.296471 47 H 13.103778 11.199258 4.726745 11.402730 2.462758 48 H 10.348084 10.056225 6.330212 8.922990 4.961923 46 47 48 46 H 0.000000 47 H 4.961860 0.000000 48 H 2.488959 4.303709 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864525 0.0631476 0.0603768 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4939504136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4396021762 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000007 -0.000002 -0.000005 Rot= 1.000000 -0.000003 -0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3369 3155. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001067 -0.000000581 -0.000002898 2 9 -0.000000455 -0.000000187 -0.000000214 3 9 -0.000002303 0.000000595 0.000000496 4 8 -0.000000150 0.000000266 -0.000001511 5 7 -0.000000540 -0.000000982 0.000002506 6 7 0.000000674 0.000000315 0.000001704 7 7 0.000002791 0.000001935 0.000000624 8 7 0.000001224 -0.000001124 -0.000000693 9 7 -0.000002180 -0.000001194 -0.000000023 10 6 -0.000001331 -0.000002887 0.000004431 11 6 0.000000489 0.000003835 -0.000003696 12 6 0.000000303 -0.000000334 -0.000000943 13 6 0.000000200 0.000001728 -0.000004439 14 6 -0.000000789 -0.000001708 -0.000000772 15 6 0.000000893 -0.000000827 0.000003243 16 6 -0.000000613 -0.000000619 0.000004088 17 6 0.000001234 0.000001012 0.000001393 18 6 -0.000002355 -0.000000250 -0.000001684 19 6 -0.000000750 0.000000424 0.000000186 20 6 -0.000003558 0.000000291 0.000000992 21 6 0.000003040 -0.000001422 0.000001680 22 6 0.000001630 -0.000001854 -0.000000087 23 6 0.000004513 0.000001715 -0.000000196 24 6 0.000000665 -0.000000613 -0.000000960 25 6 -0.000002470 0.000000511 0.000001915 26 6 0.000002267 0.000000602 -0.000001707 27 6 -0.000000446 0.000000053 -0.000002415 28 6 -0.000003275 -0.000001897 0.000000225 29 6 0.000000442 -0.000000899 0.000001330 30 6 0.000000251 -0.000000008 -0.000002085 31 6 0.000001934 0.000001234 -0.000002095 32 1 0.000000072 -0.000000759 0.000000870 33 1 -0.000000297 0.000000289 -0.000000268 34 1 -0.000000483 -0.000000930 0.000000181 35 1 -0.000000068 0.000000918 -0.000000394 36 1 -0.000000229 0.000000502 -0.000000277 37 1 -0.000000501 0.000000375 -0.000001155 38 1 0.000000055 0.000000863 0.000000621 39 1 0.000000225 0.000000852 0.000000796 40 1 0.000000468 0.000000059 0.000001002 41 1 -0.000000297 0.000001274 0.000000647 42 1 -0.000000305 0.000001117 0.000001606 43 1 0.000000766 -0.000001086 -0.000000801 44 1 -0.000000095 0.000000724 0.000001575 45 1 0.000000409 -0.000001061 -0.000000357 46 1 0.000000072 0.000000236 -0.000000612 47 1 0.000000662 -0.000000983 -0.000000560 48 1 -0.000000722 0.000000478 -0.000001269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004513 RMS 0.000001495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002467 RMS 0.000000670 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.38D-09 DEPred=-1.20D-09 R= 1.15D+00 Trust test= 1.15D+00 RLast= 4.50D-04 DXMaxT set to 1.94D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00261 0.00339 0.00373 0.00535 0.00724 Eigenvalues --- 0.00950 0.01009 0.01327 0.01508 0.01706 Eigenvalues --- 0.01760 0.01823 0.01871 0.01993 0.02047 Eigenvalues --- 0.02060 0.02122 0.02130 0.02165 0.02167 Eigenvalues --- 0.02171 0.02179 0.02197 0.02201 0.02203 Eigenvalues --- 0.02223 0.02237 0.02243 0.02252 0.02264 Eigenvalues --- 0.02429 0.02501 0.02519 0.02555 0.02788 Eigenvalues --- 0.03986 0.04417 0.04899 0.05181 0.05618 Eigenvalues --- 0.05650 0.05700 0.05889 0.06430 0.06579 Eigenvalues --- 0.07205 0.07925 0.08330 0.09216 0.12641 Eigenvalues --- 0.14683 0.15788 0.15953 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16025 0.16089 0.16178 0.16458 0.17001 Eigenvalues --- 0.17209 0.19199 0.20395 0.21988 0.22369 Eigenvalues --- 0.22708 0.23290 0.23459 0.23947 0.24085 Eigenvalues --- 0.24560 0.24757 0.24838 0.24927 0.25006 Eigenvalues --- 0.25167 0.25298 0.25850 0.25903 0.27575 Eigenvalues --- 0.27732 0.29171 0.29364 0.30146 0.31673 Eigenvalues --- 0.32377 0.33124 0.34109 0.34277 0.34451 Eigenvalues --- 0.34484 0.34580 0.34728 0.34859 0.35329 Eigenvalues --- 0.35340 0.35360 0.35418 0.35457 0.35490 Eigenvalues --- 0.35558 0.35890 0.35906 0.36089 0.36173 Eigenvalues --- 0.36924 0.41170 0.41546 0.42021 0.42553 Eigenvalues --- 0.42864 0.43963 0.44939 0.45407 0.46117 Eigenvalues --- 0.46489 0.47026 0.47366 0.47529 0.47738 Eigenvalues --- 0.48010 0.48575 0.49639 0.49928 0.52079 Eigenvalues --- 0.53114 0.53630 0.55425 0.56162 0.60982 Eigenvalues --- 0.62600 0.65021 1.26094 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.23872334D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61497348D-03 Quartic linear search produced a step of 0.12747. Iteration 1 RMS(Cart)= 0.00009428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30867 -0.00000 0.00000 -0.00000 -0.00000 3.30867 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 -0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 -0.00000 -0.00000 -0.00000 2.53601 R10 2.44920 -0.00000 -0.00000 -0.00000 -0.00001 2.44919 R11 2.59868 -0.00000 0.00000 -0.00000 -0.00000 2.59868 R12 2.50167 0.00000 -0.00000 0.00000 0.00000 2.50167 R13 2.49882 0.00000 -0.00000 0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 -0.00000 -0.00000 -0.00000 2.19793 R16 2.94200 -0.00000 0.00000 -0.00000 -0.00000 2.94200 R17 2.92831 -0.00000 -0.00000 -0.00001 -0.00001 2.92830 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89451 R19 2.89059 0.00000 0.00000 0.00000 0.00000 2.89059 R20 2.83879 0.00000 -0.00000 0.00000 -0.00000 2.83879 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63582 0.00000 -0.00000 0.00000 0.00000 2.63582 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 0.00000 -0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 0.00000 0.00000 2.61835 R30 2.62986 0.00000 -0.00000 0.00000 0.00000 2.62986 R31 2.04930 0.00000 -0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 -0.00000 0.00000 0.00000 2.59494 R33 2.77374 0.00000 -0.00000 0.00000 0.00000 2.77374 R34 2.62468 0.00000 -0.00000 -0.00000 -0.00000 2.62467 R35 2.04807 0.00000 -0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 -0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04293 R40 2.65105 0.00000 -0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R43 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R46 2.05024 -0.00000 0.00000 0.00000 0.00000 2.05024 R47 2.65094 0.00000 -0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 -0.00000 -0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86159 -0.00000 0.00000 0.00001 0.00001 1.86160 A3 2.09053 0.00000 -0.00000 -0.00000 -0.00001 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26843 -0.00000 0.00000 0.00000 0.00000 2.26843 A6 1.95711 0.00000 0.00000 0.00000 0.00001 1.95711 A7 1.78977 -0.00000 -0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00001 1.90027 A11 1.93695 -0.00000 0.00000 -0.00001 -0.00001 1.93694 A12 1.92265 0.00000 -0.00000 -0.00000 -0.00000 1.92265 A13 1.90711 0.00000 0.00000 0.00001 0.00001 1.90712 A14 1.91769 -0.00000 -0.00000 -0.00001 -0.00001 1.91768 A15 1.93929 -0.00000 -0.00000 -0.00000 -0.00000 1.93928 A16 1.94441 0.00000 -0.00000 0.00000 0.00000 1.94441 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91060 -0.00000 0.00000 -0.00000 -0.00000 1.91060 A20 1.88479 -0.00000 -0.00000 -0.00001 -0.00001 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A22 1.90278 -0.00000 -0.00000 -0.00001 -0.00001 1.90278 A23 1.88355 0.00000 -0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00001 0.00001 1.89602 A25 1.95501 -0.00000 -0.00000 -0.00001 -0.00001 1.95500 A26 1.90752 0.00000 0.00000 0.00001 0.00001 1.90752 A27 2.14437 -0.00000 -0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A29 2.03433 0.00000 -0.00000 0.00000 0.00000 2.03434 A30 1.91918 -0.00000 -0.00000 -0.00001 -0.00001 1.91917 A31 1.92875 -0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92374 0.00000 0.00000 0.00001 0.00001 1.92375 A33 1.89956 0.00000 -0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 -0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 -0.00000 -0.00000 -0.00000 1.98368 A37 2.12176 0.00000 -0.00000 0.00000 0.00000 2.12176 A38 2.17762 -0.00000 0.00000 0.00000 0.00000 2.17762 A39 2.08185 0.00000 -0.00000 0.00000 0.00000 2.08186 A40 2.04550 -0.00000 -0.00000 -0.00000 -0.00000 2.04550 A41 2.15580 -0.00000 0.00000 -0.00000 -0.00000 2.15580 A42 2.13190 -0.00000 -0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 -0.00000 -0.00000 -0.00000 2.05467 A44 2.09659 0.00000 0.00000 0.00000 0.00001 2.09659 A45 2.00157 -0.00000 -0.00000 -0.00000 -0.00000 2.00157 A46 2.07270 -0.00000 -0.00000 -0.00000 -0.00000 2.07270 A47 2.20880 0.00000 0.00000 0.00001 0.00001 2.20881 A48 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 A49 2.11216 -0.00000 -0.00000 -0.00001 -0.00001 2.11215 A50 2.12184 0.00000 0.00000 0.00001 0.00001 2.12185 A51 2.06749 -0.00000 -0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 -0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 -0.00000 -0.00000 -0.00000 1.92817 A55 2.14066 0.00000 0.00000 0.00001 0.00001 2.14067 A56 2.21434 -0.00000 -0.00000 -0.00001 -0.00001 2.21433 A57 1.92203 -0.00000 0.00000 -0.00000 0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25075 0.00000 -0.00000 -0.00000 -0.00000 2.25075 A60 2.06931 -0.00000 0.00000 -0.00000 -0.00000 2.06931 A61 2.08622 -0.00000 -0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12617 -0.00000 -0.00000 -0.00000 -0.00000 2.12617 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 -0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12207 A68 2.15565 -0.00000 -0.00000 -0.00000 -0.00000 2.15565 A69 2.10796 0.00000 -0.00000 0.00000 0.00000 2.10796 A70 2.09852 0.00000 0.00000 0.00000 0.00000 2.09852 A71 2.07662 -0.00000 -0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 0.00000 2.10711 A73 2.07156 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10451 -0.00000 -0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10315 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09080 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10282 -0.00000 -0.00000 -0.00000 -0.00000 2.10282 A80 2.08956 0.00000 -0.00000 0.00000 0.00000 2.08956 A81 2.09393 -0.00000 -0.00000 -0.00000 -0.00000 2.09393 A82 2.09329 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 A85 3.14089 0.00000 0.00001 -0.00001 0.00000 3.14089 D1 0.00527 -0.00000 0.00000 -0.00001 -0.00001 0.00526 D2 -3.12069 -0.00000 -0.00000 -0.00002 -0.00002 -3.12071 D3 -0.00482 0.00000 -0.00000 0.00001 0.00001 -0.00480 D4 3.12483 0.00000 0.00000 0.00001 0.00001 3.12484 D5 -2.84290 0.00000 0.00001 0.00006 0.00007 -2.84282 D6 -0.75883 0.00000 0.00001 0.00006 0.00007 -0.75875 D7 1.35405 -0.00000 0.00001 0.00005 0.00006 1.35411 D8 3.00370 -0.00000 0.00000 -0.00003 -0.00003 3.00367 D9 0.01505 -0.00000 0.00001 -0.00003 -0.00003 0.01502 D10 -1.01684 -0.00000 -0.00001 -0.00003 -0.00003 -1.01687 D11 1.05961 -0.00000 -0.00001 -0.00002 -0.00003 1.05958 D12 3.12966 0.00000 -0.00001 -0.00001 -0.00002 3.12964 D13 1.93629 -0.00000 -0.00001 -0.00002 -0.00003 1.93625 D14 -2.27045 -0.00000 -0.00001 -0.00002 -0.00003 -2.27048 D15 -0.20040 0.00000 -0.00001 -0.00001 -0.00002 -0.20042 D16 -0.02251 0.00000 -0.00001 0.00003 0.00003 -0.02248 D17 3.12510 0.00000 -0.00000 0.00001 0.00001 3.12511 D18 -2.99069 0.00000 -0.00000 0.00003 0.00003 -2.99066 D19 0.15692 0.00000 0.00000 0.00001 0.00001 0.15693 D20 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12127 0.00000 0.00000 0.00001 0.00001 3.12128 D22 0.00026 0.00000 -0.00000 0.00001 0.00001 0.00027 D23 -3.12613 0.00000 -0.00000 0.00000 -0.00000 -3.12613 D24 -0.00322 0.00000 -0.00000 0.00002 0.00002 -0.00320 D25 3.13082 0.00000 -0.00000 0.00001 0.00001 3.13083 D26 0.01894 -0.00000 0.00000 -0.00002 -0.00001 0.01893 D27 -3.12898 -0.00000 -0.00000 0.00000 0.00000 -3.12897 D28 -0.00968 0.00000 -0.00000 -0.00000 -0.00000 -0.00968 D29 3.13963 0.00000 -0.00000 0.00001 0.00001 3.13964 D30 -0.91615 0.00000 -0.00000 0.00002 0.00002 -0.91613 D31 1.23789 0.00000 -0.00000 0.00003 0.00003 1.23791 D32 -2.99485 0.00000 -0.00000 0.00002 0.00002 -2.99483 D33 -2.98590 0.00000 -0.00000 0.00002 0.00001 -2.98588 D34 -0.83186 0.00000 -0.00000 0.00002 0.00002 -0.83184 D35 1.21858 -0.00000 -0.00000 0.00002 0.00001 1.21859 D36 1.18897 -0.00000 -0.00000 0.00002 0.00002 1.18899 D37 -2.94018 0.00000 -0.00000 0.00003 0.00002 -2.94015 D38 -0.88974 -0.00000 -0.00000 0.00002 0.00002 -0.88972 D39 1.24372 -0.00000 -0.00000 -0.00002 -0.00002 1.24370 D40 -0.83687 0.00000 -0.00000 -0.00001 -0.00002 -0.83689 D41 -2.94566 -0.00000 -0.00000 -0.00002 -0.00003 -2.94569 D42 -2.98287 -0.00000 -0.00000 -0.00001 -0.00002 -2.98288 D43 1.21972 -0.00000 -0.00000 -0.00001 -0.00001 1.21971 D44 -0.88907 -0.00000 -0.00000 -0.00002 -0.00002 -0.88909 D45 -0.88090 0.00000 -0.00000 -0.00001 -0.00001 -0.88091 D46 -2.96150 0.00000 -0.00000 -0.00000 -0.00001 -2.96151 D47 1.21289 0.00000 -0.00000 -0.00001 -0.00002 1.21288 D48 -3.04496 0.00000 -0.00000 -0.00001 -0.00002 -3.04497 D49 0.08922 -0.00000 -0.00000 -0.00003 -0.00003 0.08919 D50 1.16896 0.00000 -0.00000 -0.00001 -0.00002 1.16894 D51 -1.98005 0.00000 -0.00001 -0.00003 -0.00003 -1.98008 D52 -0.94238 -0.00000 -0.00000 -0.00002 -0.00002 -0.94240 D53 2.19180 -0.00000 -0.00000 -0.00003 -0.00003 2.19176 D54 1.11655 0.00000 -0.00000 -0.00001 -0.00001 1.11655 D55 -0.98087 0.00000 -0.00000 -0.00000 -0.00000 -0.98087 D56 -3.07544 -0.00000 -0.00000 -0.00001 -0.00001 -3.07545 D57 -1.04855 -0.00000 -0.00000 -0.00001 -0.00001 -1.04856 D58 3.13722 -0.00000 -0.00000 -0.00001 -0.00001 3.13721 D59 1.04264 -0.00000 -0.00000 -0.00001 -0.00001 1.04263 D60 -3.12000 0.00000 -0.00000 -0.00000 -0.00001 -3.12001 D61 1.06576 0.00000 -0.00000 -0.00000 -0.00000 1.06576 D62 -1.02881 0.00000 -0.00000 -0.00000 -0.00001 -1.02882 D63 1.88645 0.00000 0.00001 0.00007 0.00009 1.88654 D64 -1.23771 0.00000 0.00001 0.00006 0.00007 -1.23764 D65 -2.23459 0.00000 0.00001 0.00007 0.00009 -2.23450 D66 0.92443 0.00000 0.00001 0.00006 0.00008 0.92450 D67 -0.14744 0.00000 0.00002 0.00007 0.00009 -0.14735 D68 3.01158 0.00000 0.00001 0.00006 0.00007 3.01165 D69 -0.00363 -0.00000 0.00000 -0.00001 -0.00001 -0.00364 D70 3.12961 -0.00000 -0.00000 -0.00001 -0.00001 3.12960 D71 -3.13809 0.00000 0.00000 0.00001 0.00001 -3.13808 D72 -0.00485 0.00000 0.00000 0.00001 0.00001 -0.00484 D73 -3.13205 0.00000 0.00000 0.00001 0.00001 -3.13204 D74 0.01662 0.00000 -0.00000 0.00001 0.00001 0.01662 D75 0.00258 -0.00000 -0.00000 -0.00000 -0.00001 0.00257 D76 -3.13194 -0.00000 -0.00000 -0.00001 -0.00001 -3.13195 D77 3.13660 -0.00000 -0.00000 -0.00000 -0.00001 3.13659 D78 -0.00231 -0.00000 -0.00000 -0.00000 -0.00001 -0.00232 D79 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13571 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00001 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00370 -0.00000 0.00000 -0.00002 -0.00002 0.00368 D86 -3.12472 -0.00000 -0.00000 -0.00001 -0.00001 -3.12473 D87 3.12871 -0.00000 0.00000 -0.00000 -0.00000 3.12870 D88 0.00029 0.00000 -0.00000 -0.00000 -0.00000 0.00029 D89 -2.95784 -0.00000 -0.00001 -0.00012 -0.00013 -2.95797 D90 0.18660 -0.00000 -0.00001 -0.00012 -0.00012 0.18648 D91 0.20094 -0.00000 -0.00001 -0.00014 -0.00014 0.20080 D92 -2.93780 -0.00000 -0.00001 -0.00013 -0.00014 -2.93794 D93 -3.14132 0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 0.00000 -0.00000 -0.00000 -0.00000 0.00086 D95 -0.00243 0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 -0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 -0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12971 0.00000 0.00000 -0.00000 -0.00000 -3.12971 D102 0.02620 -0.00000 0.00000 -0.00001 -0.00001 0.02619 D103 0.00904 -0.00000 -0.00000 -0.00001 -0.00001 0.00903 D104 -3.11824 -0.00000 -0.00000 -0.00001 -0.00002 -3.11826 D105 3.13127 -0.00000 -0.00000 0.00000 -0.00000 3.13127 D106 -0.00708 -0.00000 -0.00000 0.00000 0.00000 -0.00708 D107 -0.00755 0.00000 0.00000 0.00000 0.00001 -0.00755 D108 3.13728 0.00000 0.00000 0.00001 0.00001 3.13729 D109 -0.00435 0.00000 0.00000 0.00000 0.00001 -0.00435 D110 -3.13919 -0.00000 -0.00000 -0.00000 -0.00000 -3.13919 D111 3.12311 0.00000 0.00000 0.00001 0.00001 3.12312 D112 -0.01173 0.00000 0.00000 0.00001 0.00001 -0.01173 D113 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13970 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D117 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 -0.00000 -0.00000 -0.00001 -3.14056 D119 3.13295 0.00000 0.00000 0.00001 0.00001 3.13296 D120 -0.00566 -0.00000 0.00000 0.00000 0.00000 -0.00566 D121 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000461 0.000006 NO RMS Displacement 0.000094 0.000004 NO Predicted change in Energy=-5.479561D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748101 -1.666214 2.622520 2 9 0 -3.555405 -0.966392 1.769304 3 9 0 -6.962333 -0.892205 -1.447342 4 8 0 -0.771072 0.250092 -1.225944 5 7 0 -2.107322 1.983599 0.748177 6 7 0 1.548482 -1.080838 0.259658 7 7 0 -1.831421 2.689210 -0.369718 8 7 0 -3.692608 3.487844 0.625253 9 7 0 8.589040 0.983209 -1.724612 10 6 0 -1.492588 -0.226755 -0.115885 11 6 0 -0.878224 -1.597552 0.293040 12 6 0 -1.353559 0.788768 1.046274 13 6 0 -2.971509 -0.419566 -0.464816 14 6 0 -0.803508 -2.546918 -0.904002 15 6 0 0.481443 -1.427236 0.908654 16 6 0 -3.932302 -0.775435 0.481626 17 6 0 -3.422681 -0.233034 -1.772417 18 6 0 2.645163 -0.977979 1.082931 19 6 0 -5.275449 -0.939970 0.183827 20 6 0 -4.760319 -0.388511 -2.123529 21 6 0 -3.225104 2.461938 1.316254 22 6 0 2.398280 -1.257475 2.404504 23 6 0 -5.667545 -0.739353 -1.133408 24 6 0 3.930260 -0.573909 0.500096 25 6 0 -2.810302 3.580055 -0.396407 26 6 0 5.129202 -0.656094 1.223867 27 6 0 3.962926 -0.088509 -0.815937 28 6 0 6.328631 -0.255462 0.656976 29 6 0 5.157615 0.313345 -1.393342 30 6 0 6.348418 0.233647 -0.657664 31 6 0 7.583553 0.646715 -1.246536 32 1 0 -1.543330 -2.020617 1.053562 33 1 0 -0.298635 1.051352 1.156135 34 1 0 -1.723772 0.385159 1.987481 35 1 0 -0.125595 -2.143535 -1.657473 36 1 0 -1.792208 -2.676890 -1.352095 37 1 0 -0.433313 -3.525592 -0.587576 38 1 0 -0.968638 1.203493 -1.299717 39 1 0 -2.689902 0.035114 -2.525512 40 1 0 -5.988762 -1.212197 0.953035 41 1 0 -5.102121 -0.241831 -3.142322 42 1 0 -3.647406 2.040689 2.217563 43 1 0 3.080198 -1.234366 3.243053 44 1 0 -2.879168 4.322363 -1.179302 45 1 0 5.130985 -1.048833 2.235951 46 1 0 3.033715 -0.030639 -1.372990 47 1 0 7.253879 -0.323063 1.220221 48 1 0 5.177806 0.691195 -2.410638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442735 0.000000 3 F 8.752923 4.686094 0.000000 4 O 4.559692 4.266598 6.299649 0.000000 5 N 4.998774 3.441234 6.054889 2.947501 0.000000 6 N 2.562498 5.323701 8.682361 3.059202 4.795240 7 N 5.880233 4.572850 6.349336 2.794058 1.350443 8 N 7.090366 4.600858 5.845647 4.737652 2.188835 9 N 9.348653 12.786553 15.666501 9.402012 11.023957 10 C 3.819895 2.890712 5.668661 1.407195 2.451564 11 C 2.841853 3.121701 6.367325 2.394281 3.813460 12 C 3.595618 2.907144 6.364129 2.406749 1.443828 13 C 4.992121 2.373024 4.137079 2.422743 2.827255 14 C 3.952151 4.149406 6.400345 2.815664 4.995519 15 C 1.750873 4.153220 7.826031 2.989771 4.285003 16 C 5.223322 1.355223 3.593834 3.736426 3.318715 17 C 6.226147 3.619284 3.615151 2.750104 3.605138 18 C 2.538276 6.238452 9.935472 4.302292 5.609734 19 C 6.538946 2.339442 2.347034 4.867558 4.347732 20 C 7.382425 4.115812 2.357923 4.138546 4.572963 21 C 5.876592 3.473874 5.731895 4.168610 1.341997 22 C 1.713968 5.994545 10.128732 5.049525 5.792100 23 C 7.491768 3.597001 1.341042 4.996300 4.861072 24 C 3.977933 7.602639 11.069887 5.075501 6.561615 25 C 7.021360 5.090743 6.192329 3.991897 2.086366 26 C 4.708569 8.707249 12.385327 6.452594 7.717612 27 C 4.964599 7.998716 10.972961 4.763769 6.602121 28 C 6.082425 9.971803 13.471574 7.362523 8.728517 29 C 6.284076 9.357178 12.179877 5.931387 7.755976 30 C 6.762590 10.267228 13.381600 7.142152 8.748614 31 C 8.187957 11.652201 14.628444 8.364059 9.983947 32 H 2.799623 2.381622 6.073996 3.308874 4.055255 33 H 3.260538 3.879925 7.413527 2.557247 2.075298 34 H 3.274380 2.286738 6.393136 3.354397 2.058639 35 H 4.394261 4.989195 6.953486 2.516408 5.171811 36 H 4.824127 3.972127 5.470316 3.102557 5.121581 37 H 3.893295 4.674596 7.092392 3.844136 5.910814 38 H 5.154256 4.562746 6.351230 0.976446 2.469623 39 H 6.420017 4.494168 4.502892 2.327445 3.853963 40 H 6.955475 2.578360 2.609990 5.840422 5.031963 41 H 8.335908 5.200133 2.599294 4.761562 5.390486 42 H 5.764165 3.041700 5.746490 4.830867 2.129369 43 H 2.451577 6.802572 11.089153 6.083406 6.594700 44 H 7.967057 6.092824 6.628409 4.585809 3.127418 45 H 4.443002 8.699306 12.642765 6.964639 7.987628 46 H 4.885001 7.359765 10.033384 3.817962 5.914961 47 H 6.789377 10.842324 14.475514 8.409047 9.652751 48 H 7.107204 9.822855 12.280801 6.081712 8.044968 6 7 8 9 10 6 N 0.000000 7 N 5.102266 0.000000 8 N 6.962438 2.256502 0.000000 9 N 7.600465 10.645759 12.752801 0.000000 10 C 3.180974 2.946538 4.380368 10.280624 0.000000 11 C 2.481332 4.441189 5.821716 10.018000 1.556839 12 C 3.540626 2.417657 3.596306 10.323318 1.549591 13 C 4.625198 3.312602 4.120205 11.713290 1.531711 14 C 3.005887 5.362751 6.863227 10.067530 2.545411 15 C 1.296056 4.891697 6.454535 8.858751 2.527376 16 C 5.493772 4.140320 4.272427 12.835276 2.571046 17 C 5.436962 3.610980 4.434705 12.073234 2.543501 18 C 1.375161 5.966428 7.766620 6.859900 4.372925 19 C 6.825806 5.033755 4.722900 14.126741 3.861159 20 C 6.779370 4.596375 4.870518 13.425578 3.838602 21 C 6.037779 2.199206 1.322318 12.288511 3.504527 22 C 2.313812 6.415840 7.923554 7.771472 4.749063 23 C 7.357193 5.201357 4.986227 14.372437 4.327630 24 C 2.446968 6.678435 8.638381 5.392418 5.468750 25 C 6.415086 1.323829 1.353054 11.766594 4.038176 26 C 3.732514 7.885483 9.764983 4.832320 6.769591 27 C 2.823324 6.441218 8.571729 4.834791 5.501983 28 C 4.867127 8.735653 10.697597 3.509375 7.859363 29 C 4.207374 7.452461 9.616581 3.511856 6.793291 30 C 5.060507 8.545318 10.632867 2.592414 7.873173 31 C 6.455628 9.673796 11.778260 1.163095 9.187907 32 H 3.327577 4.928609 5.928405 10.927312 2.141990 33 H 2.960025 2.712976 4.211577 9.343132 2.162664 34 H 3.980221 3.297973 3.919010 10.976857 2.202733 35 H 2.758125 5.284277 7.046053 9.258828 2.814109 36 H 4.037987 5.455422 6.747249 11.013873 2.760643 37 H 3.259162 6.373847 7.828297 10.150122 3.496696 38 H 3.739747 1.953624 4.042745 9.569654 1.929142 39 H 5.192920 3.525430 4.780594 11.347020 2.703412 40 H 7.570209 5.852703 5.241198 14.983388 4.725386 41 H 7.517174 5.193824 5.485601 13.818774 4.710443 42 H 6.369817 3.226825 2.152151 12.899210 3.902502 43 H 3.357138 7.250556 8.661585 7.742265 5.762649 44 H 7.132270 2.102472 2.148144 11.956886 4.873185 45 H 4.091587 8.320912 10.051447 5.636790 7.076628 46 H 2.444253 5.663363 7.849593 5.658018 4.701721 47 H 5.835106 9.702802 11.606144 3.487268 8.848454 48 H 4.841753 7.568797 9.783768 3.491765 7.113555 11 12 13 14 15 11 C 0.000000 12 C 2.547122 0.000000 13 C 2.518698 2.522147 0.000000 14 C 1.529636 3.902940 3.068997 0.000000 15 C 1.502226 2.880424 3.850284 2.488073 0.000000 16 C 3.168412 3.068464 1.394818 3.853242 4.482001 17 C 3.549969 3.642851 1.395769 3.601149 4.884305 18 C 3.663612 4.371786 5.852721 4.278177 2.216729 19 C 4.447464 4.371907 2.449428 4.874824 5.822766 20 C 4.729931 4.799964 2.439700 4.669295 6.144033 21 C 4.799404 2.524890 3.396997 5.990184 5.387977 22 C 3.912724 4.484216 6.145707 4.781247 2.437345 23 C 5.070390 5.069186 2.796049 5.194110 6.515616 24 C 4.920593 5.483972 6.970602 5.317219 3.576231 25 C 5.569190 3.463338 4.003453 6.467200 6.132840 26 C 6.151581 6.644197 8.278231 6.580280 4.721831 27 C 5.190739 5.701093 6.951207 5.363807 4.109395 28 C 7.339783 7.762603 9.368988 7.652112 5.968752 29 C 6.551852 6.969444 8.214742 6.629898 5.495034 30 C 7.515416 7.907718 9.344780 7.677387 6.295497 31 C 8.888683 9.227628 10.637545 8.981058 7.706237 32 H 1.095328 2.815797 2.628408 2.157866 2.114901 33 H 2.845620 1.092650 3.454756 4.176914 2.610204 34 H 2.741756 1.088957 2.866739 4.219554 3.051493 35 H 2.160798 4.173314 3.534647 1.090872 2.732506 36 H 2.169517 4.237378 2.696947 1.093256 3.441236 37 H 2.165817 4.704256 4.013091 1.093148 2.734699 38 H 3.223492 2.413263 2.709774 3.774843 3.728320 39 H 3.727198 3.887346 2.128968 3.585340 4.897896 40 H 5.167368 5.049521 3.426716 5.667180 6.473929 41 H 5.610793 5.714734 3.426388 5.366710 6.999412 42 H 4.960742 2.863731 3.702006 6.235228 5.548615 43 H 4.950110 5.345757 7.143903 5.831298 3.498593 44 H 6.420044 4.446006 4.796344 7.181308 6.979338 45 H 6.339289 6.844079 8.563908 6.879082 4.850067 46 H 4.531461 5.076656 6.085947 4.612579 3.697360 47 H 8.283423 8.680692 10.363746 8.624346 6.868928 48 H 7.015963 7.390433 8.451707 6.966451 6.128725 16 17 18 19 20 16 C 0.000000 17 C 2.373736 0.000000 18 C 6.607997 6.747346 0.000000 19 C 1.385569 2.785569 7.971570 0.000000 20 C 2.760825 1.391664 8.091354 2.427624 0.000000 21 C 3.417209 4.103876 6.807900 4.130289 4.723776 22 C 6.633708 7.237384 1.373181 7.994894 8.514911 23 C 2.370803 2.388327 8.606405 1.388918 1.387980 24 C 7.865166 7.703652 1.467803 9.218412 9.079865 25 C 4.582589 4.099763 7.261281 5.181144 4.747108 26 C 9.092635 9.071460 2.508770 10.460355 10.444102 27 C 8.030577 7.448686 2.476561 9.331243 8.825803 28 C 10.275595 10.049404 3.777751 11.633877 11.433010 29 C 9.344920 8.606028 3.756576 10.625775 9.969513 30 C 10.392758 9.845549 4.267529 11.713230 11.222293 31 C 11.731324 11.053854 5.696819 13.035238 12.418212 32 H 2.754047 3.835827 4.316414 3.981576 4.806942 33 H 4.122578 4.470539 3.576240 5.447883 5.721540 34 H 2.914135 4.171964 4.665184 4.198041 5.169099 35 H 4.575856 3.812349 4.067608 5.599996 4.977749 36 H 3.399715 2.967751 5.339092 4.184365 3.826417 37 H 4.577060 4.602294 4.331043 5.543175 5.560882 38 H 3.984048 2.882599 4.847204 5.034278 4.194042 39 H 3.353121 1.084445 6.519979 3.869930 2.151203 40 H 2.154534 3.869318 8.638077 1.083792 3.413617 41 H 3.845284 2.167311 8.855228 3.403043 1.084566 42 H 3.320421 4.597853 7.070796 3.958654 5.097516 43 H 7.550580 8.273152 2.218360 8.902943 9.538836 44 H 5.464002 4.625887 7.983080 5.940744 5.159713 45 H 9.235560 9.481442 2.741129 10.607400 10.829542 46 H 7.247048 6.471905 2.660822 8.502515 7.838261 47 H 11.219662 11.088414 4.657041 12.587246 12.471002 48 H 9.670070 8.673517 4.626602 10.893231 10.000726 21 22 23 24 25 21 C 0.000000 22 C 6.829405 0.000000 23 C 4.713240 8.822857 0.000000 24 C 7.815479 2.537912 9.737226 0.000000 25 C 2.086973 7.640426 5.231090 7.968331 0.000000 26 C 8.917684 3.035375 11.051399 1.402876 9.143629 27 C 7.919520 3.766410 9.657658 1.403076 7.714336 28 C 9.954535 4.416508 12.138692 2.424500 9.966990 29 C 9.067985 4.950257 10.879331 2.424609 8.669082 30 C 10.025665 5.215737 12.064676 2.800007 9.754426 31 C 11.255665 6.621412 13.323872 4.229326 10.833255 32 H 4.794859 4.236003 4.840828 5.688539 5.922428 33 H 3.252632 3.763304 6.105229 4.577708 3.887569 34 H 2.649067 4.456844 5.153428 5.924542 4.131686 35 H 6.297650 4.863611 5.741043 4.854770 6.446505 36 H 5.964967 5.804047 4.338215 6.371796 6.410867 37 H 6.875259 4.702639 5.954682 5.379240 7.495121 38 H 3.676769 5.577970 5.087439 5.513410 3.139386 39 H 4.575487 7.201766 3.376997 7.304228 4.136930 40 H 4.611833 8.511832 2.163332 9.949852 5.906715 41 H 5.541882 9.383753 2.145453 9.744813 5.234433 42 H 1.080808 6.889350 4.799855 8.197977 3.146940 43 H 7.558575 1.081069 9.793950 2.946629 8.433404 44 H 3.131877 8.475241 5.779111 8.553489 1.081059 45 H 9.110191 2.745837 11.316210 2.163443 9.561378 46 H 7.253812 4.022234 8.733361 2.146482 6.938541 47 H 10.843180 5.084535 13.140627 3.409978 10.914923 48 H 9.361312 5.891407 11.013602 3.410166 8.729977 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385821 2.791757 0.000000 29 C 2.791128 1.386422 2.428708 0.000000 30 C 2.412112 2.412344 1.402818 1.401993 0.000000 31 C 3.718069 3.719531 2.451961 2.453133 1.429319 32 H 6.812754 6.127554 8.077179 7.505823 8.383894 33 H 5.690463 4.832107 6.773298 6.067549 6.938430 34 H 6.973561 6.357833 8.186685 7.667373 8.495880 35 H 6.174747 4.652668 7.111858 5.832524 6.968749 36 H 7.656704 6.333147 8.709059 7.565927 8.673134 37 H 6.515897 5.585033 7.613576 6.829727 7.754267 38 H 6.856398 5.120902 7.694630 6.191293 7.408923 39 H 8.699080 6.870084 9.567998 7.933647 9.231440 40 H 11.135157 10.169957 12.358040 11.492366 12.525606 41 H 11.131719 9.360056 12.045618 10.422540 11.726655 42 H 9.235199 8.464795 10.355145 9.672163 10.556932 43 H 2.934268 4.309014 4.265953 5.311048 5.296406 44 H 9.731097 8.148748 10.445667 8.983760 10.106337 45 H 1.085616 3.405966 2.134703 3.876597 3.391151 46 H 3.394985 1.084938 3.876568 2.151672 3.401293 47 H 2.150622 3.877026 1.085311 3.410285 2.157832 48 H 3.876490 2.151033 3.410398 1.085389 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782898 0.000000 33 H 8.250178 3.316140 0.000000 34 H 9.856651 2.586991 1.779316 0.000000 35 H 8.208857 3.061828 4.260709 4.715311 0.000000 36 H 9.947984 2.505957 4.735163 4.531401 1.776323 37 H 9.061595 2.488056 4.899702 4.856971 1.774669 38 H 8.570461 4.032750 2.550149 3.470672 3.470059 39 H 10.370810 4.283739 4.506153 4.628503 3.475007 40 H 13.874487 4.519459 6.127189 4.670307 6.485281 41 H 12.857287 5.782258 6.574384 6.174240 5.530557 42 H 11.835437 4.719771 3.649614 2.548349 6.702745 43 H 6.631371 5.175817 4.582167 5.222782 5.926117 44 H 11.089790 6.855913 4.776288 5.183149 7.044052 45 H 4.584505 6.847546 5.920942 7.007550 6.632402 46 H 4.601720 5.549550 4.321080 5.839463 3.811365 47 H 2.670963 8.961047 7.676822 9.038168 8.127231 48 H 2.672963 8.032949 6.545455 8.189559 6.060447 36 37 38 39 40 36 H 0.000000 37 H 1.775213 0.000000 38 H 3.967163 4.812271 0.000000 39 H 3.088321 4.639657 2.414628 0.000000 40 H 5.006996 6.211947 6.009334 4.953640 0.000000 41 H 4.482181 6.253605 4.750772 2.505185 4.301127 42 H 6.199981 7.013036 4.499773 5.237929 4.202648 43 H 6.851030 5.680510 6.555379 8.257238 9.353647 44 H 7.085258 8.241526 3.659506 4.497623 6.696850 45 H 7.965880 6.713274 7.401305 9.220235 11.194701 46 H 5.503872 4.985163 4.188947 5.838871 9.392101 47 H 9.694793 8.521575 8.734429 10.631914 13.275145 48 H 7.813169 7.251862 6.267006 7.895851 11.816490 41 42 43 44 45 41 H 0.000000 42 H 6.004536 0.000000 43 H 10.426336 7.552368 0.000000 44 H 5.443054 4.163522 9.270842 0.000000 45 H 11.588508 9.306214 2.292248 10.231142 0.000000 46 H 8.328683 7.862559 4.770636 7.344953 4.296477 47 H 13.103782 11.199108 4.726726 11.402471 2.462749 48 H 10.348081 10.056129 6.330242 8.922803 4.961923 46 47 48 46 H 0.000000 47 H 4.961859 0.000000 48 H 2.488953 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864509 0.0631487 0.0603770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4970584727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4427102454 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000002 -0.000004 0.000003 Rot= 1.000000 -0.000005 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2417. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2808 2462. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000441 -0.000000944 -0.000002583 2 9 -0.000000326 -0.000000191 -0.000000770 3 9 -0.000000820 0.000000775 0.000001016 4 8 0.000001592 0.000000043 -0.000000648 5 7 0.000002526 0.000001671 0.000003206 6 7 0.000002065 0.000001046 -0.000000887 7 7 -0.000000096 -0.000000008 -0.000000574 8 7 0.000000496 0.000000158 0.000000572 9 7 0.000000352 -0.000000290 -0.000001414 10 6 -0.000000222 -0.000002669 0.000002187 11 6 -0.000001421 0.000002722 -0.000002253 12 6 0.000000378 0.000000159 0.000001095 13 6 -0.000000037 0.000000968 -0.000003315 14 6 0.000000070 -0.000000668 -0.000001066 15 6 -0.000000174 -0.000001526 0.000003589 16 6 -0.000001701 -0.000000839 0.000002993 17 6 0.000000524 0.000000739 0.000001456 18 6 -0.000002210 -0.000001165 -0.000002431 19 6 0.000001266 0.000000396 0.000001759 20 6 -0.000002058 0.000000610 0.000001399 21 6 -0.000000030 -0.000002492 0.000000272 22 6 0.000001294 -0.000000628 0.000000413 23 6 0.000001237 0.000001295 -0.000001538 24 6 0.000000187 -0.000000231 -0.000000881 25 6 -0.000001054 0.000001679 0.000002622 26 6 0.000001016 -0.000000402 -0.000000510 27 6 -0.000000844 -0.000000309 -0.000001655 28 6 -0.000000286 -0.000001157 0.000000095 29 6 0.000000326 -0.000000170 0.000000238 30 6 0.000000788 0.000000021 -0.000002287 31 6 -0.000001421 -0.000000208 0.000000120 32 1 0.000000182 -0.000000272 -0.000000338 33 1 -0.000000041 -0.000000573 0.000000068 34 1 0.000000306 -0.000000484 0.000000212 35 1 -0.000000268 0.000000590 -0.000000480 36 1 -0.000000260 0.000000816 -0.000000053 37 1 -0.000000529 0.000000481 -0.000000546 38 1 -0.000000768 0.000000402 0.000000587 39 1 -0.000000155 0.000000616 0.000000668 40 1 -0.000000193 0.000000125 0.000000474 41 1 -0.000000460 0.000001198 0.000000670 42 1 0.000000478 0.000000702 0.000001222 43 1 0.000000221 -0.000001154 -0.000000737 44 1 0.000000392 0.000000537 0.000001397 45 1 0.000000236 -0.000000781 -0.000001352 46 1 0.000000034 0.000000070 -0.000000073 47 1 0.000000324 -0.000000866 -0.000001226 48 1 -0.000000474 0.000000207 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003589 RMS 0.000001173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002232 RMS 0.000000481 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -7.15D-10 DEPred=-5.48D-10 R= 1.31D+00 Trust test= 1.31D+00 RLast= 3.90D-04 DXMaxT set to 1.94D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00231 0.00311 0.00371 0.00525 0.00716 Eigenvalues --- 0.00943 0.01002 0.01327 0.01507 0.01664 Eigenvalues --- 0.01730 0.01834 0.01890 0.02007 0.02049 Eigenvalues --- 0.02060 0.02122 0.02130 0.02165 0.02168 Eigenvalues --- 0.02171 0.02181 0.02197 0.02201 0.02202 Eigenvalues --- 0.02223 0.02243 0.02246 0.02252 0.02265 Eigenvalues --- 0.02429 0.02506 0.02510 0.02613 0.02795 Eigenvalues --- 0.03981 0.04769 0.04928 0.05174 0.05619 Eigenvalues --- 0.05665 0.05702 0.05876 0.06353 0.06561 Eigenvalues --- 0.07211 0.07923 0.08344 0.09220 0.12675 Eigenvalues --- 0.14712 0.15567 0.15901 0.15989 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16020 0.16084 0.16212 0.16628 0.17039 Eigenvalues --- 0.17501 0.19208 0.20419 0.21973 0.22355 Eigenvalues --- 0.22658 0.22959 0.23477 0.23853 0.24054 Eigenvalues --- 0.24409 0.24747 0.24767 0.24962 0.25015 Eigenvalues --- 0.25139 0.25178 0.25862 0.26094 0.27624 Eigenvalues --- 0.27911 0.28899 0.29412 0.30251 0.31999 Eigenvalues --- 0.32440 0.32989 0.34249 0.34404 0.34451 Eigenvalues --- 0.34522 0.34570 0.34754 0.34866 0.35337 Eigenvalues --- 0.35346 0.35377 0.35451 0.35484 0.35536 Eigenvalues --- 0.35593 0.35891 0.35950 0.36043 0.36388 Eigenvalues --- 0.37006 0.41308 0.41555 0.42411 0.42548 Eigenvalues --- 0.42936 0.44310 0.44898 0.45338 0.45995 Eigenvalues --- 0.46461 0.46885 0.47383 0.47444 0.47920 Eigenvalues --- 0.48137 0.48679 0.49244 0.50103 0.52055 Eigenvalues --- 0.52954 0.53681 0.55390 0.56176 0.61242 Eigenvalues --- 0.62724 0.66277 1.26810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.98092629D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31351390D-03 Quartic linear search produced a step of 0.06339. Iteration 1 RMS(Cart)= 0.00003567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30867 -0.00000 -0.00000 -0.00001 -0.00001 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65921 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 -0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 -0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 0.00000 -0.00000 0.00000 0.00000 2.44919 R11 2.59868 -0.00000 -0.00000 -0.00000 -0.00000 2.59867 R12 2.50167 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 0.00000 -0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 -0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 -0.00000 -0.00000 -0.00000 2.19793 R16 2.94200 -0.00000 -0.00000 -0.00001 -0.00001 2.94199 R17 2.92830 0.00000 -0.00000 0.00000 0.00000 2.92830 R18 2.89451 0.00000 -0.00000 0.00000 0.00000 2.89452 R19 2.89059 -0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83879 0.00000 -0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 -0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63582 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 -0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R29 2.61835 -0.00000 0.00000 -0.00000 -0.00000 2.61835 R30 2.62986 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77374 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62467 0.00000 -0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 -0.00000 0.00000 0.00000 2.04807 R36 2.62290 -0.00000 -0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 -0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 -0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 -0.00000 0.00000 0.00000 2.61996 R46 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 -0.00000 -0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 -0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 -0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26843 -0.00000 0.00000 -0.00000 -0.00000 2.26843 A6 1.95711 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 0.00000 -0.00000 0.00000 0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78945 A9 1.87888 -0.00000 0.00000 -0.00001 -0.00001 1.87887 A10 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 -0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 -0.00000 0.00000 0.00000 1.92265 A13 1.90712 -0.00000 0.00000 0.00000 0.00001 1.90713 A14 1.91768 0.00000 -0.00000 0.00000 0.00000 1.91768 A15 1.93928 0.00000 -0.00000 0.00000 0.00000 1.93929 A16 1.94441 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A19 1.91060 -0.00000 -0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 -0.00000 -0.00000 -0.00000 1.88478 A21 1.91840 0.00000 -0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 -0.00000 0.00000 -0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A24 1.89602 -0.00000 0.00000 -0.00000 0.00000 1.89602 A25 1.95500 -0.00000 -0.00000 -0.00001 -0.00001 1.95499 A26 1.90752 0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 -0.00000 -0.00000 -0.00000 2.14436 A28 2.10446 0.00000 -0.00000 0.00000 0.00000 2.10446 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 -0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 0.00000 1.92375 A33 1.89956 0.00000 -0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 -0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 -0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 -0.00000 0.00000 0.00000 1.98368 A37 2.12176 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17762 -0.00000 0.00000 -0.00000 -0.00000 2.17762 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04550 -0.00000 -0.00000 -0.00000 -0.00000 2.04550 A41 2.15580 -0.00000 -0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 -0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 -0.00000 -0.00000 -0.00000 2.05467 A44 2.09659 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00157 0.00000 -0.00000 -0.00000 -0.00000 2.00157 A46 2.07270 -0.00000 -0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 -0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 0.00000 -0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 -0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 -0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 -0.00000 -0.00000 -0.00000 1.92817 A55 2.14067 0.00000 0.00000 0.00001 0.00001 2.14068 A56 2.21433 -0.00000 -0.00000 -0.00001 -0.00001 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25075 0.00000 -0.00000 0.00000 0.00000 2.25075 A60 2.06931 -0.00000 -0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 -0.00000 0.00000 0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12617 0.00000 -0.00000 0.00000 0.00000 2.12617 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 -0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 -0.00000 -0.00000 -0.00000 2.00544 A67 2.12207 -0.00000 0.00000 0.00000 0.00000 2.12207 A68 2.15565 0.00000 -0.00000 0.00000 0.00000 2.15565 A69 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09852 -0.00000 0.00000 0.00000 0.00000 2.09852 A71 2.07661 -0.00000 -0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 -0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 0.00000 -0.00000 0.00000 0.00000 2.10450 A75 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 -0.00000 0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10282 -0.00000 -0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09393 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 0.00000 -0.00000 0.00000 0.00000 3.14069 A85 3.14089 0.00000 0.00000 0.00001 0.00001 3.14090 D1 0.00526 0.00000 -0.00000 0.00001 0.00001 0.00527 D2 -3.12071 0.00000 -0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00001 -0.00001 -0.00481 D4 3.12484 -0.00000 0.00000 0.00000 0.00000 3.12485 D5 -2.84282 -0.00000 0.00000 -0.00000 0.00000 -2.84282 D6 -0.75875 -0.00000 0.00000 -0.00001 -0.00000 -0.75876 D7 1.35411 -0.00000 0.00000 -0.00001 -0.00000 1.35411 D8 3.00367 -0.00000 -0.00000 -0.00001 -0.00001 3.00366 D9 0.01502 0.00000 -0.00000 0.00002 0.00002 0.01504 D10 -1.01687 0.00000 -0.00000 0.00001 0.00001 -1.01687 D11 1.05958 0.00000 -0.00000 0.00001 0.00001 1.05959 D12 3.12964 0.00000 -0.00000 0.00001 0.00001 3.12965 D13 1.93625 -0.00000 -0.00000 -0.00002 -0.00002 1.93623 D14 -2.27048 -0.00000 -0.00000 -0.00002 -0.00002 -2.27050 D15 -0.20042 -0.00000 -0.00000 -0.00002 -0.00002 -0.20044 D16 -0.02248 -0.00000 0.00000 -0.00001 -0.00001 -0.02249 D17 3.12511 0.00000 0.00000 0.00000 0.00000 3.12511 D18 -2.99066 0.00000 0.00000 0.00001 0.00002 -2.99064 D19 0.15693 0.00000 0.00000 0.00003 0.00003 0.15696 D20 -0.00412 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D23 -3.12613 -0.00000 -0.00000 -0.00000 -0.00000 -3.12614 D24 -0.00320 -0.00000 0.00000 -0.00002 -0.00002 -0.00322 D25 3.13083 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01893 0.00000 -0.00000 0.00000 0.00000 0.01893 D27 -3.12897 -0.00000 0.00000 -0.00001 -0.00001 -3.12899 D28 -0.00968 0.00000 -0.00000 0.00001 0.00001 -0.00967 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91613 0.00000 0.00000 -0.00001 -0.00001 -0.91613 D31 1.23791 -0.00000 0.00000 -0.00001 -0.00000 1.23791 D32 -2.99483 -0.00000 0.00000 -0.00001 -0.00001 -2.99484 D33 -2.98588 0.00000 0.00000 -0.00000 -0.00000 -2.98588 D34 -0.83184 0.00000 0.00000 -0.00000 0.00000 -0.83184 D35 1.21859 0.00000 0.00000 -0.00000 -0.00000 1.21859 D36 1.18899 -0.00000 0.00000 -0.00001 -0.00001 1.18898 D37 -2.94015 -0.00000 0.00000 -0.00001 -0.00001 -2.94016 D38 -0.88972 -0.00000 0.00000 -0.00001 -0.00001 -0.88973 D39 1.24370 0.00000 -0.00000 -0.00000 -0.00000 1.24370 D40 -0.83689 0.00000 -0.00000 -0.00000 -0.00001 -0.83690 D41 -2.94569 0.00000 -0.00000 -0.00000 -0.00000 -2.94570 D42 -2.98288 -0.00000 -0.00000 -0.00001 -0.00001 -2.98289 D43 1.21971 -0.00000 -0.00000 -0.00001 -0.00001 1.21970 D44 -0.88909 -0.00000 -0.00000 -0.00001 -0.00001 -0.88911 D45 -0.88091 0.00000 -0.00000 -0.00000 -0.00000 -0.88092 D46 -2.96151 -0.00000 -0.00000 -0.00000 -0.00000 -2.96151 D47 1.21288 0.00000 -0.00000 -0.00000 -0.00000 1.21287 D48 -3.04497 -0.00000 -0.00000 -0.00001 -0.00001 -3.04498 D49 0.08919 -0.00000 -0.00000 -0.00001 -0.00001 0.08918 D50 1.16894 0.00000 -0.00000 0.00000 -0.00000 1.16894 D51 -1.98008 0.00000 -0.00000 -0.00000 -0.00000 -1.98009 D52 -0.94240 -0.00000 -0.00000 -0.00001 -0.00001 -0.94240 D53 2.19176 -0.00000 -0.00000 -0.00001 -0.00001 2.19175 D54 1.11655 0.00000 -0.00000 0.00001 0.00001 1.11656 D55 -0.98087 0.00000 -0.00000 0.00001 0.00001 -0.98086 D56 -3.07545 0.00000 -0.00000 0.00001 0.00001 -3.07544 D57 -1.04856 -0.00000 -0.00000 0.00001 0.00001 -1.04856 D58 3.13721 -0.00000 -0.00000 0.00001 0.00001 3.13721 D59 1.04263 -0.00000 -0.00000 0.00001 0.00001 1.04263 D60 -3.12001 0.00000 -0.00000 0.00001 0.00001 -3.12000 D61 1.06576 0.00000 -0.00000 0.00001 0.00001 1.06578 D62 -1.02882 0.00000 -0.00000 0.00001 0.00001 -1.02880 D63 1.88654 0.00000 0.00001 0.00002 0.00002 1.88656 D64 -1.23764 0.00000 0.00000 0.00002 0.00002 -1.23762 D65 -2.23450 0.00000 0.00001 0.00002 0.00003 -2.23447 D66 0.92450 0.00000 0.00000 0.00002 0.00002 0.92453 D67 -0.14735 -0.00000 0.00001 0.00002 0.00002 -0.14733 D68 3.01165 -0.00000 0.00000 0.00001 0.00002 3.01167 D69 -0.00364 -0.00000 -0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01662 0.00000 0.00000 0.00001 0.00001 0.01663 D75 0.00257 0.00000 -0.00000 0.00000 0.00000 0.00257 D76 -3.13195 0.00000 -0.00000 0.00000 0.00000 -3.13195 D77 3.13659 0.00000 -0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 -0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 -0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 -0.00000 0.00001 0.00001 0.00369 D86 -3.12473 0.00000 -0.00000 -0.00000 -0.00000 -3.12473 D87 3.12870 0.00000 -0.00000 0.00001 0.00001 3.12871 D88 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D89 -2.95797 -0.00000 -0.00001 -0.00006 -0.00007 -2.95804 D90 0.18648 -0.00000 -0.00001 -0.00006 -0.00007 0.18641 D91 0.20080 -0.00000 -0.00001 -0.00006 -0.00007 0.20073 D92 -2.93794 -0.00000 -0.00001 -0.00006 -0.00007 -2.93801 D93 -3.14132 0.00000 -0.00000 0.00000 0.00000 -3.14132 D94 0.00086 0.00000 -0.00000 0.00000 -0.00000 0.00086 D95 -0.00243 0.00000 -0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 -0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12971 -0.00000 -0.00000 -0.00000 -0.00000 -3.12971 D102 0.02619 -0.00000 -0.00000 -0.00001 -0.00001 0.02618 D103 0.00903 -0.00000 -0.00000 -0.00000 -0.00000 0.00903 D104 -3.11826 -0.00000 -0.00000 -0.00000 -0.00001 -3.11826 D105 3.13127 0.00000 -0.00000 0.00000 0.00000 3.13127 D106 -0.00708 0.00000 0.00000 0.00000 0.00000 -0.00708 D107 -0.00755 -0.00000 0.00000 0.00000 0.00000 -0.00754 D108 3.13729 0.00000 0.00000 0.00000 0.00000 3.13729 D109 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13919 0.00000 -0.00000 0.00000 0.00000 -3.13919 D111 3.12312 0.00000 0.00000 0.00000 0.00000 3.12313 D112 -0.01173 0.00000 0.00000 0.00000 0.00000 -0.01172 D113 0.00140 0.00000 -0.00000 0.00000 0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D117 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D119 3.13296 -0.00000 0.00000 0.00000 0.00000 3.13296 D120 -0.00566 -0.00000 0.00000 0.00000 0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 -0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.063177D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748112 -1.666272 2.622519 2 9 0 -3.555423 -0.966409 1.769298 3 9 0 -6.962330 -0.892164 -1.447366 4 8 0 -0.771059 0.250079 -1.225928 5 7 0 -2.107305 1.983598 0.748191 6 7 0 1.548476 -1.080837 0.259669 7 7 0 -1.831396 2.689209 -0.369705 8 7 0 -3.692593 3.487839 0.625246 9 7 0 8.589011 0.983237 -1.724640 10 6 0 -1.492586 -0.226765 -0.115873 11 6 0 -0.878226 -1.597561 0.293048 12 6 0 -1.353557 0.788757 1.046288 13 6 0 -2.971507 -0.419567 -0.464816 14 6 0 -0.803512 -2.546928 -0.903994 15 6 0 0.481442 -1.427253 0.908664 16 6 0 -3.932309 -0.775438 0.481620 17 6 0 -3.422670 -0.233019 -1.772416 18 6 0 2.645161 -0.977993 1.082935 19 6 0 -5.275455 -0.939959 0.183811 20 6 0 -4.760309 -0.388483 -2.123537 21 6 0 -3.225098 2.461931 1.316251 22 6 0 2.398287 -1.257515 2.404506 23 6 0 -5.667541 -0.739326 -1.133425 24 6 0 3.930253 -0.573909 0.500096 25 6 0 -2.810273 3.580060 -0.396399 26 6 0 5.129192 -0.656031 1.223880 27 6 0 3.962918 -0.088560 -0.815956 28 6 0 6.328615 -0.255392 0.656984 29 6 0 5.157602 0.313303 -1.393365 30 6 0 6.348401 0.233666 -0.657676 31 6 0 7.583529 0.646744 -1.246555 32 1 0 -1.543331 -2.020629 1.053570 33 1 0 -0.298631 1.051330 1.156159 34 1 0 -1.723783 0.385147 1.987489 35 1 0 -0.125591 -2.143549 -1.657460 36 1 0 -1.792211 -2.676888 -1.352092 37 1 0 -0.433328 -3.525605 -0.587566 38 1 0 -0.968622 1.203480 -1.299700 39 1 0 -2.689883 0.035127 -2.525503 40 1 0 -5.988774 -1.212189 0.953013 41 1 0 -5.102104 -0.241790 -3.142330 42 1 0 -3.647412 2.040689 2.217557 43 1 0 3.080211 -1.234424 3.243051 44 1 0 -2.879131 4.322371 -1.179292 45 1 0 5.130978 -1.048726 2.235982 46 1 0 3.033710 -0.030735 -1.373019 47 1 0 7.253860 -0.322945 1.220240 48 1 0 5.177789 0.691114 -2.410676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442770 0.000000 3 F 8.752950 4.686092 0.000000 4 O 4.559696 4.266603 6.299650 0.000000 5 N 4.998807 3.441257 6.054895 2.947506 0.000000 6 N 2.562495 5.323707 8.682361 3.059179 4.795222 7 N 5.880263 4.572870 6.349336 2.794064 1.350445 8 N 7.090404 4.600869 5.845625 4.737647 2.188834 9 N 9.348658 12.786556 15.666469 9.401976 11.023920 10 C 3.819908 2.890716 5.668662 1.407197 2.451570 11 C 2.841854 3.121706 6.367334 2.394274 3.813462 12 C 3.595648 2.907158 6.364130 2.406750 1.443830 13 C 4.992142 2.373027 4.137079 2.422745 2.827267 14 C 3.952138 4.149403 6.400354 2.815660 4.995524 15 C 1.750869 4.153233 7.826042 2.989763 4.285005 16 C 5.223349 1.355222 3.593834 3.736430 3.318732 17 C 6.226162 3.619285 3.615152 2.750105 3.605140 18 C 2.538276 6.238467 9.935475 4.302274 5.609725 19 C 6.538975 2.339440 2.347034 4.867560 4.347745 20 C 7.382445 4.115813 2.357923 4.138548 4.572966 21 C 5.876631 3.473885 5.731879 4.168605 1.341997 22 C 1.713970 5.994572 10.128749 5.049519 5.792112 23 C 7.491792 3.597000 1.341044 4.996300 4.861077 24 C 3.977934 7.602649 11.069881 5.075475 6.561593 25 C 7.021394 5.090763 6.192326 3.991903 2.086370 26 C 4.708571 8.707259 12.385323 6.452562 7.717565 27 C 4.964601 7.998725 10.972944 4.763747 6.602121 28 C 6.082427 9.971809 13.471562 7.362487 8.728467 29 C 6.284079 9.357184 12.179853 5.931362 7.755967 30 C 6.762594 10.267234 13.381579 7.142121 8.748582 31 C 8.187961 11.652205 14.628417 8.364024 9.983910 32 H 2.799622 2.381629 6.074015 3.308871 4.055263 33 H 3.260559 3.879936 7.413528 2.557250 2.075298 34 H 3.274424 2.286747 6.393131 3.354396 2.058639 35 H 4.394244 4.989196 6.953496 2.516407 5.171817 36 H 4.824118 3.972119 5.470324 3.102548 5.121582 37 H 3.893272 4.674587 7.092400 3.844132 5.910817 38 H 5.154266 4.562752 6.351225 0.976447 2.469624 39 H 6.420024 4.494168 4.502894 2.327442 3.853960 40 H 6.955507 2.578358 2.609989 5.840425 5.031979 41 H 8.335926 5.200134 2.599295 4.761563 5.390485 42 H 5.764216 3.041716 5.746474 4.830867 2.129372 43 H 2.451579 6.802603 11.089174 6.083404 6.594718 44 H 7.967089 6.092844 6.628406 4.585816 3.127421 45 H 4.443005 8.699318 12.642771 6.964607 7.987569 46 H 4.885004 7.359776 10.033365 3.817952 5.914990 47 H 6.789380 10.842330 14.475503 8.409008 9.652688 48 H 7.107205 9.822859 12.280767 6.081688 8.044970 6 7 8 9 10 6 N 0.000000 7 N 5.102244 0.000000 8 N 6.962417 2.256500 0.000000 9 N 7.600462 10.645708 12.752757 0.000000 10 C 3.180963 2.946546 4.380363 10.280605 0.000000 11 C 2.481331 4.441191 5.821711 10.017993 1.556835 12 C 3.540614 2.417661 3.596305 10.323300 1.549592 13 C 4.625192 3.312611 4.120197 11.713267 1.531712 14 C 3.005891 5.362755 6.863220 10.067523 2.545410 15 C 1.296056 4.891698 6.454535 8.858750 2.527377 16 C 5.493772 4.140334 4.272427 12.835263 2.571048 17 C 5.436953 3.610979 4.434685 12.073196 2.543501 18 C 1.375159 5.966414 7.766612 6.859902 4.372920 19 C 6.825807 5.033764 4.722893 14.126723 3.861160 20 C 6.779365 4.596373 4.870493 13.425538 3.838604 21 C 6.037762 2.199206 1.322319 12.288480 3.504520 22 C 2.313811 6.415847 7.923571 7.771479 4.749068 23 C 7.357189 5.201358 4.986208 14.372405 4.327629 24 C 2.446966 6.678406 8.638359 5.392419 5.468739 25 C 6.415066 1.323830 1.353053 11.766537 4.038182 26 C 3.732518 7.885426 9.764933 4.832321 6.769576 27 C 2.823315 6.441212 8.571729 4.834791 5.501976 28 C 4.867129 8.735591 10.697541 3.509377 7.859345 29 C 4.207367 7.452443 9.616570 3.511855 6.793280 30 C 5.060506 8.545274 10.632831 2.592413 7.873158 31 C 6.455626 9.673745 11.778217 1.163094 9.187890 32 H 3.327576 4.928617 5.928407 10.927307 2.141989 33 H 2.960006 2.712983 4.211582 9.343117 2.162665 34 H 3.980220 3.297976 3.919007 10.976855 2.202730 35 H 2.758123 5.284282 7.046048 9.258812 2.814112 36 H 4.037988 5.455421 6.747235 11.013859 2.760636 37 H 3.259179 6.373850 7.828290 10.150133 3.496693 38 H 3.739722 1.953628 4.042738 9.569611 1.929141 39 H 5.192903 3.525425 4.780572 11.346971 2.703410 40 H 7.570213 5.852715 5.241197 14.983376 4.725387 41 H 7.517168 5.193817 5.485571 13.818725 4.710445 42 H 6.369811 3.226827 2.152148 12.899193 3.902502 43 H 3.357137 7.250571 8.661613 7.742278 5.762657 44 H 7.132248 2.102474 2.148144 11.956818 4.873193 45 H 4.091597 8.320843 10.051383 5.636790 7.076612 46 H 2.444239 5.663391 7.849623 5.658017 4.701723 47 H 5.835110 9.702726 11.606073 3.487271 8.848433 48 H 4.841742 7.568793 9.783771 3.491765 7.113545 11 12 13 14 15 11 C 0.000000 12 C 2.547121 0.000000 13 C 2.518701 2.522152 0.000000 14 C 1.529637 3.902941 3.068997 0.000000 15 C 1.502227 2.880427 3.850290 2.488073 0.000000 16 C 3.168417 3.068472 1.394821 3.853242 4.482011 17 C 3.549973 3.642849 1.395767 3.601155 4.884309 18 C 3.663611 4.371784 5.852720 4.278176 2.216729 19 C 4.447471 4.371912 2.449428 4.874828 5.822777 20 C 4.729939 4.799963 2.439700 4.669305 6.144041 21 C 4.799399 2.524887 3.396989 5.990178 5.387979 22 C 3.912726 4.484230 6.145719 4.781242 2.437345 23 C 5.070397 5.069186 2.796047 5.194116 6.515624 24 C 4.920590 5.483961 6.970594 5.317218 3.576231 25 C 5.569192 3.463342 4.003461 6.467204 6.132843 26 C 6.151586 6.644169 8.278221 6.580298 4.721835 27 C 5.190727 5.701100 6.951195 5.363784 4.109390 28 C 7.339784 7.762574 9.368973 7.652125 5.968755 29 C 6.551841 6.969444 8.214726 6.629878 5.495029 30 C 7.515411 7.907703 9.344763 7.677384 6.295497 31 C 8.888677 9.227610 10.637524 8.981055 7.706236 32 H 1.095329 2.815798 2.628418 2.157865 2.114899 33 H 2.845613 1.092650 3.454759 4.176912 2.610199 34 H 2.741757 1.088957 2.866736 4.219554 3.051504 35 H 2.160797 4.173317 3.534651 1.090872 2.732501 36 H 2.169516 4.237374 2.696942 1.093255 3.441235 37 H 2.165818 4.704256 4.013090 1.093147 2.734701 38 H 3.223484 2.413262 2.709772 3.774838 3.728313 39 H 3.727197 3.887341 2.128965 3.585344 4.897893 40 H 5.167375 5.049527 3.426716 5.667182 6.473941 41 H 5.610801 5.714732 3.426387 5.366722 6.999419 42 H 4.960745 2.863734 3.702003 6.235229 5.548626 43 H 4.950112 5.345776 7.143918 5.831291 3.498592 44 H 6.420047 4.446011 4.796352 7.181313 6.979340 45 H 6.339302 6.844042 8.563902 6.879115 4.850077 46 H 4.531442 5.076684 6.085939 4.612535 3.697352 47 H 8.283427 8.680655 10.363730 8.624368 6.868932 48 H 7.015945 7.390441 8.451687 6.966417 6.128717 16 17 18 19 20 16 C 0.000000 17 C 2.373737 0.000000 18 C 6.608004 6.747339 0.000000 19 C 1.385569 2.785570 7.971576 0.000000 20 C 2.760827 1.391665 8.091351 2.427624 0.000000 21 C 3.417209 4.103858 6.807896 4.130284 4.723756 22 C 6.633727 7.237390 1.373182 7.994914 8.514922 23 C 2.370803 2.388326 8.606406 1.388918 1.387978 24 C 7.865166 7.703636 1.467804 9.218411 9.079852 25 C 4.582603 4.099759 7.261269 5.181153 4.747102 26 C 9.092635 9.071443 2.508772 10.460356 10.444090 27 C 8.030573 7.448664 2.476562 9.331235 8.825780 28 C 10.275590 10.049380 3.777753 11.633871 11.432989 29 C 9.344913 8.605999 3.756576 10.625763 9.969484 30 C 10.392751 9.845520 4.267532 11.713220 11.222266 31 C 11.731313 11.053820 5.696821 13.035223 12.418177 32 H 2.754059 3.835839 4.316413 3.981592 4.806959 33 H 4.122584 4.470539 3.576231 5.447887 5.721541 34 H 2.914135 4.171957 4.665195 4.198039 5.169093 35 H 4.575860 3.812358 4.067598 5.600001 4.977760 36 H 3.399710 2.967754 5.339089 4.184364 3.826425 37 H 4.577056 4.602299 4.331050 5.543174 5.560890 38 H 3.984050 2.882593 4.847185 5.034277 4.194036 39 H 3.353122 1.084445 6.519964 3.869930 2.151205 40 H 2.154533 3.869318 8.638088 1.083792 3.413617 41 H 3.845286 2.167312 8.855223 3.403044 1.084565 42 H 3.320424 4.597841 7.070805 3.958650 5.097501 43 H 7.550602 8.273160 2.218362 8.902966 9.538849 44 H 5.464017 4.625885 7.983065 5.940753 5.159707 45 H 9.235564 9.481431 2.741132 10.607407 10.829537 46 H 7.247047 6.471884 2.660822 8.502507 7.838239 47 H 11.219656 11.088389 4.657043 12.587241 12.470982 48 H 9.670059 8.673482 4.626601 10.893212 10.000688 21 22 23 24 25 21 C 0.000000 22 C 6.829424 0.000000 23 C 4.713224 8.822871 0.000000 24 C 7.815464 2.537915 9.737217 0.000000 25 C 2.086974 7.640438 5.231088 7.968303 0.000000 26 C 8.917644 3.035375 11.051392 1.402876 9.143570 27 C 7.919525 3.766417 9.657640 1.403076 7.714331 28 C 9.954491 4.416509 12.138678 2.424501 9.966924 29 C 9.067981 4.950263 10.879306 2.424608 8.669064 30 C 10.025638 5.215743 12.064655 2.800009 9.754379 31 C 11.255633 6.621418 13.323844 4.229327 10.833200 32 H 4.794860 4.236004 4.840845 5.688538 5.922437 33 H 3.252635 3.763310 6.105230 4.577694 3.887577 34 H 2.649063 4.456872 5.153422 5.924547 4.131688 35 H 6.297646 4.863598 5.741051 4.854760 6.446510 36 H 5.964954 5.804044 4.338218 6.371791 6.410866 37 H 6.875251 4.702635 5.954686 5.379253 7.495124 38 H 3.676762 5.577967 5.087433 5.513380 3.139389 39 H 4.575468 7.201763 3.376996 7.304203 4.136923 40 H 4.611833 8.511856 2.163333 9.949856 5.906728 41 H 5.541859 9.383760 2.145452 9.744796 5.234421 42 H 1.080808 6.889381 4.799842 8.197975 3.146940 43 H 7.558605 1.081069 9.793968 2.946634 8.433424 44 H 3.131879 8.475251 5.779110 8.553456 1.081059 45 H 9.110138 2.745831 11.316211 2.163444 9.561305 46 H 7.253842 4.022243 8.733342 2.146482 6.938570 47 H 10.843123 5.084535 13.140613 3.409978 10.914840 48 H 9.361318 5.891414 11.013569 3.410165 8.729974 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718069 3.719531 2.451962 2.453132 1.429319 32 H 6.812760 6.127544 8.077182 7.505813 8.383892 33 H 5.690425 4.832120 6.773262 6.067556 6.938415 34 H 6.973552 6.357851 8.186675 7.667385 8.495881 35 H 6.174753 4.652635 7.111860 5.832495 6.968737 36 H 7.656717 6.333119 8.709067 7.565901 8.673125 37 H 6.515936 5.585017 7.613610 6.829716 7.754281 38 H 6.856353 5.120885 7.694582 6.191269 7.408884 39 H 8.699052 6.870051 9.567963 7.933608 9.231401 40 H 11.135163 10.169954 12.358040 11.492359 12.525602 41 H 11.131703 9.360027 12.045592 10.422503 11.726620 42 H 9.235176 8.464810 10.355118 9.672171 10.556920 43 H 2.934266 4.309027 4.265955 5.311061 5.296416 44 H 9.731031 8.148739 10.445592 8.983737 10.106282 45 H 1.085616 3.405966 2.134701 3.876595 3.391151 46 H 3.394985 1.084938 3.876568 2.151672 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151032 3.410397 1.085390 2.156989 31 32 33 34 35 31 C 0.000000 32 H 9.782895 0.000000 33 H 8.250162 3.316132 0.000000 34 H 9.856649 2.586991 1.779317 0.000000 35 H 8.208843 3.061827 4.260709 4.715313 0.000000 36 H 9.947973 2.505958 4.735157 4.531395 1.776323 37 H 9.061609 2.488049 4.899699 4.856970 1.774670 38 H 8.570418 4.032747 2.550153 3.470670 3.470057 39 H 10.370765 4.283746 4.506150 4.628494 3.475014 40 H 13.874478 4.519474 6.127194 4.670307 6.485285 41 H 12.857244 5.782276 6.574383 6.174232 5.530570 42 H 11.835421 4.719780 3.649620 2.548352 6.702748 43 H 6.631382 5.175817 4.582179 5.222816 5.926102 44 H 11.089725 6.855923 4.776298 5.183152 7.044058 45 H 4.584505 6.847561 5.920888 7.007531 6.632424 46 H 4.601720 5.549533 4.321122 5.839496 3.811309 47 H 2.670965 8.961054 7.676774 9.038150 8.127242 48 H 2.672963 8.032933 6.545475 8.189577 6.060403 36 37 38 39 40 36 H 0.000000 37 H 1.775213 0.000000 38 H 3.967153 4.812267 0.000000 39 H 3.088322 4.639660 2.414618 0.000000 40 H 5.006994 6.211945 6.009334 4.953640 0.000000 41 H 4.482192 6.253617 4.750764 2.505188 4.301127 42 H 6.199975 7.013036 4.499770 5.237915 4.202649 43 H 6.851024 5.680501 6.555380 8.257237 9.353676 44 H 7.085258 8.241530 3.659511 4.497618 6.696862 45 H 7.965911 6.713334 7.401257 9.220214 11.194714 46 H 5.503824 4.985118 4.188953 5.838842 9.392096 47 H 9.694810 8.521623 8.734374 10.631878 13.275147 48 H 7.813127 7.251833 6.266990 7.895807 11.816476 41 42 43 44 45 41 H 0.000000 42 H 6.004517 0.000000 43 H 10.426346 7.552410 0.000000 44 H 5.443041 4.163522 9.270860 0.000000 45 H 11.588501 9.306178 2.292230 10.231062 0.000000 46 H 8.328654 7.862596 4.770653 7.344981 4.296478 47 H 13.103757 11.199069 4.726723 11.402378 2.462746 48 H 10.348035 10.056145 6.330258 8.922796 4.961921 46 47 48 46 H 0.000000 47 H 4.961859 0.000000 48 H 2.488950 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864489 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4966943399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4423461760 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 809 242. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000089 -0.000000240 -0.000001285 2 9 0.000000356 -0.000000152 -0.000000587 3 9 0.000000205 0.000000890 0.000001079 4 8 0.000000321 0.000000672 0.000000062 5 7 0.000001871 0.000000140 0.000000610 6 7 0.000001340 0.000000578 -0.000001520 7 7 0.000001621 0.000000686 0.000000701 8 7 0.000000123 0.000000804 0.000002014 9 7 0.000000687 0.000000205 -0.000001427 10 6 0.000000351 -0.000000855 0.000000362 11 6 -0.000001281 0.000001020 -0.000000657 12 6 -0.000000473 -0.000000278 0.000000837 13 6 0.000000158 0.000000580 -0.000000190 14 6 0.000000076 0.000000005 -0.000000974 15 6 -0.000000368 -0.000001283 0.000001665 16 6 -0.000001021 -0.000000175 0.000001470 17 6 -0.000000132 0.000000584 0.000000706 18 6 -0.000001029 -0.000000371 -0.000001238 19 6 0.000001524 0.000000333 0.000001628 20 6 -0.000000605 0.000000899 0.000000923 21 6 -0.000001019 0.000000064 0.000000417 22 6 0.000000823 -0.000001272 -0.000000323 23 6 -0.000001003 0.000000874 -0.000000795 24 6 0.000000041 -0.000000249 -0.000000595 25 6 -0.000001215 -0.000001139 0.000002170 26 6 0.000000194 -0.000000833 -0.000000421 27 6 -0.000000255 -0.000000273 -0.000001147 28 6 0.000000653 -0.000000758 -0.000000369 29 6 -0.000000112 0.000000032 -0.000000659 30 6 0.000000368 0.000000075 -0.000001546 31 6 -0.000001573 -0.000001018 0.000000012 32 1 -0.000000103 -0.000000110 -0.000000504 33 1 0.000000250 -0.000000623 0.000000107 34 1 0.000000458 -0.000000257 0.000000532 35 1 -0.000000384 0.000000425 -0.000000549 36 1 -0.000000360 0.000000635 -0.000000289 37 1 -0.000000437 0.000000362 -0.000000520 38 1 -0.000000386 0.000000236 0.000000302 39 1 -0.000000276 0.000000799 0.000000352 40 1 -0.000000258 0.000000195 0.000000326 41 1 -0.000000483 0.000001201 0.000000630 42 1 0.000000739 -0.000000007 0.000001115 43 1 0.000000142 -0.000001339 -0.000000731 44 1 0.000000514 0.000000270 0.000001587 45 1 0.000000206 -0.000000763 -0.000001351 46 1 -0.000000138 0.000000085 -0.000000141 47 1 0.000000102 -0.000000821 -0.000001314 48 1 -0.000000298 0.000000164 -0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002170 RMS 0.000000798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001409 RMS 0.000000301 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.69D-10 DEPred=-2.06D-10 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.67D-04 DXMaxT set to 1.94D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00172 0.00296 0.00370 0.00537 0.00710 Eigenvalues --- 0.00934 0.00998 0.01332 0.01395 0.01510 Eigenvalues --- 0.01754 0.01823 0.01863 0.02009 0.02047 Eigenvalues --- 0.02060 0.02122 0.02130 0.02164 0.02168 Eigenvalues --- 0.02173 0.02179 0.02198 0.02201 0.02204 Eigenvalues --- 0.02223 0.02243 0.02249 0.02252 0.02265 Eigenvalues --- 0.02432 0.02480 0.02508 0.02734 0.03087 Eigenvalues --- 0.03989 0.04876 0.05163 0.05368 0.05660 Eigenvalues --- 0.05665 0.05705 0.05900 0.06483 0.06744 Eigenvalues --- 0.07288 0.07934 0.08332 0.09200 0.12796 Eigenvalues --- 0.14696 0.15503 0.15912 0.15996 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16009 Eigenvalues --- 0.16066 0.16119 0.16530 0.16568 0.17104 Eigenvalues --- 0.17519 0.19239 0.20560 0.21870 0.22145 Eigenvalues --- 0.22597 0.22783 0.23451 0.23813 0.24139 Eigenvalues --- 0.24454 0.24777 0.24940 0.25009 0.25052 Eigenvalues --- 0.25200 0.25284 0.25885 0.26276 0.27561 Eigenvalues --- 0.27623 0.28760 0.29488 0.30534 0.31920 Eigenvalues --- 0.33006 0.33205 0.34229 0.34445 0.34451 Eigenvalues --- 0.34486 0.34563 0.34727 0.34814 0.35337 Eigenvalues --- 0.35346 0.35398 0.35456 0.35494 0.35555 Eigenvalues --- 0.35644 0.35902 0.35986 0.36008 0.36396 Eigenvalues --- 0.37045 0.41482 0.41562 0.42395 0.42870 Eigenvalues --- 0.43291 0.44688 0.44849 0.45486 0.45940 Eigenvalues --- 0.46504 0.46761 0.47271 0.47417 0.47706 Eigenvalues --- 0.48406 0.48918 0.49450 0.49915 0.52339 Eigenvalues --- 0.52827 0.53645 0.56112 0.56582 0.60911 Eigenvalues --- 0.63772 0.67146 1.27742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-8.17523928D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72444842D-03 Quartic linear search produced a step of 0.19721. Iteration 1 RMS(Cart)= 0.00004690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 -0.00000 -0.00001 -0.00001 3.30866 R2 3.23893 -0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 -0.00000 -0.00000 -0.00000 2.56100 R4 2.53421 -0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 -0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 -0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 -0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 -0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 -0.00000 -0.00001 -0.00001 2.94198 R17 2.92830 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 -0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 -0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 -0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R29 2.61835 -0.00000 -0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 -0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 -0.00000 -0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 -0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 -0.00000 -0.00000 2.04243 R39 2.04293 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 -0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 -0.00000 -0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 -0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 -0.00000 -0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 -0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 -0.00000 0.00000 0.00000 1.91170 A5 2.26843 -0.00000 -0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78945 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87887 0.00000 -0.00000 -0.00000 -0.00000 1.87887 A10 1.90026 -0.00000 -0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 -0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 -0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91768 0.00000 0.00000 -0.00000 -0.00000 1.91768 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92501 -0.00000 -0.00000 -0.00000 -0.00000 1.92501 A19 1.91059 -0.00000 -0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 -0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 0.00000 -0.00000 0.00000 0.00000 1.90278 A23 1.88355 0.00000 -0.00000 -0.00000 -0.00000 1.88355 A24 1.89602 -0.00000 0.00000 -0.00000 -0.00000 1.89602 A25 1.95499 0.00000 -0.00000 -0.00000 -0.00000 1.95499 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 -0.00000 -0.00000 -0.00000 2.14436 A28 2.10446 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 -0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 -0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17762 -0.00000 -0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 -0.00000 0.00000 0.00000 2.04550 A41 2.15579 -0.00000 -0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 -0.00000 -0.00000 -0.00000 2.05466 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00157 0.00000 -0.00000 -0.00000 -0.00000 2.00157 A46 2.07270 0.00000 -0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 -0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 -0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 -0.00000 -0.00000 -0.00000 2.06748 A52 2.12328 0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 -0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 -0.00000 -0.00000 -0.00001 2.21432 A57 1.92203 -0.00000 -0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25075 0.00000 0.00000 0.00000 0.00000 2.25075 A60 2.06930 -0.00000 -0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12617 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 -0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 -0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 -0.00000 0.00000 0.00000 2.00544 A67 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A68 2.15565 -0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10796 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09852 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 -0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 -0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 -0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 -0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 -0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00001 -0.00001 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00001 -0.00001 -3.12072 D3 -0.00481 0.00000 -0.00000 0.00001 0.00001 -0.00480 D4 3.12485 0.00000 0.00000 0.00001 0.00001 3.12486 D5 -2.84282 -0.00000 0.00000 -0.00000 -0.00000 -2.84283 D6 -0.75876 -0.00000 -0.00000 -0.00000 -0.00000 -0.75876 D7 1.35411 -0.00000 -0.00000 -0.00000 -0.00000 1.35411 D8 3.00366 -0.00000 -0.00000 -0.00003 -0.00003 3.00364 D9 0.01504 -0.00000 0.00000 -0.00001 -0.00001 0.01503 D10 -1.01687 0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05959 -0.00000 0.00000 0.00000 0.00000 1.05959 D12 3.12965 0.00000 0.00000 0.00000 0.00001 3.12966 D13 1.93623 0.00000 -0.00000 -0.00002 -0.00002 1.93621 D14 -2.27050 -0.00000 -0.00000 -0.00002 -0.00002 -2.27052 D15 -0.20044 -0.00000 -0.00000 -0.00002 -0.00002 -0.20046 D16 -0.02249 0.00000 -0.00000 -0.00000 -0.00001 -0.02250 D17 3.12511 0.00000 0.00000 0.00001 0.00001 3.12512 D18 -2.99064 0.00000 0.00000 0.00001 0.00002 -2.99063 D19 0.15696 0.00000 0.00001 0.00003 0.00003 0.15699 D20 -0.00412 0.00000 -0.00000 0.00001 0.00001 -0.00411 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12129 D22 0.00027 0.00000 -0.00000 0.00000 0.00000 0.00027 D23 -3.12614 0.00000 -0.00000 -0.00001 -0.00001 -3.12614 D24 -0.00322 0.00000 -0.00000 0.00002 0.00002 -0.00320 D25 3.13082 -0.00000 -0.00000 -0.00000 -0.00000 3.13082 D26 0.01893 0.00000 0.00000 0.00001 0.00001 0.01894 D27 -3.12899 0.00000 -0.00000 0.00000 -0.00000 -3.12899 D28 -0.00967 -0.00000 0.00000 -0.00002 -0.00002 -0.00969 D29 3.13964 0.00000 -0.00000 0.00000 0.00000 3.13964 D30 -0.91613 0.00000 -0.00000 0.00001 0.00001 -0.91612 D31 1.23791 -0.00000 -0.00000 0.00002 0.00001 1.23792 D32 -2.99484 0.00000 -0.00000 0.00001 0.00001 -2.99483 D33 -2.98588 0.00000 -0.00000 0.00001 0.00001 -2.98587 D34 -0.83184 -0.00000 0.00000 0.00002 0.00002 -0.83183 D35 1.21859 0.00000 -0.00000 0.00001 0.00001 1.21861 D36 1.18898 0.00000 -0.00000 0.00002 0.00001 1.18900 D37 -2.94016 0.00000 -0.00000 0.00002 0.00002 -2.94015 D38 -0.88973 0.00000 -0.00000 0.00002 0.00001 -0.88971 D39 1.24370 -0.00000 -0.00000 0.00000 0.00000 1.24370 D40 -0.83690 -0.00000 -0.00000 -0.00000 -0.00000 -0.83690 D41 -2.94570 -0.00000 -0.00000 -0.00000 -0.00000 -2.94570 D42 -2.98289 0.00000 -0.00000 -0.00000 -0.00000 -2.98290 D43 1.21970 0.00000 -0.00000 -0.00000 -0.00000 1.21969 D44 -0.88911 0.00000 -0.00000 -0.00000 -0.00001 -0.88911 D45 -0.88092 -0.00000 -0.00000 -0.00000 -0.00000 -0.88092 D46 -2.96151 -0.00000 -0.00000 -0.00000 -0.00000 -2.96152 D47 1.21287 -0.00000 -0.00000 -0.00000 -0.00000 1.21287 D48 -3.04498 -0.00000 -0.00000 -0.00001 -0.00001 -3.04499 D49 0.08918 0.00000 -0.00000 -0.00001 -0.00001 0.08917 D50 1.16894 -0.00000 -0.00000 -0.00001 -0.00001 1.16893 D51 -1.98009 -0.00000 -0.00000 -0.00001 -0.00001 -1.98010 D52 -0.94240 0.00000 -0.00000 -0.00001 -0.00001 -0.94241 D53 2.19175 0.00000 -0.00000 -0.00001 -0.00001 2.19174 D54 1.11656 0.00000 0.00000 0.00001 0.00001 1.11657 D55 -0.98086 0.00000 0.00000 0.00001 0.00001 -0.98085 D56 -3.07544 0.00000 0.00000 0.00001 0.00001 -3.07543 D57 -1.04856 0.00000 0.00000 0.00000 0.00000 -1.04855 D58 3.13721 -0.00000 0.00000 0.00000 0.00000 3.13722 D59 1.04263 0.00000 0.00000 0.00000 0.00001 1.04264 D60 -3.12000 0.00000 0.00000 0.00001 0.00001 -3.11998 D61 1.06578 -0.00000 0.00000 0.00001 0.00001 1.06579 D62 -1.02880 0.00000 0.00000 0.00001 0.00001 -1.02879 D63 1.88656 -0.00000 0.00000 0.00001 0.00002 1.88658 D64 -1.23762 -0.00000 0.00000 0.00002 0.00003 -1.23760 D65 -2.23447 0.00000 0.00001 0.00002 0.00002 -2.23445 D66 0.92453 0.00000 0.00000 0.00003 0.00003 0.92456 D67 -0.14733 -0.00000 0.00000 0.00001 0.00002 -0.14731 D68 3.01167 0.00000 0.00000 0.00002 0.00002 3.01170 D69 -0.00364 -0.00000 -0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 0.00000 -0.00000 -0.00000 -0.00000 3.12959 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 -0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13203 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00257 0.00000 0.00000 0.00000 0.00000 0.00257 D76 -3.13195 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 -0.00000 0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 -0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 -0.00000 -0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 -0.00000 -0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D85 0.00369 -0.00000 0.00000 -0.00001 -0.00001 0.00368 D86 -3.12473 -0.00000 -0.00000 -0.00001 -0.00001 -3.12475 D87 3.12871 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D89 -2.95804 -0.00000 -0.00001 -0.00008 -0.00009 -2.95813 D90 0.18641 -0.00000 -0.00001 -0.00007 -0.00009 0.18632 D91 0.20073 -0.00000 -0.00001 -0.00008 -0.00010 0.20063 D92 -2.93801 -0.00000 -0.00001 -0.00008 -0.00010 -2.93810 D93 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00086 0.00000 -0.00000 0.00000 0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00242 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 -0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 -0.00000 -0.00000 -0.00000 -0.00000 3.13946 D101 -3.12971 -0.00000 -0.00000 -0.00000 -0.00000 -3.12972 D102 0.02618 -0.00000 -0.00000 -0.00001 -0.00001 0.02617 D103 0.00903 0.00000 -0.00000 -0.00000 -0.00000 0.00902 D104 -3.11826 -0.00000 -0.00000 -0.00001 -0.00001 -3.11827 D105 3.13127 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00708 0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 -0.00000 0.00000 0.00000 0.00000 -0.00754 D108 3.13729 0.00000 0.00000 0.00000 0.00001 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13919 -0.00000 0.00000 -0.00000 -0.00000 -3.13919 D111 3.12313 0.00000 0.00000 0.00001 0.00001 3.12314 D112 -0.01172 0.00000 0.00000 0.00000 0.00001 -0.01172 D113 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D117 -0.00194 0.00000 -0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D119 3.13296 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D121 0.00340 -0.00000 -0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 -0.00000 0.00000 0.00000 -3.14116 D123 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.532670D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666335 2.622499 2 9 0 -3.555399 -0.966424 1.769299 3 9 0 -6.962349 -0.892114 -1.447318 4 8 0 -0.771058 0.250065 -1.225947 5 7 0 -2.107275 1.983596 0.748186 6 7 0 1.548469 -1.080832 0.259667 7 7 0 -1.831370 2.689205 -0.369712 8 7 0 -3.692571 3.487829 0.625239 9 7 0 8.588996 0.983282 -1.724621 10 6 0 -1.492582 -0.226774 -0.115886 11 6 0 -0.878230 -1.597571 0.293028 12 6 0 -1.353536 0.788747 1.046276 13 6 0 -2.971509 -0.419563 -0.464817 14 6 0 -0.803513 -2.546935 -0.904018 15 6 0 0.481437 -1.427274 0.908653 16 6 0 -3.932301 -0.775437 0.481630 17 6 0 -3.422687 -0.232998 -1.772409 18 6 0 2.645155 -0.978011 1.082933 19 6 0 -5.275452 -0.939942 0.183835 20 6 0 -4.760332 -0.388446 -2.123515 21 6 0 -3.225072 2.461922 1.316243 22 6 0 2.398285 -1.257580 2.404496 23 6 0 -5.667552 -0.739291 -1.133394 24 6 0 3.930246 -0.573910 0.500102 25 6 0 -2.810258 3.580043 -0.396412 26 6 0 5.129174 -0.655954 1.223914 27 6 0 3.962921 -0.088624 -0.815973 28 6 0 6.328594 -0.255304 0.657022 29 6 0 5.157604 0.313250 -1.393378 30 6 0 6.348391 0.233689 -0.657663 31 6 0 7.583516 0.646780 -1.246537 32 1 0 -1.543339 -2.020642 1.053545 33 1 0 -0.298607 1.051307 1.156139 34 1 0 -1.723763 0.385136 1.987476 35 1 0 -0.125580 -2.143560 -1.657475 36 1 0 -1.792209 -2.676882 -1.352124 37 1 0 -0.433343 -3.525616 -0.587587 38 1 0 -0.968617 1.203468 -1.299718 39 1 0 -2.689905 0.035147 -2.525502 40 1 0 -5.988765 -1.212174 0.953042 41 1 0 -5.102139 -0.241740 -3.142302 42 1 0 -3.647383 2.040689 2.217555 43 1 0 3.080210 -1.234524 3.243041 44 1 0 -2.879120 4.322351 -1.179308 45 1 0 5.130953 -1.048590 2.236038 46 1 0 3.033722 -0.030855 -1.373056 47 1 0 7.253831 -0.322795 1.220301 48 1 0 5.177797 0.691012 -2.410707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752940 4.686091 0.000000 4 O 4.559714 4.266603 6.299656 0.000000 5 N 4.998825 3.441272 6.054890 2.947509 0.000000 6 N 2.562492 5.323679 8.682364 3.059174 4.795189 7 N 5.880286 4.572884 6.349333 2.794066 1.350446 8 N 7.090421 4.600876 5.845584 4.737641 2.188835 9 N 9.348662 12.786523 15.666472 9.401962 11.023866 10 C 3.819919 2.890713 5.668663 1.407199 2.451572 11 C 2.841854 3.121692 6.367337 2.394270 3.813460 12 C 3.595665 2.907162 6.364125 2.406752 1.443830 13 C 4.992145 2.373027 4.137078 2.422748 2.827269 14 C 3.952126 4.149399 6.400380 2.815652 4.995526 15 C 1.750866 4.153208 7.826042 2.989771 4.284999 16 C 5.223337 1.355221 3.593834 3.736433 3.318740 17 C 6.226169 3.619284 3.615152 2.750110 3.605134 18 C 2.538276 6.238438 9.935476 4.302280 5.609702 19 C 6.538960 2.339440 2.347034 4.867563 4.347748 20 C 7.382449 4.115813 2.357923 4.138554 4.572960 21 C 5.876646 3.473893 5.731847 4.168601 1.341997 22 C 1.713970 5.994548 10.128746 5.049539 5.792120 23 C 7.491784 3.597000 1.341045 4.996304 4.861073 24 C 3.977936 7.602619 11.069884 5.075474 6.561558 25 C 7.021415 5.090766 6.192289 3.991894 2.086369 26 C 4.708573 8.707218 12.385321 6.452552 7.717495 27 C 4.964604 7.998707 10.972954 4.763753 6.602118 28 C 6.082429 9.971769 13.471560 7.362474 8.728394 29 C 6.284082 9.357164 12.179863 5.931362 7.755954 30 C 6.762598 10.267204 13.381584 7.142113 8.748536 31 C 8.187964 11.652173 14.628421 8.364013 9.983859 32 H 2.799620 2.381610 6.074007 3.308869 4.055266 33 H 3.260583 3.879936 7.413524 2.557252 2.075299 34 H 3.274436 2.286747 6.393119 3.354398 2.058639 35 H 4.394229 4.989197 6.953538 2.516405 5.171821 36 H 4.824110 3.972126 5.470357 3.102530 5.121584 37 H 3.893251 4.674570 7.092417 3.844128 5.910816 38 H 5.154289 4.562756 6.351226 0.976447 2.469627 39 H 6.420037 4.494167 4.502896 2.327446 3.853951 40 H 6.955486 2.578359 2.609987 5.840429 5.031985 41 H 8.335933 5.200134 2.599296 4.761570 5.390475 42 H 5.764229 3.041730 5.746445 4.830868 2.129375 43 H 2.451578 6.802580 11.089170 6.083430 6.594740 44 H 7.967112 6.092846 6.628366 4.585805 3.127420 45 H 4.443006 8.699271 12.642767 6.964595 7.987477 46 H 4.885007 7.359770 10.033380 3.817972 5.915026 47 H 6.789381 10.842283 14.475499 8.408991 9.652597 48 H 7.107208 9.822844 12.280780 6.081691 8.044977 6 7 8 9 10 6 N 0.000000 7 N 5.102216 0.000000 8 N 6.962385 2.256501 0.000000 9 N 7.600460 10.645655 12.752705 0.000000 10 C 3.180951 2.946547 4.380353 10.280588 0.000000 11 C 2.481331 4.441187 5.821698 10.017988 1.556831 12 C 3.540581 2.417662 3.596304 10.323258 1.549593 13 C 4.625188 3.312612 4.120178 11.713256 1.531713 14 C 3.005901 5.362754 6.863210 10.067524 2.545410 15 C 1.296057 4.891696 6.454526 8.858749 2.527377 16 C 5.493759 4.140343 4.272415 12.835246 2.571048 17 C 5.436961 3.610972 4.434648 12.073199 2.543503 18 C 1.375157 5.966400 7.766594 6.859904 4.372916 19 C 6.825797 5.033769 4.722871 14.126710 3.861159 20 C 6.779375 4.596365 4.870449 13.425547 3.838606 21 C 6.037728 2.199207 1.322319 12.288427 3.504512 22 C 2.313810 6.415865 7.923584 7.771485 4.749077 23 C 7.357190 5.201355 4.986170 14.372404 4.327629 24 C 2.446965 6.678377 8.638329 5.392420 5.468730 25 C 6.415037 1.323831 1.353052 11.766491 4.038170 26 C 3.732524 7.885360 9.764862 4.832321 6.769558 27 C 2.823306 6.441218 8.571736 4.834790 5.501974 28 C 4.867133 8.735521 10.697467 3.509379 7.859326 29 C 4.207360 7.452436 9.616567 3.511854 6.793275 30 C 5.060505 8.545230 10.632788 2.592412 7.873145 31 C 6.455624 9.673696 11.778168 1.163095 9.187874 32 H 3.327576 4.928618 5.928397 10.927305 2.141987 33 H 2.959961 2.712986 4.211589 9.343067 2.162665 34 H 3.980187 3.297976 3.919005 10.976814 2.202729 35 H 2.758127 5.284285 7.046045 9.258806 2.814118 36 H 4.037992 5.455415 6.747222 11.013854 2.760632 37 H 3.259200 6.373848 7.828277 10.150153 3.496691 38 H 3.739710 1.953630 4.042733 9.569587 1.929142 39 H 5.192917 3.525412 4.780535 11.346981 2.703411 40 H 7.570199 5.852724 5.241183 14.983358 4.725387 41 H 7.517184 5.193806 5.485520 13.818744 4.710447 42 H 6.369780 3.226830 2.152145 12.899141 3.902500 43 H 3.357137 7.250603 8.661643 7.742291 5.762671 44 H 7.132221 2.102473 2.148143 11.956773 4.873180 45 H 4.091610 8.320756 10.051285 5.636789 7.076592 46 H 2.444221 5.663439 7.849671 5.658015 4.701733 47 H 5.835116 9.702636 11.605975 3.487273 8.848410 48 H 4.841730 7.568808 9.783792 3.491764 7.113543 11 12 13 14 15 11 C 0.000000 12 C 2.547118 0.000000 13 C 2.518700 2.522152 0.000000 14 C 1.529638 3.902940 3.069009 0.000000 15 C 1.502228 2.880419 3.850291 2.488073 0.000000 16 C 3.168411 3.068473 1.394822 3.853251 4.482000 17 C 3.549978 3.642846 1.395766 3.601177 4.884318 18 C 3.663611 4.371762 5.852718 4.278177 2.216729 19 C 4.447467 4.371910 2.449428 4.874843 5.822768 20 C 4.729945 4.799960 2.439699 4.669333 6.144050 21 C 4.799387 2.524885 3.396973 5.990171 5.387967 22 C 3.912728 4.484236 6.145724 4.781235 2.437345 23 C 5.070398 5.069182 2.796045 5.194138 6.515623 24 C 4.920590 5.483930 6.970590 5.317222 3.576231 25 C 5.569178 3.463340 4.003439 6.467190 6.132836 26 C 6.151593 6.644113 8.278210 6.580325 4.721842 27 C 5.190717 5.701093 6.951198 5.363761 4.109386 28 C 7.339788 7.762517 9.368961 7.652148 5.968759 29 C 6.551831 6.969429 8.214726 6.629860 5.495026 30 C 7.515409 7.907666 9.344757 7.677388 6.295498 31 C 8.888673 9.227570 10.637516 8.981057 7.706236 32 H 1.095329 2.815802 2.628411 2.157864 2.114898 33 H 2.845607 1.092649 3.454760 4.176903 2.610189 34 H 2.741753 1.088957 2.866733 4.219554 3.051491 35 H 2.160798 4.173316 3.534673 1.090872 2.732498 36 H 2.169515 4.237374 2.696953 1.093255 3.441235 37 H 2.165817 4.704252 4.013094 1.093147 2.734702 38 H 3.223480 2.413264 2.709773 3.774832 3.728319 39 H 3.727203 3.887337 2.128963 3.585364 4.897908 40 H 5.167370 5.049527 3.426717 5.667195 6.473928 41 H 5.610809 5.714728 3.426387 5.366752 6.999432 42 H 4.960741 2.863737 3.701995 6.235231 5.548616 43 H 4.950114 5.345793 7.143926 5.831279 3.498591 44 H 6.420031 4.446008 4.796330 7.181296 6.979334 45 H 6.339318 6.843970 8.563889 6.879162 4.850088 46 H 4.531424 5.076706 6.085951 4.612486 3.697343 47 H 8.283435 8.680585 10.363714 8.624402 6.868939 48 H 7.015929 7.390439 8.451690 6.966382 6.128711 16 17 18 19 20 16 C 0.000000 17 C 2.373739 0.000000 18 C 6.607990 6.747349 0.000000 19 C 1.385568 2.785570 7.971565 0.000000 20 C 2.760829 1.391666 8.091361 2.427625 0.000000 21 C 3.417198 4.103830 6.807873 4.130265 4.723723 22 C 6.633717 7.237404 1.373183 7.994903 8.514932 23 C 2.370803 2.388325 8.606404 1.388919 1.387977 24 C 7.865152 7.703645 1.467805 9.218399 9.079863 25 C 4.582591 4.099721 7.261257 5.181132 4.747059 26 C 9.092612 9.071447 2.508774 10.460338 10.444097 27 C 8.030568 7.448678 2.476563 9.331233 8.825797 28 C 10.275567 10.049383 3.777755 11.633853 11.432996 29 C 9.344906 8.606012 3.756577 10.625759 9.969500 30 C 10.392736 9.845528 4.267535 11.713209 11.222277 31 C 11.731297 11.053825 5.696823 13.035211 12.418187 32 H 2.754045 3.835835 4.316413 3.981580 4.806955 33 H 4.122583 4.470538 3.576203 5.447884 5.721539 34 H 2.914129 4.171950 4.665170 4.198030 5.169084 35 H 4.575878 3.812397 4.067592 5.600027 4.977805 36 H 3.399727 2.967771 5.339089 4.184389 3.826452 37 H 4.577054 4.602315 4.331059 5.543178 5.560912 38 H 3.984055 2.882591 4.847187 5.034280 4.194036 39 H 3.353123 1.084445 6.519981 3.869930 2.151207 40 H 2.154533 3.869318 8.638071 1.083792 3.413617 41 H 3.845287 2.167313 8.855239 3.403045 1.084565 42 H 3.320419 4.597820 7.070781 3.958635 5.097474 43 H 7.550594 8.273176 2.218364 8.902955 9.538861 44 H 5.464004 4.625844 7.983056 5.940732 5.159660 45 H 9.235537 9.481434 2.741136 10.607385 10.829543 46 H 7.247051 6.471906 2.660822 8.502514 7.838262 47 H 11.219629 11.088390 4.657045 12.587218 12.470987 48 H 9.670056 8.673497 4.626601 10.893213 10.000706 21 22 23 24 25 21 C 0.000000 22 C 6.829431 0.000000 23 C 4.713194 8.822870 0.000000 24 C 7.815430 2.537918 9.737217 0.000000 25 C 2.086973 7.640458 5.231053 7.968279 0.000000 26 C 8.917572 3.035372 11.051387 1.402877 9.143506 27 C 7.919525 3.766426 9.657647 1.403077 7.714344 28 C 9.954417 4.416509 12.138672 2.424501 9.966856 29 C 9.067971 4.950272 10.879313 2.424608 8.669066 30 C 10.025594 5.215749 12.064656 2.800011 9.754342 31 C 11.255584 6.621423 13.323844 4.229328 10.833157 32 H 4.794853 4.236004 4.840837 5.688538 5.922426 33 H 3.252640 3.763320 6.105226 4.577654 3.887584 34 H 2.649060 4.456871 5.153411 5.924514 4.131685 35 H 6.297643 4.863585 5.741088 4.854756 6.446503 36 H 5.964947 5.804038 4.338247 6.371792 6.410844 37 H 6.875240 4.702623 5.954701 5.379270 7.495109 38 H 3.676759 5.577991 5.087433 5.513373 3.139381 39 H 4.575439 7.201784 3.376996 7.304220 4.136881 40 H 4.611821 8.511838 2.163334 9.949840 5.906714 41 H 5.541822 9.383776 2.145451 9.744815 5.234371 42 H 1.080808 6.889385 4.799816 8.197941 3.146937 43 H 7.558627 1.081069 9.793967 2.946641 8.433462 44 H 3.131877 8.475274 5.779073 8.553435 1.081059 45 H 9.110042 2.745820 11.316203 2.163445 9.561217 46 H 7.253880 4.022255 8.733356 2.146482 6.938625 47 H 10.843028 5.084531 13.140605 3.409979 10.914751 48 H 9.361330 5.891424 11.013578 3.410164 8.730001 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385819 2.791757 0.000000 29 C 2.791125 1.386422 2.428705 0.000000 30 C 2.412112 2.412347 1.402819 1.401992 0.000000 31 C 3.718069 3.719531 2.451963 2.453131 1.429318 32 H 6.812769 6.127535 8.077189 7.505806 8.383892 33 H 5.690355 4.832110 6.773193 6.067537 6.938369 34 H 6.973495 6.357842 8.186618 7.667369 8.495844 35 H 6.174772 4.652604 7.111875 5.832469 6.968733 36 H 7.656740 6.333093 8.709085 7.565877 8.673124 37 H 6.515987 5.584999 7.613658 6.829706 7.754302 38 H 6.856327 5.120896 7.694552 6.191271 7.408867 39 H 8.699065 6.870073 9.567975 7.933627 9.231416 40 H 11.135139 10.169947 12.358016 11.492352 12.525586 41 H 11.131719 9.360051 12.045609 10.422527 11.726641 42 H 9.235104 8.464809 10.355045 9.672160 10.556876 43 H 2.934259 4.309045 4.265955 5.311078 5.296428 44 H 9.730969 8.148756 10.445526 8.983743 10.106247 45 H 1.085616 3.405966 2.134699 3.876593 3.391150 46 H 3.394985 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410283 2.157833 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782893 0.000000 33 H 8.250113 3.316135 0.000000 34 H 9.856609 2.586996 1.779318 0.000000 35 H 8.208838 3.061826 4.260697 4.715311 0.000000 36 H 9.947970 2.505959 4.735149 4.531399 1.776324 37 H 9.061629 2.488042 4.899690 4.856966 1.774671 38 H 8.570397 4.032745 2.550158 3.470671 3.470057 39 H 10.370778 4.283743 4.506148 4.628487 3.475054 40 H 13.874461 4.519461 6.127193 4.670300 6.485308 41 H 12.857264 5.782273 6.574381 6.174223 5.530621 42 H 11.835371 4.719780 3.649627 2.548353 6.702752 43 H 6.631394 5.175816 4.582203 5.222824 5.926085 44 H 11.089684 6.855909 4.776305 5.183149 7.044049 45 H 4.584504 6.847580 5.920800 7.007459 6.632461 46 H 4.601719 5.549517 4.321148 5.839511 3.811247 47 H 2.670965 8.961065 7.676691 9.038081 8.127267 48 H 2.672963 8.032919 6.545473 8.189573 6.060360 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967136 4.812263 0.000000 39 H 3.088329 4.639679 2.414612 0.000000 40 H 5.007019 6.211945 6.009338 4.953640 0.000000 41 H 4.482219 6.253644 4.750762 2.505191 4.301127 42 H 6.199980 7.013032 4.499771 5.237895 4.202640 43 H 6.851015 5.680481 6.555415 8.257262 9.353657 44 H 7.085231 8.241513 3.659502 4.497572 6.696848 45 H 7.965954 6.713413 7.401222 9.220226 11.194685 46 H 5.503773 4.985063 4.188991 5.838869 9.392099 47 H 9.694841 8.521687 8.734335 10.631887 13.275118 48 H 7.813085 7.251800 6.267002 7.895826 11.816473 41 42 43 44 45 41 H 0.000000 42 H 6.004487 0.000000 43 H 10.426363 7.552426 0.000000 44 H 5.442984 4.163519 9.270903 0.000000 45 H 11.588517 9.306082 2.292199 10.230975 0.000000 46 H 8.328682 7.862630 4.770675 7.345042 4.296478 47 H 13.103772 11.198974 4.726716 11.402288 2.462744 48 H 10.348060 10.056155 6.330279 8.922829 4.961920 46 47 48 46 H 0.000000 47 H 4.961859 0.000000 48 H 2.488949 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864495 0.0631491 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4981733647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4438251441 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 -0.000002 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2432. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3188 639. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2432. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3427 3153. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000792 -0.000001334 -0.000000314 2 9 0.000000472 -0.000000259 0.000000514 3 9 0.000000882 0.000000996 0.000001084 4 8 -0.000000911 0.000000706 0.000000763 5 7 0.000001879 -0.000000691 0.000000611 6 7 0.000000582 -0.000000384 -0.000001752 7 7 -0.000000658 -0.000000521 0.000000766 8 7 -0.000001155 -0.000000852 0.000000943 9 7 0.000000554 0.000000190 -0.000001283 10 6 0.000000513 0.000000544 -0.000000858 11 6 -0.000000729 -0.000000608 0.000000458 12 6 -0.000000787 -0.000000258 0.000000770 13 6 0.000000585 0.000000264 0.000001132 14 6 -0.000000022 0.000000730 -0.000000561 15 6 -0.000000353 0.000000109 -0.000000138 16 6 -0.000000520 0.000000429 -0.000000457 17 6 -0.000000479 0.000000547 0.000000363 18 6 0.000000116 -0.000000662 -0.000000555 19 6 0.000000971 0.000000270 0.000001150 20 6 0.000000537 0.000001151 0.000000638 21 6 -0.000000287 0.000001304 0.000001333 22 6 -0.000000067 -0.000000393 -0.000000741 23 6 -0.000002198 0.000000474 0.000000156 24 6 -0.000000113 -0.000000269 -0.000000485 25 6 0.000001361 0.000001342 0.000002128 26 6 -0.000000270 -0.000000997 -0.000000503 27 6 0.000000079 -0.000000283 -0.000000558 28 6 0.000001074 -0.000000487 -0.000000953 29 6 -0.000000524 0.000000197 -0.000001256 30 6 -0.000000039 -0.000000208 -0.000000651 31 6 -0.000001039 -0.000000956 -0.000000385 32 1 0.000000063 -0.000000042 -0.000000653 33 1 0.000000315 -0.000000497 0.000000196 34 1 0.000000710 -0.000000133 0.000000643 35 1 -0.000000435 0.000000321 -0.000000615 36 1 -0.000000416 0.000000547 -0.000000436 37 1 -0.000000366 0.000000184 -0.000000637 38 1 -0.000000215 0.000000067 0.000000360 39 1 -0.000000449 0.000000885 0.000000205 40 1 -0.000000215 0.000000226 0.000000324 41 1 -0.000000481 0.000001190 0.000000635 42 1 0.000000996 -0.000000571 0.000001032 43 1 0.000000108 -0.000001220 -0.000000672 44 1 0.000000312 0.000000396 0.000001499 45 1 0.000000254 -0.000000852 -0.000001243 46 1 -0.000000254 0.000000088 -0.000000309 47 1 0.000000000 -0.000000842 -0.000001290 48 1 -0.000000177 0.000000164 -0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002198 RMS 0.000000747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001189 RMS 0.000000260 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.16D-10 DEPred=-1.53D-10 R= 7.60D-01 Trust test= 7.60D-01 RLast= 2.18D-04 DXMaxT set to 1.94D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00145 0.00302 0.00363 0.00530 0.00696 Eigenvalues --- 0.00905 0.00991 0.01282 0.01359 0.01509 Eigenvalues --- 0.01774 0.01812 0.01863 0.02022 0.02046 Eigenvalues --- 0.02060 0.02122 0.02129 0.02164 0.02168 Eigenvalues --- 0.02172 0.02181 0.02198 0.02201 0.02204 Eigenvalues --- 0.02223 0.02243 0.02248 0.02253 0.02266 Eigenvalues --- 0.02443 0.02487 0.02510 0.02796 0.03886 Eigenvalues --- 0.04372 0.04875 0.05245 0.05437 0.05650 Eigenvalues --- 0.05673 0.05703 0.05889 0.06496 0.06706 Eigenvalues --- 0.07385 0.07917 0.08324 0.09213 0.12724 Eigenvalues --- 0.14719 0.15586 0.15907 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16071 0.16143 0.16481 0.16686 0.17093 Eigenvalues --- 0.17340 0.19268 0.20446 0.22014 0.22248 Eigenvalues --- 0.22710 0.22758 0.23422 0.23892 0.24125 Eigenvalues --- 0.24442 0.24793 0.24883 0.24990 0.25015 Eigenvalues --- 0.25258 0.25377 0.25883 0.26389 0.27577 Eigenvalues --- 0.27686 0.28790 0.29569 0.31090 0.31595 Eigenvalues --- 0.32709 0.33284 0.34269 0.34433 0.34469 Eigenvalues --- 0.34476 0.34568 0.34745 0.34850 0.35337 Eigenvalues --- 0.35346 0.35416 0.35457 0.35489 0.35559 Eigenvalues --- 0.35572 0.35899 0.35964 0.36048 0.36177 Eigenvalues --- 0.37045 0.41251 0.41549 0.42373 0.42850 Eigenvalues --- 0.43661 0.44710 0.44978 0.45569 0.46073 Eigenvalues --- 0.46521 0.46767 0.47166 0.47418 0.47638 Eigenvalues --- 0.48467 0.49022 0.49585 0.49774 0.52147 Eigenvalues --- 0.53023 0.53785 0.56210 0.56909 0.60601 Eigenvalues --- 0.63973 0.65775 1.26895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-6.42965072D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.44994181D-03 Quartic linear search produced a step of -0.12041. Iteration 1 RMS(Cart)= 0.00003699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 -0.00000 -0.00000 3.30865 R2 3.23893 -0.00000 -0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53421 -0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65922 -0.00000 -0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 -0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 -0.00000 0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 -0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 -0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 -0.00000 0.00000 0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 -0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 -0.00000 0.00000 0.00000 2.19793 R16 2.94198 0.00000 0.00000 -0.00000 -0.00000 2.94198 R17 2.92831 0.00000 -0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 -0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 -0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 -0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 -0.00000 0.00000 0.00000 2.05783 R24 2.63583 -0.00000 -0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 -0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 -0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 -0.00000 0.00000 0.00000 2.59494 R33 2.77375 -0.00000 -0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 -0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 -0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 -0.00000 0.00000 0.00000 2.65105 R41 2.65143 -0.00000 -0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 -0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 -0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 -0.00000 0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 -0.00000 -0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 -0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 -0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87887 0.00000 0.00000 0.00000 0.00000 1.87887 A10 1.90026 -0.00000 -0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 -0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 -0.00000 -0.00000 -0.00000 1.90713 A14 1.91768 0.00000 0.00000 -0.00000 -0.00000 1.91768 A15 1.93929 -0.00000 -0.00000 0.00000 0.00000 1.93929 A16 1.94442 0.00000 -0.00000 0.00000 0.00000 1.94442 A17 1.85756 -0.00000 -0.00000 0.00000 0.00000 1.85756 A18 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A19 1.91059 0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88477 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 -0.00000 -0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 -0.00000 0.00000 0.00000 1.90278 A23 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A24 1.89602 -0.00000 0.00000 -0.00000 -0.00000 1.89602 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90753 -0.00000 -0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 -0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 -0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 -0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 -0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 -0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 -0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 -0.00000 0.00000 0.00000 2.04550 A41 2.15579 0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 -0.00000 0.00000 2.13190 A43 2.05466 0.00000 0.00000 -0.00000 0.00000 2.05466 A44 2.09660 -0.00000 -0.00000 0.00000 -0.00000 2.09660 A45 2.00157 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 -0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 -0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 -0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06748 0.00000 0.00000 -0.00000 -0.00000 2.06748 A52 2.12328 -0.00000 -0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 -0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 -0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 -0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25075 0.00000 -0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 -0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 -0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 -0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 -0.00000 0.00000 0.00000 2.00544 A67 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 -0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 -0.00000 0.00000 0.00000 2.10797 A70 2.09853 0.00000 -0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 -0.00000 0.00000 0.00000 2.10450 A75 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 -0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 -0.00000 0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 -0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 -0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 -0.00000 0.00000 0.00000 2.09596 A84 3.14069 0.00000 -0.00000 0.00000 0.00000 3.14069 A85 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00001 0.00001 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D3 -0.00480 -0.00000 -0.00000 -0.00001 -0.00001 -0.00481 D4 3.12486 -0.00000 -0.00000 0.00001 0.00000 3.12486 D5 -2.84283 -0.00000 0.00000 -0.00000 -0.00000 -2.84283 D6 -0.75876 -0.00000 0.00000 -0.00000 -0.00000 -0.75876 D7 1.35411 -0.00000 0.00000 -0.00000 -0.00000 1.35410 D8 3.00364 0.00000 0.00000 -0.00001 -0.00001 3.00363 D9 0.01503 0.00000 0.00000 0.00001 0.00001 0.01504 D10 -1.01686 0.00000 -0.00000 0.00000 0.00000 -1.01686 D11 1.05959 -0.00000 -0.00000 -0.00000 -0.00000 1.05959 D12 3.12966 -0.00000 -0.00000 0.00000 0.00000 3.12966 D13 1.93621 0.00000 0.00000 -0.00002 -0.00001 1.93619 D14 -2.27052 -0.00000 0.00000 -0.00002 -0.00002 -2.27054 D15 -0.20046 -0.00000 0.00000 -0.00002 -0.00002 -0.20047 D16 -0.02250 0.00000 0.00000 0.00001 0.00001 -0.02249 D17 3.12512 -0.00000 -0.00000 -0.00000 -0.00000 3.12512 D18 -2.99063 0.00000 -0.00000 0.00002 0.00002 -2.99061 D19 0.15699 0.00000 -0.00000 0.00002 0.00001 0.15700 D20 -0.00411 -0.00000 -0.00000 -0.00001 -0.00001 -0.00412 D21 3.12129 -0.00000 -0.00000 0.00000 -0.00000 3.12129 D22 0.00027 0.00000 -0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 0.00000 -3.12614 D24 -0.00320 -0.00000 -0.00000 -0.00002 -0.00002 -0.00322 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 -0.00000 -0.00001 -0.00002 0.01893 D27 -3.12899 -0.00000 0.00000 -0.00001 -0.00001 -3.12900 D28 -0.00969 0.00000 0.00000 0.00002 0.00002 -0.00967 D29 3.13964 0.00000 -0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 -0.00000 0.00001 0.00000 -0.91612 D31 1.23792 -0.00000 -0.00000 0.00001 0.00000 1.23793 D32 -2.99483 0.00000 -0.00000 0.00001 0.00001 -2.99482 D33 -2.98587 0.00000 -0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 -0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 -0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 -0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 -0.00000 0.00000 0.00000 -2.94014 D38 -0.88971 -0.00000 -0.00000 0.00000 0.00000 -0.88971 D39 1.24370 -0.00000 -0.00000 0.00000 0.00000 1.24370 D40 -0.83690 -0.00000 0.00000 0.00000 0.00000 -0.83690 D41 -2.94570 -0.00000 0.00000 0.00000 0.00000 -2.94570 D42 -2.98290 0.00000 0.00000 0.00000 0.00000 -2.98289 D43 1.21969 0.00000 0.00000 0.00000 0.00001 1.21970 D44 -0.88911 0.00000 0.00000 0.00000 0.00000 -0.88911 D45 -0.88092 -0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96152 0.00000 0.00000 0.00000 0.00000 -2.96151 D47 1.21287 0.00000 0.00000 0.00000 0.00000 1.21287 D48 -3.04499 0.00000 0.00000 0.00000 0.00000 -3.04499 D49 0.08917 0.00000 0.00000 -0.00000 0.00000 0.08917 D50 1.16893 0.00000 0.00000 -0.00000 0.00000 1.16893 D51 -1.98010 0.00000 0.00000 -0.00000 -0.00000 -1.98010 D52 -0.94241 -0.00000 0.00000 -0.00000 0.00000 -0.94241 D53 2.19174 -0.00000 0.00000 -0.00000 -0.00000 2.19174 D54 1.11657 0.00000 -0.00000 0.00001 0.00001 1.11657 D55 -0.98085 0.00000 -0.00000 0.00001 0.00001 -0.98084 D56 -3.07543 0.00000 -0.00000 0.00001 0.00001 -3.07542 D57 -1.04855 -0.00000 -0.00000 0.00001 0.00001 -1.04855 D58 3.13722 -0.00000 -0.00000 0.00001 0.00001 3.13723 D59 1.04264 0.00000 -0.00000 0.00001 0.00001 1.04265 D60 -3.11998 -0.00000 -0.00000 0.00001 0.00001 -3.11998 D61 1.06579 -0.00000 -0.00000 0.00001 0.00001 1.06580 D62 -1.02879 0.00000 -0.00000 0.00001 0.00001 -1.02878 D63 1.88658 0.00000 -0.00000 0.00002 0.00002 1.88660 D64 -1.23760 -0.00000 -0.00000 0.00001 0.00001 -1.23759 D65 -2.23445 0.00000 -0.00000 0.00003 0.00002 -2.23443 D66 0.92456 -0.00000 -0.00000 0.00001 0.00001 0.92457 D67 -0.14731 0.00000 -0.00000 0.00002 0.00002 -0.14729 D68 3.01170 -0.00000 -0.00000 0.00001 0.00001 3.01170 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D70 3.12959 0.00000 0.00000 -0.00000 -0.00000 3.12959 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13203 -0.00000 -0.00000 0.00000 0.00000 -3.13203 D74 0.01663 -0.00000 -0.00000 0.00000 0.00000 0.01663 D75 0.00257 0.00000 -0.00000 0.00000 0.00000 0.00257 D76 -3.13194 0.00000 -0.00000 0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 -0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00001 0.00001 0.00369 D86 -3.12475 -0.00000 0.00000 -0.00001 -0.00001 -3.12475 D87 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D88 0.00028 -0.00000 0.00000 -0.00001 -0.00001 0.00028 D89 -2.95813 -0.00000 0.00001 -0.00008 -0.00007 -2.95820 D90 0.18632 -0.00000 0.00001 -0.00008 -0.00007 0.18625 D91 0.20063 -0.00000 0.00001 -0.00009 -0.00007 0.20056 D92 -2.93810 -0.00000 0.00001 -0.00009 -0.00007 -2.93818 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 0.00000 -0.00000 0.00000 0.00000 0.00087 D95 -0.00242 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02617 -0.00000 0.00000 -0.00001 -0.00001 0.02616 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11827 0.00000 0.00000 -0.00001 -0.00001 -3.11828 D105 3.13128 0.00000 -0.00000 0.00000 0.00000 3.13128 D106 -0.00707 0.00000 -0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 -0.00000 -0.00000 0.00000 0.00000 -0.00754 D108 3.13730 -0.00000 -0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 -0.00000 0.00000 0.00000 -0.00434 D110 -3.13919 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 -0.00000 -0.00000 0.00001 0.00001 3.12314 D112 -0.01172 0.00000 -0.00000 0.00000 0.00000 -0.01171 D113 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 -0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 -0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 -0.00000 0.00000 0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 -0.00000 -0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-7.196956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748113 -1.666387 2.622484 2 9 0 -3.555392 -0.966424 1.769299 3 9 0 -6.962349 -0.892089 -1.447309 4 8 0 -0.771059 0.250073 -1.225949 5 7 0 -2.107271 1.983593 0.748195 6 7 0 1.548470 -1.080832 0.259663 7 7 0 -1.831371 2.689204 -0.369703 8 7 0 -3.692589 3.487804 0.625239 9 7 0 8.588993 0.983292 -1.724620 10 6 0 -1.492579 -0.226771 -0.115887 11 6 0 -0.878230 -1.597570 0.293019 12 6 0 -1.353529 0.788745 1.046279 13 6 0 -2.971507 -0.419554 -0.464815 14 6 0 -0.803515 -2.546928 -0.904031 15 6 0 0.481438 -1.427284 0.908646 16 6 0 -3.932298 -0.775429 0.481632 17 6 0 -3.422686 -0.232982 -1.772405 18 6 0 2.645156 -0.978024 1.082930 19 6 0 -5.275449 -0.939929 0.183840 20 6 0 -4.760333 -0.388423 -2.123509 21 6 0 -3.225075 2.461908 1.316249 22 6 0 2.398288 -1.257615 2.404488 23 6 0 -5.667552 -0.739270 -1.133388 24 6 0 3.930247 -0.573914 0.500102 25 6 0 -2.810265 3.580036 -0.396401 26 6 0 5.129165 -0.655889 1.223939 27 6 0 3.962931 -0.088690 -0.815996 28 6 0 6.328584 -0.255236 0.657047 29 6 0 5.157613 0.313187 -1.393400 30 6 0 6.348390 0.233692 -0.657662 31 6 0 7.583514 0.646785 -1.246536 32 1 0 -1.543340 -2.020644 1.053533 33 1 0 -0.298599 1.051306 1.156138 34 1 0 -1.723751 0.385132 1.987480 35 1 0 -0.125574 -2.143556 -1.657483 36 1 0 -1.792210 -2.676865 -1.352143 37 1 0 -0.433356 -3.525614 -0.587602 38 1 0 -0.968619 1.203475 -1.299716 39 1 0 -2.689905 0.035165 -2.525498 40 1 0 -5.988762 -1.212163 0.953046 41 1 0 -5.102141 -0.241711 -3.142295 42 1 0 -3.647384 2.040669 2.217559 43 1 0 3.080212 -1.234581 3.243034 44 1 0 -2.879132 4.322342 -1.179298 45 1 0 5.130938 -1.048469 2.236084 46 1 0 3.033740 -0.030971 -1.373096 47 1 0 7.253812 -0.322674 1.220345 48 1 0 5.177813 0.690899 -2.410748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442750 0.000000 3 F 8.752941 4.686091 0.000000 4 O 4.559730 4.266601 6.299652 0.000000 5 N 4.998853 3.441266 6.054880 2.947508 0.000000 6 N 2.562492 5.323673 8.682363 3.059177 4.795186 7 N 5.880314 4.572877 6.349318 2.794062 1.350446 8 N 7.090452 4.600853 5.845532 4.737630 2.188836 9 N 9.348664 12.786515 15.666467 9.401960 11.023859 10 C 3.819931 2.890712 5.668661 1.407199 2.451570 11 C 2.841854 3.121689 6.367335 2.394271 3.813457 12 C 3.595691 2.907160 6.364123 2.406753 1.443829 13 C 4.992152 2.373027 4.137077 2.422745 2.827263 14 C 3.952115 4.149400 6.400382 2.815652 4.995524 15 C 1.750865 4.153205 7.826041 2.989777 4.285001 16 C 5.223341 1.355220 3.593833 3.736431 3.318733 17 C 6.226175 3.619284 3.615152 2.750106 3.605128 18 C 2.538276 6.238432 9.935474 4.302286 5.609704 19 C 6.538962 2.339440 2.347034 4.867560 4.347739 20 C 7.382453 4.115813 2.357923 4.138550 4.572952 21 C 5.876673 3.473877 5.731820 4.168595 1.341997 22 C 1.713970 5.994545 10.128745 5.049550 5.792132 23 C 7.491787 3.597000 1.341044 4.996300 4.861064 24 C 3.977936 7.602612 11.069882 5.075478 6.561556 25 C 7.021444 5.090754 6.192262 3.991888 2.086368 26 C 4.708572 8.707203 12.385317 6.452546 7.717461 27 C 4.964607 7.998709 10.972955 4.763767 6.602151 28 C 6.082429 9.971754 13.471555 7.362468 8.728362 29 C 6.284085 9.357165 12.179864 5.931372 7.755980 30 C 6.762600 10.267197 13.381581 7.142113 8.748531 31 C 8.187966 11.652165 14.628417 8.364012 9.983853 32 H 2.799619 2.381607 6.074002 3.308869 4.055264 33 H 3.260618 3.879936 7.413520 2.557251 2.075300 34 H 3.274457 2.286748 6.393120 3.354399 2.058639 35 H 4.394216 4.989201 6.953548 2.516412 5.171825 36 H 4.824103 3.972130 5.470358 3.102521 5.121577 37 H 3.893231 4.674564 7.092412 3.844130 5.910813 38 H 5.154312 4.562753 6.351219 0.976447 2.469626 39 H 6.420044 4.494166 4.502896 2.327442 3.853947 40 H 6.955489 2.578361 2.609985 5.840426 5.031978 41 H 8.335937 5.200134 2.599296 4.761566 5.390468 42 H 5.764254 3.041712 5.746418 4.830862 2.129374 43 H 2.451576 6.802577 11.089168 6.083444 6.594759 44 H 7.967140 6.092832 6.628332 4.585796 3.127418 45 H 4.443004 8.699250 12.642762 6.964585 7.987420 46 H 4.885011 7.359781 10.033385 3.818001 5.915094 47 H 6.789380 10.842263 14.475492 8.408980 9.652547 48 H 7.107212 9.822850 12.280782 6.081707 8.045025 6 7 8 9 10 6 N 0.000000 7 N 5.102216 0.000000 8 N 6.962384 2.256503 0.000000 9 N 7.600458 10.645652 12.752713 0.000000 10 C 3.180949 2.946542 4.380340 10.280582 0.000000 11 C 2.481331 4.441184 5.821685 10.017985 1.556830 12 C 3.540576 2.417661 3.596303 10.323249 1.549593 13 C 4.625186 3.312602 4.120149 11.713250 1.531713 14 C 3.005903 5.362749 6.863192 10.067523 2.545410 15 C 1.296058 4.891700 6.454526 8.858748 2.527378 16 C 5.493756 4.140333 4.272381 12.835239 2.571047 17 C 5.436961 3.610959 4.434613 12.073195 2.543502 18 C 1.375157 5.966406 7.766603 6.859905 4.372916 19 C 6.825795 5.033756 4.722828 14.126704 3.861158 20 C 6.779375 4.596351 4.870403 13.425543 3.838606 21 C 6.037724 2.199207 1.322319 12.288425 3.504504 22 C 2.313810 6.415882 7.923605 7.771488 4.749082 23 C 7.357189 5.201340 4.986121 14.372399 4.327628 24 C 2.446965 6.678379 8.638336 5.392420 5.468728 25 C 6.415036 1.323831 1.353052 11.766492 4.038163 26 C 3.732530 7.885328 9.764834 4.832321 6.769547 27 C 2.823298 6.441258 8.571783 4.834790 5.501982 28 C 4.867136 8.735491 10.697442 3.509379 7.859314 29 C 4.207353 7.452470 9.616610 3.511853 6.793280 30 C 5.060503 8.545230 10.632796 2.592412 7.873141 31 C 6.455622 9.673695 11.778176 1.163095 9.187869 32 H 3.327577 4.928614 5.928381 10.927303 2.141986 33 H 2.959957 2.712986 4.211596 9.343056 2.162664 34 H 3.980180 3.297976 3.919005 10.976801 2.202730 35 H 2.758125 5.284287 7.046036 9.258799 2.814122 36 H 4.037993 5.455403 6.747193 11.013849 2.760628 37 H 3.259210 6.373844 7.828257 10.150163 3.496689 38 H 3.739714 1.953626 4.042725 9.569585 1.929142 39 H 5.192918 3.525402 4.780506 11.346977 2.703410 40 H 7.570198 5.852712 5.241141 14.983353 4.725387 41 H 7.517185 5.193791 5.485474 13.818740 4.710447 42 H 6.369774 3.226829 2.152144 12.899137 3.902491 43 H 3.357138 7.250628 8.661675 7.742300 5.762677 44 H 7.132220 2.102471 2.148143 11.956777 4.873171 45 H 4.091621 8.320701 10.051230 5.636788 7.076576 46 H 2.444205 5.663519 7.849753 5.658015 4.701752 47 H 5.835122 9.702588 11.605929 3.487273 8.848394 48 H 4.841721 7.568867 9.783861 3.491763 7.113553 11 12 13 14 15 11 C 0.000000 12 C 2.547118 0.000000 13 C 2.518698 2.522151 0.000000 14 C 1.529638 3.902941 3.069010 0.000000 15 C 1.502228 2.880422 3.850291 2.488072 0.000000 16 C 3.168410 3.068472 1.394823 3.853253 4.481999 17 C 3.549976 3.642845 1.395766 3.601177 4.884319 18 C 3.663611 4.371761 5.852718 4.278178 2.216729 19 C 4.447465 4.371908 2.449428 4.874844 5.822766 20 C 4.729943 4.799958 2.439699 4.669334 6.144050 21 C 4.799379 2.524885 3.396956 5.990162 5.387967 22 C 3.912728 4.484245 6.145725 4.781231 2.437344 23 C 5.070397 5.069179 2.796045 5.194140 6.515623 24 C 4.920590 5.483925 6.970588 5.317224 3.576232 25 C 5.569171 3.463338 4.003424 6.467181 6.132838 26 C 6.151599 6.644083 8.278202 6.580347 4.721846 27 C 5.190710 5.701114 6.951203 5.363738 4.109382 28 C 7.339792 7.762490 9.368952 7.652166 5.968762 29 C 6.551825 6.969445 8.214729 6.629840 5.495023 30 C 7.515408 7.907658 9.344752 7.677388 6.295498 31 C 8.888671 9.227561 10.637510 8.981056 7.706235 32 H 1.095329 2.815804 2.628408 2.157864 2.114898 33 H 2.845609 1.092649 3.454758 4.176904 2.610195 34 H 2.741753 1.088957 2.866735 4.219556 3.051490 35 H 2.160798 4.173319 3.534681 1.090872 2.732495 36 H 2.169515 4.237372 2.696950 1.093255 3.441235 37 H 2.165816 4.704251 4.013090 1.093147 2.734702 38 H 3.223481 2.413266 2.709768 3.774832 3.728327 39 H 3.727201 3.887336 2.128963 3.585363 4.897909 40 H 5.167370 5.049527 3.426717 5.667197 6.473927 41 H 5.610807 5.714726 3.426387 5.366753 6.999432 42 H 4.960731 2.863736 3.701978 6.235220 5.548614 43 H 4.950112 5.345806 7.143929 5.831272 3.498590 44 H 6.420022 4.446005 4.796311 7.181284 6.979336 45 H 6.339331 6.843924 8.563878 6.879203 4.850098 46 H 4.531410 5.076754 6.085964 4.612438 3.697335 47 H 8.283442 8.680546 10.363701 8.624431 6.868943 48 H 7.015918 7.390469 8.451696 6.966348 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373739 0.000000 18 C 6.607988 6.747350 0.000000 19 C 1.385567 2.785570 7.971562 0.000000 20 C 2.760829 1.391666 8.091362 2.427625 0.000000 21 C 3.417177 4.103811 6.807877 4.130240 4.723699 22 C 6.633716 7.237406 1.373183 7.994901 8.514934 23 C 2.370803 2.388325 8.606404 1.388920 1.387977 24 C 7.865148 7.703645 1.467805 9.218396 9.079863 25 C 4.582573 4.099702 7.261264 5.181110 4.747034 26 C 9.092602 9.071443 2.508776 10.460329 10.444094 27 C 8.030572 7.448683 2.476563 9.331235 8.825801 28 C 10.275557 10.049378 3.777756 11.633843 11.432992 29 C 9.344908 8.606014 3.756578 10.625760 9.969502 30 C 10.392731 9.845525 4.267536 11.713204 11.222275 31 C 11.731291 11.053821 5.696823 13.035205 12.418184 32 H 2.754042 3.835831 4.316413 3.981576 4.806951 33 H 4.122582 4.470534 3.576204 5.447882 5.721536 34 H 2.914131 4.171952 4.665164 4.198032 5.169086 35 H 4.575885 3.812407 4.067588 5.600035 4.977816 36 H 3.399730 2.967766 5.339088 4.184392 3.826450 37 H 4.577048 4.602312 4.331065 5.543172 5.560908 38 H 3.984051 2.882584 4.847196 5.034274 4.194028 39 H 3.353123 1.084445 6.519983 3.869930 2.151207 40 H 2.154533 3.869318 8.638069 1.083792 3.413616 41 H 3.845288 2.167313 8.855241 3.403045 1.084565 42 H 3.320396 4.597803 7.070782 3.958608 5.097452 43 H 7.550593 8.273180 2.218365 8.902953 9.538863 44 H 5.463984 4.625819 7.983064 5.940705 5.159628 45 H 9.235523 9.481428 2.741138 10.607374 10.829540 46 H 7.247062 6.471915 2.660821 8.502522 7.838269 47 H 11.219614 11.088382 4.657046 12.587206 12.470981 48 H 9.670062 8.673501 4.626602 10.893217 10.000709 21 22 23 24 25 21 C 0.000000 22 C 6.829446 0.000000 23 C 4.713168 8.822869 0.000000 24 C 7.815430 2.537919 9.737216 0.000000 25 C 2.086971 7.640476 5.231027 7.968282 0.000000 26 C 8.917539 3.035368 11.051382 1.402877 9.143474 27 C 7.919561 3.766432 9.657650 1.403077 7.714389 28 C 9.954387 4.416508 12.138666 2.424502 9.966827 29 C 9.068002 4.950278 10.879314 2.424609 8.669106 30 C 10.025593 5.215752 12.064652 2.800011 9.754345 31 C 11.255583 6.621426 13.323840 4.229328 10.833159 32 H 4.794843 4.236003 4.840833 5.688538 5.922417 33 H 3.252644 3.763336 6.105223 4.577648 3.887585 34 H 2.649061 4.456873 5.153413 5.924504 4.131684 35 H 6.297641 4.863577 5.741098 4.854753 6.446503 36 H 5.964931 5.804035 4.338248 6.371791 6.410826 37 H 6.875228 4.702619 5.954696 5.379280 7.495100 38 H 3.676754 5.578006 5.087426 5.513378 3.139376 39 H 4.575424 7.201788 3.376996 7.304221 4.136865 40 H 4.611798 8.511836 2.163333 9.949837 5.906693 41 H 5.541800 9.383778 2.145451 9.744816 5.234346 42 H 1.080808 6.889396 4.799791 8.197938 3.146935 43 H 7.558649 1.081069 9.793967 2.946645 8.433490 44 H 3.131876 8.475294 5.779041 8.553441 1.081059 45 H 9.109983 2.745811 11.316198 2.163445 9.561158 46 H 7.253949 4.022263 8.733363 2.146481 6.938710 47 H 10.842978 5.084529 13.140596 3.409980 10.914700 48 H 9.361384 5.891432 11.013581 3.410165 8.730069 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385819 2.791757 0.000000 29 C 2.791125 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402820 1.401991 0.000000 31 C 3.718069 3.719531 2.451962 2.453131 1.429318 32 H 6.812776 6.127529 8.077194 7.505800 8.383891 33 H 5.690319 4.832137 6.773161 6.067555 6.938360 34 H 6.973462 6.357856 8.186588 7.667379 8.495833 35 H 6.174789 4.652574 7.111888 5.832443 6.968728 36 H 7.656760 6.333068 8.709100 7.565855 8.673121 37 H 6.516029 5.584975 7.613695 6.829688 7.754313 38 H 6.856313 5.120924 7.694539 6.191293 7.408869 39 H 8.699062 6.870077 9.567971 7.933630 9.231414 40 H 11.135130 10.169951 12.358007 11.492353 12.525582 41 H 11.131718 9.360054 12.045607 10.422528 11.726639 42 H 9.235070 8.464840 10.355014 9.672187 10.556873 43 H 2.934253 4.309058 4.265954 5.311092 5.296437 44 H 9.730938 8.148805 10.445498 8.983787 10.106252 45 H 1.085616 3.405967 2.134697 3.876593 3.391150 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150621 3.877026 1.085311 3.410283 2.157833 48 H 3.876487 2.151030 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250102 3.316140 0.000000 34 H 9.856597 2.586999 1.779318 0.000000 35 H 8.208832 3.061826 4.260698 4.715314 0.000000 36 H 9.947965 2.505961 4.735146 4.531401 1.776324 37 H 9.061640 2.488036 4.899692 4.856964 1.774671 38 H 8.570397 4.032745 2.550157 3.470673 3.470063 39 H 10.370774 4.283740 4.506144 4.628489 3.475063 40 H 13.874456 4.519459 6.127193 4.670303 6.485316 41 H 12.857261 5.782269 6.574377 6.174224 5.530633 42 H 11.835368 4.719769 3.649632 2.548353 6.702748 43 H 6.631403 5.175814 4.582224 5.222829 5.926075 44 H 11.089689 6.855899 4.776305 5.183147 7.044045 45 H 4.584502 6.847594 5.920744 7.007408 6.632496 46 H 4.601719 5.549504 4.321207 5.839549 3.811188 47 H 2.670965 8.961073 7.676644 9.038038 8.127291 48 H 2.672963 8.032908 6.545507 8.189597 6.060319 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812265 0.000000 39 H 3.088320 4.639677 2.414605 0.000000 40 H 5.007024 6.211939 6.009333 4.953640 0.000000 41 H 4.482216 6.253641 4.750754 2.505191 4.301126 42 H 6.199965 7.013017 4.499767 5.237882 4.202614 43 H 6.851010 5.680472 6.555435 8.257268 9.353654 44 H 7.085208 8.241501 3.659493 4.497549 6.696823 45 H 7.965992 6.713480 7.401198 9.220223 11.194673 46 H 5.503725 4.985006 4.189047 5.838879 9.392108 47 H 9.694867 8.521740 8.734312 10.631881 13.275105 48 H 7.813047 7.251763 6.267037 7.895831 11.816478 41 42 43 44 45 41 H 0.000000 42 H 6.004466 0.000000 43 H 10.426366 7.552444 0.000000 44 H 5.442950 4.163517 9.270933 0.000000 45 H 11.588517 9.306022 2.292174 10.230917 0.000000 46 H 8.328687 7.862691 4.770691 7.345130 4.296478 47 H 13.103769 11.198924 4.726710 11.402237 2.462743 48 H 10.348062 10.056202 6.330297 8.922904 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488949 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864499 0.0631492 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4989213828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4445731075 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000001 -0.000003 0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2604 193. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000378 -0.000000189 -0.000000048 2 9 0.000000304 -0.000000205 0.000000392 3 9 0.000000465 0.000000995 0.000000936 4 8 -0.000000266 0.000000510 0.000000809 5 7 0.000001400 -0.000000405 0.000000846 6 7 -0.000000119 0.000000048 -0.000001073 7 7 -0.000000312 0.000001075 0.000002069 8 7 0.000001146 0.000000784 0.000002444 9 7 0.000000250 0.000000026 -0.000001113 10 6 0.000000167 0.000000705 -0.000000964 11 6 -0.000000199 -0.000001020 0.000000436 12 6 -0.000000302 -0.000000418 0.000000872 13 6 0.000000026 0.000000020 0.000001315 14 6 -0.000000208 0.000000764 -0.000000474 15 6 0.000000001 -0.000000711 -0.000000955 16 6 -0.000000075 0.000000353 -0.000000383 17 6 -0.000000532 0.000000629 0.000000234 18 6 0.000000431 -0.000000287 -0.000000465 19 6 0.000000497 0.000000294 0.000000841 20 6 0.000000487 0.000001138 0.000000494 21 6 -0.000001027 -0.000000188 0.000000836 22 6 0.000000041 -0.000001187 -0.000000954 23 6 -0.000001684 0.000000408 0.000000595 24 6 -0.000000127 -0.000000249 -0.000000563 25 6 -0.000000117 -0.000000268 -0.000000535 26 6 -0.000000327 -0.000000984 -0.000000666 27 6 0.000000097 -0.000000233 -0.000000329 28 6 0.000000849 -0.000000420 -0.000001186 29 6 -0.000000497 0.000000151 -0.000001187 30 6 -0.000000198 -0.000000385 -0.000000451 31 6 -0.000000488 -0.000000631 -0.000000723 32 1 -0.000000005 0.000000040 -0.000000583 33 1 0.000000351 -0.000000455 0.000000291 34 1 0.000000701 -0.000000236 0.000000539 35 1 -0.000000424 0.000000348 -0.000000614 36 1 -0.000000398 0.000000482 -0.000000464 37 1 -0.000000315 0.000000142 -0.000000766 38 1 -0.000000177 0.000000139 0.000000414 39 1 -0.000000528 0.000000850 0.000000249 40 1 -0.000000139 0.000000221 0.000000417 41 1 -0.000000476 0.000001189 0.000000671 42 1 0.000000882 -0.000000700 0.000001061 43 1 0.000000262 -0.000001234 -0.000000670 44 1 0.000000256 0.000000604 0.000001552 45 1 0.000000280 -0.000000934 -0.000001170 46 1 -0.000000245 0.000000104 -0.000000367 47 1 0.000000082 -0.000000857 -0.000001209 48 1 -0.000000167 0.000000180 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002444 RMS 0.000000693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000779 RMS 0.000000198 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 18 DE= -1.37D-10 DEPred=-7.20D-11 R= 1.91D+00 Trust test= 1.91D+00 RLast= 1.65D-04 DXMaxT set to 1.94D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00162 0.00307 0.00363 0.00534 0.00649 Eigenvalues --- 0.00882 0.01000 0.01259 0.01360 0.01509 Eigenvalues --- 0.01774 0.01815 0.01861 0.02022 0.02045 Eigenvalues --- 0.02060 0.02122 0.02130 0.02165 0.02169 Eigenvalues --- 0.02170 0.02183 0.02197 0.02201 0.02205 Eigenvalues --- 0.02223 0.02243 0.02249 0.02253 0.02268 Eigenvalues --- 0.02438 0.02494 0.02514 0.02806 0.03999 Eigenvalues --- 0.04506 0.04912 0.05171 0.05500 0.05647 Eigenvalues --- 0.05680 0.05701 0.05923 0.06462 0.06609 Eigenvalues --- 0.07341 0.07922 0.08340 0.09216 0.12649 Eigenvalues --- 0.14760 0.15630 0.15911 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16017 Eigenvalues --- 0.16048 0.16119 0.16362 0.16641 0.17030 Eigenvalues --- 0.17259 0.19252 0.20402 0.22028 0.22340 Eigenvalues --- 0.22695 0.22991 0.23393 0.23911 0.24082 Eigenvalues --- 0.24405 0.24732 0.24815 0.24972 0.25013 Eigenvalues --- 0.25251 0.25313 0.25875 0.26112 0.27622 Eigenvalues --- 0.27693 0.28858 0.29565 0.30950 0.31940 Eigenvalues --- 0.32660 0.33572 0.34263 0.34438 0.34480 Eigenvalues --- 0.34513 0.34574 0.34722 0.34884 0.35335 Eigenvalues --- 0.35349 0.35418 0.35451 0.35462 0.35503 Eigenvalues --- 0.35561 0.35895 0.35955 0.36044 0.36364 Eigenvalues --- 0.37059 0.41130 0.41551 0.42365 0.42820 Eigenvalues --- 0.43492 0.45022 0.45036 0.45397 0.46156 Eigenvalues --- 0.46502 0.46882 0.47075 0.47409 0.47619 Eigenvalues --- 0.48169 0.49102 0.49427 0.49893 0.52084 Eigenvalues --- 0.53122 0.53799 0.55979 0.56225 0.60989 Eigenvalues --- 0.64283 0.64800 1.26274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.53259372D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61706127D-03 Quartic linear search produced a step of -0.08656. Iteration 1 RMS(Cart)= 0.00003322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30865 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 -0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 -0.00000 0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 -0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 -0.00000 0.00000 0.00000 2.19793 R16 2.94198 0.00000 0.00000 -0.00000 0.00000 2.94198 R17 2.92831 0.00000 -0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 -0.00000 -0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 -0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 -0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 -0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 -0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 -0.00000 0.00000 0.00000 2.59494 R33 2.77375 -0.00000 -0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 -0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 -0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 -0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 -0.00000 0.00000 0.00000 2.65105 R41 2.65143 -0.00000 -0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 -0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 -0.00000 -0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 -0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 0.00000 2.26842 A6 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87887 0.00000 -0.00000 0.00000 0.00000 1.87887 A10 1.90026 -0.00000 -0.00000 0.00000 0.00000 1.90027 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91768 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 -0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 -0.00000 -0.00000 -0.00000 -0.00000 1.94442 A17 1.85756 -0.00000 -0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 0.00000 0.00000 0.00000 0.00000 1.88477 A21 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 0.00000 -0.00000 -0.00000 -0.00000 1.90278 A23 1.88355 0.00000 -0.00000 0.00000 0.00000 1.88356 A24 1.89602 -0.00000 0.00000 -0.00000 -0.00000 1.89602 A25 1.95499 0.00000 -0.00000 0.00000 0.00000 1.95499 A26 1.90753 -0.00000 -0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 -0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 -0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 -0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 -0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 -0.00000 0.00000 -0.00000 1.89491 A36 1.98368 0.00000 -0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 -0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 -0.00000 -0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 -0.00000 0.00000 0.00000 2.13190 A43 2.05466 0.00000 -0.00000 0.00000 0.00000 2.05466 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 0.00000 -0.00000 -0.00000 2.07269 A47 2.20881 -0.00000 -0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 -0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 -0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06748 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 -0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 -0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 -0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 -0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 -0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 -0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 -0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 0.00000 -0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 -0.00000 0.00000 0.00000 2.10797 A70 2.09853 0.00000 -0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 0.00000 -0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 -0.00000 0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 -0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 -0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 -0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00527 -0.00000 -0.00000 -0.00001 -0.00001 0.00526 D2 -3.12072 -0.00000 -0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00481 0.00000 0.00000 0.00001 0.00001 -0.00480 D4 3.12486 0.00000 -0.00000 0.00001 0.00001 3.12487 D5 -2.84283 -0.00000 0.00000 -0.00000 -0.00000 -2.84283 D6 -0.75876 -0.00000 0.00000 -0.00000 -0.00000 -0.75876 D7 1.35410 0.00000 0.00000 0.00000 0.00000 1.35411 D8 3.00363 -0.00000 0.00000 -0.00001 -0.00001 3.00362 D9 0.01504 -0.00000 -0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 0.00000 -0.00000 -0.00000 -0.00000 -1.01687 D11 1.05959 -0.00000 0.00000 -0.00000 -0.00000 1.05959 D12 3.12966 -0.00000 -0.00000 -0.00001 -0.00001 3.12965 D13 1.93619 0.00000 0.00000 -0.00001 -0.00001 1.93618 D14 -2.27054 -0.00000 0.00000 -0.00001 -0.00001 -2.27055 D15 -0.20047 -0.00000 0.00000 -0.00001 -0.00001 -0.20048 D16 -0.02249 -0.00000 -0.00000 -0.00001 -0.00001 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99061 -0.00000 -0.00000 -0.00000 -0.00000 -2.99061 D19 0.15700 0.00000 -0.00000 0.00001 0.00001 0.15701 D20 -0.00412 0.00000 0.00000 0.00001 0.00001 -0.00411 D21 3.12129 0.00000 0.00000 0.00000 0.00000 3.12129 D22 0.00028 0.00000 -0.00000 0.00000 0.00000 0.00028 D23 -3.12614 -0.00000 -0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00322 0.00000 0.00000 0.00001 0.00001 -0.00321 D25 3.13082 -0.00000 -0.00000 -0.00000 -0.00000 3.13082 D26 0.01893 0.00000 0.00000 0.00001 0.00001 0.01894 D27 -3.12900 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00967 -0.00000 -0.00000 -0.00001 -0.00002 -0.00969 D29 3.13964 0.00000 -0.00000 0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 -0.00000 0.00001 0.00001 -0.91611 D31 1.23793 -0.00000 -0.00000 0.00001 0.00001 1.23793 D32 -2.99482 -0.00000 -0.00000 0.00001 0.00001 -2.99481 D33 -2.98587 0.00000 -0.00000 0.00001 0.00001 -2.98586 D34 -0.83182 0.00000 -0.00000 0.00001 0.00001 -0.83182 D35 1.21861 0.00000 -0.00000 0.00001 0.00001 1.21862 D36 1.18900 -0.00000 -0.00000 0.00001 0.00001 1.18900 D37 -2.94014 -0.00000 -0.00000 0.00001 0.00000 -2.94014 D38 -0.88971 -0.00000 -0.00000 0.00001 0.00001 -0.88970 D39 1.24370 -0.00000 -0.00000 0.00000 0.00000 1.24370 D40 -0.83690 -0.00000 -0.00000 0.00000 0.00000 -0.83689 D41 -2.94570 0.00000 -0.00000 0.00000 0.00000 -2.94569 D42 -2.98289 0.00000 -0.00000 0.00000 0.00000 -2.98289 D43 1.21970 0.00000 -0.00000 0.00000 0.00000 1.21970 D44 -0.88911 0.00000 -0.00000 0.00000 0.00000 -0.88910 D45 -0.88091 -0.00000 -0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96151 -0.00000 -0.00000 0.00000 0.00000 -2.96151 D47 1.21287 -0.00000 -0.00000 0.00000 0.00000 1.21288 D48 -3.04499 0.00000 -0.00000 0.00001 0.00001 -3.04498 D49 0.08917 0.00000 -0.00000 0.00001 0.00001 0.08917 D50 1.16893 -0.00000 -0.00000 0.00001 0.00001 1.16894 D51 -1.98010 -0.00000 0.00000 0.00001 0.00001 -1.98009 D52 -0.94241 0.00000 -0.00000 0.00001 0.00001 -0.94241 D53 2.19174 0.00000 0.00000 0.00001 0.00001 2.19175 D54 1.11657 -0.00000 -0.00000 0.00001 0.00000 1.11658 D55 -0.98084 -0.00000 -0.00000 0.00001 0.00000 -0.98084 D56 -3.07542 -0.00000 -0.00000 0.00001 0.00000 -3.07541 D57 -1.04855 0.00000 -0.00000 0.00001 0.00001 -1.04854 D58 3.13723 0.00000 -0.00000 0.00001 0.00001 3.13723 D59 1.04265 0.00000 -0.00000 0.00001 0.00001 1.04265 D60 -3.11998 -0.00000 -0.00000 0.00000 0.00000 -3.11997 D61 1.06580 -0.00000 -0.00000 0.00000 0.00000 1.06580 D62 -1.02878 -0.00000 -0.00000 0.00001 0.00000 -1.02878 D63 1.88660 -0.00000 -0.00000 0.00001 0.00001 1.88661 D64 -1.23759 0.00000 -0.00000 0.00001 0.00001 -1.23758 D65 -2.23443 -0.00000 -0.00000 0.00001 0.00000 -2.23442 D66 0.92457 -0.00000 -0.00000 0.00001 0.00001 0.92458 D67 -0.14729 -0.00000 -0.00000 0.00001 0.00001 -0.14728 D68 3.01170 0.00000 -0.00000 0.00001 0.00001 3.01172 D69 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D70 3.12959 0.00000 0.00000 0.00000 0.00000 3.12959 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 -0.00000 0.00000 0.00000 -0.00484 D73 -3.13203 -0.00000 -0.00000 -0.00000 -0.00000 -3.13203 D74 0.01663 -0.00000 -0.00000 -0.00000 -0.00000 0.01663 D75 0.00257 -0.00000 -0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 -0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 -0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 -0.00000 0.00000 0.00000 -0.00693 D85 0.00369 -0.00000 -0.00000 -0.00001 -0.00001 0.00368 D86 -3.12475 -0.00000 0.00000 -0.00001 -0.00001 -3.12476 D87 3.12872 -0.00000 -0.00000 -0.00000 -0.00000 3.12872 D88 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95820 0.00000 0.00001 -0.00007 -0.00006 -2.95826 D90 0.18625 0.00000 0.00001 -0.00007 -0.00006 0.18619 D91 0.20056 0.00000 0.00001 -0.00007 -0.00007 0.20049 D92 -2.93818 -0.00000 0.00001 -0.00008 -0.00007 -2.93825 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 -0.00000 -0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 -0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 -0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 -0.00001 -0.00001 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 -0.00000 0.00001 0.00000 3.13128 D106 -0.00707 0.00000 -0.00000 0.00001 0.00001 -0.00706 D107 -0.00754 -0.00000 -0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 -0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 -0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 -0.00000 -0.00000 0.00001 0.00000 3.12315 D112 -0.01171 -0.00000 -0.00000 0.00000 0.00000 -0.01171 D113 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 -0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 -0.00000 -0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 -0.00000 0.00000 0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 -0.00000 -0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.180771D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666414 2.622471 2 9 0 -3.555393 -0.966414 1.769301 3 9 0 -6.962354 -0.892079 -1.447302 4 8 0 -0.771063 0.250072 -1.225956 5 7 0 -2.107258 1.983591 0.748205 6 7 0 1.548466 -1.080828 0.259658 7 7 0 -1.831361 2.689210 -0.369690 8 7 0 -3.692570 3.487810 0.625264 9 7 0 8.588989 0.983299 -1.724616 10 6 0 -1.492579 -0.226772 -0.115893 11 6 0 -0.878232 -1.597575 0.293007 12 6 0 -1.353518 0.788739 1.046278 13 6 0 -2.971508 -0.419552 -0.464816 14 6 0 -0.803516 -2.546926 -0.904050 15 6 0 0.481435 -1.427293 0.908635 16 6 0 -3.932299 -0.775422 0.481634 17 6 0 -3.422690 -0.232982 -1.772405 18 6 0 2.645152 -0.978029 1.082927 19 6 0 -5.275452 -0.939919 0.183844 20 6 0 -4.760337 -0.388421 -2.123507 21 6 0 -3.225062 2.461903 1.316262 22 6 0 2.398283 -1.257645 2.404480 23 6 0 -5.667557 -0.739263 -1.133384 24 6 0 3.930242 -0.573911 0.500104 25 6 0 -2.810256 3.580041 -0.396383 26 6 0 5.129151 -0.655826 1.223963 27 6 0 3.962936 -0.088743 -0.816015 28 6 0 6.328570 -0.255172 0.657071 29 6 0 5.157618 0.313135 -1.393419 30 6 0 6.348386 0.233698 -0.657659 31 6 0 7.583510 0.646791 -1.246532 32 1 0 -1.543345 -2.020652 1.053517 33 1 0 -0.298587 1.051295 1.156130 34 1 0 -1.723733 0.385123 1.987481 35 1 0 -0.125571 -2.143552 -1.657496 36 1 0 -1.792211 -2.676854 -1.352167 37 1 0 -0.433364 -3.525615 -0.587625 38 1 0 -0.968620 1.203475 -1.299719 39 1 0 -2.689910 0.035160 -2.525501 40 1 0 -5.988765 -1.212149 0.953051 41 1 0 -5.102147 -0.241710 -3.142293 42 1 0 -3.647367 2.040658 2.217571 43 1 0 3.080207 -1.234630 3.243027 44 1 0 -2.879121 4.322354 -1.179275 45 1 0 5.130919 -1.048356 2.236127 46 1 0 3.033752 -0.031068 -1.373131 47 1 0 7.253791 -0.322562 1.220387 48 1 0 5.177826 0.690803 -2.410783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442749 0.000000 3 F 8.752935 4.686091 0.000000 4 O 4.559736 4.266602 6.299650 0.000000 5 N 4.998853 3.441259 6.054890 2.947510 0.000000 6 N 2.562493 5.323672 8.682361 3.059176 4.795170 7 N 5.880319 4.572872 6.349328 2.794068 1.350446 8 N 7.090451 4.600842 5.845549 4.737634 2.188837 9 N 9.348666 12.786510 15.666468 9.401960 11.023843 10 C 3.819932 2.890714 5.668662 1.407198 2.451571 11 C 2.841853 3.121698 6.367333 2.394270 3.813458 12 C 3.595691 2.907159 6.364128 2.406753 1.443829 13 C 4.992149 2.373027 4.137077 2.422744 2.827268 14 C 3.952111 4.149415 6.400385 2.815648 4.995525 15 C 1.750865 4.153207 7.826039 2.989780 4.284997 16 C 5.223338 1.355221 3.593833 3.736431 3.318733 17 C 6.226172 3.619284 3.615152 2.750104 3.605140 18 C 2.538276 6.238429 9.935472 4.302289 5.609691 19 C 6.538958 2.339440 2.347034 4.867559 4.347743 20 C 7.382448 4.115813 2.357923 4.138548 4.572964 21 C 5.876671 3.473863 5.731827 4.168594 1.341998 22 C 1.713969 5.994541 10.128741 5.049557 5.792129 23 C 7.491783 3.597001 1.341044 4.996299 4.861074 24 C 3.977937 7.602608 11.069881 5.075480 6.561538 25 C 7.021448 5.090744 6.192270 3.991891 2.086370 26 C 4.708573 8.707190 12.385313 6.452540 7.717414 27 C 4.964610 7.998714 10.972959 4.763780 6.602167 28 C 6.082431 9.971742 13.471552 7.362463 8.728319 29 C 6.284088 9.357168 12.179867 5.931381 7.755991 30 C 6.762603 10.267192 13.381581 7.142113 8.748513 31 C 8.187968 11.652160 14.628417 8.364012 9.983836 32 H 2.799617 2.381617 6.073997 3.308867 4.055265 33 H 3.260624 3.879936 7.413524 2.557249 2.075300 34 H 3.274449 2.286751 6.393131 3.354399 2.058640 35 H 4.394211 4.989215 6.953558 2.516411 5.171827 36 H 4.824101 3.972150 5.470361 3.102510 5.121578 37 H 3.893227 4.674577 7.092409 3.844128 5.910813 38 H 5.154318 4.562750 6.351218 0.976447 2.469629 39 H 6.420042 4.494167 4.502895 2.327441 3.853962 40 H 6.955485 2.578362 2.609984 5.840426 5.031979 41 H 8.335932 5.200134 2.599296 4.761563 5.390482 42 H 5.764246 3.041692 5.746423 4.830859 2.129373 43 H 2.451573 6.802572 11.089164 6.083455 6.594761 44 H 7.967145 6.092824 6.628344 4.585801 3.127421 45 H 4.443004 8.699232 12.642757 6.964576 7.987353 46 H 4.885014 7.359794 10.033393 3.818025 5.915141 47 H 6.789381 10.842247 14.475486 8.408971 9.652489 48 H 7.107216 9.822859 12.280789 6.081721 8.045057 6 7 8 9 10 6 N 0.000000 7 N 5.102205 0.000000 8 N 6.962369 2.256501 0.000000 9 N 7.600456 10.645640 12.752695 0.000000 10 C 3.180943 2.946547 4.380343 10.280577 0.000000 11 C 2.481331 4.441187 5.821687 10.017983 1.556830 12 C 3.540560 2.417662 3.596304 10.323234 1.549594 13 C 4.625183 3.312610 4.120156 11.713248 1.531713 14 C 3.005907 5.362753 6.863197 10.067521 2.545410 15 C 1.296058 4.891701 6.454523 8.858747 2.527377 16 C 5.493754 4.140334 4.272382 12.835237 2.571049 17 C 5.436958 3.610976 4.434631 12.073196 2.543502 18 C 1.375158 5.966398 7.766589 6.859906 4.372913 19 C 6.825793 5.033760 4.722833 14.126702 3.861159 20 C 6.779373 4.596367 4.870424 13.425544 3.838605 21 C 6.037708 2.199206 1.322319 12.288409 3.504503 22 C 2.313810 6.415884 7.923601 7.771493 4.749082 23 C 7.357188 5.201351 4.986137 14.372399 4.327629 24 C 2.446965 6.678366 8.638317 5.392421 5.468724 25 C 6.415025 1.323831 1.353052 11.766480 4.038165 26 C 3.732535 7.885285 9.764780 4.832320 6.769535 27 C 2.823291 6.441282 8.571803 4.834790 5.501988 28 C 4.867139 8.735451 10.697392 3.509378 7.859303 29 C 4.207348 7.452488 9.616625 3.511854 6.793283 30 C 5.060502 8.545216 10.632777 2.592412 7.873136 31 C 6.455620 9.673682 11.778158 1.163095 9.187864 32 H 3.327578 4.928617 5.928383 10.927302 2.141985 33 H 2.959935 2.712985 4.211597 9.343037 2.162663 34 H 3.980160 3.297978 3.919008 10.976781 2.202732 35 H 2.758126 5.284293 7.046043 9.258793 2.814125 36 H 4.037994 5.455404 6.747199 11.013843 2.760626 37 H 3.259221 6.373848 7.828260 10.150168 3.496688 38 H 3.739709 1.953633 4.042728 9.569583 1.929141 39 H 5.192915 3.525423 4.780528 11.346980 2.703410 40 H 7.570197 5.852713 5.241142 14.983351 4.725389 41 H 7.517183 5.193810 5.485500 13.818743 4.710446 42 H 6.369755 3.226827 2.152146 12.899118 3.902487 43 H 3.357138 7.250637 8.661676 7.742310 5.762680 44 H 7.132210 2.102472 2.148144 11.956765 4.873174 45 H 4.091632 8.320638 10.051151 5.636786 7.076561 46 H 2.444191 5.663579 7.849809 5.658016 4.701767 47 H 5.835127 9.702531 11.605858 3.487272 8.848379 48 H 4.841713 7.568909 9.783903 3.491764 7.113562 11 12 13 14 15 11 C 0.000000 12 C 2.547117 0.000000 13 C 2.518698 2.522154 0.000000 14 C 1.529638 3.902939 3.069012 0.000000 15 C 1.502228 2.880416 3.850289 2.488072 0.000000 16 C 3.168413 3.068474 1.394822 3.853262 4.481999 17 C 3.549972 3.642850 1.395766 3.601173 4.884316 18 C 3.663611 4.371747 5.852715 4.278180 2.216729 19 C 4.447467 4.371911 2.449428 4.874853 5.822765 20 C 4.729940 4.799964 2.439699 4.669331 6.144047 21 C 4.799377 2.524885 3.396956 5.990161 5.387961 22 C 3.912726 4.484240 6.145724 4.781227 2.437343 23 C 5.070396 5.069185 2.796046 5.194144 6.515621 24 C 4.920590 5.483908 6.970585 5.317227 3.576232 25 C 5.569173 3.463340 4.003427 6.467183 6.132838 26 C 6.151604 6.644046 8.278193 6.580368 4.721850 27 C 5.190705 5.701123 6.951208 5.363719 4.109378 28 C 7.339795 7.762456 9.368944 7.652182 5.968764 29 C 6.551819 6.969449 8.214733 6.629823 5.495019 30 C 7.515407 7.907642 9.344750 7.677388 6.295497 31 C 8.888669 9.227546 10.637508 8.981054 7.706234 32 H 1.095328 2.815806 2.628404 2.157864 2.114899 33 H 2.845607 1.092649 3.454759 4.176899 2.610189 34 H 2.741752 1.088957 2.866741 4.219556 3.051479 35 H 2.160799 4.173317 3.534689 1.090872 2.732492 36 H 2.169515 4.237372 2.696951 1.093255 3.441234 37 H 2.165816 4.704250 4.013089 1.093147 2.734703 38 H 3.223481 2.413266 2.709768 3.774827 3.728328 39 H 3.727195 3.887342 2.128964 3.585353 4.897907 40 H 5.167374 5.049530 3.426718 5.667209 6.473928 41 H 5.610802 5.714732 3.426387 5.366747 6.999429 42 H 4.960725 2.863734 3.701975 6.235217 5.548604 43 H 4.950110 5.345806 7.143928 5.831266 3.498589 44 H 6.420025 4.446008 4.796317 7.181287 6.979337 45 H 6.339342 6.843872 8.563867 6.879240 4.850106 46 H 4.531399 5.076787 6.085976 4.612397 3.697326 47 H 8.283448 8.680500 10.363690 8.624455 6.868947 48 H 7.015910 7.390488 8.451705 6.966317 6.128699 16 17 18 19 20 16 C 0.000000 17 C 2.373739 0.000000 18 C 6.607985 6.747349 0.000000 19 C 1.385567 2.785570 7.971559 0.000000 20 C 2.760829 1.391666 8.091361 2.427625 0.000000 21 C 3.417172 4.103819 6.807862 4.130238 4.723709 22 C 6.633713 7.237405 1.373183 7.994897 8.514932 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865145 7.703644 1.467805 9.218394 9.079863 25 C 4.582571 4.099715 7.261256 5.181110 4.747048 26 C 9.092593 9.071439 2.508777 10.460321 10.444091 27 C 8.030577 7.448689 2.476563 9.331239 8.825806 28 C 10.275548 10.049374 3.777757 11.633836 11.432989 29 C 9.344912 8.606019 3.756578 10.625763 9.969506 30 C 10.392728 9.845525 4.267536 11.713202 11.222276 31 C 11.731288 11.053822 5.696824 13.035203 12.418185 32 H 2.754043 3.835823 4.316414 3.981575 4.806943 33 H 4.122584 4.470537 3.576187 5.447885 5.721539 34 H 2.914138 4.171960 4.665143 4.198040 5.169096 35 H 4.575898 3.812411 4.067587 5.600048 4.977822 36 H 3.399743 2.967755 5.339089 4.184404 3.826443 37 H 4.577054 4.602304 4.331073 5.543176 5.560901 38 H 3.984049 2.882585 4.847196 5.034272 4.194028 39 H 3.353123 1.084445 6.519984 3.869930 2.151206 40 H 2.154534 3.869318 8.638066 1.083792 3.413616 41 H 3.845287 2.167312 8.855240 3.403045 1.084565 42 H 3.320387 4.597807 7.070762 3.958604 5.097458 43 H 7.550590 8.273181 2.218367 8.902948 9.538862 44 H 5.463984 4.625836 7.983057 5.940708 5.159646 45 H 9.235511 9.481423 2.741141 10.607364 10.829537 46 H 7.247074 6.471926 2.660820 8.502532 7.838277 47 H 11.219602 11.088376 4.657048 12.587195 12.470976 48 H 9.670071 8.673510 4.626602 10.893225 10.000716 21 22 23 24 25 21 C 0.000000 22 C 6.829441 0.000000 23 C 4.713174 8.822866 0.000000 24 C 7.815412 2.537920 9.737215 0.000000 25 C 2.086972 7.640479 5.231035 7.968270 0.000000 26 C 8.917490 3.035366 11.051377 1.402877 9.143428 27 C 7.919578 3.766438 9.657655 1.403077 7.714415 28 C 9.954341 4.416508 12.138663 2.424502 9.966783 29 C 9.068015 4.950284 10.879318 2.424609 8.669127 30 C 10.025575 5.215756 12.064652 2.800012 9.754332 31 C 11.255566 6.621430 13.323840 4.229328 10.833147 32 H 4.794842 4.236002 4.840828 5.688539 5.922418 33 H 3.252647 3.763335 6.105227 4.577627 3.887587 34 H 2.649064 4.456859 5.153424 5.924481 4.131688 35 H 6.297643 4.863571 5.741109 4.854753 6.446508 36 H 5.964931 5.804032 4.338252 6.371793 6.410825 37 H 6.875226 4.702617 5.954694 5.379291 7.495101 38 H 3.676755 5.578014 5.087425 5.513376 3.139379 39 H 4.575436 7.201789 3.376996 7.304223 4.136884 40 H 4.611793 8.511832 2.163333 9.949835 5.906689 41 H 5.541812 9.383776 2.145451 9.744817 5.234364 42 H 1.080808 6.889385 4.799794 8.197916 3.146937 43 H 7.558650 1.081069 9.793964 2.946648 8.433500 44 H 3.131877 8.475298 5.779052 8.553429 1.081059 45 H 9.109911 2.745804 11.316192 2.163446 9.561089 46 H 7.253998 4.022269 8.733372 2.146481 6.938773 47 H 10.842915 5.084527 13.140590 3.409980 10.914637 48 H 9.361419 5.891439 11.013589 3.410165 8.730117 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385819 2.791757 0.000000 29 C 2.791125 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402820 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453131 1.429318 32 H 6.812782 6.127524 8.077198 7.505795 8.383891 33 H 5.690273 4.832145 6.773118 6.067558 6.938339 34 H 6.973418 6.357857 8.186547 7.667376 8.495811 35 H 6.174807 4.652550 7.111901 5.832421 6.968723 36 H 7.656778 6.333048 8.709114 7.565835 8.673117 37 H 6.516066 5.584954 7.613726 6.829670 7.754319 38 H 6.856295 5.120942 7.694522 6.191307 7.408866 39 H 8.699061 6.870085 9.567970 7.933636 9.231416 40 H 11.135122 10.169955 12.357999 11.492357 12.525580 41 H 11.131717 9.360059 12.045607 10.422533 11.726641 42 H 9.235018 8.464851 10.354966 9.672194 10.556852 43 H 2.934247 4.309070 4.265955 5.311106 5.296445 44 H 9.730891 8.148833 10.445453 8.983812 10.106239 45 H 1.085615 3.405967 2.134696 3.876593 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157833 48 H 3.876487 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250083 3.316143 0.000000 34 H 9.856576 2.587002 1.779317 0.000000 35 H 8.208826 3.061826 4.260689 4.715313 0.000000 36 H 9.947960 2.505963 4.735141 4.531405 1.776324 37 H 9.061645 2.488035 4.899689 4.856963 1.774672 38 H 8.570394 4.032744 2.550156 3.470674 3.470062 39 H 10.370777 4.283730 4.506147 4.628496 3.475062 40 H 13.874454 4.519461 6.127196 4.670312 6.485331 41 H 12.857264 5.782259 6.574381 6.174234 5.530636 42 H 11.835348 4.719764 3.649633 2.548354 6.702746 43 H 6.631412 5.175810 4.582231 5.222819 5.926067 44 H 11.089677 6.855901 4.776306 5.183151 7.044053 45 H 4.584500 6.847607 5.920681 7.007349 6.632529 46 H 4.601719 5.549493 4.321244 5.839571 3.811138 47 H 2.670964 8.961080 7.676590 9.037987 8.127312 48 H 2.672964 8.032900 6.545527 8.189608 6.060282 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967116 4.812263 0.000000 39 H 3.088300 4.639664 2.414610 0.000000 40 H 5.007041 6.211947 6.009331 4.953640 0.000000 41 H 4.482204 6.253630 4.750756 2.505190 4.301126 42 H 6.199964 7.013012 4.499765 5.237889 4.202607 43 H 6.851005 5.680465 6.555448 8.257271 9.353648 44 H 7.085208 8.241504 3.659498 4.497573 6.696821 45 H 7.966027 6.713541 7.401171 9.220221 11.194662 46 H 5.503684 4.984955 4.189090 5.838891 9.392118 47 H 9.694889 8.521785 8.734288 10.631879 13.275094 48 H 7.813014 7.251726 6.267064 7.895840 11.816486 41 42 43 44 45 41 H 0.000000 42 H 6.004475 0.000000 43 H 10.426366 7.552438 0.000000 44 H 5.442974 4.163519 9.270944 0.000000 45 H 11.588516 9.305947 2.292153 10.230847 0.000000 46 H 8.328694 7.862731 4.770705 7.345198 4.296478 47 H 13.103767 11.198859 4.726706 11.402172 2.462741 48 H 10.348068 10.056231 6.330313 8.922957 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488950 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864495 0.0631492 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4989245513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4445763162 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000001 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2034. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1516 408. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 3.72D-15 for 809 242. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000518 -0.000000921 -0.000000427 2 9 0.000000429 -0.000000215 0.000000411 3 9 0.000000166 0.000000969 0.000000871 4 8 -0.000000090 0.000000768 0.000000630 5 7 0.000000443 0.000000139 0.000000191 6 7 -0.000000056 -0.000000581 -0.000000758 7 7 0.000000193 -0.000000106 0.000000595 8 7 -0.000000422 -0.000000797 0.000001484 9 7 -0.000000015 -0.000000135 -0.000001005 10 6 -0.000000265 0.000000562 -0.000000352 11 6 -0.000000093 -0.000000495 -0.000000151 12 6 -0.000000183 -0.000000307 0.000000364 13 6 0.000000032 0.000000316 0.000001039 14 6 -0.000000281 0.000000493 -0.000000472 15 6 -0.000000148 -0.000000154 -0.000000591 16 6 -0.000000029 0.000000292 -0.000000231 17 6 -0.000000366 0.000000687 0.000000374 18 6 0.000000342 -0.000000475 -0.000000412 19 6 0.000000158 0.000000337 0.000000584 20 6 0.000000011 0.000000942 0.000000535 21 6 -0.000000071 0.000000808 0.000001669 22 6 0.000000163 -0.000000527 -0.000000688 23 6 -0.000000998 0.000000527 0.000000693 24 6 0.000000055 -0.000000502 -0.000000648 25 6 0.000001318 0.000000303 0.000001797 26 6 -0.000000110 -0.000000893 -0.000000850 27 6 -0.000000029 -0.000000030 -0.000000376 28 6 0.000000441 -0.000000501 -0.000001188 29 6 -0.000000258 0.000000055 -0.000000874 30 6 -0.000000158 -0.000000425 -0.000000598 31 6 -0.000000223 -0.000000351 -0.000000870 32 1 -0.000000071 -0.000000147 -0.000000349 33 1 0.000000322 -0.000000369 0.000000241 34 1 0.000000459 -0.000000227 0.000000489 35 1 -0.000000452 0.000000384 -0.000000514 36 1 -0.000000396 0.000000440 -0.000000457 37 1 -0.000000312 0.000000139 -0.000000840 38 1 -0.000000146 0.000000339 0.000000372 39 1 -0.000000442 0.000000889 0.000000319 40 1 -0.000000002 0.000000220 0.000000474 41 1 -0.000000457 0.000001198 0.000000689 42 1 0.000000634 -0.000000469 0.000001122 43 1 0.000000314 -0.000001091 -0.000000747 44 1 0.000000172 0.000000450 0.000001558 45 1 0.000000246 -0.000000983 -0.000001054 46 1 -0.000000233 0.000000102 -0.000000411 47 1 0.000000100 -0.000000861 -0.000001173 48 1 -0.000000210 0.000000207 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001797 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000659 RMS 0.000000157 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 DE= 8.19D-12 DEPred=-2.18D-11 R=-3.75D-01 Trust test=-3.75D-01 RLast= 1.44D-04 DXMaxT set to 9.71D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00167 0.00307 0.00366 0.00531 0.00625 Eigenvalues --- 0.00872 0.01006 0.01284 0.01353 0.01511 Eigenvalues --- 0.01774 0.01812 0.01859 0.02018 0.02044 Eigenvalues --- 0.02060 0.02122 0.02129 0.02165 0.02168 Eigenvalues --- 0.02169 0.02183 0.02196 0.02201 0.02205 Eigenvalues --- 0.02223 0.02243 0.02252 0.02253 0.02270 Eigenvalues --- 0.02433 0.02496 0.02513 0.02819 0.04000 Eigenvalues --- 0.04506 0.04918 0.05121 0.05428 0.05641 Eigenvalues --- 0.05686 0.05701 0.05915 0.06471 0.06592 Eigenvalues --- 0.07381 0.07933 0.08345 0.09218 0.12605 Eigenvalues --- 0.14754 0.15592 0.15829 0.15919 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16008 Eigenvalues --- 0.16037 0.16096 0.16272 0.16575 0.17067 Eigenvalues --- 0.17274 0.19271 0.20324 0.22018 0.22343 Eigenvalues --- 0.22693 0.23054 0.23353 0.23831 0.24060 Eigenvalues --- 0.24415 0.24630 0.24826 0.24967 0.25016 Eigenvalues --- 0.25219 0.25364 0.25864 0.26028 0.27683 Eigenvalues --- 0.27793 0.28875 0.29565 0.30755 0.31988 Eigenvalues --- 0.32736 0.33486 0.34235 0.34441 0.34480 Eigenvalues --- 0.34499 0.34577 0.34732 0.34865 0.35337 Eigenvalues --- 0.35349 0.35380 0.35460 0.35477 0.35505 Eigenvalues --- 0.35564 0.35897 0.35962 0.36037 0.36377 Eigenvalues --- 0.37130 0.41172 0.41556 0.42381 0.42804 Eigenvalues --- 0.43290 0.44996 0.45140 0.45356 0.46167 Eigenvalues --- 0.46484 0.46972 0.47160 0.47414 0.47637 Eigenvalues --- 0.48140 0.49144 0.49553 0.49957 0.52110 Eigenvalues --- 0.53199 0.53766 0.55529 0.56214 0.61209 Eigenvalues --- 0.64203 0.64870 1.26265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.62283316D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67268338D-03 Quartic linear search produced a step of -0.60260. Iteration 1 RMS(Cart)= 0.00005912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 -0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 0.00000 3.23893 R3 2.56100 0.00000 -0.00000 0.00000 0.00000 2.56100 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 -0.00000 0.00000 -0.00000 2.72844 R9 2.53601 0.00000 -0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 0.00000 -0.00000 0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 -0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 -0.00000 0.00000 0.00000 2.19793 R16 2.94198 0.00000 -0.00000 0.00000 0.00000 2.94198 R17 2.92831 -0.00000 -0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 -0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 -0.00000 0.00000 0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 -0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 -0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 -0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 -0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 -0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 -0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 -0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 -0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 -0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 -0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 -0.00000 0.00000 -0.00000 2.04291 R43 2.61882 0.00000 -0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 0.00000 2.05152 R45 2.61996 0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 0.00000 -0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 0.00000 -0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 -0.00000 -0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 -0.00000 0.00000 1.91170 A5 2.26842 -0.00000 -0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95711 A7 1.78977 -0.00000 -0.00000 0.00000 -0.00000 1.78977 A8 1.78944 -0.00000 -0.00000 0.00000 -0.00000 1.78944 A9 1.87887 0.00000 -0.00000 0.00000 0.00000 1.87888 A10 1.90027 -0.00000 -0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 0.00000 -0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 -0.00000 0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 -0.00000 0.00000 -0.00000 0.00000 1.92500 A19 1.91059 0.00000 -0.00000 0.00000 0.00000 1.91059 A20 1.88477 0.00000 -0.00000 0.00000 0.00000 1.88477 A21 1.91841 -0.00000 -0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 0.00000 -0.00000 0.00000 -0.00000 1.88356 A24 1.89602 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95499 0.00000 -0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 -0.00000 0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 -0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 -0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 -0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 -0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 0.00000 2.12177 A38 2.17761 0.00000 -0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 A41 2.15579 0.00000 -0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 -0.00000 0.00000 -0.00000 2.13190 A43 2.05466 0.00000 -0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00157 A46 2.07269 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 -0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 -0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 -0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 -0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 -0.00000 0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 -0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 -0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 0.00000 -0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 -0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 -0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 -0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 -0.00000 0.00000 2.00544 A67 2.12206 -0.00000 -0.00000 0.00000 -0.00000 2.12206 A68 2.15565 -0.00000 -0.00000 0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 -0.00000 -0.00000 -0.00000 2.10796 A70 2.09853 -0.00000 -0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 -0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 -0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 -0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 0.00000 -0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 -0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 0.00000 0.00001 -0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D3 -0.00480 -0.00000 -0.00001 0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 -0.00001 -0.00001 -0.00001 3.12486 D5 -2.84283 -0.00000 0.00000 -0.00001 -0.00001 -2.84284 D6 -0.75876 -0.00000 0.00000 -0.00001 -0.00001 -0.75877 D7 1.35411 -0.00000 -0.00000 -0.00001 -0.00001 1.35409 D8 3.00362 -0.00000 0.00000 -0.00001 -0.00000 3.00362 D9 0.01504 0.00000 0.00000 -0.00000 0.00000 0.01504 D10 -1.01687 0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05959 -0.00000 0.00000 -0.00000 0.00000 1.05959 D12 3.12965 -0.00000 0.00000 -0.00000 0.00000 3.12965 D13 1.93618 0.00000 0.00000 -0.00000 0.00000 1.93618 D14 -2.27055 -0.00000 0.00001 -0.00001 -0.00000 -2.27055 D15 -0.20048 -0.00000 0.00001 -0.00001 -0.00000 -0.20048 D16 -0.02250 0.00000 0.00001 -0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 -0.00000 0.00000 -0.00000 3.12512 D18 -2.99061 0.00000 0.00000 0.00000 0.00000 -2.99061 D19 0.15701 0.00000 -0.00000 0.00001 0.00000 0.15701 D20 -0.00411 -0.00000 -0.00000 0.00000 -0.00000 -0.00411 D21 3.12129 -0.00000 -0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 0.00000 -0.00000 -0.00000 -0.00000 0.00027 D23 -3.12615 0.00000 0.00000 0.00000 0.00001 -3.12614 D24 -0.00321 -0.00000 -0.00001 0.00001 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 0.00000 3.13082 D26 0.01894 -0.00000 -0.00001 0.00001 -0.00000 0.01894 D27 -3.12899 -0.00000 -0.00000 0.00000 -0.00000 -3.12899 D28 -0.00969 0.00000 0.00001 -0.00001 0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91611 -0.00000 -0.00000 -0.00000 -0.00001 -0.91612 D31 1.23793 -0.00000 -0.00000 -0.00000 -0.00001 1.23793 D32 -2.99481 -0.00000 -0.00000 -0.00000 -0.00001 -2.99482 D33 -2.98586 0.00000 -0.00000 -0.00000 -0.00001 -2.98587 D34 -0.83182 0.00000 -0.00000 -0.00000 -0.00001 -0.83182 D35 1.21862 0.00000 -0.00000 -0.00000 -0.00001 1.21861 D36 1.18900 0.00000 -0.00000 -0.00000 -0.00001 1.18900 D37 -2.94014 0.00000 -0.00000 -0.00000 -0.00001 -2.94015 D38 -0.88970 0.00000 -0.00000 -0.00000 -0.00001 -0.88971 D39 1.24370 -0.00000 -0.00000 0.00001 0.00000 1.24371 D40 -0.83689 0.00000 -0.00000 0.00001 0.00001 -0.83689 D41 -2.94569 -0.00000 -0.00000 0.00001 0.00001 -2.94569 D42 -2.98289 0.00000 -0.00000 0.00000 0.00000 -2.98289 D43 1.21970 0.00000 -0.00000 0.00001 0.00001 1.21970 D44 -0.88910 0.00000 -0.00000 0.00001 0.00001 -0.88910 D45 -0.88091 -0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96151 -0.00000 -0.00000 0.00001 0.00001 -2.96151 D47 1.21288 -0.00000 -0.00000 0.00001 0.00000 1.21288 D48 -3.04498 0.00000 -0.00000 0.00001 0.00000 -3.04498 D49 0.08917 0.00000 -0.00000 0.00001 0.00001 0.08918 D50 1.16894 -0.00000 -0.00000 0.00001 0.00000 1.16894 D51 -1.98009 -0.00000 -0.00000 0.00001 0.00001 -1.98009 D52 -0.94241 -0.00000 -0.00000 0.00001 0.00000 -0.94240 D53 2.19175 -0.00000 -0.00000 0.00001 0.00000 2.19175 D54 1.11658 0.00000 -0.00000 -0.00000 -0.00001 1.11657 D55 -0.98084 0.00000 -0.00000 -0.00000 -0.00001 -0.98084 D56 -3.07541 0.00000 -0.00000 -0.00000 -0.00001 -3.07542 D57 -1.04854 -0.00000 -0.00000 -0.00000 -0.00000 -1.04854 D58 3.13723 -0.00000 -0.00000 -0.00000 -0.00001 3.13723 D59 1.04265 -0.00000 -0.00000 -0.00000 -0.00000 1.04265 D60 -3.11997 -0.00000 -0.00000 -0.00000 -0.00001 -3.11998 D61 1.06580 -0.00000 -0.00000 -0.00000 -0.00001 1.06579 D62 -1.02878 -0.00000 -0.00000 -0.00000 -0.00001 -1.02879 D63 1.88661 -0.00000 -0.00000 -0.00002 -0.00003 1.88658 D64 -1.23758 -0.00000 -0.00001 -0.00002 -0.00002 -1.23760 D65 -2.23442 -0.00000 -0.00000 -0.00002 -0.00003 -2.23445 D66 0.92458 -0.00000 -0.00001 -0.00002 -0.00003 0.92455 D67 -0.14728 -0.00000 -0.00000 -0.00002 -0.00003 -0.14731 D68 3.01172 -0.00000 -0.00001 -0.00002 -0.00002 3.01169 D69 -0.00365 0.00000 -0.00000 0.00000 0.00000 -0.00364 D70 3.12959 0.00000 -0.00000 0.00000 0.00000 3.12959 D71 -3.13808 -0.00000 -0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 -0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13203 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 -0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 -0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 -0.00000 0.00000 0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 -0.00000 0.00000 0.00000 -3.13572 D81 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D82 -3.14128 0.00000 -0.00000 0.00000 0.00000 -3.14128 D83 3.13549 0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 -0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00001 0.00001 0.00001 -3.12475 D87 3.12872 0.00000 0.00000 -0.00001 -0.00001 3.12871 D88 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95826 0.00000 0.00004 0.00008 0.00011 -2.95815 D90 0.18619 0.00000 0.00004 0.00008 0.00011 0.18630 D91 0.20049 0.00000 0.00004 0.00008 0.00012 0.20061 D92 -2.93825 0.00000 0.00004 0.00008 0.00012 -2.93812 D93 -3.14132 0.00000 -0.00000 0.00000 0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 -0.00000 0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 0.00000 0.00000 0.00001 -3.12972 D102 0.02615 0.00000 0.00001 0.00001 0.00001 0.02617 D103 0.00902 0.00000 0.00000 0.00000 0.00001 0.00903 D104 -3.11829 -0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 -0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 -0.00000 -0.00000 -0.00000 -0.00001 -0.00707 D107 -0.00753 0.00000 -0.00000 -0.00000 -0.00001 -0.00754 D108 3.13730 0.00000 -0.00000 -0.00000 -0.00001 3.13730 D109 -0.00434 -0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13919 D111 3.12315 -0.00000 -0.00000 -0.00001 -0.00001 3.12314 D112 -0.01171 -0.00000 -0.00000 -0.00000 -0.00001 -0.01172 D113 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00012 D117 -0.00194 0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 0.00000 -0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 -0.00000 -0.00000 -0.00001 3.13297 D120 -0.00565 0.00000 -0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000389 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.737190D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666341 2.622492 2 9 0 -3.555398 -0.966401 1.769302 3 9 0 -6.962342 -0.892114 -1.447320 4 8 0 -0.771059 0.250081 -1.225945 5 7 0 -2.107278 1.983598 0.748199 6 7 0 1.548473 -1.080831 0.259661 7 7 0 -1.831389 2.689210 -0.369701 8 7 0 -3.692608 3.487798 0.625246 9 7 0 8.589006 0.983263 -1.724621 10 6 0 -1.492579 -0.226764 -0.115885 11 6 0 -0.878228 -1.597563 0.293023 12 6 0 -1.353530 0.788754 1.046281 13 6 0 -2.971505 -0.419553 -0.464815 14 6 0 -0.803510 -2.546920 -0.904027 15 6 0 0.481439 -1.427271 0.908648 16 6 0 -3.932299 -0.775421 0.481632 17 6 0 -3.422681 -0.232998 -1.772409 18 6 0 2.645157 -0.978012 1.082930 19 6 0 -5.275449 -0.939930 0.183836 20 6 0 -4.760325 -0.388447 -2.123516 21 6 0 -3.225088 2.461903 1.316253 22 6 0 2.398285 -1.257583 2.404492 23 6 0 -5.667548 -0.739287 -1.133395 24 6 0 3.930250 -0.573912 0.500101 25 6 0 -2.810293 3.580031 -0.396402 26 6 0 5.129174 -0.655937 1.223922 27 6 0 3.962930 -0.088648 -0.815982 28 6 0 6.328596 -0.255292 0.657030 29 6 0 5.157615 0.313221 -1.393387 30 6 0 6.348398 0.233678 -0.657663 31 6 0 7.583524 0.646762 -1.246537 32 1 0 -1.543339 -2.020636 1.053536 33 1 0 -0.298601 1.051319 1.156133 34 1 0 -1.723742 0.385142 1.987486 35 1 0 -0.125571 -2.143547 -1.657479 36 1 0 -1.792205 -2.676860 -1.352139 37 1 0 -0.433349 -3.525605 -0.587597 38 1 0 -0.968631 1.203480 -1.299719 39 1 0 -2.689899 0.035143 -2.525504 40 1 0 -5.988765 -1.212157 0.953042 41 1 0 -5.102130 -0.241748 -3.142305 42 1 0 -3.647388 2.040660 2.217565 43 1 0 3.080208 -1.234533 3.243039 44 1 0 -2.879166 4.322336 -1.179299 45 1 0 5.130949 -1.048554 2.236053 46 1 0 3.033734 -0.030894 -1.373070 47 1 0 7.253830 -0.322768 1.220315 48 1 0 5.177813 0.690964 -2.410723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442748 0.000000 3 F 8.752934 4.686091 0.000000 4 O 4.559716 4.266600 6.299651 0.000000 5 N 4.998826 3.441249 6.054888 2.947509 0.000000 6 N 2.562494 5.323683 8.682360 3.059180 4.795197 7 N 5.880294 4.572859 6.349317 2.794066 1.350446 8 N 7.090424 4.600824 5.845539 4.737634 2.188837 9 N 9.348661 12.786525 15.666472 9.401970 11.023883 10 C 3.819918 2.890712 5.668661 1.407198 2.451570 11 C 2.841853 3.121699 6.367330 2.394271 3.813458 12 C 3.595666 2.907155 6.364129 2.406752 1.443829 13 C 4.992141 2.373026 4.137077 2.422745 2.827265 14 C 3.952123 4.149412 6.400372 2.815653 4.995524 15 C 1.750865 4.153213 7.826037 2.989774 4.285001 16 C 5.223336 1.355221 3.593833 3.736431 3.318727 17 C 6.226163 3.619283 3.615152 2.750106 3.605141 18 C 2.538275 6.238439 9.935471 4.302284 5.609708 19 C 6.538957 2.339440 2.347033 4.867560 4.347738 20 C 7.382442 4.115813 2.357923 4.138550 4.572965 21 C 5.876644 3.473849 5.731826 4.168595 1.341998 22 C 1.713970 5.994547 10.128740 5.049541 5.792121 23 C 7.491780 3.597001 1.341043 4.996300 4.861072 24 C 3.977935 7.602621 11.069881 5.075481 6.561567 25 C 7.021421 5.090727 6.192255 3.991890 2.086370 26 C 4.708572 8.707216 12.385317 6.452555 7.717493 27 C 4.964605 7.998712 10.972954 4.763765 6.602144 28 C 6.082429 9.971768 13.471558 7.362479 8.728397 29 C 6.284083 9.357169 12.179864 5.931374 7.755980 30 C 6.762598 10.267205 13.381583 7.142120 8.748550 31 C 8.187963 11.652174 14.628421 8.364021 9.983875 32 H 2.799621 2.381620 6.073997 3.308868 4.055262 33 H 3.260596 3.879935 7.413525 2.557243 2.075300 34 H 3.274424 2.286752 6.393138 3.354398 2.058640 35 H 4.394223 4.989211 6.953539 2.516413 5.171826 36 H 4.824110 3.972142 5.470347 3.102523 5.121578 37 H 3.893247 4.674579 7.092401 3.844130 5.910813 38 H 5.154300 4.562745 6.351211 0.976447 2.469630 39 H 6.420031 4.494167 4.502895 2.327444 3.853966 40 H 6.955488 2.578363 2.609984 5.840426 5.031973 41 H 8.335925 5.200134 2.599297 4.761565 5.390485 42 H 5.764218 3.041680 5.746430 4.830859 2.129373 43 H 2.451576 6.802577 11.089162 6.083433 6.594741 44 H 7.967119 6.092806 6.628322 4.585800 3.127420 45 H 4.443004 8.699265 12.642761 6.964595 7.987465 46 H 4.885007 7.359778 10.033382 3.817989 5.915063 47 H 6.789381 10.842280 14.475496 8.408994 9.652593 48 H 7.107210 9.822853 12.280784 6.081707 8.045014 6 7 8 9 10 6 N 0.000000 7 N 5.102232 0.000000 8 N 6.962396 2.256502 0.000000 9 N 7.600458 10.645688 12.752749 0.000000 10 C 3.180953 2.946544 4.380340 10.280591 0.000000 11 C 2.481331 4.441187 5.821684 10.017987 1.556831 12 C 3.540584 2.417662 3.596304 10.323262 1.549594 13 C 4.625187 3.312601 4.120148 11.713258 1.531712 14 C 3.005896 5.362752 6.863191 10.067518 2.545410 15 C 1.296058 4.891704 6.454525 8.858748 2.527377 16 C 5.493761 4.140322 4.272367 12.835248 2.571048 17 C 5.436957 3.610969 4.434629 12.073201 2.543502 18 C 1.375158 5.966416 7.766608 6.859904 4.372916 19 C 6.825797 5.033747 4.722817 14.126711 3.861158 20 C 6.779370 4.596359 4.870420 13.425548 3.838605 21 C 6.037734 2.199206 1.322319 12.288453 3.504502 22 C 2.313811 6.415876 7.923594 7.771485 4.749075 23 C 7.357188 5.201340 4.986126 14.372406 4.327629 24 C 2.446966 6.678398 8.638352 5.392419 5.468732 25 C 6.415052 1.323831 1.353052 11.766536 4.038161 26 C 3.732527 7.885371 9.764876 4.832320 6.769556 27 C 2.823303 6.441258 8.571778 4.834790 5.501981 28 C 4.867134 8.735538 10.697489 3.509378 7.859325 29 C 4.207357 7.452478 9.616614 3.511854 6.793281 30 C 5.060503 8.545260 10.632824 2.592412 7.873147 31 C 6.455622 9.673728 11.778209 1.163095 9.187876 32 H 3.327577 4.928613 5.928376 10.927304 2.141985 33 H 2.959967 2.712987 4.211598 9.343068 2.162662 34 H 3.980181 3.297977 3.919007 10.976805 2.202734 35 H 2.758118 5.284291 7.046038 9.258795 2.814122 36 H 4.037987 5.455404 6.747192 11.013845 2.760629 37 H 3.259199 6.373847 7.828255 10.150152 3.496689 38 H 3.739726 1.953632 4.042728 9.569611 1.929140 39 H 5.192912 3.525422 4.780531 11.346983 2.703411 40 H 7.570203 5.852700 5.241123 14.983362 4.725388 41 H 7.517177 5.193804 5.485500 13.818743 4.710446 42 H 6.369777 3.226827 2.152146 12.899156 3.902486 43 H 3.357138 7.250616 8.661656 7.742294 5.762668 44 H 7.132237 2.102471 2.148144 11.956828 4.873170 45 H 4.091614 8.320756 10.051286 5.636788 7.076586 46 H 2.444214 5.663491 7.849722 5.658016 4.701743 47 H 5.835119 9.702647 11.605991 3.487271 8.848407 48 H 4.841727 7.568862 9.783852 3.491763 7.113553 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518697 2.522154 0.000000 14 C 1.529638 3.902941 3.069007 0.000000 15 C 1.502228 2.880420 3.850288 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853256 4.482001 17 C 3.549969 3.642852 1.395766 3.601164 4.884312 18 C 3.663610 4.371762 5.852716 4.278174 2.216728 19 C 4.447466 4.371911 2.449428 4.874844 5.822766 20 C 4.729936 4.799966 2.439699 4.669320 6.144043 21 C 4.799376 2.524885 3.396954 5.990158 5.387964 22 C 3.912727 4.484233 6.145720 4.781232 2.437343 23 C 5.070393 5.069186 2.796046 5.194133 6.515620 24 C 4.920590 5.483931 6.970590 5.317219 3.576231 25 C 5.569170 3.463340 4.003417 6.467178 6.132840 26 C 6.151594 6.644105 8.278207 6.580329 4.721842 27 C 5.190716 5.701106 6.951202 5.363749 4.109385 28 C 7.339789 7.762512 9.368960 7.652150 5.968760 29 C 6.551830 6.969441 8.214730 6.629848 5.495025 30 C 7.515409 7.907668 9.344757 7.677383 6.295497 31 C 8.888672 9.227573 10.637517 8.981050 7.706235 32 H 1.095328 2.815804 2.628406 2.157864 2.114899 33 H 2.845611 1.092649 3.454758 4.176903 2.610195 34 H 2.741754 1.088957 2.866745 4.219557 3.051484 35 H 2.160799 4.173319 3.534678 1.090872 2.732494 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704251 4.013087 1.093147 2.734701 38 H 3.223482 2.413268 2.709762 3.774830 3.728329 39 H 3.727193 3.887346 2.128964 3.585345 4.897901 40 H 5.167373 5.049529 3.426718 5.667201 6.473931 41 H 5.610798 5.714735 3.426387 5.366735 6.999423 42 H 4.960723 2.863732 3.701976 6.235212 5.548605 43 H 4.950111 5.345789 7.143921 5.831276 3.498589 44 H 6.420022 4.446007 4.796304 7.181282 6.979339 45 H 6.339321 6.843955 8.563883 6.879172 4.850090 46 H 4.531420 5.076728 6.085958 4.612465 3.697340 47 H 8.283438 8.680576 10.363711 8.624407 6.868940 48 H 7.015927 7.390459 8.451698 6.966366 6.128709 16 17 18 19 20 16 C 0.000000 17 C 2.373739 0.000000 18 C 6.607990 6.747344 0.000000 19 C 1.385567 2.785570 7.971563 0.000000 20 C 2.760828 1.391666 8.091356 2.427625 0.000000 21 C 3.417164 4.103823 6.807880 4.130232 4.723713 22 C 6.633715 7.237397 1.373183 7.994899 8.514926 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865153 7.703643 1.467805 9.218399 9.079860 25 C 4.582555 4.099708 7.261275 5.181092 4.747038 26 C 9.092611 9.071444 2.508775 10.460335 10.444093 27 C 8.030573 7.448680 2.476562 9.331236 8.825798 28 C 10.275567 10.049381 3.777756 11.633851 11.432993 29 C 9.344911 8.606014 3.756577 10.625762 9.969501 30 C 10.392738 9.845527 4.267534 11.713210 11.222276 31 C 11.731298 11.053826 5.696822 13.035212 12.418187 32 H 2.754045 3.835823 4.316414 3.981576 4.806943 33 H 4.122584 4.470537 3.576207 5.447885 5.721539 34 H 2.914143 4.171966 4.665157 4.198046 5.169102 35 H 4.575888 3.812393 4.067585 5.600034 4.977802 36 H 3.399734 2.967750 5.339085 4.184392 3.826433 37 H 4.577053 4.602298 4.331060 5.543172 5.560893 38 H 3.984042 2.882580 4.847204 5.034265 4.194022 39 H 3.353124 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320384 4.597815 7.070778 3.958604 5.097467 43 H 7.550590 8.273170 2.218365 8.902949 9.538854 44 H 5.463965 4.625825 7.983077 5.940686 5.159631 45 H 9.235532 9.481428 2.741137 10.607380 10.829538 46 H 7.247059 6.471909 2.660820 8.502519 7.838263 47 H 11.219627 11.088387 4.657047 12.587215 12.470984 48 H 9.670065 8.673502 4.626601 10.893220 10.000710 21 22 23 24 25 21 C 0.000000 22 C 6.829434 0.000000 23 C 4.713174 8.822865 0.000000 24 C 7.815442 2.537917 9.737216 0.000000 25 C 2.086972 7.640471 5.231020 7.968305 0.000000 26 C 8.917575 3.035370 11.051384 1.402877 9.143523 27 C 7.919554 3.766427 9.657649 1.403077 7.714390 28 C 9.954426 4.416509 12.138671 2.424502 9.966881 29 C 9.068003 4.950273 10.879316 2.424609 8.669116 30 C 10.025615 5.215749 12.064656 2.800010 9.754381 31 C 11.255608 6.621423 13.323845 4.229326 10.833200 32 H 4.794836 4.236005 4.840829 5.688539 5.922412 33 H 3.252647 3.763326 6.105227 4.577656 3.887589 34 H 2.649063 4.456854 5.153431 5.924502 4.131687 35 H 6.297640 4.863578 5.741091 4.854749 6.446503 36 H 5.964927 5.804036 4.338239 6.371788 6.410821 37 H 6.875224 4.702624 5.954688 5.379272 7.495097 38 H 3.676756 5.578004 5.087419 5.513393 3.139378 39 H 4.575444 7.201778 3.376996 7.304218 4.136883 40 H 4.611784 8.511838 2.163332 9.949843 5.906670 41 H 5.541819 9.383768 2.145451 9.744811 5.234358 42 H 1.080808 6.889377 4.799801 8.197943 3.146937 43 H 7.558631 1.081069 9.793961 2.946642 8.433478 44 H 3.131877 8.475290 5.779032 8.553466 1.081059 45 H 9.110032 2.745817 11.316199 2.163445 9.561221 46 H 7.253919 4.022255 8.733360 2.146481 6.938682 47 H 10.843030 5.084532 13.140603 3.409980 10.914769 48 H 9.361374 5.891426 11.013584 3.410165 8.730065 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791758 0.000000 29 C 2.791126 1.386422 2.428707 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719530 2.451961 2.453131 1.429318 32 H 6.812772 6.127534 8.077191 7.505805 8.383892 33 H 5.690348 4.832123 6.773187 6.067547 6.938370 34 H 6.973473 6.357842 8.186599 7.667369 8.495834 35 H 6.174771 4.652587 7.111872 5.832452 6.968723 36 H 7.656743 6.333079 8.709085 7.565863 8.673116 37 H 6.515999 5.584988 7.613668 6.829696 7.754302 38 H 6.856341 5.120927 7.694569 6.191301 7.408890 39 H 8.699062 6.870074 9.567974 7.933630 9.231416 40 H 11.135139 10.169953 12.358017 11.492357 12.525589 41 H 11.131715 9.360050 12.045606 10.422527 11.726639 42 H 9.235096 8.464827 10.355043 9.672181 10.556886 43 H 2.934258 4.309049 4.265956 5.311084 5.296431 44 H 9.730991 8.148808 10.445557 8.983801 10.106293 45 H 1.085615 3.405967 2.134699 3.876594 3.391150 46 H 3.394984 1.084937 3.876568 2.151673 3.401294 47 H 2.150622 3.877027 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156989 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250114 3.316143 0.000000 34 H 9.856600 2.587001 1.779317 0.000000 35 H 8.208827 3.061826 4.260695 4.715315 0.000000 36 H 9.947961 2.505961 4.735145 4.531406 1.776324 37 H 9.061628 2.488037 4.899692 4.856964 1.774671 38 H 8.570421 4.032744 2.550157 3.470676 3.470063 39 H 10.370779 4.283731 4.506148 4.628503 3.475045 40 H 13.874464 4.519463 6.127197 4.670317 6.485318 41 H 12.857263 5.782259 6.574381 6.174242 5.530614 42 H 11.835385 4.719757 3.649631 2.548351 6.702742 43 H 6.631397 5.175815 4.582209 5.222805 5.926078 44 H 11.089736 6.855894 4.776308 5.183150 7.044047 45 H 4.584502 6.847584 5.920786 7.007428 6.632466 46 H 4.601719 5.549513 4.321169 5.839521 3.811220 47 H 2.670963 8.961068 7.676681 9.038057 8.127268 48 H 2.672963 8.032917 6.545489 8.189581 6.060339 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967123 4.812264 0.000000 39 H 3.088300 4.639658 2.414607 0.000000 40 H 5.007028 6.211945 6.009325 4.953640 0.000000 41 H 4.482194 6.253620 4.750750 2.505189 4.301126 42 H 6.199958 7.013008 4.499766 5.237899 4.202605 43 H 6.851013 5.680480 6.555429 8.257257 9.353654 44 H 7.085203 8.241499 3.659496 4.497568 6.696798 45 H 7.965963 6.713433 7.401231 9.220221 11.194682 46 H 5.503750 4.985041 4.189031 5.838873 9.392107 47 H 9.694845 8.521703 8.734349 10.631886 13.275118 48 H 7.813066 7.251784 6.267038 7.895832 11.816482 41 42 43 44 45 41 H 0.000000 42 H 6.004487 0.000000 43 H 10.426355 7.552419 0.000000 44 H 5.442961 4.163519 9.270923 0.000000 45 H 11.588511 9.306062 2.292193 10.230984 0.000000 46 H 8.328681 7.862658 4.770678 7.345103 4.296477 47 H 13.103769 11.198966 4.726716 11.402313 2.462745 48 H 10.348062 10.056187 6.330286 8.922902 4.961921 46 47 48 46 H 0.000000 47 H 4.961859 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864508 0.0631490 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992408362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448924782 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000001 0.000003 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000003 -0.000001 Rot= 1.000000 0.000003 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 629. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3368 3154. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 629. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2392 896. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000454 -0.000000924 -0.000000401 2 9 0.000000308 -0.000000208 0.000000371 3 9 -0.000000068 0.000000935 0.000000808 4 8 -0.000000182 0.000000533 0.000000458 5 7 0.000000310 0.000000144 0.000000579 6 7 -0.000000307 -0.000000304 -0.000000509 7 7 0.000000147 0.000000025 0.000000752 8 7 -0.000000029 -0.000000444 0.000001448 9 7 -0.000000174 -0.000000187 -0.000000936 10 6 -0.000000150 0.000000407 -0.000000231 11 6 0.000000005 -0.000000345 -0.000000143 12 6 -0.000000045 -0.000000253 0.000000291 13 6 -0.000000065 0.000000301 0.000000812 14 6 -0.000000299 0.000000397 -0.000000459 15 6 0.000000022 -0.000000119 -0.000000783 16 6 0.000000082 0.000000254 -0.000000013 17 6 -0.000000328 0.000000701 0.000000385 18 6 0.000000332 -0.000000439 -0.000000448 19 6 -0.000000020 0.000000339 0.000000480 20 6 -0.000000125 0.000000921 0.000000542 21 6 0.000000121 0.000000387 0.000001394 22 6 0.000000222 -0.000000758 -0.000000700 23 6 -0.000000594 0.000000608 0.000000764 24 6 0.000000075 -0.000000545 -0.000000659 25 6 0.000000896 0.000000334 0.000001611 26 6 -0.000000046 -0.000000682 -0.000000881 27 6 -0.000000043 -0.000000209 -0.000000474 28 6 0.000000215 -0.000000562 -0.000001126 29 6 -0.000000160 0.000000000 -0.000000771 30 6 -0.000000125 -0.000000377 -0.000000673 31 6 -0.000000045 -0.000000285 -0.000000964 32 1 -0.000000045 -0.000000160 -0.000000305 33 1 0.000000345 -0.000000306 0.000000285 34 1 0.000000403 -0.000000317 0.000000444 35 1 -0.000000424 0.000000397 -0.000000504 36 1 -0.000000402 0.000000453 -0.000000472 37 1 -0.000000331 0.000000146 -0.000000874 38 1 -0.000000084 0.000000396 0.000000428 39 1 -0.000000400 0.000000882 0.000000364 40 1 0.000000040 0.000000207 0.000000519 41 1 -0.000000454 0.000001201 0.000000697 42 1 0.000000558 -0.000000424 0.000001123 43 1 0.000000346 -0.000001129 -0.000000738 44 1 0.000000160 0.000000476 0.000001574 45 1 0.000000255 -0.000000931 -0.000000986 46 1 -0.000000233 0.000000110 -0.000000439 47 1 0.000000121 -0.000000852 -0.000001129 48 1 -0.000000241 0.000000203 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001611 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000093 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 20 DE= 4.68D-11 DEPred=-2.74D-11 R=-1.71D+00 Trust test=-1.71D+00 RLast= 2.51D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00120 0.00330 0.00367 0.00533 0.00583 Eigenvalues --- 0.00852 0.01001 0.01323 0.01360 0.01510 Eigenvalues --- 0.01786 0.01816 0.01869 0.02023 0.02045 Eigenvalues --- 0.02060 0.02122 0.02130 0.02165 0.02167 Eigenvalues --- 0.02169 0.02182 0.02196 0.02203 0.02205 Eigenvalues --- 0.02223 0.02243 0.02253 0.02254 0.02271 Eigenvalues --- 0.02437 0.02500 0.02514 0.02818 0.03969 Eigenvalues --- 0.04594 0.04902 0.05095 0.05492 0.05641 Eigenvalues --- 0.05682 0.05701 0.05908 0.06521 0.06624 Eigenvalues --- 0.07383 0.07929 0.08346 0.09229 0.12504 Eigenvalues --- 0.14727 0.15366 0.15836 0.15915 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16008 Eigenvalues --- 0.16048 0.16089 0.16277 0.16624 0.17126 Eigenvalues --- 0.17237 0.19265 0.20266 0.22006 0.22349 Eigenvalues --- 0.22697 0.22972 0.23382 0.23835 0.24054 Eigenvalues --- 0.24472 0.24616 0.24843 0.24976 0.25021 Eigenvalues --- 0.25213 0.25406 0.25866 0.26093 0.27702 Eigenvalues --- 0.28049 0.28895 0.29585 0.30804 0.31985 Eigenvalues --- 0.32857 0.33389 0.34232 0.34445 0.34470 Eigenvalues --- 0.34518 0.34591 0.34742 0.34853 0.35340 Eigenvalues --- 0.35349 0.35380 0.35460 0.35506 0.35518 Eigenvalues --- 0.35574 0.35898 0.35983 0.36040 0.36389 Eigenvalues --- 0.37145 0.41311 0.41564 0.42423 0.42776 Eigenvalues --- 0.43199 0.44964 0.45002 0.45384 0.46137 Eigenvalues --- 0.46480 0.47047 0.47409 0.47478 0.47765 Eigenvalues --- 0.48170 0.49157 0.49688 0.50165 0.52147 Eigenvalues --- 0.53274 0.53742 0.55060 0.56236 0.61376 Eigenvalues --- 0.64513 0.64894 1.26625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.23050447D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42119 0.57881 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 -0.00000 -0.00000 -0.00000 3.30865 R2 3.23893 -0.00000 -0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 -0.00000 0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 -0.00000 0.00000 0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 0.00000 0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 -0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 -0.00000 0.00000 0.00000 2.19793 R16 2.94198 0.00000 -0.00000 0.00000 -0.00000 2.94198 R17 2.92831 -0.00000 -0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 -0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 -0.00000 0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 -0.00000 0.00000 0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 -0.00000 0.00000 2.06595 R28 2.06575 0.00000 -0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 0.00000 2.62987 R31 2.04930 0.00000 -0.00000 0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 -0.00000 -0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 -0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 -0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 -0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 -0.00000 0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 0.00000 -0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 -0.00000 0.00000 0.00000 1.56037 A2 1.86159 0.00000 0.00000 -0.00000 0.00000 1.86160 A3 2.09053 -0.00000 -0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 -0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95711 0.00000 0.00000 -0.00000 0.00000 1.95711 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 0.00000 -0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 -0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 -0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 -0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 -0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 -0.00000 -0.00000 -0.00000 1.91059 A20 1.88477 0.00000 -0.00000 0.00000 -0.00000 1.88477 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A22 1.90278 0.00000 -0.00000 0.00000 0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 0.00000 -0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 -0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 -0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 -0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 -0.00000 0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 -0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 -0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 -0.00000 0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 -0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 -0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 0.00000 2.13190 A43 2.05467 0.00000 -0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00157 -0.00000 -0.00000 0.00000 -0.00000 2.00156 A46 2.07270 0.00000 -0.00000 0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 0.00000 2.20881 A48 2.04918 0.00000 -0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 -0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 -0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 -0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 0.00000 1.92203 A58 2.11033 -0.00000 -0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 -0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 -0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 -0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 -0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10796 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 0.00000 2.09853 A71 2.07661 -0.00000 -0.00000 0.00000 -0.00000 2.07661 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 -0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 -0.00000 -0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 0.00000 2.09019 A76 2.10314 -0.00000 -0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 0.00000 2.09081 A79 2.10281 0.00000 -0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 0.00000 -0.00000 0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 0.00000 -0.00000 0.00000 0.00000 0.00527 D2 -3.12072 0.00000 -0.00000 0.00001 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12486 -0.00000 0.00001 -0.00000 0.00001 3.12487 D5 -2.84284 0.00000 0.00001 -0.00001 0.00000 -2.84284 D6 -0.75877 -0.00000 0.00001 -0.00001 -0.00000 -0.75877 D7 1.35409 -0.00000 0.00001 -0.00001 -0.00000 1.35409 D8 3.00362 0.00000 0.00000 -0.00001 -0.00000 3.00362 D9 0.01504 0.00000 -0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 -0.00000 0.00000 0.00000 -1.01686 D11 1.05959 -0.00000 -0.00000 0.00000 -0.00000 1.05959 D12 3.12965 -0.00000 -0.00000 0.00000 -0.00000 3.12965 D13 1.93618 0.00000 -0.00000 -0.00000 -0.00001 1.93618 D14 -2.27055 -0.00000 0.00000 -0.00001 -0.00001 -2.27056 D15 -0.20048 -0.00000 0.00000 -0.00001 -0.00001 -0.20049 D16 -0.02250 0.00000 -0.00000 0.00000 0.00000 -0.02249 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99061 0.00000 -0.00000 0.00001 0.00001 -2.99060 D19 0.15701 0.00000 -0.00000 0.00001 0.00000 0.15702 D20 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 -0.00000 0.00000 -0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00001 -0.00001 -0.00322 D25 3.13082 0.00000 -0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00001 -0.00001 0.01893 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 -0.00000 0.00001 0.00001 -0.00968 D29 3.13964 0.00000 -0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 0.00000 -0.91612 D31 1.23793 -0.00000 0.00000 -0.00000 0.00000 1.23793 D32 -2.99482 -0.00000 0.00000 -0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 -0.00000 0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 -0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 0.00000 -2.94014 D38 -0.88971 0.00000 0.00000 -0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 -0.00000 0.00001 0.00000 1.24371 D40 -0.83689 0.00000 -0.00000 0.00001 0.00000 -0.83689 D41 -2.94569 -0.00000 -0.00000 0.00001 0.00000 -2.94569 D42 -2.98289 0.00000 -0.00000 0.00001 0.00000 -2.98288 D43 1.21970 0.00000 -0.00000 0.00001 0.00000 1.21971 D44 -0.88910 0.00000 -0.00000 0.00001 0.00000 -0.88909 D45 -0.88091 -0.00000 -0.00000 0.00000 0.00000 -0.88091 D46 -2.96151 0.00000 -0.00000 0.00001 0.00000 -2.96150 D47 1.21288 -0.00000 -0.00000 0.00001 0.00000 1.21288 D48 -3.04498 0.00000 -0.00000 0.00000 0.00000 -3.04498 D49 0.08918 0.00000 -0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 -0.00000 -0.00000 1.16894 D51 -1.98009 -0.00000 -0.00000 0.00000 -0.00000 -1.98009 D52 -0.94240 -0.00000 -0.00000 0.00000 -0.00000 -0.94240 D53 2.19175 -0.00000 -0.00000 0.00000 0.00000 2.19175 D54 1.11657 0.00000 0.00000 0.00000 0.00000 1.11658 D55 -0.98084 0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00001 -3.07542 D57 -1.04854 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11997 D61 1.06579 -0.00000 0.00000 -0.00000 0.00000 1.06580 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02878 D63 1.88658 -0.00000 0.00002 -0.00001 0.00001 1.88659 D64 -1.23760 -0.00000 0.00001 -0.00001 0.00001 -1.23759 D65 -2.23445 -0.00000 0.00002 -0.00001 0.00001 -2.23444 D66 0.92455 -0.00000 0.00001 -0.00001 0.00001 0.92456 D67 -0.14731 -0.00000 0.00001 -0.00001 0.00001 -0.14730 D68 3.01169 -0.00000 0.00001 -0.00001 0.00001 3.01170 D69 -0.00364 0.00000 -0.00000 0.00000 0.00000 -0.00364 D70 3.12959 0.00000 -0.00000 0.00000 0.00000 3.12959 D71 -3.13808 0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 -0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 -0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 -0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 -0.00000 0.00000 0.00000 -0.00232 D79 0.00319 0.00000 -0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 -0.00000 0.00000 0.00000 -3.13572 D81 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D82 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 -0.00000 0.00000 0.00000 0.00368 D86 -3.12475 -0.00000 -0.00001 -0.00000 -0.00001 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00001 3.12872 D88 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D89 -2.95815 -0.00000 -0.00007 -0.00000 -0.00007 -2.95822 D90 0.18630 -0.00000 -0.00007 -0.00000 -0.00007 0.18623 D91 0.20061 -0.00000 -0.00007 -0.00000 -0.00007 0.20054 D92 -2.93812 -0.00000 -0.00007 -0.00000 -0.00007 -2.93820 D93 -3.14132 0.00000 -0.00000 0.00000 0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 0.00000 -0.00000 -3.12972 D102 0.02617 -0.00000 -0.00001 -0.00000 -0.00001 0.02616 D103 0.00903 0.00000 -0.00000 0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 -0.00001 -0.00000 -0.00001 -3.11828 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 -0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D108 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 -0.00000 0.00000 -0.00434 D110 -3.13919 -0.00000 -0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00001 0.00000 0.00001 3.12314 D112 -0.01172 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 -0.00000 0.00000 -0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 -0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 -0.00000 0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 -0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-5.253879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666369 2.622479 2 9 0 -3.555390 -0.966407 1.769298 3 9 0 -6.962345 -0.892097 -1.447313 4 8 0 -0.771058 0.250091 -1.225947 5 7 0 -2.107275 1.983594 0.748211 6 7 0 1.548473 -1.080831 0.259656 7 7 0 -1.831389 2.689212 -0.369687 8 7 0 -3.692615 3.487784 0.625263 9 7 0 8.589007 0.983261 -1.724620 10 6 0 -1.492577 -0.226760 -0.115889 11 6 0 -0.878229 -1.597563 0.293010 12 6 0 -1.353524 0.788749 1.046284 13 6 0 -2.971505 -0.419545 -0.464817 14 6 0 -0.803512 -2.546914 -0.904045 15 6 0 0.481439 -1.427279 0.908638 16 6 0 -3.932296 -0.775419 0.481630 17 6 0 -3.422683 -0.232982 -1.772408 18 6 0 2.645157 -0.978019 1.082926 19 6 0 -5.275446 -0.939925 0.183838 20 6 0 -4.760329 -0.388428 -2.123513 21 6 0 -3.225087 2.461891 1.316268 22 6 0 2.398283 -1.257603 2.404485 23 6 0 -5.667550 -0.739273 -1.133392 24 6 0 3.930250 -0.573914 0.500101 25 6 0 -2.810297 3.580029 -0.396381 26 6 0 5.129163 -0.655867 1.223949 27 6 0 3.962942 -0.088719 -0.816007 28 6 0 6.328585 -0.255222 0.657057 29 6 0 5.157627 0.313150 -1.393412 30 6 0 6.348399 0.233676 -0.657663 31 6 0 7.583525 0.646760 -1.246536 32 1 0 -1.543341 -2.020639 1.053521 33 1 0 -0.298595 1.051314 1.156132 34 1 0 -1.723732 0.385131 1.987488 35 1 0 -0.125568 -2.143541 -1.657493 36 1 0 -1.792206 -2.676846 -1.352160 37 1 0 -0.433357 -3.525602 -0.587618 38 1 0 -0.968628 1.203491 -1.299714 39 1 0 -2.689904 0.035163 -2.525504 40 1 0 -5.988761 -1.212156 0.953043 41 1 0 -5.102137 -0.241722 -3.142300 42 1 0 -3.647384 2.040641 2.217577 43 1 0 3.080204 -1.234568 3.243034 44 1 0 -2.879174 4.322336 -1.179276 45 1 0 5.130930 -1.048423 2.236104 46 1 0 3.033754 -0.031017 -1.373114 47 1 0 7.253810 -0.322641 1.220363 48 1 0 5.177834 0.690838 -2.410769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442742 0.000000 3 F 8.752930 4.686091 0.000000 4 O 4.559722 4.266599 6.299653 0.000000 5 N 4.998832 3.441245 6.054885 2.947509 0.000000 6 N 2.562493 5.323676 8.682361 3.059182 4.795194 7 N 5.880301 4.572853 6.349312 2.794064 1.350446 8 N 7.090429 4.600811 5.845516 4.737629 2.188836 9 N 9.348664 12.786518 15.666474 9.401969 11.023884 10 C 3.819922 2.890710 5.668661 1.407198 2.451569 11 C 2.841853 3.121694 6.367329 2.394272 3.813456 12 C 3.595672 2.907153 6.364129 2.406751 1.443829 13 C 4.992142 2.373026 4.137077 2.422746 2.827262 14 C 3.952120 4.149409 6.400374 2.815655 4.995524 15 C 1.750865 4.153206 7.826036 2.989778 4.285001 16 C 5.223333 1.355221 3.593832 3.736431 3.318723 17 C 6.226165 3.619283 3.615152 2.750109 3.605139 18 C 2.538276 6.238431 9.935471 4.302287 5.609705 19 C 6.538952 2.339440 2.347033 4.867560 4.347734 20 C 7.382442 4.115813 2.357923 4.138552 4.572962 21 C 5.876648 3.473840 5.731815 4.168593 1.341998 22 C 1.713969 5.994538 10.128737 5.049545 5.792121 23 C 7.491777 3.597001 1.341043 4.996302 4.861069 24 C 3.977936 7.602613 11.069882 5.075482 6.561564 25 C 7.021428 5.090718 6.192243 3.991886 2.086368 26 C 4.708572 8.707198 12.385314 6.452546 7.717456 27 C 4.964608 7.998716 10.972960 4.763780 6.602182 28 C 6.082430 9.971752 13.471555 7.362471 8.728364 29 C 6.284086 9.357172 12.179870 5.931384 7.756013 30 C 6.762600 10.267199 13.381584 7.142120 8.748549 31 C 8.187966 11.652167 14.628422 8.364020 9.983875 32 H 2.799621 2.381613 6.073991 3.308868 4.055258 33 H 3.260608 3.879934 7.413524 2.557240 2.075300 34 H 3.274425 2.286752 6.393139 3.354398 2.058640 35 H 4.394219 4.989210 6.953546 2.516419 5.171829 36 H 4.824108 3.972143 5.470349 3.102521 5.121575 37 H 3.893242 4.674572 7.092398 3.844134 5.910811 38 H 5.154307 4.562744 6.351213 0.976446 2.469630 39 H 6.420036 4.494166 4.502894 2.327448 3.853965 40 H 6.955482 2.578364 2.609983 5.840427 5.031969 41 H 8.335925 5.200134 2.599297 4.761568 5.390483 42 H 5.764219 3.041670 5.746419 4.830857 2.129373 43 H 2.451574 6.802567 11.089158 6.083438 6.594744 44 H 7.967126 6.092796 6.628306 4.585794 3.127419 45 H 4.443004 8.699241 12.642757 6.964582 7.987401 46 H 4.885010 7.359792 10.033392 3.818020 5.915138 47 H 6.789381 10.842259 14.475491 8.408981 9.652542 48 H 7.107213 9.822862 12.280793 6.081725 8.045072 6 7 8 9 10 6 N 0.000000 7 N 5.102231 0.000000 8 N 6.962393 2.256503 0.000000 9 N 7.600457 10.645692 12.752758 0.000000 10 C 3.180952 2.946541 4.380332 10.280589 0.000000 11 C 2.481332 4.441184 5.821676 10.017986 1.556831 12 C 3.540580 2.417661 3.596302 10.323259 1.549594 13 C 4.625187 3.312595 4.120133 11.713257 1.531713 14 C 3.005899 5.362750 6.863183 10.067516 2.545411 15 C 1.296058 4.891706 6.454523 8.858748 2.527378 16 C 5.493758 4.140316 4.272350 12.835246 2.571047 17 C 5.436960 3.610964 4.434612 12.073203 2.543503 18 C 1.375158 5.966416 7.766608 6.859905 4.372915 19 C 6.825795 5.033742 4.722797 14.126710 3.861158 20 C 6.779373 4.596354 4.870400 13.425551 3.838606 21 C 6.037730 2.199207 1.322319 12.288457 3.504498 22 C 2.313810 6.415879 7.923596 7.771489 4.749076 23 C 7.357189 5.201335 4.986105 14.372407 4.327629 24 C 2.446966 6.678398 8.638352 5.392420 5.468731 25 C 6.415051 1.323831 1.353053 11.766544 4.038156 26 C 3.732532 7.885335 9.764837 4.832320 6.769545 27 C 2.823296 6.441302 8.571825 4.834790 5.501992 28 C 4.867138 8.735506 10.697456 3.509378 7.859315 29 C 4.207352 7.452518 9.616659 3.511854 6.793289 30 C 5.060503 8.545262 10.632830 2.592412 7.873146 31 C 6.455621 9.673732 11.778217 1.163095 9.187875 32 H 3.327578 4.928609 5.928364 10.927304 2.141984 33 H 2.959962 2.712985 4.211600 9.343063 2.162661 34 H 3.980173 3.297977 3.919006 10.976798 2.202734 35 H 2.758120 5.284295 7.046035 9.258791 2.814126 36 H 4.037989 5.455398 6.747178 11.013841 2.760628 37 H 3.259207 6.373845 7.828245 10.150156 3.496689 38 H 3.739728 1.953630 4.042726 9.569610 1.929141 39 H 5.192918 3.525418 4.780518 11.346988 2.703412 40 H 7.570200 5.852694 5.241103 14.983359 4.725388 41 H 7.517181 5.193799 5.485481 13.818749 4.710447 42 H 6.369771 3.226828 2.152146 12.899157 3.902482 43 H 3.357138 7.250624 8.661663 7.742303 5.762670 44 H 7.132237 2.102471 2.148145 11.956839 4.873163 45 H 4.091625 8.320694 10.051215 5.636787 7.076571 46 H 2.444199 5.663579 7.849810 5.658016 4.701766 47 H 5.835125 9.702595 11.605934 3.487270 8.848392 48 H 4.841719 7.568931 9.783928 3.491764 7.113567 11 12 13 14 15 11 C 0.000000 12 C 2.547118 0.000000 13 C 2.518696 2.522154 0.000000 14 C 1.529638 3.902941 3.069008 0.000000 15 C 1.502228 2.880420 3.850289 2.488071 0.000000 16 C 3.168410 3.068472 1.394822 3.853256 4.481999 17 C 3.549970 3.642853 1.395766 3.601167 4.884314 18 C 3.663611 4.371757 5.852716 4.278177 2.216729 19 C 4.447463 4.371910 2.449428 4.874844 5.822764 20 C 4.729936 4.799966 2.439699 4.669322 6.144044 21 C 4.799371 2.524884 3.396946 5.990154 5.387962 22 C 3.912727 4.484232 6.145719 4.781233 2.437343 23 C 5.070392 5.069186 2.796047 5.194134 6.515619 24 C 4.920591 5.483926 6.970589 5.317223 3.576232 25 C 5.569165 3.463338 4.003407 6.467174 6.132840 26 C 6.151601 6.644074 8.278200 6.580353 4.721847 27 C 5.190710 5.701131 6.951211 5.363726 4.109381 28 C 7.339794 7.762486 9.368953 7.652170 5.968763 29 C 6.551824 6.969462 8.214737 6.629828 5.495022 30 C 7.515408 7.907665 9.344757 7.677383 6.295498 31 C 8.888671 9.227570 10.637516 8.981049 7.706235 32 H 1.095328 2.815803 2.628402 2.157864 2.114900 33 H 2.845611 1.092649 3.454757 4.176903 2.610197 34 H 2.741752 1.088957 2.866747 4.219557 3.051479 35 H 2.160799 4.173321 3.534684 1.090872 2.732492 36 H 2.169515 4.237372 2.696948 1.093255 3.441233 37 H 2.165815 4.704250 4.013086 1.093147 2.734702 38 H 3.223483 2.413267 2.709763 3.774833 3.728333 39 H 3.727195 3.887347 2.128964 3.585349 4.897905 40 H 5.167371 5.049528 3.426718 5.667201 6.473927 41 H 5.610798 5.714735 3.426387 5.366737 6.999425 42 H 4.960716 2.863731 3.701968 6.235206 5.548601 43 H 4.950111 5.345790 7.143920 5.831274 3.498589 44 H 6.420016 4.446005 4.796292 7.181276 6.979339 45 H 6.339334 6.843904 8.563872 6.879216 4.850100 46 H 4.531407 5.076782 6.085975 4.612415 3.697331 47 H 8.283445 8.680536 10.363700 8.624438 6.868946 48 H 7.015917 7.390496 8.451710 6.966330 6.128704 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607987 6.747347 0.000000 19 C 1.385567 2.785569 7.971560 0.000000 20 C 2.760828 1.391666 8.091359 2.427624 0.000000 21 C 3.417154 4.103815 6.807877 4.130220 4.723704 22 C 6.633710 7.237399 1.373183 7.994894 8.514926 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865150 7.703646 1.467805 9.218397 9.079864 25 C 4.582544 4.099697 7.261275 5.181080 4.747026 26 C 9.092600 9.071442 2.508776 10.460326 10.444093 27 C 8.030580 7.448690 2.476563 9.331241 8.825806 28 C 10.275557 10.049380 3.777757 11.633843 11.432993 29 C 9.344916 8.606022 3.756578 10.625767 9.969509 30 C 10.392735 9.845530 4.267535 11.713208 11.222280 31 C 11.731296 11.053828 5.696823 13.035210 12.418190 32 H 2.754040 3.835820 4.316415 3.981570 4.806939 33 H 4.122583 4.470536 3.576203 5.447884 5.721538 34 H 2.914145 4.171968 4.665147 4.198047 5.169105 35 H 4.575892 3.812403 4.067586 5.600039 4.977811 36 H 3.399735 2.967749 5.339087 4.184393 3.826433 37 H 4.577049 4.602298 4.331068 5.543167 5.560892 38 H 3.984043 2.882582 4.847206 5.034266 4.194025 39 H 3.353123 1.084445 6.519983 3.869930 2.151206 40 H 2.154534 3.869318 8.638068 1.083792 3.413615 41 H 3.845287 2.167312 8.855237 3.403045 1.084566 42 H 3.320373 4.597808 7.070772 3.958592 5.097459 43 H 7.550585 8.273172 2.218366 8.902943 9.538854 44 H 5.463953 4.625811 7.983079 5.940672 5.159615 45 H 9.235517 9.481425 2.741140 10.607368 10.829537 46 H 7.247073 6.471925 2.660819 8.502531 7.838276 47 H 11.219612 11.088383 4.657048 12.587203 12.470981 48 H 9.670075 8.673514 4.626602 10.893229 10.000721 21 22 23 24 25 21 C 0.000000 22 C 6.829433 0.000000 23 C 4.713163 8.822862 0.000000 24 C 7.815439 2.537919 9.737217 0.000000 25 C 2.086971 7.640474 5.231008 7.968305 0.000000 26 C 8.917535 3.035368 11.051381 1.402877 9.143484 27 C 7.919594 3.766433 9.657656 1.403077 7.714438 28 C 9.954392 4.416508 12.138668 2.424502 9.966847 29 C 9.068040 4.950279 10.879322 2.424609 8.669162 30 C 10.025616 5.215753 12.064657 2.800011 9.754386 31 C 11.255611 6.621427 13.323846 4.229327 10.833207 32 H 4.794828 4.236005 4.840824 5.688540 5.922404 33 H 3.252649 3.763328 6.105227 4.577649 3.887588 34 H 2.649063 4.456846 5.153433 5.924492 4.131686 35 H 6.297640 4.863576 5.741098 4.854750 6.446504 36 H 5.964920 5.804037 4.338241 6.371790 6.410811 37 H 6.875217 4.702626 5.954685 5.379281 7.495092 38 H 3.676756 5.578008 5.087421 5.513394 3.139376 39 H 4.575438 7.201783 3.376996 7.304225 4.136874 40 H 4.611773 8.511831 2.163332 9.949839 5.906659 41 H 5.541811 9.383770 2.145451 9.744816 5.234346 42 H 1.080808 6.889372 4.799790 8.197937 3.146937 43 H 7.558633 1.081069 9.793958 2.946646 8.433486 44 H 3.131877 8.475295 5.779017 8.553469 1.081059 45 H 9.109963 2.745809 11.316194 2.163445 9.561152 46 H 7.253996 4.022263 8.733372 2.146481 6.938774 47 H 10.842975 5.084529 13.140596 3.409980 10.914712 48 H 9.361437 5.891434 11.013594 3.410165 8.730144 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453131 1.429317 32 H 6.812780 6.127529 8.077197 7.505799 8.383892 33 H 5.690310 4.832154 6.773155 6.067571 6.938365 34 H 6.973438 6.357860 8.186569 7.667383 8.495826 35 H 6.174794 4.652559 7.111890 5.832428 6.968720 36 H 7.656765 6.333056 8.709103 7.565841 8.673114 37 H 6.516041 5.584960 7.613703 6.829672 7.754308 38 H 6.856322 5.120954 7.694551 6.191324 7.408890 39 H 8.699065 6.870086 9.567976 7.933640 9.231422 40 H 11.135129 10.169958 12.358008 11.492361 12.525586 41 H 11.131718 9.360059 12.045609 10.422535 11.726644 42 H 9.235055 8.464862 10.355007 9.672213 10.556884 43 H 2.934252 4.309062 4.265956 5.311097 5.296440 44 H 9.730954 8.148860 10.445524 8.983852 10.106301 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250109 3.316145 0.000000 34 H 9.856592 2.586999 1.779317 0.000000 35 H 8.208824 3.061826 4.260695 4.715315 0.000000 36 H 9.947958 2.505961 4.735143 4.531407 1.776324 37 H 9.061632 2.488034 4.899693 4.856962 1.774672 38 H 8.570421 4.032744 2.550153 3.470676 3.470069 39 H 10.370784 4.283730 4.506147 4.628505 3.475056 40 H 13.874461 4.519458 6.127196 4.670319 6.485323 41 H 12.857268 5.782255 6.574380 6.174244 5.530624 42 H 11.835385 4.719748 3.649633 2.548351 6.702741 43 H 6.631406 5.175814 4.582216 5.222799 5.926075 44 H 11.089746 6.855885 4.776306 5.183148 7.044047 45 H 4.584501 6.847599 5.920725 7.007374 6.632507 46 H 4.601719 5.549501 4.321236 5.839564 3.811161 47 H 2.670963 8.961077 7.676633 9.038013 8.127296 48 H 2.672963 8.032907 6.545532 8.189611 6.060297 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967121 4.812268 0.000000 39 H 3.088298 4.639661 2.414610 0.000000 40 H 5.007030 6.211939 6.009326 4.953640 0.000000 41 H 4.482194 6.253620 4.750753 2.505189 4.301125 42 H 6.199951 7.012999 4.499766 5.237894 4.202592 43 H 6.851012 5.680479 6.555436 8.257263 9.353646 44 H 7.085191 8.241493 3.659492 4.497555 6.696784 45 H 7.966004 6.713503 7.401199 9.220223 11.194668 46 H 5.503703 4.984977 4.189089 5.838890 9.392118 47 H 9.694873 8.521754 8.734321 10.631885 13.275104 48 H 7.813028 7.251738 6.267077 7.895845 11.816491 41 42 43 44 45 41 H 0.000000 42 H 6.004479 0.000000 43 H 10.426358 7.552417 0.000000 44 H 5.442945 4.163519 9.270933 0.000000 45 H 11.588514 9.305991 2.292169 10.230916 0.000000 46 H 8.328693 7.862725 4.770694 7.345201 4.296477 47 H 13.103770 11.198910 4.726711 11.402256 2.462744 48 H 10.348072 10.056243 6.330302 8.922988 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864512 0.0631490 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4996831343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4453347482 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3593 834. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2807 2615. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000286 -0.000000613 -0.000000329 2 9 0.000000144 -0.000000206 0.000000514 3 9 -0.000000240 0.000000897 0.000000743 4 8 -0.000000302 0.000000231 0.000000320 5 7 0.000000483 -0.000000114 0.000001124 6 7 -0.000000264 -0.000000252 -0.000000362 7 7 -0.000000148 0.000000498 0.000001533 8 7 0.000000752 0.000000452 0.000001739 9 7 -0.000000273 -0.000000240 -0.000000895 10 6 -0.000000129 0.000000387 0.000000045 11 6 0.000000179 -0.000000502 -0.000000182 12 6 0.000000257 -0.000000288 0.000000400 13 6 0.000000011 0.000000248 0.000000464 14 6 -0.000000401 0.000000467 -0.000000433 15 6 -0.000000004 -0.000000180 -0.000000795 16 6 0.000000202 0.000000217 0.000000031 17 6 -0.000000227 0.000000708 0.000000439 18 6 0.000000404 -0.000000387 -0.000000434 19 6 -0.000000250 0.000000321 0.000000388 20 6 -0.000000170 0.000000934 0.000000489 21 6 0.000000200 -0.000000314 0.000000748 22 6 0.000000148 -0.000000934 -0.000000899 23 6 -0.000000279 0.000000682 0.000000915 24 6 -0.000000036 -0.000000494 -0.000000737 25 6 0.000000069 0.000000185 0.000000640 26 6 0.000000008 -0.000000687 -0.000001001 27 6 0.000000050 -0.000000108 -0.000000436 28 6 0.000000061 -0.000000653 -0.000001107 29 6 -0.000000287 -0.000000042 -0.000000694 30 6 -0.000000224 -0.000000372 -0.000000672 31 6 0.000000148 -0.000000184 -0.000001064 32 1 0.000000046 -0.000000191 -0.000000281 33 1 0.000000290 -0.000000296 0.000000345 34 1 0.000000383 -0.000000323 0.000000360 35 1 -0.000000384 0.000000424 -0.000000566 36 1 -0.000000385 0.000000430 -0.000000480 37 1 -0.000000299 0.000000123 -0.000000928 38 1 -0.000000138 0.000000357 0.000000447 39 1 -0.000000369 0.000000900 0.000000376 40 1 0.000000089 0.000000197 0.000000581 41 1 -0.000000447 0.000001202 0.000000687 42 1 0.000000540 -0.000000413 0.000001081 43 1 0.000000407 -0.000001124 -0.000000737 44 1 0.000000103 0.000000592 0.000001606 45 1 0.000000291 -0.000001029 -0.000000904 46 1 -0.000000195 0.000000152 -0.000000476 47 1 0.000000163 -0.000000902 -0.000001071 48 1 -0.000000261 0.000000243 -0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001739 RMS 0.000000563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000423 RMS 0.000000091 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 21 DE= -4.41D-11 DEPred=-5.25D-11 R= 8.40D-01 Trust test= 8.40D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00165 0.00304 0.00364 0.00530 0.00557 Eigenvalues --- 0.00849 0.01004 0.01277 0.01357 0.01510 Eigenvalues --- 0.01782 0.01820 0.01872 0.02019 0.02045 Eigenvalues --- 0.02060 0.02122 0.02130 0.02164 0.02168 Eigenvalues --- 0.02170 0.02182 0.02196 0.02202 0.02207 Eigenvalues --- 0.02223 0.02244 0.02253 0.02255 0.02271 Eigenvalues --- 0.02432 0.02496 0.02511 0.02819 0.03995 Eigenvalues --- 0.04533 0.04915 0.05077 0.05480 0.05640 Eigenvalues --- 0.05680 0.05701 0.05897 0.06531 0.06622 Eigenvalues --- 0.07390 0.07950 0.08330 0.09227 0.12435 Eigenvalues --- 0.14718 0.15186 0.15795 0.15907 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16008 Eigenvalues --- 0.16049 0.16086 0.16282 0.16579 0.17157 Eigenvalues --- 0.17272 0.19280 0.20241 0.21997 0.22303 Eigenvalues --- 0.22673 0.22882 0.23350 0.23867 0.24019 Eigenvalues --- 0.24461 0.24558 0.24838 0.24969 0.25015 Eigenvalues --- 0.25191 0.25348 0.25866 0.26161 0.27726 Eigenvalues --- 0.27870 0.28875 0.29614 0.30965 0.31893 Eigenvalues --- 0.32817 0.33183 0.34236 0.34446 0.34464 Eigenvalues --- 0.34531 0.34583 0.34748 0.34841 0.35340 Eigenvalues --- 0.35349 0.35374 0.35460 0.35510 0.35531 Eigenvalues --- 0.35583 0.35900 0.36004 0.36050 0.36293 Eigenvalues --- 0.37134 0.41338 0.41572 0.42438 0.42738 Eigenvalues --- 0.43052 0.44826 0.45183 0.45356 0.46098 Eigenvalues --- 0.46476 0.46897 0.47334 0.47423 0.47759 Eigenvalues --- 0.48079 0.49153 0.49646 0.50002 0.52109 Eigenvalues --- 0.53104 0.53693 0.54873 0.56257 0.61054 Eigenvalues --- 0.64634 0.64777 1.26816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.01260172D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65181570D-03 Quartic linear search produced a step of -0.13714. Iteration 1 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30865 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 -0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 -0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 -0.00000 0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 -0.00000 -0.00000 -0.00000 2.19793 R16 2.94198 0.00000 0.00000 0.00000 0.00000 2.94198 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 -0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 -0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 -0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 -0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 -0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 -0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 -0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 -0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 -0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 -0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 -0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 -0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 -0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 -0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 -0.00000 0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 -0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 -0.00000 0.00000 0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 -0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95711 0.00000 -0.00000 0.00000 0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 -0.00000 -0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 -0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 -0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 -0.00000 -0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91840 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 -0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 -0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 -0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 -0.00000 0.00000 0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 0.00000 -0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 -0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 -0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 0.00000 -0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 -0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 -0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 -0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 -0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 -0.00000 -0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 -0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 -0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 -0.00000 -0.00000 0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 -0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 -0.00000 0.00000 0.00000 2.10797 A70 2.09853 0.00000 -0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 0.00000 -0.00000 0.00000 0.00000 2.10711 A73 2.07157 0.00000 0.00000 -0.00000 0.00000 2.07157 A74 2.10450 -0.00000 -0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 -0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 -0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 -0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00527 -0.00000 -0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 -0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 -0.00000 0.00000 0.00000 3.12487 D5 -2.84284 -0.00000 -0.00000 -0.00000 -0.00000 -2.84284 D6 -0.75877 -0.00000 0.00000 0.00000 0.00000 -0.75877 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00362 D9 0.01504 -0.00000 -0.00000 0.00000 -0.00000 0.01504 D10 -1.01686 -0.00000 -0.00000 -0.00000 -0.00000 -1.01687 D11 1.05959 0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93618 -0.00000 0.00000 -0.00001 -0.00001 1.93617 D14 -2.27056 0.00000 0.00000 -0.00001 -0.00000 -2.27056 D15 -0.20049 -0.00000 0.00000 -0.00001 -0.00001 -0.20050 D16 -0.02249 -0.00000 -0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 -0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 -0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 -0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 -0.00000 0.00000 0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 -0.00000 -0.00000 -3.12614 D24 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 -0.00000 -0.00000 -0.00000 3.13082 D26 0.01893 0.00000 0.00000 0.00001 0.00001 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 -0.00001 -0.00001 -0.00968 D29 3.13964 -0.00000 -0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 -0.00000 0.00000 0.00000 -0.91611 D31 1.23793 0.00000 -0.00000 0.00000 0.00000 1.23793 D32 -2.99482 0.00000 -0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 -0.00000 0.00000 0.00000 -2.98586 D34 -0.83182 0.00000 -0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 -0.00000 0.00000 0.00000 1.21862 D36 1.18900 -0.00000 -0.00000 0.00000 0.00000 1.18900 D37 -2.94014 -0.00000 -0.00000 0.00000 0.00000 -2.94014 D38 -0.88971 -0.00000 -0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 -0.00000 -0.00000 -0.00000 1.24371 D40 -0.83689 -0.00000 -0.00000 -0.00000 -0.00000 -0.83689 D41 -2.94569 0.00000 -0.00000 -0.00000 -0.00000 -2.94569 D42 -2.98288 -0.00000 -0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 -0.00000 -0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 -0.00000 0.00000 -0.00000 -0.88909 D45 -0.88091 0.00000 -0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 0.00000 -0.00000 0.00000 0.00000 -2.96150 D47 1.21288 0.00000 -0.00000 0.00000 0.00000 1.21288 D48 -3.04498 -0.00000 -0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 -0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98009 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19175 -0.00000 -0.00000 0.00000 0.00000 2.19176 D54 1.11658 -0.00000 -0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 -0.00000 -0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 -0.00000 -0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 0.00000 -0.00000 -0.00000 -0.00000 -1.04854 D58 3.13723 0.00000 -0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 0.00000 -0.00000 -0.00000 -0.00000 1.04265 D60 -3.11997 -0.00000 -0.00000 -0.00000 -0.00000 -3.11998 D61 1.06580 0.00000 -0.00000 -0.00000 -0.00000 1.06580 D62 -1.02878 -0.00000 -0.00000 -0.00000 -0.00000 -1.02878 D63 1.88659 0.00000 -0.00000 0.00000 0.00000 1.88659 D64 -1.23759 0.00000 -0.00000 0.00000 0.00000 -1.23759 D65 -2.23444 -0.00000 -0.00000 0.00000 0.00000 -2.23444 D66 0.92456 -0.00000 -0.00000 0.00000 0.00000 0.92456 D67 -0.14730 0.00000 -0.00000 0.00000 0.00000 -0.14730 D68 3.01170 -0.00000 -0.00000 0.00000 0.00000 3.01170 D69 -0.00364 0.00000 -0.00000 0.00000 0.00000 -0.00364 D70 3.12959 0.00000 -0.00000 0.00000 0.00000 3.12959 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 -0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 -0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 -0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 -0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 -0.00000 0.00000 0.00000 -3.13572 D81 0.00113 0.00000 -0.00000 0.00000 0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 -0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 -0.00000 -0.00000 -3.12476 D87 3.12872 -0.00000 -0.00000 0.00000 -0.00000 3.12872 D88 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D89 -2.95822 0.00000 0.00001 -0.00002 -0.00001 -2.95823 D90 0.18623 0.00000 0.00001 -0.00002 -0.00001 0.18622 D91 0.20054 0.00000 0.00001 -0.00002 -0.00001 0.20053 D92 -2.93820 0.00000 0.00001 -0.00002 -0.00001 -2.93821 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 0.00000 -0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 0.00000 0.00000 -0.00000 -0.00000 0.02616 D103 0.00902 -0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 0.00000 0.00000 -0.00000 -0.00000 -3.11829 D105 3.13128 -0.00000 -0.00000 0.00000 0.00000 3.13128 D106 -0.00707 0.00000 -0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 -0.00000 -0.00000 0.00000 0.00000 -0.00754 D108 3.13730 0.00000 -0.00000 0.00000 0.00000 3.13730 D109 -0.00434 0.00000 -0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12314 0.00000 -0.00000 0.00000 0.00000 3.12314 D112 -0.01171 -0.00000 -0.00000 0.00000 0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 -0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 -0.00000 0.00000 0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 -0.00000 -0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.845388D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748109 -1.666376 2.622478 2 9 0 -3.555396 -0.966399 1.769301 3 9 0 -6.962344 -0.892098 -1.447316 4 8 0 -0.771061 0.250089 -1.225947 5 7 0 -2.107274 1.983595 0.748213 6 7 0 1.548472 -1.080828 0.259657 7 7 0 -1.831386 2.689216 -0.369682 8 7 0 -3.692611 3.487788 0.625267 9 7 0 8.589006 0.983263 -1.724621 10 6 0 -1.492578 -0.226761 -0.115888 11 6 0 -0.878229 -1.597564 0.293011 12 6 0 -1.353524 0.788750 1.046284 13 6 0 -2.971505 -0.419546 -0.464815 14 6 0 -0.803511 -2.546913 -0.904046 15 6 0 0.481438 -1.427279 0.908638 16 6 0 -3.932299 -0.775415 0.481632 17 6 0 -3.422682 -0.232986 -1.772408 18 6 0 2.645157 -0.978020 1.082926 19 6 0 -5.275449 -0.939921 0.183837 20 6 0 -4.760327 -0.388433 -2.123514 21 6 0 -3.225087 2.461891 1.316268 22 6 0 2.398285 -1.257613 2.404484 23 6 0 -5.667550 -0.739274 -1.133393 24 6 0 3.930250 -0.573914 0.500101 25 6 0 -2.810294 3.580033 -0.396378 26 6 0 5.129162 -0.655859 1.223951 27 6 0 3.962942 -0.088725 -0.816010 28 6 0 6.328583 -0.255214 0.657059 29 6 0 5.157626 0.313144 -1.393415 30 6 0 6.348397 0.233677 -0.657664 31 6 0 7.583524 0.646762 -1.246537 32 1 0 -1.543341 -2.020642 1.053521 33 1 0 -0.298594 1.051314 1.156131 34 1 0 -1.723730 0.385132 1.987490 35 1 0 -0.125569 -2.143537 -1.657494 36 1 0 -1.792206 -2.676846 -1.352161 37 1 0 -0.433353 -3.525601 -0.587622 38 1 0 -0.968632 1.203489 -1.299715 39 1 0 -2.689901 0.035156 -2.525503 40 1 0 -5.988765 -1.212149 0.953043 41 1 0 -5.102133 -0.241730 -3.142302 42 1 0 -3.647386 2.040638 2.217576 43 1 0 3.080207 -1.234584 3.243032 44 1 0 -2.879169 4.322343 -1.179271 45 1 0 5.130929 -1.048409 2.236108 46 1 0 3.033755 -0.031028 -1.373118 47 1 0 7.253807 -0.322628 1.220366 48 1 0 5.177834 0.690828 -2.410773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442750 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559725 4.266600 6.299649 0.000000 5 N 4.998837 3.441241 6.054888 2.947510 0.000000 6 N 2.562493 5.323682 8.682360 3.059182 4.795191 7 N 5.880306 4.572852 6.349318 2.794068 1.350446 8 N 7.090434 4.600807 5.845524 4.737630 2.188837 9 N 9.348664 12.786522 15.666473 9.401972 11.023882 10 C 3.819924 2.890712 5.668661 1.407197 2.451570 11 C 2.841853 3.121702 6.367329 2.394272 3.813458 12 C 3.595676 2.907153 6.364131 2.406751 1.443829 13 C 4.992143 2.373026 4.137077 2.422744 2.827264 14 C 3.952119 4.149419 6.400374 2.815652 4.995524 15 C 1.750865 4.153213 7.826036 2.989778 4.285001 16 C 5.223337 1.355221 3.593832 3.736429 3.318723 17 C 6.226165 3.619283 3.615152 2.750104 3.605144 18 C 2.538276 6.238437 9.935471 4.302290 5.609705 19 C 6.538956 2.339440 2.347033 4.867558 4.347735 20 C 7.382442 4.115813 2.357923 4.138548 4.572967 21 C 5.876653 3.473832 5.731817 4.168593 1.341998 22 C 1.713969 5.994545 10.128739 5.049549 5.792126 23 C 7.491780 3.597001 1.341043 4.996299 4.861072 24 C 3.977936 7.602618 11.069882 5.075485 6.561563 25 C 7.021433 5.090715 6.192249 3.991889 2.086370 26 C 4.708572 8.707203 12.385314 6.452548 7.717451 27 C 4.964608 7.998722 10.972960 4.763784 6.602184 28 C 6.082430 9.971756 13.471554 7.362472 8.728360 29 C 6.284087 9.357177 12.179869 5.931388 7.756014 30 C 6.762601 10.267203 13.381583 7.142122 8.748547 31 C 8.187966 11.652172 14.628421 8.364023 9.983873 32 H 2.799620 2.381624 6.073993 3.308868 4.055262 33 H 3.260613 3.879935 7.413525 2.557241 2.075300 34 H 3.274429 2.286753 6.393144 3.354398 2.058640 35 H 4.394219 4.989217 6.953543 2.516413 5.171827 36 H 4.824107 3.972153 5.470349 3.102518 5.121578 37 H 3.893240 4.674586 7.092400 3.844131 5.910813 38 H 5.154311 4.562743 6.351209 0.976446 2.469631 39 H 6.420034 4.494167 4.502894 2.327442 3.853970 40 H 6.955487 2.578363 2.609983 5.840425 5.031969 41 H 8.335925 5.200134 2.599297 4.761563 5.390488 42 H 5.764224 3.041658 5.746418 4.830855 2.129372 43 H 2.451573 6.802575 11.089161 6.083444 6.594752 44 H 7.967132 6.092795 6.628315 4.585799 3.127420 45 H 4.443004 8.699245 12.642757 6.964583 7.987394 46 H 4.885011 7.359798 10.033392 3.818025 5.915144 47 H 6.789381 10.842262 14.475490 8.408982 9.652535 48 H 7.107214 9.822867 12.280791 6.081728 8.045075 6 7 8 9 10 6 N 0.000000 7 N 5.102229 0.000000 8 N 6.962391 2.256502 0.000000 9 N 7.600457 10.645689 12.752754 0.000000 10 C 3.180951 2.946545 4.380335 10.280589 0.000000 11 C 2.481331 4.441188 5.821679 10.017986 1.556831 12 C 3.540577 2.417662 3.596303 10.323257 1.549594 13 C 4.625186 3.312601 4.120138 11.713257 1.531712 14 C 3.005900 5.362753 6.863186 10.067515 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527378 16 C 5.493760 4.140319 4.272351 12.835247 2.571048 17 C 5.436957 3.610973 4.434621 12.073201 2.543501 18 C 1.375158 5.966417 7.766608 6.859905 4.372916 19 C 6.825797 5.033745 4.722800 14.126710 3.861158 20 C 6.779370 4.596362 4.870411 13.425548 3.838605 21 C 6.037727 2.199206 1.322319 12.288455 3.504498 22 C 2.313810 6.415884 7.923601 7.771490 4.749078 23 C 7.357188 5.201341 4.986113 14.372406 4.327629 24 C 2.446965 6.678397 8.638351 5.392420 5.468731 25 C 6.415049 1.323831 1.353053 11.766540 4.038159 26 C 3.732533 7.885330 9.764831 4.832320 6.769545 27 C 2.823295 6.441305 8.571828 4.834790 5.501993 28 C 4.867138 8.735500 10.697449 3.509378 7.859315 29 C 4.207351 7.452519 9.616660 3.511854 6.793290 30 C 5.060503 8.545260 10.632827 2.592412 7.873146 31 C 6.455621 9.673729 11.778214 1.163095 9.187875 32 H 3.327578 4.928614 5.928369 10.927303 2.141985 33 H 2.959958 2.712984 4.211600 9.343061 2.162662 34 H 3.980170 3.297977 3.919007 10.976796 2.202735 35 H 2.758121 5.284295 7.046035 9.258790 2.814124 36 H 4.037990 5.455404 6.747183 11.013841 2.760628 37 H 3.259207 6.373848 7.828249 10.150152 3.496689 38 H 3.739727 1.953635 4.042727 9.569612 1.929140 39 H 5.192913 3.525428 4.780528 11.346985 2.703411 40 H 7.570203 5.852696 5.241103 14.983361 4.725388 41 H 7.517177 5.193809 5.485493 13.818745 4.710445 42 H 6.369768 3.226827 2.152147 12.899156 3.902480 43 H 3.357138 7.250632 8.661672 7.742305 5.762674 44 H 7.132235 2.102471 2.148145 11.956835 4.873168 45 H 4.091627 8.320686 10.051207 5.636786 7.076570 46 H 2.444198 5.663586 7.849816 5.658016 4.701769 47 H 5.835125 9.702587 11.605925 3.487270 8.848391 48 H 4.841718 7.568934 9.783932 3.491764 7.113569 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529638 3.902941 3.069008 0.000000 15 C 1.502228 2.880419 3.850288 2.488071 0.000000 16 C 3.168414 3.068473 1.394822 3.853261 4.482001 17 C 3.549967 3.642854 1.395766 3.601162 4.884312 18 C 3.663611 4.371757 5.852716 4.278177 2.216729 19 C 4.447466 4.371912 2.449428 4.874848 5.822766 20 C 4.729934 4.799968 2.439699 4.669318 6.144042 21 C 4.799372 2.524885 3.396946 5.990153 5.387962 22 C 3.912726 4.484236 6.145720 4.781230 2.437343 23 C 5.070393 5.069188 2.796047 5.194134 6.515619 24 C 4.920590 5.483924 6.970589 5.317222 3.576232 25 C 5.569169 3.463339 4.003412 6.467176 6.132841 26 C 6.151601 6.644070 8.278199 6.580354 4.721848 27 C 5.190709 5.701132 6.951212 5.363722 4.109380 28 C 7.339794 7.762482 9.368952 7.652170 5.968763 29 C 6.551823 6.969462 8.214738 6.629824 5.495021 30 C 7.515408 7.907663 9.344757 7.677381 6.295498 31 C 8.888671 9.227568 10.637516 8.981048 7.706235 32 H 1.095328 2.815806 2.628403 2.157864 2.114899 33 H 2.845612 1.092650 3.454758 4.176902 2.610197 34 H 2.741754 1.088957 2.866749 4.219558 3.051479 35 H 2.160799 4.173319 3.534682 1.090872 2.732493 36 H 2.169515 4.237374 2.696949 1.093255 3.441234 37 H 2.165815 4.704252 4.013088 1.093147 2.734701 38 H 3.223483 2.413268 2.709761 3.774829 3.728333 39 H 3.727191 3.887348 2.128964 3.585341 4.897901 40 H 5.167375 5.049530 3.426718 5.667206 6.473931 41 H 5.610795 5.714737 3.426387 5.366732 6.999422 42 H 4.960715 2.863731 3.701965 6.235205 5.548600 43 H 4.950110 5.345797 7.143923 5.831271 3.498589 44 H 6.420021 4.446006 4.796299 7.181280 6.979341 45 H 6.339336 6.843899 8.563872 6.879220 4.850102 46 H 4.531406 5.076786 6.085977 4.612409 3.697330 47 H 8.283445 8.680531 10.363699 8.624440 6.868946 48 H 7.015916 7.390498 8.451711 6.966325 6.128703 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607989 6.747346 0.000000 19 C 1.385567 2.785569 7.971562 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417150 4.103818 6.807877 4.130218 4.723707 22 C 6.633714 7.237399 1.373183 7.994898 8.514926 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865152 7.703644 1.467805 9.218398 9.079862 25 C 4.582546 4.099706 7.261276 5.181083 4.747035 26 C 9.092601 9.071440 2.508776 10.460327 10.444091 27 C 8.030582 7.448688 2.476563 9.331243 8.825805 28 C 10.275558 10.049377 3.777757 11.633844 11.432990 29 C 9.344918 8.606020 3.756578 10.625768 9.969506 30 C 10.392737 9.845528 4.267535 11.713209 11.222277 31 C 11.731297 11.053826 5.696823 13.035211 12.418188 32 H 2.754045 3.835819 4.316415 3.981575 4.806938 33 H 4.122584 4.470536 3.576202 5.447885 5.721539 34 H 2.914147 4.171970 4.665146 4.198051 5.169108 35 H 4.575894 3.812396 4.067586 5.600040 4.977805 36 H 3.399740 2.967746 5.339087 4.184398 3.826430 37 H 4.577056 4.602295 4.331065 5.543174 5.560889 38 H 3.984041 2.882579 4.847208 5.034263 4.194021 39 H 3.353123 1.084445 6.519979 3.869930 2.151206 40 H 2.154534 3.869318 8.638072 1.083792 3.413615 41 H 3.845287 2.167312 8.855234 3.403045 1.084566 42 H 3.320367 4.597807 7.070772 3.958587 5.097459 43 H 7.550589 8.273173 2.218366 8.902948 9.538855 44 H 5.463956 4.625823 7.983080 5.940677 5.159628 45 H 9.235519 9.481423 2.741140 10.607370 10.829535 46 H 7.247076 6.471924 2.660819 8.502533 7.838275 47 H 11.219613 11.088380 4.657047 12.587204 12.470978 48 H 9.670077 8.673512 4.626602 10.893230 10.000718 21 22 23 24 25 21 C 0.000000 22 C 6.829439 0.000000 23 C 4.713164 8.822864 0.000000 24 C 7.815439 2.537919 9.737217 0.000000 25 C 2.086972 7.640480 5.231014 7.968305 0.000000 26 C 8.917531 3.035367 11.051380 1.402877 9.143479 27 C 7.919597 3.766434 9.657656 1.403077 7.714442 28 C 9.954388 4.416508 12.138667 2.424502 9.966841 29 C 9.068042 4.950281 10.879321 2.424609 8.669164 30 C 10.025615 5.215753 12.064656 2.800011 9.754383 31 C 11.255609 6.621428 13.323845 4.229328 10.833204 32 H 4.794831 4.236004 4.840826 5.688540 5.922409 33 H 3.252650 3.763334 6.105228 4.577648 3.887588 34 H 2.649064 4.456849 5.153437 5.924490 4.131687 35 H 6.297637 4.863576 5.741096 4.854750 6.446503 36 H 5.964921 5.804035 4.338241 6.371789 6.410816 37 H 6.875219 4.702621 5.954687 5.379278 7.495095 38 H 3.676755 5.578014 5.087418 5.513396 3.139378 39 H 4.575442 7.201782 3.376996 7.304221 4.136885 40 H 4.611769 8.511836 2.163332 9.949841 5.906659 41 H 5.541815 9.383769 2.145451 9.744813 5.234357 42 H 1.080808 6.889378 4.799788 8.197937 3.146937 43 H 7.558643 1.081069 9.793961 2.946646 8.433495 44 H 3.131877 8.475301 5.779025 8.553468 1.081059 45 H 9.109957 2.745808 11.316194 2.163446 9.561144 46 H 7.254002 4.022264 8.733372 2.146481 6.938782 47 H 10.842969 5.084528 13.140595 3.409980 10.914704 48 H 9.361441 5.891435 11.013593 3.410165 8.730148 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812780 6.127528 8.077197 7.505798 8.383892 33 H 5.690305 4.832155 6.773151 6.067571 6.938363 34 H 6.973434 6.357861 8.186565 7.667383 8.495823 35 H 6.174796 4.652556 7.111892 5.832424 6.968720 36 H 7.656767 6.333053 8.709104 7.565839 8.673114 37 H 6.516041 5.584952 7.613702 6.829665 7.754304 38 H 6.856322 5.120958 7.694552 6.191327 7.408892 39 H 8.699060 6.870083 9.567971 7.933636 9.231418 40 H 11.135131 10.169961 12.358009 11.492363 12.525588 41 H 11.131714 9.360055 12.045605 10.422531 11.726640 42 H 9.235052 8.464864 10.355004 9.672214 10.556884 43 H 2.934250 4.309064 4.265955 5.311099 5.296441 44 H 9.730948 8.148864 10.445518 8.983853 10.106298 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250107 3.316147 0.000000 34 H 9.856590 2.587003 1.779317 0.000000 35 H 8.208823 3.061826 4.260692 4.715314 0.000000 36 H 9.947957 2.505962 4.735144 4.531409 1.776324 37 H 9.061628 2.488036 4.899692 4.856965 1.774671 38 H 8.570423 4.032744 2.550154 3.470676 3.470064 39 H 10.370780 4.283727 4.506146 4.628506 3.475045 40 H 13.874463 4.519464 6.127198 4.670322 6.485325 41 H 12.857264 5.782254 6.574380 6.174247 5.530615 42 H 11.835384 4.719749 3.649635 2.548351 6.702737 43 H 6.631407 5.175813 4.582224 5.222804 5.926074 44 H 11.089742 6.855891 4.776306 5.183150 7.044048 45 H 4.584501 6.847600 5.920718 7.007368 6.632513 46 H 4.601719 5.549500 4.321240 5.839567 3.811154 47 H 2.670963 8.961077 7.676627 9.038008 8.127299 48 H 2.672963 8.032906 6.545534 8.189612 6.060292 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967119 4.812265 0.000000 39 H 3.088292 4.639653 2.414607 0.000000 40 H 5.007036 6.211949 6.009323 4.953640 0.000000 41 H 4.482189 6.253615 4.750749 2.505188 4.301126 42 H 6.199950 7.013000 4.499764 5.237894 4.202585 43 H 6.851009 5.680473 6.555444 8.257262 9.353652 44 H 7.085198 8.241498 3.659496 4.497570 6.696786 45 H 7.966008 6.713507 7.401198 9.220219 11.194671 46 H 5.503698 4.984966 4.189096 5.838888 9.392121 47 H 9.694875 8.521755 8.734320 10.631881 13.275106 48 H 7.813024 7.251729 6.267082 7.895842 11.816493 41 42 43 44 45 41 H 0.000000 42 H 6.004481 0.000000 43 H 10.426358 7.552427 0.000000 44 H 5.442961 4.163520 9.270942 0.000000 45 H 11.588511 9.305986 2.292164 10.230907 0.000000 46 H 8.328690 7.862730 4.770697 7.345209 4.296478 47 H 13.103766 11.198905 4.726709 11.402247 2.462743 48 H 10.348068 10.056247 6.330305 8.922993 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864508 0.0631490 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992611948 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449128494 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1887. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1295. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1350 251. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000310 -0.000000809 -0.000000539 2 9 0.000000304 -0.000000252 0.000000363 3 9 -0.000000287 0.000000901 0.000000765 4 8 0.000000102 0.000000614 0.000000315 5 7 0.000000125 0.000000037 0.000000715 6 7 -0.000000101 -0.000000288 -0.000000488 7 7 0.000000282 0.000000012 0.000000795 8 7 0.000000120 -0.000000258 0.000001367 9 7 -0.000000051 -0.000000174 -0.000001016 10 6 -0.000000291 0.000000267 0.000000024 11 6 0.000000013 -0.000000066 -0.000000255 12 6 0.000000214 -0.000000280 0.000000320 13 6 -0.000000204 0.000000300 0.000000582 14 6 -0.000000351 0.000000348 -0.000000505 15 6 -0.000000105 -0.000000296 -0.000000500 16 6 0.000000113 0.000000248 0.000000032 17 6 -0.000000278 0.000000691 0.000000477 18 6 0.000000384 -0.000000557 -0.000000521 19 6 -0.000000130 0.000000319 0.000000485 20 6 -0.000000277 0.000000927 0.000000556 21 6 0.000000476 0.000000143 0.000001320 22 6 0.000000186 -0.000000689 -0.000000712 23 6 -0.000000230 0.000000673 0.000000749 24 6 -0.000000084 -0.000000419 -0.000000826 25 6 0.000000486 0.000000416 0.000001603 26 6 0.000000087 -0.000000775 -0.000000911 27 6 0.000000008 -0.000000048 -0.000000485 28 6 0.000000206 -0.000000548 -0.000001196 29 6 -0.000000090 -0.000000055 -0.000000565 30 6 -0.000000010 -0.000000299 -0.000000894 31 6 -0.000000494 -0.000000385 -0.000000717 32 1 -0.000000027 -0.000000157 -0.000000287 33 1 0.000000250 -0.000000288 0.000000310 34 1 0.000000350 -0.000000362 0.000000386 35 1 -0.000000406 0.000000408 -0.000000520 36 1 -0.000000361 0.000000462 -0.000000428 37 1 -0.000000323 0.000000157 -0.000000869 38 1 -0.000000053 0.000000339 0.000000468 39 1 -0.000000420 0.000000846 0.000000410 40 1 0.000000069 0.000000190 0.000000566 41 1 -0.000000467 0.000001208 0.000000685 42 1 0.000000492 -0.000000331 0.000001085 43 1 0.000000383 -0.000001059 -0.000000742 44 1 0.000000160 0.000000481 0.000001575 45 1 0.000000268 -0.000001014 -0.000000969 46 1 -0.000000176 0.000000118 -0.000000434 47 1 0.000000120 -0.000000900 -0.000001101 48 1 -0.000000291 0.000000207 -0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001603 RMS 0.000000551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000074 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 22 DE= 4.55D-12 DEPred=-6.85D-12 R=-6.64D-01 Trust test=-6.64D-01 RLast= 3.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00171 0.00304 0.00366 0.00529 0.00567 Eigenvalues --- 0.00858 0.01006 0.01276 0.01361 0.01512 Eigenvalues --- 0.01783 0.01814 0.01866 0.02015 0.02046 Eigenvalues --- 0.02060 0.02122 0.02129 0.02163 0.02168 Eigenvalues --- 0.02169 0.02181 0.02196 0.02201 0.02206 Eigenvalues --- 0.02223 0.02244 0.02253 0.02257 0.02270 Eigenvalues --- 0.02427 0.02497 0.02509 0.02831 0.03987 Eigenvalues --- 0.04580 0.04908 0.05064 0.05481 0.05641 Eigenvalues --- 0.05675 0.05701 0.05895 0.06524 0.06579 Eigenvalues --- 0.07410 0.07938 0.08321 0.09232 0.12443 Eigenvalues --- 0.14729 0.15039 0.15796 0.15917 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16008 Eigenvalues --- 0.16053 0.16086 0.16273 0.16581 0.17146 Eigenvalues --- 0.17294 0.19256 0.20259 0.21975 0.22269 Eigenvalues --- 0.22640 0.22831 0.23384 0.23821 0.24073 Eigenvalues --- 0.24451 0.24559 0.24823 0.24971 0.25016 Eigenvalues --- 0.25164 0.25341 0.25864 0.26174 0.27695 Eigenvalues --- 0.27792 0.28883 0.29616 0.30936 0.31825 Eigenvalues --- 0.32800 0.33095 0.34238 0.34446 0.34461 Eigenvalues --- 0.34532 0.34580 0.34763 0.34836 0.35341 Eigenvalues --- 0.35350 0.35372 0.35460 0.35510 0.35529 Eigenvalues --- 0.35581 0.35901 0.36005 0.36054 0.36234 Eigenvalues --- 0.37086 0.41367 0.41581 0.42456 0.42681 Eigenvalues --- 0.42977 0.44739 0.45175 0.45382 0.46092 Eigenvalues --- 0.46477 0.46862 0.47294 0.47421 0.47731 Eigenvalues --- 0.48101 0.49136 0.49643 0.50031 0.52106 Eigenvalues --- 0.52957 0.53699 0.54913 0.56250 0.60848 Eigenvalues --- 0.64702 0.64975 1.26756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-6.60534309D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70531375D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94198 0.00000 0.00000 0.00000 0.00000 2.94198 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.91059 -0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 0.00000 0.00000 0.00000 0.00000 1.88477 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 -0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84284 D6 -0.75877 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00362 D9 0.01504 0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 -0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93618 D14 -2.27056 -0.00000 0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02249 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99060 D19 0.15702 0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91611 -0.00000 0.00000 -0.00001 -0.00001 -0.91612 D31 1.23793 -0.00000 0.00000 -0.00000 -0.00000 1.23793 D32 -2.99482 -0.00000 0.00000 -0.00001 -0.00001 -2.99482 D33 -2.98586 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83182 D35 1.21862 0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94014 0.00000 0.00000 -0.00000 -0.00000 -2.94014 D38 -0.88971 0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83689 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94569 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21288 -0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98009 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04854 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06580 -0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02878 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88659 -0.00000 0.00000 -0.00001 -0.00001 1.88658 D64 -1.23759 -0.00000 0.00000 -0.00001 -0.00001 -1.23760 D65 -2.23444 -0.00000 0.00000 -0.00001 -0.00001 -2.23445 D66 0.92456 -0.00000 0.00000 -0.00001 -0.00001 0.92455 D67 -0.14730 -0.00000 0.00000 -0.00001 -0.00001 -0.14731 D68 3.01170 -0.00000 0.00000 -0.00001 -0.00001 3.01169 D69 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12959 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 0.00001 0.00001 -3.12476 D87 3.12872 0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95823 0.00000 0.00000 0.00004 0.00004 -2.95819 D90 0.18622 0.00000 0.00000 0.00004 0.00004 0.18626 D91 0.20053 0.00000 0.00000 0.00004 0.00004 0.20057 D92 -2.93821 0.00000 0.00000 0.00004 0.00004 -2.93817 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02616 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 -0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12314 -0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.163354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666348 2.622485 2 9 0 -3.555392 -0.966405 1.769299 3 9 0 -6.962342 -0.892110 -1.447318 4 8 0 -0.771058 0.250095 -1.225943 5 7 0 -2.107281 1.983597 0.748211 6 7 0 1.548474 -1.080829 0.259658 7 7 0 -1.831396 2.689215 -0.369687 8 7 0 -3.692625 3.487782 0.625259 9 7 0 8.589013 0.983246 -1.724622 10 6 0 -1.492578 -0.226757 -0.115887 11 6 0 -0.878227 -1.597559 0.293014 12 6 0 -1.353528 0.788754 1.046285 13 6 0 -2.971504 -0.419546 -0.464816 14 6 0 -0.803509 -2.546911 -0.904040 15 6 0 0.481439 -1.427271 0.908641 16 6 0 -3.932296 -0.775420 0.481630 17 6 0 -3.422682 -0.232985 -1.772409 18 6 0 2.645158 -0.978013 1.082928 19 6 0 -5.275446 -0.939930 0.183835 20 6 0 -4.760326 -0.388436 -2.123515 21 6 0 -3.225095 2.461891 1.316265 22 6 0 2.398284 -1.257588 2.404488 23 6 0 -5.667548 -0.739282 -1.133395 24 6 0 3.930252 -0.573913 0.500101 25 6 0 -2.810306 3.580028 -0.396385 26 6 0 5.129169 -0.655893 1.223939 27 6 0 3.962942 -0.088696 -0.815999 28 6 0 6.328592 -0.255252 0.657046 29 6 0 5.157627 0.313169 -1.393405 30 6 0 6.348402 0.233669 -0.657665 31 6 0 7.583530 0.646748 -1.246539 32 1 0 -1.543339 -2.020635 1.053526 33 1 0 -0.298599 1.051322 1.156132 34 1 0 -1.723734 0.385137 1.987490 35 1 0 -0.125569 -2.143535 -1.657490 36 1 0 -1.792204 -2.676848 -1.352153 37 1 0 -0.433349 -3.525597 -0.587614 38 1 0 -0.968631 1.203494 -1.299712 39 1 0 -2.689902 0.035160 -2.525504 40 1 0 -5.988761 -1.212162 0.953040 41 1 0 -5.102133 -0.241733 -3.142303 42 1 0 -3.647393 2.040639 2.217574 43 1 0 3.080205 -1.234546 3.243037 44 1 0 -2.879185 4.322335 -1.179280 45 1 0 5.130938 -1.048469 2.236086 46 1 0 3.033751 -0.030973 -1.373100 47 1 0 7.253820 -0.322694 1.220345 48 1 0 5.177832 0.690876 -2.410755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442742 0.000000 3 F 8.752929 4.686091 0.000000 4 O 4.559717 4.266599 6.299654 0.000000 5 N 4.998825 3.441244 6.054887 2.947509 0.000000 6 N 2.562493 5.323679 8.682360 3.059182 4.795199 7 N 5.880294 4.572852 6.349314 2.794065 1.350446 8 N 7.090422 4.600809 5.845518 4.737629 2.188836 9 N 9.348662 12.786524 15.666477 9.401974 11.023897 10 C 3.819918 2.890710 5.668661 1.407197 2.451569 11 C 2.841853 3.121695 6.367328 2.394273 3.813457 12 C 3.595665 2.907153 6.364130 2.406750 1.443829 13 C 4.992140 2.373025 4.137078 2.422746 2.827262 14 C 3.952123 4.149409 6.400370 2.815655 4.995524 15 C 1.750865 4.153208 7.826035 2.989775 4.285001 16 C 5.223332 1.355221 3.593832 3.736431 3.318723 17 C 6.226163 3.619283 3.615152 2.750109 3.605140 18 C 2.538276 6.238434 9.935471 4.302286 5.609710 19 C 6.538952 2.339440 2.347033 4.867561 4.347735 20 C 7.382440 4.115813 2.357923 4.138553 4.572964 21 C 5.876641 3.473837 5.731817 4.168593 1.341998 22 C 1.713969 5.994540 10.128737 5.049541 5.792120 23 C 7.491777 3.597001 1.341043 4.996303 4.861071 24 C 3.977936 7.602617 11.069882 5.075484 6.561572 25 C 7.021421 5.090716 6.192244 3.991887 2.086369 26 C 4.708572 8.707206 12.385316 6.452551 7.717476 27 C 4.964607 7.998717 10.972960 4.763778 6.602178 28 C 6.082429 9.971759 13.471557 7.362476 8.728385 29 C 6.284085 9.357174 12.179870 5.931385 7.756013 30 C 6.762599 10.267204 13.381586 7.142123 8.748561 31 C 8.187964 11.652173 14.628424 8.364024 9.983888 32 H 2.799621 2.381615 6.073992 3.308868 4.055259 33 H 3.260601 3.879935 7.413525 2.557238 2.075300 34 H 3.274417 2.286754 6.393144 3.354398 2.058640 35 H 4.394224 4.989209 6.953539 2.516416 5.171827 36 H 4.824110 3.972142 5.470345 3.102525 5.121577 37 H 3.893248 4.674576 7.092397 3.844133 5.910812 38 H 5.154301 4.562743 6.351214 0.976446 2.469630 39 H 6.420033 4.494167 4.502894 2.327449 3.853966 40 H 6.955482 2.578363 2.609984 5.840427 5.031970 41 H 8.335923 5.200134 2.599297 4.761569 5.390485 42 H 5.764211 3.041665 5.746420 4.830855 2.129372 43 H 2.451574 6.802569 11.089158 6.083433 6.594741 44 H 7.967120 6.092794 6.628307 4.585796 3.127419 45 H 4.443004 8.699250 12.642758 6.964587 7.987429 46 H 4.885009 7.359790 10.033391 3.818013 5.915122 47 H 6.789381 10.842268 14.475493 8.408987 9.652569 48 H 7.107212 9.822862 12.280793 6.081723 8.045064 6 7 8 9 10 6 N 0.000000 7 N 5.102237 0.000000 8 N 6.962398 2.256502 0.000000 9 N 7.600457 10.645707 12.752775 0.000000 10 C 3.180955 2.946541 4.380332 10.280594 0.000000 11 C 2.481331 4.441186 5.821676 10.017986 1.556831 12 C 3.540584 2.417661 3.596303 10.323268 1.549594 13 C 4.625188 3.312596 4.120133 11.713261 1.531712 14 C 3.005897 5.362751 6.863182 10.067514 2.545411 15 C 1.296058 4.891706 6.454523 8.858748 2.527377 16 C 5.493760 4.140317 4.272349 12.835250 2.571047 17 C 5.436959 3.610966 4.434613 12.073206 2.543502 18 C 1.375158 5.966421 7.766613 6.859904 4.372917 19 C 6.825796 5.033743 4.722798 14.126714 3.861158 20 C 6.779372 4.596356 4.870402 13.425553 3.838605 21 C 6.037735 2.199207 1.322319 12.288472 3.504497 22 C 2.313810 6.415878 7.923595 7.771487 4.749075 23 C 7.357189 5.201337 4.986107 14.372410 4.327629 24 C 2.446966 6.678407 8.638362 5.392419 5.468734 25 C 6.415056 1.323831 1.353053 11.766561 4.038156 26 C 3.732530 7.885357 9.764861 4.832320 6.769551 27 C 2.823299 6.441299 8.571821 4.834789 5.501992 28 C 4.867136 8.735529 10.697481 3.509377 7.859322 29 C 4.207354 7.452518 9.616659 3.511854 6.793291 30 C 5.060503 8.545275 10.632844 2.592412 7.873150 31 C 6.455621 9.673746 11.778233 1.163095 9.187879 32 H 3.327578 4.928610 5.928364 10.927303 2.141985 33 H 2.959968 2.712984 4.211600 9.343073 2.162661 34 H 3.980177 3.297977 3.919007 10.976805 2.202735 35 H 2.758119 5.284293 7.046032 9.258790 2.814124 36 H 4.037988 5.455401 6.747179 11.013840 2.760629 37 H 3.259200 6.373846 7.828246 10.150146 3.496690 38 H 3.739731 1.953632 4.042726 9.569619 1.929140 39 H 5.192918 3.525420 4.780518 11.346991 2.703413 40 H 7.570201 5.852695 5.241103 14.983363 4.725388 41 H 7.517180 5.193802 5.485483 13.818750 4.710446 42 H 6.369775 3.226828 2.152147 12.899171 3.902480 43 H 3.357138 7.250620 8.661661 7.742300 5.762668 44 H 7.132243 2.102471 2.148145 11.956859 4.873164 45 H 4.091621 8.320723 10.051249 5.636786 7.076578 46 H 2.444205 5.663560 7.849791 5.658016 4.701762 47 H 5.835122 9.702625 11.605968 3.487270 8.848400 48 H 4.841722 7.568922 9.783919 3.491763 7.113567 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529638 3.902941 3.069007 0.000000 15 C 1.502228 2.880420 3.850288 2.488071 0.000000 16 C 3.168411 3.068473 1.394822 3.853254 4.481999 17 C 3.549969 3.642854 1.395766 3.601164 4.884313 18 C 3.663611 4.371761 5.852717 4.278176 2.216729 19 C 4.447463 4.371912 2.449428 4.874842 5.822764 20 C 4.729935 4.799967 2.439699 4.669319 6.144043 21 C 4.799371 2.524884 3.396945 5.990152 5.387962 22 C 3.912727 4.484230 6.145718 4.781233 2.437344 23 C 5.070392 5.069188 2.796047 5.194131 6.515618 24 C 4.920591 5.483932 6.970591 5.317220 3.576232 25 C 5.569166 3.463338 4.003406 6.467173 6.132840 26 C 6.151598 6.644089 8.278204 6.580343 4.721845 27 C 5.190713 5.701129 6.951211 5.363732 4.109383 28 C 7.339792 7.762501 9.368957 7.652160 5.968762 29 C 6.551826 6.969462 8.214738 6.629832 5.495023 30 C 7.515408 7.907673 9.344760 7.677380 6.295498 31 C 8.888671 9.227579 10.637520 8.981046 7.706235 32 H 1.095328 2.815803 2.628403 2.157864 2.114899 33 H 2.845612 1.092650 3.454757 4.176903 2.610198 34 H 2.741753 1.088957 2.866750 4.219557 3.051479 35 H 2.160799 4.173320 3.534679 1.090872 2.732494 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704251 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774832 3.728332 39 H 3.727195 3.887348 2.128965 3.585348 4.897904 40 H 5.167370 5.049529 3.426718 5.667198 6.473927 41 H 5.610797 5.714736 3.426387 5.366734 6.999423 42 H 4.960715 2.863731 3.701966 6.235203 5.548600 43 H 4.950111 5.345788 7.143919 5.831276 3.498589 44 H 6.420018 4.446005 4.796292 7.181276 6.979340 45 H 6.339329 6.843925 8.563877 6.879199 4.850097 46 H 4.531413 5.076769 6.085972 4.612431 3.697335 47 H 8.283442 8.680555 10.363706 8.624424 6.868943 48 H 7.015921 7.390491 8.451710 6.966340 6.128706 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607989 6.747347 0.000000 19 C 1.385567 2.785570 7.971561 0.000000 20 C 2.760828 1.391666 8.091358 2.427624 0.000000 21 C 3.417153 4.103815 6.807882 4.130220 4.723704 22 C 6.633711 7.237397 1.373183 7.994895 8.514925 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865152 7.703647 1.467805 9.218399 9.079863 25 C 4.582543 4.099697 7.261280 5.181081 4.747027 26 C 9.092605 9.071444 2.508775 10.460330 10.444094 27 C 8.030580 7.448689 2.476562 9.331242 8.825806 28 C 10.275562 10.049382 3.777756 11.633848 11.432995 29 C 9.344918 8.606023 3.756577 10.625768 9.969509 30 C 10.392739 9.845532 4.267534 11.713211 11.222281 31 C 11.731300 11.053831 5.696822 13.035213 12.418192 32 H 2.754041 3.835821 4.316415 3.981571 4.806940 33 H 4.122584 4.470536 3.576208 5.447885 5.721538 34 H 2.914148 4.171971 4.665150 4.198051 5.169108 35 H 4.575887 3.812396 4.067586 5.600034 4.977804 36 H 3.399733 2.967749 5.339086 4.184390 3.826431 37 H 4.577050 4.602298 4.331062 5.543168 5.560891 38 H 3.984042 2.882582 4.847207 5.034266 4.194025 39 H 3.353123 1.084445 6.519982 3.869930 2.151205 40 H 2.154534 3.869318 8.638070 1.083792 3.413615 41 H 3.845286 2.167312 8.855236 3.403045 1.084566 42 H 3.320371 4.597806 7.070776 3.958591 5.097458 43 H 7.550585 8.273171 2.218366 8.902944 9.538853 44 H 5.463952 4.625812 7.983084 5.940673 5.159616 45 H 9.235524 9.481427 2.741139 10.607372 10.829537 46 H 7.247071 6.471922 2.660819 8.502529 7.838274 47 H 11.219619 11.088386 4.657047 12.587209 12.470983 48 H 9.670075 8.673514 4.626601 10.893229 10.000720 21 22 23 24 25 21 C 0.000000 22 C 6.829432 0.000000 23 C 4.713164 8.822862 0.000000 24 C 7.815448 2.537918 9.737218 0.000000 25 C 2.086972 7.640473 5.231009 7.968315 0.000000 26 C 8.917558 3.035369 11.051383 1.402877 9.143508 27 C 7.919591 3.766431 9.657656 1.403077 7.714435 28 C 9.954415 4.416509 12.138671 2.424502 9.966873 29 C 9.068040 4.950277 10.879323 2.424609 8.669162 30 C 10.025629 5.215751 12.064659 2.800011 9.754401 31 C 11.255625 6.621425 13.323849 4.229327 10.833223 32 H 4.794828 4.236005 4.840825 5.688540 5.922404 33 H 3.252649 3.763327 6.105228 4.577658 3.887588 34 H 2.649063 4.456844 5.153437 5.924497 4.131686 35 H 6.297637 4.863579 5.741091 4.854750 6.446501 36 H 5.964920 5.804037 4.338237 6.371788 6.410813 37 H 6.875217 4.702626 5.954684 5.379273 7.495092 38 H 3.676755 5.578005 5.087422 5.513398 3.139376 39 H 4.575438 7.201782 3.376996 7.304225 4.136875 40 H 4.611772 8.511832 2.163332 9.949841 5.906658 41 H 5.541812 9.383768 2.145451 9.744815 5.234347 42 H 1.080808 6.889372 4.799790 8.197945 3.146937 43 H 7.558631 1.081069 9.793958 2.946645 8.433483 44 H 3.131877 8.475294 5.779018 8.553479 1.081059 45 H 9.109994 2.745813 11.316196 2.163445 9.561185 46 H 7.253979 4.022260 8.733370 2.146481 6.938754 47 H 10.843005 5.084530 13.140600 3.409980 10.914746 48 H 9.361429 5.891431 11.013594 3.410165 8.730134 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718067 3.719530 2.451961 2.453131 1.429317 32 H 6.812776 6.127531 8.077194 7.505801 8.383892 33 H 5.690329 4.832150 6.773174 6.067570 6.938374 34 H 6.973452 6.357857 8.186582 7.667383 8.495832 35 H 6.174786 4.652568 7.111883 5.832435 6.968719 36 H 7.656756 6.333063 8.709095 7.565848 8.673113 37 H 6.516021 5.584963 7.613683 6.829673 7.754298 38 H 6.856333 5.120951 7.694564 6.191324 7.408898 39 H 8.699066 6.870086 9.567978 7.933640 9.231423 40 H 11.135133 10.169959 12.358012 11.492363 12.525589 41 H 11.131717 9.360058 12.045609 10.422534 11.726644 42 H 9.235076 8.464858 10.355030 9.672212 10.556896 43 H 2.934254 4.309057 4.265956 5.311092 5.296437 44 H 9.730979 8.148857 10.445552 8.983852 10.106317 45 H 1.085615 3.405966 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401293 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250119 3.316146 0.000000 34 H 9.856599 2.587000 1.779317 0.000000 35 H 8.208823 3.061826 4.260694 4.715315 0.000000 36 H 9.947956 2.505961 4.735145 4.531408 1.776323 37 H 9.061622 2.488037 4.899693 4.856964 1.774671 38 H 8.570429 4.032744 2.550151 3.470676 3.470067 39 H 10.370786 4.283731 4.506147 4.628507 3.475049 40 H 13.874465 4.519458 6.127197 4.670322 6.485317 41 H 12.857269 5.782256 6.574380 6.174247 5.530616 42 H 11.835398 4.719746 3.649634 2.548351 6.702736 43 H 6.631402 5.175814 4.582213 5.222796 5.926079 44 H 11.089764 6.855886 4.776306 5.183149 7.044045 45 H 4.584501 6.847593 5.920751 7.007393 6.632493 46 H 4.601719 5.549506 4.321219 5.839553 3.811180 47 H 2.670963 8.961073 7.676657 9.038031 8.127286 48 H 2.672963 8.032911 6.545525 8.189606 6.060310 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967124 4.812267 0.000000 39 H 3.088301 4.639660 2.414610 0.000000 40 H 5.007026 6.211940 6.009326 4.953640 0.000000 41 H 4.482192 6.253619 4.750753 2.505188 4.301126 42 H 6.199948 7.012998 4.499764 5.237892 4.202590 43 H 6.851013 5.680481 6.555431 8.257260 9.353647 44 H 7.085194 8.241494 3.659493 4.497556 6.696784 45 H 7.965989 6.713474 7.401213 9.220224 11.194673 46 H 5.503720 4.984994 4.189076 5.838888 9.392117 47 H 9.694861 8.521729 8.734336 10.631888 13.275110 48 H 7.813040 7.251747 6.267072 7.895845 11.816491 41 42 43 44 45 41 H 0.000000 42 H 6.004479 0.000000 43 H 10.426355 7.552416 0.000000 44 H 5.442947 4.163520 9.270930 0.000000 45 H 11.588513 9.306021 2.292178 10.230950 0.000000 46 H 8.328691 7.862709 4.770688 7.345180 4.296477 47 H 13.103771 11.198939 4.726713 11.402292 2.462744 48 H 10.348072 10.056236 6.330296 8.922979 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4995888217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4452404201 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3177. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2230. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2807 2615. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000298 -0.000000770 -0.000000387 2 9 0.000000112 -0.000000171 0.000000234 3 9 -0.000000236 0.000000900 0.000000774 4 8 -0.000000325 0.000000152 0.000000159 5 7 0.000000397 0.000000075 0.000000874 6 7 -0.000000187 -0.000000287 -0.000000499 7 7 0.000000098 0.000000428 0.000001032 8 7 0.000000496 0.000000286 0.000001646 9 7 -0.000000369 -0.000000277 -0.000000861 10 6 0.000000049 0.000000127 0.000000251 11 6 -0.000000047 -0.000000166 -0.000000321 12 6 0.000000200 -0.000000212 0.000000424 13 6 0.000000076 0.000000360 0.000000277 14 6 -0.000000304 0.000000313 -0.000000530 15 6 0.000000315 -0.000000128 -0.000000620 16 6 0.000000003 0.000000110 0.000000602 17 6 -0.000000282 0.000000743 0.000000348 18 6 -0.000000149 -0.000000460 -0.000000663 19 6 -0.000000034 0.000000351 0.000000495 20 6 -0.000000319 0.000000897 0.000000586 21 6 0.000000122 -0.000000241 0.000001003 22 6 0.000000278 -0.000000910 -0.000000561 23 6 -0.000000194 0.000000726 0.000000655 24 6 0.000000184 -0.000000483 -0.000000519 25 6 0.000000237 0.000000060 0.000001192 26 6 0.000000215 -0.000000715 -0.000000879 27 6 -0.000000275 -0.000000102 -0.000000656 28 6 -0.000000056 -0.000000723 -0.000000810 29 6 -0.000000170 -0.000000022 -0.000000772 30 6 -0.000000092 -0.000000370 -0.000000702 31 6 0.000000368 -0.000000089 -0.000001156 32 1 0.000000009 -0.000000195 -0.000000288 33 1 0.000000302 -0.000000310 0.000000340 34 1 0.000000306 -0.000000411 0.000000391 35 1 -0.000000382 0.000000445 -0.000000535 36 1 -0.000000415 0.000000474 -0.000000441 37 1 -0.000000339 0.000000190 -0.000000863 38 1 -0.000000157 0.000000492 0.000000452 39 1 -0.000000292 0.000000880 0.000000382 40 1 0.000000075 0.000000195 0.000000563 41 1 -0.000000447 0.000001199 0.000000694 42 1 0.000000491 -0.000000323 0.000001100 43 1 0.000000385 -0.000001117 -0.000000752 44 1 0.000000160 0.000000547 0.000001583 45 1 0.000000237 -0.000000952 -0.000001032 46 1 -0.000000232 0.000000098 -0.000000462 47 1 0.000000175 -0.000000857 -0.000001108 48 1 -0.000000283 0.000000245 -0.000000638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001646 RMS 0.000000549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000070 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 23 DE= -2.86D-11 DEPred=-1.16D-11 R= 2.46D+00 Trust test= 2.46D+00 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00125 0.00328 0.00367 0.00533 0.00546 Eigenvalues --- 0.00845 0.01006 0.01323 0.01356 0.01512 Eigenvalues --- 0.01789 0.01817 0.01875 0.02019 0.02046 Eigenvalues --- 0.02060 0.02122 0.02130 0.02163 0.02168 Eigenvalues --- 0.02169 0.02182 0.02196 0.02202 0.02207 Eigenvalues --- 0.02223 0.02244 0.02253 0.02257 0.02268 Eigenvalues --- 0.02438 0.02497 0.02512 0.02826 0.03989 Eigenvalues --- 0.04583 0.04905 0.05080 0.05503 0.05646 Eigenvalues --- 0.05672 0.05701 0.05901 0.06533 0.06624 Eigenvalues --- 0.07445 0.07922 0.08325 0.09237 0.12424 Eigenvalues --- 0.14737 0.15111 0.15861 0.15914 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16008 Eigenvalues --- 0.16061 0.16087 0.16296 0.16606 0.17123 Eigenvalues --- 0.17358 0.19273 0.20259 0.22001 0.22311 Eigenvalues --- 0.22677 0.22873 0.23431 0.23845 0.24081 Eigenvalues --- 0.24493 0.24607 0.24835 0.24982 0.25020 Eigenvalues --- 0.25174 0.25377 0.25867 0.26197 0.27694 Eigenvalues --- 0.27983 0.28931 0.29654 0.31088 0.31819 Eigenvalues --- 0.32867 0.33082 0.34236 0.34448 0.34459 Eigenvalues --- 0.34551 0.34595 0.34763 0.34834 0.35343 Eigenvalues --- 0.35352 0.35380 0.35460 0.35516 0.35538 Eigenvalues --- 0.35591 0.35903 0.36008 0.36057 0.36223 Eigenvalues --- 0.37051 0.41393 0.41580 0.42463 0.42738 Eigenvalues --- 0.43064 0.44796 0.45216 0.45386 0.46074 Eigenvalues --- 0.46479 0.46999 0.47352 0.47426 0.47784 Eigenvalues --- 0.48133 0.49143 0.49640 0.50131 0.52169 Eigenvalues --- 0.52934 0.53708 0.54986 0.56246 0.60817 Eigenvalues --- 0.64975 0.65042 1.26939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.04607965D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40722 0.59278 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 -0.00000 0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 -0.00000 0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 -0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 -0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 -0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 -0.00000 -0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 -0.00000 0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 -0.00000 0.00000 -0.00000 2.19793 R16 2.94198 0.00000 -0.00000 0.00000 -0.00000 2.94198 R17 2.92831 0.00000 0.00000 -0.00000 0.00000 2.92831 R18 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 -0.00000 0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 -0.00000 0.00000 2.63583 R25 2.63762 0.00000 -0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 -0.00000 0.00000 2.06595 R28 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 -0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 -0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 -0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 -0.00000 0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 -0.00000 0.00000 -0.00000 2.04953 R38 2.04243 0.00000 -0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 -0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 -0.00000 0.00000 2.04291 R43 2.61882 -0.00000 -0.00000 0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 -0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 0.00000 0.00000 -0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 -0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 -0.00000 0.00000 2.70102 A1 1.56037 -0.00000 -0.00000 0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 -0.00000 0.00000 2.09053 A4 1.91170 -0.00000 -0.00000 0.00000 -0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 -0.00000 0.00000 1.95712 A7 1.78977 0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 -0.00000 0.00000 1.78944 A9 1.87888 -0.00000 -0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 0.00000 1.90026 A11 1.93694 -0.00000 -0.00000 0.00000 -0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 0.00000 1.92265 A13 1.90713 0.00000 0.00000 -0.00000 0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 0.00000 1.91769 A15 1.93929 -0.00000 -0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 -0.00000 0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 -0.00000 0.00000 -0.00000 1.91059 A20 1.88477 0.00000 -0.00000 0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 -0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 0.00000 -0.00000 1.95500 A26 1.90753 0.00000 -0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 -0.00000 0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 0.00000 2.03434 A30 1.91917 -0.00000 -0.00000 0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 -0.00000 0.00000 -0.00000 1.92875 A32 1.92375 0.00000 -0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 -0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 0.00000 1.98368 A37 2.12177 -0.00000 -0.00000 0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 0.00000 2.17761 A39 2.08186 0.00000 0.00000 -0.00000 0.00000 2.08186 A40 2.04551 -0.00000 -0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 -0.00000 0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 -0.00000 0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 -0.00000 0.00000 2.09660 A45 2.00156 0.00000 -0.00000 0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 -0.00000 0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 0.00000 2.04918 A49 2.11215 -0.00000 -0.00000 0.00000 0.00000 2.11215 A50 2.12185 0.00000 -0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 -0.00000 0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 -0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 0.00000 2.14068 A56 2.21432 0.00000 -0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 0.00000 1.92203 A58 2.11033 0.00000 -0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 -0.00000 0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 0.00000 0.00000 -0.00000 0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 -0.00000 0.00000 -0.00000 2.08067 A65 2.07634 0.00000 -0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 -0.00000 0.00000 0.00000 2.00544 A67 2.12206 0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 -0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 0.00000 -0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 -0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 -0.00000 -0.00000 0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 -0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 -0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 -0.00000 0.00000 3.12487 D5 -2.84284 -0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00362 D9 0.01504 0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 -0.00000 -0.00000 0.00000 -0.00000 -1.01686 D11 1.05958 0.00000 -0.00000 0.00000 -0.00000 1.05958 D12 3.12965 -0.00000 -0.00000 0.00000 -0.00000 3.12965 D13 1.93618 -0.00000 -0.00000 0.00000 -0.00000 1.93618 D14 -2.27056 0.00000 -0.00000 0.00000 -0.00000 -2.27056 D15 -0.20050 -0.00000 -0.00000 0.00000 -0.00000 -0.20050 D16 -0.02249 -0.00000 -0.00000 0.00000 -0.00000 -0.02249 D17 3.12512 0.00000 0.00000 -0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 -0.00000 0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D23 -3.12614 0.00000 -0.00000 0.00000 -0.00000 -3.12614 D24 -0.00321 0.00000 0.00000 -0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 -0.00000 0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 -0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 0.00000 -0.00000 -0.00968 D29 3.13964 -0.00000 -0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 -0.00000 0.00000 -0.91612 D31 1.23793 0.00000 0.00000 -0.00000 0.00000 1.23793 D32 -2.99482 0.00000 0.00000 -0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 -0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 -0.00000 0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 -0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94014 -0.00000 0.00000 -0.00000 -0.00000 -2.94014 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 -0.00000 -0.00000 0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 -0.00000 0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 -0.00000 0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 -0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 -0.00000 0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 -0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 -0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 0.00000 -0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 -0.00000 0.00000 0.00000 1.21289 D48 -3.04498 0.00000 0.00000 -0.00000 0.00000 -3.04498 D49 0.08918 -0.00000 0.00000 -0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 0.00000 1.16894 D51 -1.98009 0.00000 0.00000 -0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 -0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 0.00000 -3.07542 D57 -1.04854 0.00000 0.00000 -0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 -0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 -0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00001 -0.00001 -0.00000 1.88658 D64 -1.23760 -0.00000 0.00000 -0.00000 0.00000 -1.23760 D65 -2.23445 -0.00000 0.00001 -0.00001 -0.00000 -2.23445 D66 0.92455 -0.00000 0.00000 -0.00000 0.00000 0.92455 D67 -0.14731 -0.00000 0.00001 -0.00001 -0.00000 -0.14731 D68 3.01169 -0.00000 0.00000 -0.00000 0.00000 3.01169 D69 -0.00364 0.00000 -0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 -0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 -0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 0.00000 0.01663 D75 0.00258 -0.00000 -0.00000 0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 -0.00000 0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 -0.00000 0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00113 0.00000 0.00000 -0.00000 0.00000 0.00113 D82 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D83 3.13549 0.00000 0.00000 -0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 -0.00000 0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 -0.00000 0.00000 -0.00000 -3.12476 D87 3.12871 -0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D89 -2.95819 -0.00000 -0.00002 -0.00000 -0.00002 -2.95821 D90 0.18626 -0.00000 -0.00002 -0.00000 -0.00002 0.18624 D91 0.20057 -0.00000 -0.00002 -0.00000 -0.00002 0.20054 D92 -2.93817 -0.00000 -0.00002 -0.00000 -0.00002 -2.93819 D93 -3.14132 -0.00000 -0.00000 0.00000 0.00000 -3.14132 D94 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 -0.00000 0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 -0.00000 0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00000 -0.00000 -0.00000 0.02616 D103 0.00902 0.00000 -0.00000 0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 -0.00000 -0.00000 -0.00000 -3.11828 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 -0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D108 3.13730 -0.00000 0.00000 -0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 -0.00000 0.00000 3.12314 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D116 0.00011 0.00000 -0.00000 0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 -0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.262441D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666355 2.622482 2 9 0 -3.555394 -0.966406 1.769297 3 9 0 -6.962342 -0.892103 -1.447322 4 8 0 -0.771058 0.250096 -1.225942 5 7 0 -2.107281 1.983595 0.748217 6 7 0 1.548475 -1.080830 0.259656 7 7 0 -1.831395 2.689216 -0.369679 8 7 0 -3.692624 3.487781 0.625270 9 7 0 8.589012 0.983245 -1.724625 10 6 0 -1.492578 -0.226758 -0.115886 11 6 0 -0.878227 -1.597560 0.293011 12 6 0 -1.353527 0.788751 1.046287 13 6 0 -2.971504 -0.419545 -0.464817 14 6 0 -0.803509 -2.546910 -0.904045 15 6 0 0.481439 -1.427274 0.908639 16 6 0 -3.932297 -0.775419 0.481628 17 6 0 -3.422681 -0.232982 -1.772409 18 6 0 2.645158 -0.978014 1.082927 19 6 0 -5.275447 -0.939927 0.183833 20 6 0 -4.760325 -0.388431 -2.123517 21 6 0 -3.225095 2.461887 1.316272 22 6 0 2.398283 -1.257592 2.404486 23 6 0 -5.667547 -0.739277 -1.133398 24 6 0 3.930252 -0.573914 0.500100 25 6 0 -2.810306 3.580029 -0.396374 26 6 0 5.129165 -0.655867 1.223948 27 6 0 3.962945 -0.088722 -0.816010 28 6 0 6.328588 -0.255226 0.657055 29 6 0 5.157630 0.313142 -1.393416 30 6 0 6.348402 0.233668 -0.657666 31 6 0 7.583530 0.646747 -1.246541 32 1 0 -1.543339 -2.020638 1.053521 33 1 0 -0.298598 1.051318 1.156135 34 1 0 -1.723733 0.385132 1.987492 35 1 0 -0.125569 -2.143532 -1.657494 36 1 0 -1.792204 -2.676845 -1.352159 37 1 0 -0.433349 -3.525597 -0.587621 38 1 0 -0.968632 1.203496 -1.299710 39 1 0 -2.689900 0.035164 -2.525503 40 1 0 -5.988762 -1.212160 0.953037 41 1 0 -5.102130 -0.241726 -3.142305 42 1 0 -3.647392 2.040633 2.217581 43 1 0 3.080204 -1.234553 3.243035 44 1 0 -2.879185 4.322339 -1.179267 45 1 0 5.130932 -1.048421 2.236104 46 1 0 3.033757 -0.031019 -1.373117 47 1 0 7.253812 -0.322646 1.220361 48 1 0 5.177838 0.690829 -2.410773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442744 0.000000 3 F 8.752930 4.686091 0.000000 4 O 4.559717 4.266599 6.299652 0.000000 5 N 4.998824 3.441241 6.054886 2.947509 0.000000 6 N 2.562493 5.323681 8.682360 3.059183 4.795200 7 N 5.880294 4.572851 6.349313 2.794066 1.350446 8 N 7.090421 4.600806 5.845518 4.737630 2.188836 9 N 9.348663 12.786525 15.666475 9.401974 11.023898 10 C 3.819918 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121698 6.367328 2.394272 3.813457 12 C 3.595664 2.907153 6.364130 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952124 4.149412 6.400371 2.815655 4.995524 15 C 1.750865 4.153210 7.826036 2.989776 4.285001 16 C 5.223333 1.355221 3.593832 3.736430 3.318722 17 C 6.226162 3.619283 3.615152 2.750108 3.605141 18 C 2.538276 6.238436 9.935471 4.302286 5.609709 19 C 6.538953 2.339440 2.347033 4.867560 4.347734 20 C 7.382440 4.115813 2.357923 4.138551 4.572964 21 C 5.876640 3.473834 5.731816 4.168593 1.341998 22 C 1.713969 5.994542 10.128737 5.049541 5.792118 23 C 7.491777 3.597001 1.341043 4.996302 4.861070 24 C 3.977936 7.602618 11.069882 5.075483 6.561571 25 C 7.021420 5.090713 6.192242 3.991888 2.086369 26 C 4.708572 8.707204 12.385314 6.452547 7.717462 27 C 4.964608 7.998723 10.972961 4.763783 6.602192 28 C 6.082430 9.971758 13.471556 7.362472 8.728373 29 C 6.284086 9.357179 12.179870 5.931388 7.756025 30 C 6.762600 10.267205 13.381585 7.142123 8.748561 31 C 8.187966 11.652174 14.628422 8.364024 9.983888 32 H 2.799621 2.381618 6.073993 3.308868 4.055259 33 H 3.260600 3.879935 7.413525 2.557238 2.075300 34 H 3.274416 2.286754 6.393144 3.354398 2.058640 35 H 4.394223 4.989211 6.953539 2.516416 5.171828 36 H 4.824110 3.972145 5.470345 3.102524 5.121577 37 H 3.893248 4.674579 7.092398 3.844133 5.910812 38 H 5.154302 4.562742 6.351211 0.976446 2.469631 39 H 6.420032 4.494167 4.502894 2.327447 3.853968 40 H 6.955484 2.578363 2.609984 5.840426 5.031968 41 H 8.335923 5.200134 2.599297 4.761567 5.390485 42 H 5.764210 3.041662 5.746420 4.830856 2.129372 43 H 2.451574 6.802570 11.089158 6.083434 6.594740 44 H 7.967119 6.092792 6.628305 4.585797 3.127419 45 H 4.443003 8.699246 12.642757 6.964581 7.987405 46 H 4.885011 7.359798 10.033392 3.818024 5.915150 47 H 6.789381 10.842264 14.475491 8.408982 9.652550 48 H 7.107213 9.822869 12.280793 6.081730 8.045086 6 7 8 9 10 6 N 0.000000 7 N 5.102238 0.000000 8 N 6.962399 2.256502 0.000000 9 N 7.600457 10.645708 12.752776 0.000000 10 C 3.180955 2.946542 4.380332 10.280594 0.000000 11 C 2.481331 4.441186 5.821677 10.017986 1.556831 12 C 3.540584 2.417661 3.596303 10.323269 1.549594 13 C 4.625188 3.312596 4.120133 11.713261 1.531712 14 C 3.005897 5.362752 6.863183 10.067512 2.545411 15 C 1.296058 4.891706 6.454523 8.858748 2.527377 16 C 5.493761 4.140315 4.272348 12.835250 2.571047 17 C 5.436959 3.610967 4.434615 12.073204 2.543502 18 C 1.375158 5.966420 7.766611 6.859904 4.372916 19 C 6.825797 5.033741 4.722796 14.126713 3.861158 20 C 6.779372 4.596356 4.870404 13.425551 3.838605 21 C 6.037735 2.199207 1.322319 12.288473 3.504497 22 C 2.313810 6.415876 7.923593 7.771489 4.749074 23 C 7.357189 5.201336 4.986107 14.372408 4.327629 24 C 2.446966 6.678406 8.638360 5.392420 5.468733 25 C 6.415057 1.323831 1.353053 11.766563 4.038156 26 C 3.732532 7.885342 9.764845 4.832320 6.769547 27 C 2.823297 6.441314 8.571838 4.834790 5.501996 28 C 4.867138 8.735516 10.697467 3.509377 7.859318 29 C 4.207352 7.452532 9.616674 3.511854 6.793294 30 C 5.060503 8.545276 10.632844 2.592412 7.873149 31 C 6.455621 9.673747 11.778234 1.163095 9.187879 32 H 3.327578 4.928610 5.928365 10.927303 2.141985 33 H 2.959968 2.712985 4.211601 9.343074 2.162661 34 H 3.980176 3.297977 3.919007 10.976806 2.202735 35 H 2.758119 5.284294 7.046033 9.258788 2.814124 36 H 4.037988 5.455402 6.747180 11.013838 2.760629 37 H 3.259200 6.373847 7.828247 10.150145 3.496690 38 H 3.739732 1.953633 4.042727 9.569620 1.929140 39 H 5.192916 3.525422 4.780522 11.346988 2.703412 40 H 7.570202 5.852693 5.241100 14.983364 4.725388 41 H 7.517179 5.193802 5.485485 13.818747 4.710446 42 H 6.369775 3.226828 2.152147 12.899172 3.902480 43 H 3.357138 7.250619 8.661658 7.742303 5.762668 44 H 7.132244 2.102471 2.148145 11.956860 4.873164 45 H 4.091625 8.320699 10.051221 5.636786 7.076572 46 H 2.444200 5.663592 7.849822 5.658016 4.701771 47 H 5.835124 9.702605 11.605945 3.487270 8.848395 48 H 4.841719 7.568948 9.783946 3.491764 7.113573 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529638 3.902941 3.069007 0.000000 15 C 1.502228 2.880420 3.850288 2.488071 0.000000 16 C 3.168412 3.068473 1.394822 3.853256 4.482000 17 C 3.549969 3.642854 1.395766 3.601163 4.884312 18 C 3.663611 4.371760 5.852716 4.278176 2.216729 19 C 4.447464 4.371912 2.449428 4.874843 5.822765 20 C 4.729935 4.799967 2.439699 4.669318 6.144042 21 C 4.799371 2.524884 3.396945 5.990153 5.387962 22 C 3.912727 4.484229 6.145717 4.781234 2.437343 23 C 5.070392 5.069188 2.796047 5.194132 6.515619 24 C 4.920591 5.483931 6.970590 5.317220 3.576232 25 C 5.569166 3.463338 4.003406 6.467174 6.132841 26 C 6.151601 6.644079 8.278201 6.580351 4.721847 27 C 5.190710 5.701139 6.951213 5.363723 4.109381 28 C 7.339794 7.762492 9.368954 7.652166 5.968763 29 C 6.551824 6.969471 8.214740 6.629824 5.495022 30 C 7.515408 7.907673 9.344759 7.677379 6.295498 31 C 8.888671 9.227579 10.637519 8.981045 7.706235 32 H 1.095328 2.815803 2.628404 2.157864 2.114900 33 H 2.845612 1.092650 3.454757 4.176903 2.610198 34 H 2.741753 1.088957 2.866750 4.219557 3.051479 35 H 2.160799 4.173320 3.534680 1.090872 2.732494 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704251 4.013087 1.093147 2.734701 38 H 3.223484 2.413268 2.709761 3.774832 3.728332 39 H 3.727194 3.887348 2.128965 3.585346 4.897903 40 H 5.167372 5.049529 3.426718 5.667201 6.473929 41 H 5.610797 5.714736 3.426387 5.366733 6.999423 42 H 4.960715 2.863730 3.701966 6.235204 5.548600 43 H 4.950110 5.345786 7.143919 5.831276 3.498589 44 H 6.420018 4.446005 4.796292 7.181277 6.979340 45 H 6.339334 6.843907 8.563873 6.879214 4.850100 46 H 4.531408 5.076791 6.085978 4.612412 3.697332 47 H 8.283444 8.680541 10.363701 8.624435 6.868945 48 H 7.015918 7.390507 8.451713 6.966326 6.128704 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607989 6.747346 0.000000 19 C 1.385567 2.785570 7.971562 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417151 4.103817 6.807880 4.130218 4.723705 22 C 6.633711 7.237396 1.373183 7.994895 8.514924 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865153 7.703645 1.467805 9.218399 9.079862 25 C 4.582541 4.099699 7.261279 5.181078 4.747028 26 C 9.092603 9.071441 2.508776 10.460328 10.444092 27 C 8.030583 7.448690 2.476563 9.331244 8.825806 28 C 10.275560 10.049379 3.777757 11.633846 11.432992 29 C 9.344920 8.606022 3.756578 10.625770 9.969508 30 C 10.392739 9.845530 4.267535 11.713211 11.222279 31 C 11.731300 11.053829 5.696822 13.035213 12.418190 32 H 2.754043 3.835821 4.316415 3.981573 4.806940 33 H 4.122584 4.470536 3.576206 5.447885 5.721538 34 H 2.914148 4.171971 4.665149 4.198052 5.169108 35 H 4.575889 3.812395 4.067587 5.600035 4.977803 36 H 3.399734 2.967748 5.339087 4.184392 3.826431 37 H 4.577052 4.602297 4.331064 5.543170 5.560890 38 H 3.984041 2.882580 4.847207 5.034264 4.194022 39 H 3.353123 1.084445 6.519980 3.869930 2.151206 40 H 2.154534 3.869318 8.638071 1.083792 3.413615 41 H 3.845286 2.167312 8.855234 3.403045 1.084566 42 H 3.320370 4.597808 7.070775 3.958590 5.097460 43 H 7.550586 8.273169 2.218366 8.902944 9.538852 44 H 5.463951 4.625813 7.983083 5.940670 5.159617 45 H 9.235520 9.481424 2.741139 10.607370 10.829535 46 H 7.247077 6.471925 2.660819 8.502534 7.838275 47 H 11.219615 11.088382 4.657047 12.587206 12.470980 48 H 9.670079 8.673515 4.626602 10.893232 10.000720 21 22 23 24 25 21 C 0.000000 22 C 6.829430 0.000000 23 C 4.713164 8.822862 0.000000 24 C 7.815447 2.537919 9.737218 0.000000 25 C 2.086972 7.640471 5.231008 7.968314 0.000000 26 C 8.917543 3.035368 11.051381 1.402877 9.143493 27 C 7.919605 3.766433 9.657657 1.403077 7.714452 28 C 9.954402 4.416508 12.138669 2.424502 9.966859 29 C 9.068053 4.950279 10.879323 2.424609 8.669178 30 C 10.025629 5.215752 12.064658 2.800011 9.754401 31 C 11.255626 6.621426 13.323847 4.229327 10.833224 32 H 4.794827 4.236005 4.840826 5.688540 5.922405 33 H 3.252650 3.763325 6.105228 4.577656 3.887588 34 H 2.649063 4.456843 5.153438 5.924496 4.131686 35 H 6.297637 4.863579 5.741092 4.854750 6.446502 36 H 5.964920 5.804037 4.338238 6.371788 6.410813 37 H 6.875217 4.702627 5.954685 5.379274 7.495093 38 H 3.676756 5.578005 5.087419 5.513399 3.139377 39 H 4.575441 7.201780 3.376996 7.304222 4.136878 40 H 4.611769 8.511833 2.163332 9.949842 5.906655 41 H 5.541813 9.383767 2.145451 9.744814 5.234349 42 H 1.080808 6.889370 4.799790 8.197944 3.146937 43 H 7.558629 1.081069 9.793958 2.946646 8.433481 44 H 3.131877 8.475293 5.779016 8.553478 1.081059 45 H 9.109968 2.745810 11.316194 2.163446 9.561158 46 H 7.254007 4.022262 8.733373 2.146481 6.938788 47 H 10.842985 5.084529 13.140597 3.409980 10.914723 48 H 9.361453 5.891434 11.013595 3.410165 8.730162 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719530 2.451961 2.453131 1.429317 32 H 6.812779 6.127529 8.077196 7.505799 8.383892 33 H 5.690316 4.832163 6.773163 6.067581 6.938374 34 H 6.973442 6.357867 8.186574 7.667391 8.495832 35 H 6.174794 4.652557 7.111889 5.832425 6.968718 36 H 7.656763 6.333054 8.709101 7.565839 8.673112 37 H 6.516033 5.584951 7.613694 6.829661 7.754297 38 H 6.856326 5.120962 7.694557 6.191333 7.408898 39 H 8.699062 6.870085 9.567974 7.933639 9.231420 40 H 11.135132 10.169962 12.358011 11.492365 12.525590 41 H 11.131715 9.360056 12.045606 10.422532 11.726641 42 H 9.235062 8.464872 10.355017 9.672225 10.556896 43 H 2.934252 4.309061 4.265956 5.311096 5.296439 44 H 9.730963 8.148874 10.445537 8.983869 10.106317 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250119 3.316146 0.000000 34 H 9.856599 2.587000 1.779317 0.000000 35 H 8.208821 3.061826 4.260694 4.715315 0.000000 36 H 9.947955 2.505961 4.735145 4.531408 1.776324 37 H 9.061621 2.488037 4.899693 4.856964 1.774671 38 H 8.570430 4.032744 2.550153 3.470676 3.470067 39 H 10.370783 4.283730 4.506146 4.628508 3.475047 40 H 13.874466 4.519460 6.127197 4.670323 6.485319 41 H 12.857266 5.782256 6.574380 6.174248 5.530615 42 H 11.835398 4.719745 3.649634 2.548350 6.702737 43 H 6.631405 5.175814 4.582211 5.222794 5.926079 44 H 11.089765 6.855887 4.776307 5.183149 7.044046 45 H 4.584501 6.847598 5.920729 7.007375 6.632508 46 H 4.601719 5.549502 4.321245 5.839571 3.811158 47 H 2.670963 8.961076 7.676640 9.038017 8.127296 48 H 2.672963 8.032908 6.545544 8.189620 6.060293 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967123 4.812267 0.000000 39 H 3.088298 4.639658 2.414608 0.000000 40 H 5.007028 6.211943 6.009323 4.953640 0.000000 41 H 4.482191 6.253617 4.750750 2.505188 4.301125 42 H 6.199949 7.012998 4.499765 5.237895 4.202588 43 H 6.851013 5.680481 6.555432 8.257259 9.353649 44 H 7.085195 8.241495 3.659494 4.497560 6.696780 45 H 7.966003 6.713497 7.401201 9.220220 11.194671 46 H 5.503702 4.984968 4.189097 5.838889 9.392121 47 H 9.694871 8.521745 8.734326 10.631883 13.275107 48 H 7.813026 7.251727 6.267088 7.895845 11.816495 41 42 43 44 45 41 H 0.000000 42 H 6.004481 0.000000 43 H 10.426354 7.552413 0.000000 44 H 5.442948 4.163520 9.270928 0.000000 45 H 11.588511 9.305996 2.292170 10.230922 0.000000 46 H 8.328691 7.862735 4.770693 7.345215 4.296477 47 H 13.103767 11.198919 4.726711 11.402268 2.462743 48 H 10.348070 10.056257 6.330301 8.923009 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864514 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4995503445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4452019539 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 3344 2940. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000271 -0.000000697 -0.000000449 2 9 0.000000154 -0.000000187 0.000000250 3 9 -0.000000312 0.000000887 0.000000754 4 8 -0.000000189 0.000000291 0.000000175 5 7 0.000000304 0.000000012 0.000000910 6 7 -0.000000140 -0.000000249 -0.000000456 7 7 0.000000087 0.000000250 0.000001062 8 7 0.000000359 0.000000149 0.000001537 9 7 -0.000000277 -0.000000246 -0.000000909 10 6 -0.000000080 0.000000179 0.000000226 11 6 0.000000017 -0.000000202 -0.000000299 12 6 0.000000204 -0.000000203 0.000000401 13 6 -0.000000072 0.000000320 0.000000341 14 6 -0.000000345 0.000000334 -0.000000513 15 6 0.000000098 -0.000000213 -0.000000554 16 6 0.000000105 0.000000152 0.000000416 17 6 -0.000000249 0.000000718 0.000000434 18 6 0.000000126 -0.000000433 -0.000000585 19 6 -0.000000088 0.000000340 0.000000482 20 6 -0.000000298 0.000000908 0.000000563 21 6 0.000000370 -0.000000183 0.000001034 22 6 0.000000250 -0.000000900 -0.000000677 23 6 -0.000000146 0.000000720 0.000000723 24 6 0.000000085 -0.000000463 -0.000000670 25 6 0.000000298 0.000000265 0.000001262 26 6 0.000000039 -0.000000724 -0.000000902 27 6 -0.000000168 -0.000000139 -0.000000509 28 6 0.000000014 -0.000000758 -0.000000780 29 6 -0.000000341 -0.000000022 -0.000000755 30 6 -0.000000176 -0.000000357 -0.000000765 31 6 0.000000347 -0.000000102 -0.000001133 32 1 0.000000007 -0.000000190 -0.000000289 33 1 0.000000271 -0.000000284 0.000000335 34 1 0.000000333 -0.000000393 0.000000362 35 1 -0.000000385 0.000000435 -0.000000540 36 1 -0.000000388 0.000000470 -0.000000439 37 1 -0.000000331 0.000000179 -0.000000875 38 1 -0.000000098 0.000000436 0.000000465 39 1 -0.000000346 0.000000863 0.000000400 40 1 0.000000073 0.000000191 0.000000570 41 1 -0.000000457 0.000001200 0.000000685 42 1 0.000000492 -0.000000317 0.000001072 43 1 0.000000387 -0.000001113 -0.000000769 44 1 0.000000142 0.000000547 0.000001570 45 1 0.000000274 -0.000000996 -0.000001013 46 1 -0.000000187 0.000000144 -0.000000448 47 1 0.000000230 -0.000000890 -0.000001095 48 1 -0.000000264 0.000000270 -0.000000605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001570 RMS 0.000000545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000043 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 24 DE= 3.96D-11 DEPred=-1.26D-11 R=-3.13D+00 Trust test=-3.13D+00 RLast= 4.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00174 0.00304 0.00366 0.00504 0.00540 Eigenvalues --- 0.00839 0.01008 0.01282 0.01359 0.01511 Eigenvalues --- 0.01788 0.01816 0.01869 0.02018 0.02045 Eigenvalues --- 0.02060 0.02122 0.02130 0.02162 0.02168 Eigenvalues --- 0.02170 0.02181 0.02196 0.02202 0.02207 Eigenvalues --- 0.02223 0.02244 0.02253 0.02257 0.02267 Eigenvalues --- 0.02435 0.02494 0.02510 0.02824 0.03988 Eigenvalues --- 0.04574 0.04905 0.05083 0.05502 0.05651 Eigenvalues --- 0.05670 0.05702 0.05891 0.06529 0.06611 Eigenvalues --- 0.07431 0.07929 0.08319 0.09238 0.12400 Eigenvalues --- 0.14761 0.15081 0.15854 0.15907 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16006 0.16008 Eigenvalues --- 0.16065 0.16087 0.16312 0.16598 0.17123 Eigenvalues --- 0.17400 0.19293 0.20235 0.21987 0.22273 Eigenvalues --- 0.22657 0.22816 0.23416 0.23848 0.24072 Eigenvalues --- 0.24505 0.24603 0.24832 0.24972 0.25017 Eigenvalues --- 0.25165 0.25374 0.25867 0.26206 0.27688 Eigenvalues --- 0.27927 0.28911 0.29651 0.31071 0.31776 Eigenvalues --- 0.32838 0.33058 0.34241 0.34448 0.34458 Eigenvalues --- 0.34564 0.34593 0.34753 0.34839 0.35341 Eigenvalues --- 0.35351 0.35382 0.35461 0.35509 0.35544 Eigenvalues --- 0.35602 0.35905 0.36020 0.36048 0.36211 Eigenvalues --- 0.37035 0.41438 0.41612 0.42497 0.42703 Eigenvalues --- 0.43006 0.44755 0.45247 0.45387 0.46024 Eigenvalues --- 0.46483 0.46970 0.47303 0.47426 0.47774 Eigenvalues --- 0.48167 0.49146 0.49609 0.50138 0.52161 Eigenvalues --- 0.52850 0.53712 0.55034 0.56259 0.60796 Eigenvalues --- 0.64929 0.65161 1.27138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.91681043D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74148437D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 -0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94198 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95711 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84285 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93618 -0.00000 0.00000 -0.00001 -0.00001 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00001 -0.00001 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00001 -0.00001 -0.20050 D16 -0.02249 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 0.00000 0.00000 -2.99060 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91611 D31 1.23793 0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 0.00000 0.00000 -2.98586 D34 -0.83182 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94014 -0.00000 0.00000 -0.00000 -0.00000 -2.94014 D38 -0.88971 -0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 -0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08919 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04854 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23760 0.00000 0.00000 -0.00000 -0.00000 -1.23760 D65 -2.23445 -0.00000 0.00000 0.00000 0.00000 -2.23445 D66 0.92455 -0.00000 0.00000 -0.00000 -0.00000 0.92455 D67 -0.14731 0.00000 0.00000 0.00000 0.00000 -0.14731 D68 3.01169 -0.00000 0.00000 -0.00000 -0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00113 0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95821 0.00000 0.00000 0.00003 0.00003 -2.95819 D90 0.18624 0.00000 0.00000 0.00003 0.00003 0.18626 D91 0.20054 0.00000 0.00000 0.00003 0.00003 0.20057 D92 -2.93819 0.00000 0.00000 0.00003 0.00003 -2.93817 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02616 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11828 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12314 -0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.366605D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748109 -1.666350 2.622485 2 9 0 -3.555396 -0.966395 1.769302 3 9 0 -6.962341 -0.892111 -1.447320 4 8 0 -0.771060 0.250093 -1.225944 5 7 0 -2.107281 1.983598 0.748211 6 7 0 1.548474 -1.080828 0.259658 7 7 0 -1.831394 2.689218 -0.369686 8 7 0 -3.692627 3.487781 0.625257 9 7 0 8.589013 0.983249 -1.724622 10 6 0 -1.492579 -0.226757 -0.115885 11 6 0 -0.878227 -1.597559 0.293016 12 6 0 -1.353527 0.788755 1.046285 13 6 0 -2.971505 -0.419546 -0.464815 14 6 0 -0.803509 -2.546910 -0.904039 15 6 0 0.481440 -1.427271 0.908642 16 6 0 -3.932298 -0.775415 0.481631 17 6 0 -3.422680 -0.232990 -1.772409 18 6 0 2.645159 -0.978014 1.082928 19 6 0 -5.275448 -0.939925 0.183836 20 6 0 -4.760324 -0.388442 -2.123516 21 6 0 -3.225098 2.461889 1.316262 22 6 0 2.398286 -1.257592 2.404488 23 6 0 -5.667547 -0.739283 -1.133396 24 6 0 3.930252 -0.573914 0.500101 25 6 0 -2.810307 3.580029 -0.396385 26 6 0 5.129170 -0.655898 1.223938 27 6 0 3.962941 -0.088693 -0.815998 28 6 0 6.328593 -0.255255 0.657045 29 6 0 5.157626 0.313174 -1.393404 30 6 0 6.348402 0.233670 -0.657665 31 6 0 7.583530 0.646751 -1.246539 32 1 0 -1.543339 -2.020635 1.053527 33 1 0 -0.298598 1.051323 1.156131 34 1 0 -1.723732 0.385139 1.987491 35 1 0 -0.125570 -2.143533 -1.657489 36 1 0 -1.792204 -2.676848 -1.352152 37 1 0 -0.433347 -3.525596 -0.587614 38 1 0 -0.968634 1.203493 -1.299714 39 1 0 -2.689899 0.035152 -2.525504 40 1 0 -5.988763 -1.212153 0.953041 41 1 0 -5.102129 -0.241742 -3.142305 42 1 0 -3.647397 2.040636 2.217570 43 1 0 3.080207 -1.234553 3.243036 44 1 0 -2.879184 4.322337 -1.179280 45 1 0 5.130940 -1.048477 2.236083 46 1 0 3.033749 -0.030967 -1.373097 47 1 0 7.253821 -0.322699 1.220342 48 1 0 5.177830 0.690884 -2.410752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442748 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559719 4.266599 6.299651 0.000000 5 N 4.998828 3.441239 6.054888 2.947510 0.000000 6 N 2.562494 5.323684 8.682360 3.059184 4.795200 7 N 5.880297 4.572849 6.349317 2.794068 1.350446 8 N 7.090425 4.600799 5.845516 4.737628 2.188837 9 N 9.348663 12.786527 15.666476 9.401976 11.023897 10 C 3.819919 2.890711 5.668661 1.407197 2.451570 11 C 2.841853 3.121702 6.367328 2.394272 3.813458 12 C 3.595668 2.907152 6.364131 2.406750 1.443829 13 C 4.992140 2.373026 4.137077 2.422744 2.827263 14 C 3.952123 4.149417 6.400369 2.815653 4.995524 15 C 1.750865 4.153214 7.826035 2.989776 4.285002 16 C 5.223335 1.355221 3.593833 3.736430 3.318721 17 C 6.226162 3.619283 3.615152 2.750106 3.605144 18 C 2.538276 6.238439 9.935471 4.302288 5.609711 19 C 6.538955 2.339440 2.347034 4.867559 4.347734 20 C 7.382440 4.115813 2.357923 4.138550 4.572967 21 C 5.876644 3.473826 5.731814 4.168591 1.341998 22 C 1.713969 5.994546 10.128738 5.049544 5.792124 23 C 7.491778 3.597001 1.341043 4.996300 4.861072 24 C 3.977936 7.602621 11.069882 5.075486 6.561573 25 C 7.021424 5.090710 6.192244 3.991888 2.086369 26 C 4.708572 8.707210 12.385316 6.452554 7.717478 27 C 4.964607 7.998720 10.972959 4.763780 6.602176 28 C 6.082429 9.971763 13.471557 7.362479 8.728387 29 C 6.284085 9.357176 12.179869 5.931386 7.756011 30 C 6.762599 10.267207 13.381585 7.142125 8.748561 31 C 8.187965 11.652176 14.628424 8.364027 9.983888 32 H 2.799621 2.381624 6.073993 3.308868 4.055261 33 H 3.260604 3.879935 7.413526 2.557238 2.075300 34 H 3.274420 2.286754 6.393146 3.354398 2.058640 35 H 4.394224 4.989215 6.953537 2.516414 5.171826 36 H 4.824110 3.972149 5.470344 3.102523 5.121578 37 H 3.893247 4.674586 7.092397 3.844131 5.910813 38 H 5.154304 4.562741 6.351210 0.976446 2.469631 39 H 6.420031 4.494167 4.502894 2.327445 3.853971 40 H 6.955486 2.578363 2.609984 5.840425 5.031967 41 H 8.335922 5.200134 2.599297 4.761565 5.390489 42 H 5.764215 3.041651 5.746415 4.830853 2.129372 43 H 2.451574 6.802575 11.089160 6.083437 6.594747 44 H 7.967123 6.092789 6.628309 4.585797 3.127420 45 H 4.443004 8.699255 12.642759 6.964590 7.987433 46 H 4.885009 7.359792 10.033389 3.818013 5.915118 47 H 6.789381 10.842272 14.475493 8.408990 9.652572 48 H 7.107212 9.822864 12.280791 6.081724 8.045061 6 7 8 9 10 6 N 0.000000 7 N 5.102238 0.000000 8 N 6.962399 2.256502 0.000000 9 N 7.600458 10.645706 12.752776 0.000000 10 C 3.180955 2.946544 4.380331 10.280595 0.000000 11 C 2.481331 4.441188 5.821676 10.017987 1.556832 12 C 3.540584 2.417661 3.596303 10.323268 1.549594 13 C 4.625188 3.312599 4.120131 11.713262 1.531712 14 C 3.005897 5.362753 6.863181 10.067514 2.545410 15 C 1.296058 4.891707 6.454524 8.858749 2.527378 16 C 5.493761 4.140316 4.272343 12.835251 2.571047 17 C 5.436957 3.610972 4.434615 12.073205 2.543502 18 C 1.375158 5.966422 7.766615 6.859905 4.372917 19 C 6.825798 5.033743 4.722791 14.126715 3.861158 20 C 6.779370 4.596361 4.870404 13.425552 3.838605 21 C 6.037735 2.199206 1.322319 12.288473 3.504495 22 C 2.313810 6.415882 7.923601 7.771488 4.749076 23 C 7.357188 5.201340 4.986105 14.372410 4.327629 24 C 2.446966 6.678408 8.638363 5.392420 5.468734 25 C 6.415057 1.323831 1.353053 11.766561 4.038157 26 C 3.732530 7.885359 9.764865 4.832321 6.769552 27 C 2.823299 6.441296 8.571820 4.834790 5.501992 28 C 4.867136 8.735530 10.697485 3.509378 7.859323 29 C 4.207354 7.452515 9.616657 3.511855 6.793290 30 C 5.060503 8.545275 10.632845 2.592413 7.873150 31 C 6.455622 9.673745 11.778234 1.163095 9.187880 32 H 3.327578 4.928613 5.928365 10.927304 2.141985 33 H 2.959968 2.712983 4.211601 9.343072 2.162661 34 H 3.980176 3.297977 3.919007 10.976804 2.202735 35 H 2.758119 5.284293 7.046030 9.258792 2.814123 36 H 4.037988 5.455404 6.747178 11.013841 2.760629 37 H 3.259199 6.373848 7.828245 10.150146 3.496689 38 H 3.739732 1.953634 4.042725 9.569622 1.929140 39 H 5.192913 3.525429 4.780524 11.346989 2.703411 40 H 7.570203 5.852694 5.241094 14.983365 4.725388 41 H 7.517177 5.193809 5.485487 13.818748 4.710445 42 H 6.369775 3.226827 2.152147 12.899173 3.902477 43 H 3.357138 7.250625 8.661668 7.742300 5.762671 44 H 7.132243 2.102471 2.148145 11.956858 4.873165 45 H 4.091621 8.320726 10.051255 5.636787 7.076579 46 H 2.444206 5.663556 7.849787 5.658017 4.701761 47 H 5.835122 9.702627 11.605973 3.487271 8.848402 48 H 4.841723 7.568918 9.783915 3.491764 7.113567 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069007 0.000000 15 C 1.502228 2.880420 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853258 4.482001 17 C 3.549967 3.642855 1.395766 3.601159 4.884311 18 C 3.663611 4.371762 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874844 5.822766 20 C 4.729933 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396942 5.990150 5.387962 22 C 3.912727 4.484234 6.145719 4.781232 2.437344 23 C 5.070392 5.069189 2.796047 5.194130 6.515618 24 C 4.920591 5.483932 6.970591 5.317219 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132841 26 C 6.151598 6.644091 8.278205 6.580341 4.721845 27 C 5.190713 5.701127 6.951211 5.363733 4.109383 28 C 7.339792 7.762502 9.368958 7.652159 5.968762 29 C 6.551827 6.969460 8.214738 6.629833 5.495023 30 C 7.515409 7.907672 9.344760 7.677380 6.295498 31 C 8.888672 9.227578 10.637521 8.981047 7.706235 32 H 1.095328 2.815805 2.628404 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176903 2.610199 34 H 2.741755 1.088957 2.866751 4.219558 3.051480 35 H 2.160799 4.173319 3.534678 1.090872 2.732494 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413268 2.709761 3.774831 3.728333 39 H 3.727191 3.887349 2.128965 3.585340 4.897900 40 H 5.167374 5.049529 3.426718 5.667203 6.473930 41 H 5.610794 5.714738 3.426387 5.366728 6.999421 42 H 4.960713 2.863730 3.701961 6.235200 5.548600 43 H 4.950111 5.345792 7.143921 5.831275 3.498589 44 H 6.420019 4.446006 4.796294 7.181277 6.979341 45 H 6.339329 6.843928 8.563878 6.879197 4.850096 46 H 4.531413 5.076766 6.085971 4.612433 3.697335 47 H 8.283442 8.680557 10.363707 8.624423 6.868943 48 H 7.015922 7.390488 8.451709 6.966341 6.128706 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747346 0.000000 19 C 1.385567 2.785570 7.971563 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417145 4.103815 6.807884 4.130213 4.723704 22 C 6.633714 7.237397 1.373183 7.994898 8.514925 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865154 7.703645 1.467805 9.218400 9.079862 25 C 4.582540 4.099702 7.261282 5.181078 4.747032 26 C 9.092607 9.071443 2.508775 10.460332 10.444093 27 C 8.030581 7.448687 2.476562 9.331242 8.825804 28 C 10.275564 10.049381 3.777756 11.633849 11.432993 29 C 9.344918 8.606020 3.756577 10.625769 9.969507 30 C 10.392740 9.845531 4.267535 11.713212 11.222279 31 C 11.731301 11.053830 5.696823 13.035215 12.418191 32 H 2.754045 3.835819 4.316415 3.981574 4.806938 33 H 4.122584 4.470536 3.576209 5.447885 5.721539 34 H 2.914149 4.171973 4.665150 4.198053 5.169110 35 H 4.575890 3.812390 4.067586 5.600035 4.977799 36 H 3.399737 2.967744 5.339086 4.184393 3.826427 37 H 4.577055 4.602293 4.331061 5.543173 5.560887 38 H 3.984040 2.882580 4.847210 5.034263 4.194022 39 H 3.353123 1.084445 6.519979 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084566 42 H 3.320361 4.597804 7.070779 3.958582 5.097456 43 H 7.550589 8.273171 2.218366 8.902948 9.538853 44 H 5.463950 4.625818 7.983086 5.940671 5.159623 45 H 9.235526 9.481426 2.741139 10.607375 10.829536 46 H 7.247071 6.471920 2.660819 8.502529 7.838272 47 H 11.219621 11.088385 4.657047 12.587211 12.470982 48 H 9.670075 8.673512 4.626602 10.893229 10.000718 21 22 23 24 25 21 C 0.000000 22 C 6.829438 0.000000 23 C 4.713160 8.822864 0.000000 24 C 7.815450 2.537918 9.737218 0.000000 25 C 2.086972 7.640478 5.231010 7.968316 0.000000 26 C 8.917562 3.035368 11.051383 1.402877 9.143512 27 C 7.919590 3.766431 9.657655 1.403077 7.714433 28 C 9.954418 4.416508 12.138671 2.424502 9.966875 29 C 9.068039 4.950277 10.879322 2.424609 8.669160 30 C 10.025630 5.215751 12.064659 2.800011 9.754401 31 C 11.255626 6.621426 13.323849 4.229327 10.833223 32 H 4.794827 4.236005 4.840825 5.688540 5.922406 33 H 3.252651 3.763332 6.105228 4.577658 3.887588 34 H 2.649063 4.456847 5.153439 5.924496 4.131686 35 H 6.297633 4.863578 5.741089 4.854749 6.446500 36 H 5.964917 5.804036 4.338237 6.371788 6.410813 37 H 6.875216 4.702623 5.954684 5.379271 7.495093 38 H 3.676754 5.578010 5.087418 5.513401 3.139377 39 H 4.575441 7.201780 3.376996 7.304221 4.136883 40 H 4.611763 8.511836 2.163332 9.949843 5.906653 41 H 5.541813 9.383767 2.145451 9.744813 5.234354 42 H 1.080808 6.889378 4.799784 8.197947 3.146937 43 H 7.558638 1.081069 9.793960 2.946644 8.433489 44 H 3.131877 8.475299 5.779020 8.553480 1.081059 45 H 9.110000 2.745812 11.316197 2.163445 9.561190 46 H 7.253975 4.022260 8.733369 2.146481 6.938750 47 H 10.843010 5.084530 13.140600 3.409980 10.914750 48 H 9.361426 5.891431 11.013593 3.410165 8.730130 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428707 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812776 6.127531 8.077194 7.505802 8.383892 33 H 5.690331 4.832147 6.773174 6.067567 6.938374 34 H 6.973452 6.357855 8.186582 7.667380 8.495831 35 H 6.174785 4.652569 7.111883 5.832435 6.968720 36 H 7.656755 6.333064 8.709094 7.565848 8.673113 37 H 6.516018 5.584963 7.613681 6.829673 7.754297 38 H 6.856337 5.120952 7.694567 6.191325 7.408900 39 H 8.699063 6.870082 9.567975 7.933637 9.231421 40 H 11.135135 10.169960 12.358015 11.492364 12.525591 41 H 11.131715 9.360055 12.045607 10.422531 11.726642 42 H 9.235081 8.464858 10.355034 9.672212 10.556898 43 H 2.934254 4.309057 4.265956 5.311092 5.296437 44 H 9.730982 8.148855 10.445554 8.983850 10.106317 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782893 0.000000 33 H 8.250118 3.316148 0.000000 34 H 9.856598 2.587003 1.779317 0.000000 35 H 8.208824 3.061826 4.260693 4.715315 0.000000 36 H 9.947957 2.505961 4.735145 4.531409 1.776324 37 H 9.061622 2.488038 4.899693 4.856965 1.774671 38 H 8.570432 4.032745 2.550152 3.470676 3.470064 39 H 10.370784 4.283727 4.506147 4.628509 3.475040 40 H 13.874467 4.519462 6.127198 4.670324 6.485320 41 H 12.857267 5.782253 6.574381 6.174250 5.530609 42 H 11.835400 4.719744 3.649636 2.548351 6.702733 43 H 6.631403 5.175814 4.582219 5.222799 5.926078 44 H 11.089764 6.855889 4.776306 5.183149 7.044044 45 H 4.584502 6.847593 5.920755 7.007394 6.632492 46 H 4.601720 5.549506 4.321214 5.839549 3.811182 47 H 2.670963 8.961073 7.676659 9.038031 8.127285 48 H 2.672964 8.032912 6.545521 8.189602 6.060311 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967122 4.812265 0.000000 39 H 3.088293 4.639652 2.414609 0.000000 40 H 5.007031 6.211947 6.009322 4.953640 0.000000 41 H 4.482186 6.253612 4.750750 2.505188 4.301126 42 H 6.199944 7.012996 4.499763 5.237892 4.202579 43 H 6.851011 5.680477 6.555437 8.257259 9.353652 44 H 7.085196 8.241495 3.659494 4.497567 6.696780 45 H 7.965987 6.713470 7.401218 9.220221 11.194677 46 H 5.503721 4.984995 4.189075 5.838884 9.392117 47 H 9.694860 8.521726 8.734341 10.631885 13.275113 48 H 7.813042 7.251748 6.267072 7.895842 11.816491 41 42 43 44 45 41 H 0.000000 42 H 6.004478 0.000000 43 H 10.426355 7.552423 0.000000 44 H 5.442956 4.163520 9.270936 0.000000 45 H 11.588511 9.306028 2.292178 10.230955 0.000000 46 H 8.328688 7.862706 4.770688 7.345176 4.296477 47 H 13.103768 11.198945 4.726713 11.402296 2.462744 48 H 10.348069 10.056233 6.330296 8.922974 4.961920 46 47 48 46 H 0.000000 47 H 4.961859 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864514 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4994161380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450677384 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1888. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2276 1744. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2626 2175. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000279 -0.000000899 -0.000000470 2 9 0.000000227 -0.000000216 0.000000276 3 9 -0.000000236 0.000000904 0.000000788 4 8 -0.000000033 0.000000441 0.000000205 5 7 0.000000262 -0.000000095 0.000000744 6 7 -0.000000086 -0.000000203 -0.000000439 7 7 0.000000200 0.000000287 0.000000902 8 7 0.000000360 0.000000050 0.000001480 9 7 -0.000000229 -0.000000234 -0.000000929 10 6 -0.000000063 0.000000174 0.000000152 11 6 -0.000000084 0.000000041 -0.000000283 12 6 0.000000251 -0.000000266 0.000000385 13 6 -0.000000095 0.000000342 0.000000411 14 6 -0.000000297 0.000000275 -0.000000543 15 6 0.000000142 -0.000000211 -0.000000545 16 6 -0.000000005 0.000000148 0.000000413 17 6 -0.000000330 0.000000713 0.000000344 18 6 0.000000033 -0.000000613 -0.000000685 19 6 -0.000000084 0.000000342 0.000000461 20 6 -0.000000336 0.000000903 0.000000618 21 6 0.000000306 -0.000000003 0.000001213 22 6 0.000000234 -0.000000714 -0.000000642 23 6 -0.000000207 0.000000704 0.000000651 24 6 0.000000070 -0.000000460 -0.000000643 25 6 0.000000291 0.000000224 0.000001386 26 6 0.000000232 -0.000000692 -0.000000929 27 6 -0.000000124 -0.000000081 -0.000000623 28 6 0.000000055 -0.000000623 -0.000001049 29 6 -0.000000045 -0.000000042 -0.000000625 30 6 -0.000000091 -0.000000354 -0.000000763 31 6 -0.000000120 -0.000000252 -0.000000917 32 1 -0.000000024 -0.000000170 -0.000000262 33 1 0.000000272 -0.000000292 0.000000327 34 1 0.000000313 -0.000000423 0.000000391 35 1 -0.000000393 0.000000431 -0.000000521 36 1 -0.000000395 0.000000476 -0.000000431 37 1 -0.000000338 0.000000170 -0.000000850 38 1 -0.000000083 0.000000407 0.000000490 39 1 -0.000000354 0.000000857 0.000000421 40 1 0.000000066 0.000000192 0.000000562 41 1 -0.000000454 0.000001202 0.000000696 42 1 0.000000478 -0.000000341 0.000001089 43 1 0.000000385 -0.000001078 -0.000000733 44 1 0.000000166 0.000000504 0.000001582 45 1 0.000000247 -0.000000969 -0.000000983 46 1 -0.000000201 0.000000097 -0.000000447 47 1 0.000000129 -0.000000867 -0.000001125 48 1 -0.000000290 0.000000211 -0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001582 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000038 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 25 DE= -4.41D-11 DEPred=-4.37D-12 R= 1.01D+01 Trust test= 1.01D+01 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00143 0.00318 0.00368 0.00522 0.00544 Eigenvalues --- 0.00847 0.01005 0.01301 0.01362 0.01512 Eigenvalues --- 0.01795 0.01817 0.01873 0.02019 0.02048 Eigenvalues --- 0.02060 0.02122 0.02129 0.02161 0.02169 Eigenvalues --- 0.02169 0.02180 0.02196 0.02203 0.02207 Eigenvalues --- 0.02223 0.02244 0.02253 0.02257 0.02266 Eigenvalues --- 0.02433 0.02493 0.02509 0.02825 0.03979 Eigenvalues --- 0.04586 0.04901 0.05089 0.05489 0.05653 Eigenvalues --- 0.05670 0.05702 0.05894 0.06536 0.06618 Eigenvalues --- 0.07453 0.07923 0.08325 0.09234 0.12410 Eigenvalues --- 0.14797 0.15013 0.15834 0.15920 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16005 0.16008 Eigenvalues --- 0.16064 0.16088 0.16301 0.16597 0.17099 Eigenvalues --- 0.17346 0.19283 0.20262 0.21947 0.22248 Eigenvalues --- 0.22654 0.22797 0.23417 0.23837 0.24102 Eigenvalues --- 0.24486 0.24623 0.24824 0.24980 0.25019 Eigenvalues --- 0.25146 0.25398 0.25866 0.26199 0.27632 Eigenvalues --- 0.27841 0.28928 0.29642 0.31048 0.31757 Eigenvalues --- 0.32847 0.33080 0.34236 0.34448 0.34460 Eigenvalues --- 0.34577 0.34602 0.34750 0.34847 0.35341 Eigenvalues --- 0.35350 0.35389 0.35461 0.35504 0.35547 Eigenvalues --- 0.35597 0.35906 0.36018 0.36028 0.36214 Eigenvalues --- 0.37014 0.41440 0.41647 0.42522 0.42651 Eigenvalues --- 0.42947 0.44721 0.45204 0.45396 0.46037 Eigenvalues --- 0.46479 0.46947 0.47251 0.47427 0.47725 Eigenvalues --- 0.48169 0.49166 0.49621 0.50203 0.52163 Eigenvalues --- 0.52799 0.53730 0.55094 0.56252 0.60740 Eigenvalues --- 0.65062 0.65139 1.27115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.06662536D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43312203D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 -0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94198 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 -0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 -0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95711 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88477 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 -0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 -0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 -0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00001 0.00001 0.00527 D2 -3.12072 0.00000 0.00000 0.00001 0.00001 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00001 -0.00001 -0.00481 D4 3.12487 -0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84285 0.00000 0.00000 0.00000 0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 -0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 -0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93618 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00001 -0.00001 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91611 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 -0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98586 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94014 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08919 0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04854 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00000 -0.00000 1.88658 D64 -1.23760 -0.00000 0.00000 -0.00000 -0.00000 -1.23760 D65 -2.23445 -0.00000 0.00000 -0.00000 -0.00000 -2.23445 D66 0.92455 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14731 -0.00000 0.00000 -0.00000 -0.00000 -0.14731 D68 3.01169 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 -0.00001 -0.00001 -3.12476 D87 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95819 -0.00000 0.00000 -0.00006 -0.00006 -2.95825 D90 0.18626 -0.00000 0.00000 -0.00006 -0.00006 0.18620 D91 0.20057 -0.00000 0.00000 -0.00006 -0.00006 0.20050 D92 -2.93817 -0.00000 0.00000 -0.00006 -0.00006 -2.93823 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00001 0.00001 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.604635D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666364 2.622477 2 9 0 -3.555396 -0.966412 1.769293 3 9 0 -6.962340 -0.892095 -1.447330 4 8 0 -0.771057 0.250103 -1.225938 5 7 0 -2.107281 1.983592 0.748228 6 7 0 1.548475 -1.080832 0.259653 7 7 0 -1.831394 2.689219 -0.369664 8 7 0 -3.692624 3.487778 0.625288 9 7 0 8.589013 0.983237 -1.724632 10 6 0 -1.492578 -0.226757 -0.115885 11 6 0 -0.878228 -1.597561 0.293007 12 6 0 -1.353528 0.788746 1.046294 13 6 0 -2.971504 -0.419542 -0.464818 14 6 0 -0.803510 -2.546906 -0.904053 15 6 0 0.481439 -1.427278 0.908635 16 6 0 -3.932298 -0.775420 0.481625 17 6 0 -3.422679 -0.232973 -1.772410 18 6 0 2.645157 -0.978016 1.082925 19 6 0 -5.275447 -0.939926 0.183827 20 6 0 -4.760323 -0.388421 -2.123520 21 6 0 -3.225096 2.461880 1.316285 22 6 0 2.398282 -1.257595 2.404484 23 6 0 -5.667546 -0.739271 -1.133403 24 6 0 3.930251 -0.573914 0.500099 25 6 0 -2.810306 3.580031 -0.396356 26 6 0 5.129158 -0.655824 1.223962 27 6 0 3.962951 -0.088766 -0.816027 28 6 0 6.328581 -0.255184 0.657067 29 6 0 5.157636 0.313096 -1.393435 30 6 0 6.348402 0.233664 -0.657671 31 6 0 7.583530 0.646742 -1.246547 32 1 0 -1.543339 -2.020642 1.053515 33 1 0 -0.298599 1.051312 1.156143 34 1 0 -1.723734 0.385122 1.987496 35 1 0 -0.125569 -2.143526 -1.657501 36 1 0 -1.792205 -2.676839 -1.352168 37 1 0 -0.433350 -3.525594 -0.587633 38 1 0 -0.968631 1.203503 -1.299701 39 1 0 -2.689897 0.035176 -2.525502 40 1 0 -5.988764 -1.212162 0.953029 41 1 0 -5.102127 -0.241711 -3.142308 42 1 0 -3.647394 2.040622 2.217591 43 1 0 3.080201 -1.234559 3.243034 44 1 0 -2.879184 4.322344 -1.179245 45 1 0 5.130921 -1.048339 2.236132 46 1 0 3.033768 -0.031095 -1.373146 47 1 0 7.253800 -0.322570 1.220386 48 1 0 5.177849 0.690748 -2.410805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559715 4.266599 6.299652 0.000000 5 N 4.998822 3.441240 6.054886 2.947509 0.000000 6 N 2.562493 5.323683 8.682360 3.059182 4.795200 7 N 5.880291 4.572850 6.349313 2.794066 1.350446 8 N 7.090418 4.600803 5.845517 4.737629 2.188836 9 N 9.348666 12.786529 15.666472 9.401972 11.023903 10 C 3.819917 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121699 6.367329 2.394272 3.813457 12 C 3.595662 2.907152 6.364131 2.406750 1.443829 13 C 4.992140 2.373026 4.137077 2.422745 2.827263 14 C 3.952124 4.149412 6.400370 2.815656 4.995524 15 C 1.750865 4.153212 7.826036 2.989775 4.285001 16 C 5.223334 1.355221 3.593832 3.736431 3.318721 17 C 6.226162 3.619283 3.615152 2.750108 3.605142 18 C 2.538276 6.238437 9.935470 4.302283 5.609706 19 C 6.538955 2.339440 2.347033 4.867560 4.347734 20 C 7.382440 4.115813 2.357923 4.138551 4.572965 21 C 5.876638 3.473831 5.731815 4.168593 1.341998 22 C 1.713969 5.994542 10.128736 5.049537 5.792113 23 C 7.491778 3.597001 1.341043 4.996302 4.861071 24 C 3.977937 7.602620 11.069881 5.075481 6.561570 25 C 7.021418 5.090711 6.192241 3.991887 2.086369 26 C 4.708572 8.707200 12.385312 6.452538 7.717440 27 C 4.964610 7.998731 10.972961 4.763790 6.602218 28 C 6.082430 9.971755 13.471552 7.362464 8.728355 29 C 6.284088 9.357186 12.179869 5.931393 7.756049 30 C 6.762602 10.267208 13.381582 7.142121 8.748564 31 C 8.187968 11.652177 14.628420 8.364022 9.983892 32 H 2.799621 2.381619 6.073994 3.308868 4.055257 33 H 3.260596 3.879935 7.413525 2.557238 2.075300 34 H 3.274415 2.286754 6.393145 3.354398 2.058640 35 H 4.394224 4.989211 6.953538 2.516418 5.171829 36 H 4.824111 3.972144 5.470344 3.102526 5.121577 37 H 3.893249 4.674579 7.092398 3.844134 5.910812 38 H 5.154299 4.562742 6.351211 0.976446 2.469631 39 H 6.420031 4.494167 4.502894 2.327447 3.853969 40 H 6.955486 2.578364 2.609983 5.840427 5.031967 41 H 8.335923 5.200134 2.599297 4.761567 5.390487 42 H 5.764208 3.041658 5.746419 4.830855 2.129372 43 H 2.451573 6.802571 11.089158 6.083430 6.594734 44 H 7.967117 6.092790 6.628304 4.585796 3.127419 45 H 4.443003 8.699239 12.642755 6.964569 7.987367 46 H 4.885013 7.359812 10.033394 3.818041 5.915198 47 H 6.789381 10.842258 14.475487 8.408971 9.652521 48 H 7.107216 9.822880 12.280793 6.081740 8.045126 6 7 8 9 10 6 N 0.000000 7 N 5.102238 0.000000 8 N 6.962399 2.256502 0.000000 9 N 7.600457 10.645712 12.752782 0.000000 10 C 3.180955 2.946542 4.380332 10.280594 0.000000 11 C 2.481331 4.441186 5.821676 10.017985 1.556831 12 C 3.540585 2.417661 3.596303 10.323273 1.549594 13 C 4.625188 3.312597 4.120133 11.713260 1.531712 14 C 3.005897 5.362753 6.863183 10.067509 2.545411 15 C 1.296058 4.891706 6.454523 8.858748 2.527377 16 C 5.493762 4.140315 4.272346 12.835251 2.571047 17 C 5.436958 3.610968 4.434616 12.073201 2.543502 18 C 1.375158 5.966417 7.766609 6.859906 4.372915 19 C 6.825798 5.033741 4.722794 14.126713 3.861158 20 C 6.779371 4.596357 4.870404 13.425547 3.838605 21 C 6.037736 2.199207 1.322319 12.288479 3.504497 22 C 2.313810 6.415870 7.923588 7.771491 4.749071 23 C 7.357189 5.201336 4.986106 14.372406 4.327629 24 C 2.446966 6.678404 8.638359 5.392421 5.468732 25 C 6.415057 1.323831 1.353053 11.766568 4.038156 26 C 3.732535 7.885318 9.764819 4.832320 6.769540 27 C 2.823292 6.441341 8.571866 4.834790 5.502003 28 C 4.867139 8.735495 10.697445 3.509378 7.859312 29 C 4.207349 7.452558 9.616702 3.511855 6.793300 30 C 5.060503 8.545277 10.632848 2.592412 7.873149 31 C 6.455621 9.673750 11.778239 1.163095 9.187879 32 H 3.327578 4.928610 5.928363 10.927303 2.141985 33 H 2.959968 2.712985 4.211601 9.343079 2.162661 34 H 3.980177 3.297977 3.919007 10.976811 2.202735 35 H 2.758119 5.284296 7.046033 9.258784 2.814124 36 H 4.037988 5.455403 6.747179 11.013835 2.760629 37 H 3.259200 6.373848 7.828246 10.150140 3.496690 38 H 3.739731 1.953633 4.042726 9.569620 1.929140 39 H 5.192914 3.525424 4.780523 11.346983 2.703412 40 H 7.570204 5.852692 5.241097 14.983364 4.725388 41 H 7.517178 5.193804 5.485486 13.818741 4.710446 42 H 6.369776 3.226828 2.152147 12.899179 3.902480 43 H 3.357138 7.250613 8.661653 7.742308 5.762665 44 H 7.132244 2.102471 2.148145 11.956865 4.873164 45 H 4.091631 8.320658 10.051176 5.636786 7.076561 46 H 2.444192 5.663646 7.849876 5.658017 4.701786 47 H 5.835127 9.702571 11.605908 3.487270 8.848386 48 H 4.841715 7.568992 9.783994 3.491764 7.113583 11 12 13 14 15 11 C 0.000000 12 C 2.547118 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529638 3.902941 3.069007 0.000000 15 C 1.502228 2.880419 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482001 17 C 3.549969 3.642854 1.395766 3.601163 4.884312 18 C 3.663611 4.371758 5.852716 4.278177 2.216729 19 C 4.447465 4.371912 2.449428 4.874843 5.822766 20 C 4.729935 4.799968 2.439699 4.669318 6.144042 21 C 4.799370 2.524884 3.396944 5.990152 5.387962 22 C 3.912726 4.484224 6.145716 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194131 6.515620 24 C 4.920591 5.483930 6.970590 5.317220 3.576232 25 C 5.569165 3.463338 4.003405 6.467174 6.132840 26 C 6.151604 6.644062 8.278196 6.580364 4.721849 27 C 5.190706 5.701159 6.951218 5.363707 4.109379 28 C 7.339796 7.762479 9.368950 7.652176 5.968765 29 C 6.551820 6.969489 8.214743 6.629809 5.495020 30 C 7.515407 7.907675 9.344759 7.677377 6.295498 31 C 8.888670 9.227583 10.637518 8.981042 7.706235 32 H 1.095328 2.815802 2.628404 2.157864 2.114900 33 H 2.845611 1.092650 3.454757 4.176903 2.610197 34 H 2.741752 1.088957 2.866750 4.219557 3.051479 35 H 2.160799 4.173320 3.534679 1.090872 2.732494 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704251 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774833 3.728331 39 H 3.727193 3.887348 2.128965 3.585345 4.897902 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610797 5.714737 3.426387 5.366732 6.999423 42 H 4.960714 2.863730 3.701966 6.235202 5.548600 43 H 4.950110 5.345782 7.143917 5.831277 3.498589 44 H 6.420018 4.446005 4.796292 7.181278 6.979340 45 H 6.339341 6.843878 8.563866 6.879239 4.850105 46 H 4.531400 5.076829 6.085987 4.612380 3.697327 47 H 8.283448 8.680520 10.363694 8.624451 6.868948 48 H 7.015912 7.390536 8.451719 6.966301 6.128701 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607989 6.747345 0.000000 19 C 1.385567 2.785570 7.971562 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417149 4.103817 6.807879 4.130217 4.723705 22 C 6.633711 7.237394 1.373183 7.994895 8.514922 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865153 7.703643 1.467805 9.218399 9.079860 25 C 4.582540 4.099699 7.261277 5.181076 4.747027 26 C 9.092599 9.071437 2.508777 10.460326 10.444088 27 C 8.030589 7.448691 2.476563 9.331248 8.825805 28 C 10.275556 10.049374 3.777757 11.633843 11.432987 29 C 9.344925 8.606022 3.756578 10.625773 9.969507 30 C 10.392740 9.845527 4.267536 11.713211 11.222276 31 C 11.731301 11.053826 5.696824 13.035213 12.418186 32 H 2.754044 3.835822 4.316415 3.981574 4.806941 33 H 4.122584 4.470536 3.576204 5.447885 5.721538 34 H 2.914148 4.171972 4.665148 4.198052 5.169109 35 H 4.575888 3.812394 4.067588 5.600034 4.977802 36 H 3.399734 2.967748 5.339088 4.184391 3.826430 37 H 4.577052 4.602297 4.331065 5.543170 5.560890 38 H 3.984041 2.882580 4.847204 5.034264 4.194023 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638072 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320367 4.597808 7.070773 3.958588 5.097460 43 H 7.550585 8.273167 2.218367 8.902944 9.538850 44 H 5.463949 4.625814 7.983080 5.940668 5.159617 45 H 9.235514 9.481419 2.741141 10.607366 10.829532 46 H 7.247087 6.471930 2.660819 8.502541 7.838278 47 H 11.219610 11.088375 4.657048 12.587201 12.470974 48 H 9.670087 8.673516 4.626602 10.893237 10.000720 21 22 23 24 25 21 C 0.000000 22 C 6.829425 0.000000 23 C 4.713163 8.822862 0.000000 24 C 7.815446 2.537919 9.737217 0.000000 25 C 2.086972 7.640466 5.231006 7.968312 0.000000 26 C 8.917520 3.035366 11.051378 1.402877 9.143467 27 C 7.919632 3.766437 9.657658 1.403077 7.714480 28 C 9.954383 4.416508 12.138665 2.424502 9.966836 29 C 9.068079 4.950283 10.879323 2.424609 8.669206 30 C 10.025633 5.215755 12.064656 2.800012 9.754403 31 C 11.255631 6.621429 13.323845 4.229328 10.833228 32 H 4.794826 4.236005 4.840827 5.688540 5.922403 33 H 3.252650 3.763319 6.105228 4.577655 3.887588 34 H 2.649063 4.456839 5.153438 5.924496 4.131686 35 H 6.297637 4.863581 5.741091 4.854750 6.446503 36 H 5.964919 5.804039 4.338237 6.371788 6.410813 37 H 6.875216 4.702630 5.954685 5.379274 7.495093 38 H 3.676756 5.578000 5.087419 5.513396 3.139377 39 H 4.575441 7.201777 3.376996 7.304219 4.136878 40 H 4.611767 8.511834 2.163332 9.949843 5.906652 41 H 5.541814 9.383765 2.145451 9.744811 5.234349 42 H 1.080808 6.889365 4.799789 8.197944 3.146937 43 H 7.558624 1.081069 9.793957 2.946648 8.433476 44 H 3.131877 8.475286 5.779015 8.553476 1.081059 45 H 9.109927 2.745805 11.316191 2.163446 9.561113 46 H 7.254057 4.022267 8.733376 2.146481 6.938844 47 H 10.842953 5.084528 13.140592 3.409980 10.914687 48 H 9.361495 5.891438 11.013597 3.410166 8.730211 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812782 6.127525 8.077199 7.505796 8.383891 33 H 5.690295 4.832188 6.773147 6.067604 6.938378 34 H 6.973427 6.357885 8.186563 7.667408 8.495836 35 H 6.174807 4.652538 7.111899 5.832408 6.968715 36 H 7.656775 6.333039 8.709110 7.565825 8.673110 37 H 6.516054 5.584927 7.613709 6.829640 7.754295 38 H 6.856311 5.120976 7.694544 6.191345 7.408897 39 H 8.699057 6.870084 9.567968 7.933637 9.231416 40 H 11.135130 10.169966 12.358009 11.492369 12.525591 41 H 11.131711 9.360054 12.045601 10.422529 11.726637 42 H 9.235041 8.464897 10.355000 9.672249 10.556901 43 H 2.934249 4.309068 4.265955 5.311104 5.296444 44 H 9.730935 8.148904 10.445513 8.983898 10.106319 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250124 3.316144 0.000000 34 H 9.856604 2.586998 1.779317 0.000000 35 H 8.208817 3.061826 4.260695 4.715315 0.000000 36 H 9.947952 2.505961 4.735145 4.531407 1.776324 37 H 9.061618 2.488037 4.899693 4.856962 1.774671 38 H 8.570429 4.032744 2.550152 3.470676 3.470068 39 H 10.370779 4.283730 4.506146 4.628508 3.475046 40 H 13.874466 4.519462 6.127198 4.670323 6.485319 41 H 12.857261 5.782257 6.574380 6.174248 5.530613 42 H 11.835405 4.719743 3.649635 2.548350 6.702736 43 H 6.631410 5.175813 4.582206 5.222790 5.926080 44 H 11.089768 6.855886 4.776307 5.183149 7.044047 45 H 4.584500 6.847606 5.920692 7.007348 6.632533 46 H 4.601720 5.549495 4.321293 5.839604 3.811119 47 H 2.670963 8.961080 7.676615 9.037998 8.127312 48 H 2.672964 8.032902 6.545579 8.189647 6.060265 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812268 0.000000 39 H 3.088299 4.639658 2.414609 0.000000 40 H 5.007027 6.211943 6.009323 4.953640 0.000000 41 H 4.482191 6.253617 4.750751 2.505188 4.301125 42 H 6.199947 7.012996 4.499765 5.237895 4.202586 43 H 6.851014 5.680484 6.555427 8.257256 9.353649 44 H 7.085195 8.241495 3.659494 4.497561 6.696778 45 H 7.966026 6.713535 7.401178 9.220215 11.194668 46 H 5.503673 4.984923 4.189131 5.838892 9.392129 47 H 9.694886 8.521771 8.734306 10.631876 13.275103 48 H 7.813002 7.251693 6.267111 7.895845 11.816501 41 42 43 44 45 41 H 0.000000 42 H 6.004482 0.000000 43 H 10.426353 7.552409 0.000000 44 H 5.442949 4.163520 9.270922 0.000000 45 H 11.588509 9.305957 2.292157 10.230876 0.000000 46 H 8.328690 7.862781 4.770702 7.345273 4.296478 47 H 13.103762 11.198890 4.726708 11.402229 2.462742 48 H 10.348067 10.056298 6.330311 8.923061 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864512 0.0631489 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4995323226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4451839392 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2143 1030. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2614 2154. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000196 -0.000000442 -0.000000420 2 9 0.000000167 -0.000000203 0.000000316 3 9 -0.000000309 0.000000885 0.000000755 4 8 -0.000000245 0.000000259 0.000000171 5 7 0.000000309 -0.000000019 0.000000982 6 7 -0.000000089 -0.000000245 -0.000000394 7 7 0.000000005 0.000000097 0.000000992 8 7 0.000000278 0.000000028 0.000001342 9 7 -0.000000164 -0.000000201 -0.000000961 10 6 -0.000000044 0.000000211 0.000000211 11 6 0.000000069 -0.000000351 -0.000000291 12 6 0.000000224 -0.000000168 0.000000380 13 6 -0.000000040 0.000000314 0.000000363 14 6 -0.000000397 0.000000380 -0.000000490 15 6 -0.000000012 -0.000000342 -0.000000579 16 6 0.000000118 0.000000174 0.000000308 17 6 -0.000000233 0.000000714 0.000000449 18 6 0.000000178 -0.000000240 -0.000000523 19 6 -0.000000125 0.000000338 0.000000457 20 6 -0.000000302 0.000000911 0.000000560 21 6 0.000000468 -0.000000058 0.000001031 22 6 0.000000315 -0.000001094 -0.000000794 23 6 -0.000000143 0.000000720 0.000000759 24 6 0.000000007 -0.000000448 -0.000000750 25 6 0.000000346 0.000000480 0.000001478 26 6 0.000000054 -0.000000718 -0.000000920 27 6 -0.000000057 -0.000000121 -0.000000505 28 6 0.000000090 -0.000000708 -0.000000952 29 6 -0.000000290 -0.000000019 -0.000000677 30 6 -0.000000130 -0.000000330 -0.000000808 31 6 -0.000000012 -0.000000232 -0.000000965 32 1 0.000000013 -0.000000206 -0.000000303 33 1 0.000000241 -0.000000265 0.000000345 34 1 0.000000331 -0.000000366 0.000000362 35 1 -0.000000377 0.000000437 -0.000000556 36 1 -0.000000378 0.000000463 -0.000000448 37 1 -0.000000325 0.000000170 -0.000000883 38 1 -0.000000089 0.000000425 0.000000452 39 1 -0.000000343 0.000000866 0.000000403 40 1 0.000000079 0.000000190 0.000000576 41 1 -0.000000452 0.000001200 0.000000684 42 1 0.000000492 -0.000000334 0.000001082 43 1 0.000000414 -0.000001146 -0.000000777 44 1 0.000000140 0.000000516 0.000001577 45 1 0.000000269 -0.000001030 -0.000000979 46 1 -0.000000162 0.000000158 -0.000000428 47 1 0.000000190 -0.000000898 -0.000001091 48 1 -0.000000274 0.000000247 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001577 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000051 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 26 DE= 3.46D-11 DEPred=-1.60D-11 R=-2.15D+00 Trust test=-2.15D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00168 0.00307 0.00366 0.00509 0.00537 Eigenvalues --- 0.00837 0.01004 0.01286 0.01362 0.01511 Eigenvalues --- 0.01814 0.01817 0.01876 0.02037 0.02052 Eigenvalues --- 0.02060 0.02122 0.02130 0.02162 0.02169 Eigenvalues --- 0.02171 0.02179 0.02196 0.02202 0.02207 Eigenvalues --- 0.02223 0.02244 0.02252 0.02256 0.02265 Eigenvalues --- 0.02435 0.02490 0.02509 0.02820 0.03983 Eigenvalues --- 0.04595 0.04902 0.05086 0.05493 0.05651 Eigenvalues --- 0.05670 0.05702 0.05893 0.06530 0.06605 Eigenvalues --- 0.07462 0.07924 0.08321 0.09240 0.12394 Eigenvalues --- 0.14805 0.15029 0.15842 0.15910 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16006 0.16008 Eigenvalues --- 0.16066 0.16089 0.16286 0.16584 0.17091 Eigenvalues --- 0.17325 0.19309 0.20253 0.21950 0.22237 Eigenvalues --- 0.22653 0.22776 0.23412 0.23848 0.24074 Eigenvalues --- 0.24493 0.24611 0.24823 0.24976 0.25016 Eigenvalues --- 0.25142 0.25411 0.25867 0.26194 0.27605 Eigenvalues --- 0.27876 0.28917 0.29630 0.31150 0.31726 Eigenvalues --- 0.32854 0.33061 0.34236 0.34448 0.34461 Eigenvalues --- 0.34584 0.34609 0.34738 0.34851 0.35341 Eigenvalues --- 0.35351 0.35392 0.35461 0.35500 0.35547 Eigenvalues --- 0.35586 0.35906 0.36010 0.36019 0.36208 Eigenvalues --- 0.37011 0.41422 0.41628 0.42499 0.42655 Eigenvalues --- 0.42941 0.44726 0.45223 0.45375 0.46036 Eigenvalues --- 0.46478 0.46928 0.47187 0.47425 0.47710 Eigenvalues --- 0.48154 0.49176 0.49609 0.50207 0.52179 Eigenvalues --- 0.52781 0.53731 0.55061 0.56247 0.60683 Eigenvalues --- 0.65022 0.65153 1.27026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-6.66566577D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.68483995D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 -0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94198 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86159 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00001 -0.00001 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00001 -0.00001 -3.12072 D3 -0.00481 0.00000 0.00000 0.00001 0.00001 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84285 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93618 -0.00000 0.00000 -0.00001 -0.00001 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00001 -0.00001 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00001 -0.00001 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 -0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00001 0.00001 -0.00411 D21 3.12128 0.00000 0.00000 0.00001 0.00001 3.12129 D22 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91611 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 0.00000 0.00000 -2.98586 D34 -0.83182 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94014 D38 -0.88971 -0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08919 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04854 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23760 0.00000 0.00000 -0.00000 -0.00000 -1.23760 D65 -2.23445 -0.00000 0.00000 -0.00000 -0.00000 -2.23445 D66 0.92455 -0.00000 0.00000 -0.00000 -0.00000 0.92455 D67 -0.14731 0.00000 0.00000 -0.00000 -0.00000 -0.14731 D68 3.01169 -0.00000 0.00000 -0.00000 -0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00001 -0.00001 0.00368 D86 -3.12476 -0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00001 -0.00001 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95825 0.00000 0.00000 0.00006 0.00006 -2.95820 D90 0.18620 0.00000 0.00000 0.00006 0.00006 0.18625 D91 0.20050 0.00000 0.00000 0.00005 0.00005 0.20056 D92 -2.93823 0.00000 0.00000 0.00005 0.00005 -2.93818 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.970771D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666346 2.622485 2 9 0 -3.555396 -0.966396 1.769301 3 9 0 -6.962341 -0.892110 -1.447321 4 8 0 -0.771060 0.250096 -1.225943 5 7 0 -2.107282 1.983598 0.748214 6 7 0 1.548475 -1.080827 0.259658 7 7 0 -1.831396 2.689219 -0.369682 8 7 0 -3.692630 3.487779 0.625261 9 7 0 8.589014 0.983244 -1.724624 10 6 0 -1.492579 -0.226756 -0.115885 11 6 0 -0.878227 -1.597558 0.293014 12 6 0 -1.353528 0.788755 1.046286 13 6 0 -2.971505 -0.419545 -0.464815 14 6 0 -0.803508 -2.546908 -0.904042 15 6 0 0.481440 -1.427270 0.908641 16 6 0 -3.932298 -0.775416 0.481631 17 6 0 -3.422680 -0.232988 -1.772409 18 6 0 2.645159 -0.978013 1.082927 19 6 0 -5.275448 -0.939926 0.183835 20 6 0 -4.760324 -0.388439 -2.123516 21 6 0 -3.225101 2.461886 1.316265 22 6 0 2.398286 -1.257592 2.404487 23 6 0 -5.667547 -0.739282 -1.133396 24 6 0 3.930253 -0.573914 0.500100 25 6 0 -2.810308 3.580030 -0.396380 26 6 0 5.129169 -0.655888 1.223941 27 6 0 3.962943 -0.088703 -0.816002 28 6 0 6.328592 -0.255248 0.657048 29 6 0 5.157629 0.313162 -1.393408 30 6 0 6.348403 0.233667 -0.657666 31 6 0 7.583532 0.646747 -1.246540 32 1 0 -1.543338 -2.020636 1.053525 33 1 0 -0.298599 1.051323 1.156133 34 1 0 -1.723733 0.385137 1.987492 35 1 0 -0.125569 -2.143530 -1.657491 36 1 0 -1.792203 -2.676846 -1.352155 37 1 0 -0.433346 -3.525594 -0.587618 38 1 0 -0.968634 1.203495 -1.299712 39 1 0 -2.689899 0.035155 -2.525503 40 1 0 -5.988764 -1.212155 0.953040 41 1 0 -5.102129 -0.241739 -3.142305 42 1 0 -3.647400 2.040631 2.217571 43 1 0 3.080208 -1.234555 3.243035 44 1 0 -2.879186 4.322339 -1.179273 45 1 0 5.130937 -1.048459 2.236090 46 1 0 3.033753 -0.030984 -1.373104 47 1 0 7.253819 -0.322684 1.220348 48 1 0 5.177834 0.690864 -2.410760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752930 4.686091 0.000000 4 O 4.559717 4.266599 6.299651 0.000000 5 N 4.998824 3.441238 6.054888 2.947510 0.000000 6 N 2.562494 5.323684 8.682360 3.059184 4.795200 7 N 5.880293 4.572849 6.349317 2.794068 1.350446 8 N 7.090421 4.600798 5.845513 4.737628 2.188837 9 N 9.348663 12.786529 15.666477 9.401978 11.023901 10 C 3.819917 2.890711 5.668661 1.407197 2.451570 11 C 2.841853 3.121702 6.367328 2.394272 3.813458 12 C 3.595664 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422744 2.827263 14 C 3.952125 4.149418 6.400370 2.815653 4.995524 15 C 1.750865 4.153214 7.826035 2.989776 4.285002 16 C 5.223334 1.355221 3.593832 3.736430 3.318721 17 C 6.226161 3.619283 3.615152 2.750106 3.605144 18 C 2.538276 6.238439 9.935471 4.302288 5.609712 19 C 6.538954 2.339440 2.347033 4.867559 4.347733 20 C 7.382439 4.115813 2.357923 4.138550 4.572967 21 C 5.876640 3.473825 5.731811 4.168591 1.341998 22 C 1.713969 5.994546 10.128738 5.049544 5.792124 23 C 7.491777 3.597001 1.341043 4.996300 4.861072 24 C 3.977936 7.602622 11.069883 5.075486 6.561574 25 C 7.021420 5.090710 6.192244 3.991888 2.086369 26 C 4.708572 8.707210 12.385316 6.452553 7.717475 27 C 4.964607 7.998723 10.972961 4.763783 6.602184 28 C 6.082429 9.971763 13.471557 7.362478 8.728386 29 C 6.284085 9.357179 12.179871 5.931389 7.756019 30 C 6.762600 10.267208 13.381586 7.142127 8.748564 31 C 8.187965 11.652178 14.628425 8.364028 9.983892 32 H 2.799622 2.381624 6.073993 3.308868 4.055260 33 H 3.260600 3.879935 7.413525 2.557238 2.075300 34 H 3.274415 2.286754 6.393146 3.354398 2.058640 35 H 4.394225 4.989215 6.953537 2.516413 5.171826 36 H 4.824111 3.972150 5.470344 3.102523 5.121578 37 H 3.893250 4.674587 7.092398 3.844131 5.910813 38 H 5.154301 4.562741 6.351210 0.976446 2.469631 39 H 6.420030 4.494167 4.502894 2.327445 3.853972 40 H 6.955485 2.578363 2.609984 5.840426 5.031966 41 H 8.335921 5.200134 2.599296 4.761565 5.390489 42 H 5.764211 3.041649 5.746411 4.830853 2.129372 43 H 2.451574 6.802576 11.089161 6.083438 6.594747 44 H 7.967119 6.092789 6.628309 4.585798 3.127419 45 H 4.443004 8.699254 12.642758 6.964588 7.987426 46 H 4.885010 7.359796 10.033391 3.818019 5.915131 47 H 6.789381 10.842271 14.475493 8.408989 9.652568 48 H 7.107213 9.822868 12.280793 6.081728 8.045073 6 7 8 9 10 6 N 0.000000 7 N 5.102238 0.000000 8 N 6.962399 2.256502 0.000000 9 N 7.600458 10.645711 12.752782 0.000000 10 C 3.180955 2.946544 4.380331 10.280596 0.000000 11 C 2.481331 4.441188 5.821676 10.017987 1.556832 12 C 3.540584 2.417661 3.596303 10.323271 1.549594 13 C 4.625188 3.312599 4.120130 11.713263 1.531712 14 C 3.005896 5.362753 6.863180 10.067512 2.545410 15 C 1.296058 4.891707 6.454523 8.858749 2.527377 16 C 5.493762 4.140316 4.272341 12.835253 2.571047 17 C 5.436957 3.610973 4.434614 12.073206 2.543502 18 C 1.375158 5.966423 7.766616 6.859905 4.372918 19 C 6.825798 5.033743 4.722789 14.126716 3.861158 20 C 6.779370 4.596362 4.870402 13.425553 3.838605 21 C 6.037736 2.199207 1.322319 12.288478 3.504495 22 C 2.313810 6.415882 7.923601 7.771488 4.749076 23 C 7.357188 5.201340 4.986102 14.372411 4.327629 24 C 2.446966 6.678409 8.638366 5.392420 5.468735 25 C 6.415057 1.323831 1.353053 11.766566 4.038157 26 C 3.732531 7.885356 9.764862 4.832320 6.769551 27 C 2.823298 6.441305 8.571830 4.834790 5.501994 28 C 4.867137 8.735528 10.697483 3.509378 7.859322 29 C 4.207354 7.452524 9.616668 3.511855 6.793293 30 C 5.060503 8.545278 10.632850 2.592412 7.873152 31 C 6.455622 9.673750 11.778240 1.163095 9.187882 32 H 3.327578 4.928613 5.928364 10.927304 2.141985 33 H 2.959968 2.712983 4.211602 9.343076 2.162661 34 H 3.980176 3.297977 3.919007 10.976807 2.202735 35 H 2.758119 5.284293 7.046029 9.258790 2.814122 36 H 4.037988 5.455405 6.747177 11.013840 2.760630 37 H 3.259199 6.373848 7.828244 10.150142 3.496690 38 H 3.739732 1.953635 4.042725 9.569624 1.929140 39 H 5.192913 3.525429 4.780522 11.346990 2.703411 40 H 7.570204 5.852693 5.241092 14.983366 4.725388 41 H 7.517177 5.193809 5.485485 13.818749 4.710445 42 H 6.369775 3.226828 2.152147 12.899178 3.902476 43 H 3.357138 7.250626 8.661669 7.742301 5.762671 44 H 7.132244 2.102471 2.148144 11.956864 4.873166 45 H 4.091622 8.320719 10.051247 5.636787 7.076577 46 H 2.444204 5.663571 7.849802 5.658017 4.701766 47 H 5.835123 9.702622 11.605969 3.487270 8.848401 48 H 4.841722 7.568932 9.783930 3.491764 7.113571 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069007 0.000000 15 C 1.502228 2.880420 3.850288 2.488071 0.000000 16 C 3.168414 3.068472 1.394822 3.853258 4.482001 17 C 3.549967 3.642855 1.395766 3.601160 4.884311 18 C 3.663611 4.371762 5.852717 4.278175 2.216729 19 C 4.447466 4.371912 2.449428 4.874845 5.822766 20 C 4.729933 4.799968 2.439699 4.669315 6.144041 21 C 4.799369 2.524884 3.396941 5.990150 5.387962 22 C 3.912727 4.484234 6.145719 4.781232 2.437344 23 C 5.070392 5.069189 2.796047 5.194131 6.515619 24 C 4.920591 5.483933 6.970592 5.317219 3.576232 25 C 5.569167 3.463338 4.003408 6.467174 6.132841 26 C 6.151599 6.644088 8.278204 6.580343 4.721846 27 C 5.190712 5.701133 6.951213 5.363729 4.109382 28 C 7.339793 7.762500 9.368958 7.652160 5.968762 29 C 6.551826 6.969466 8.214740 6.629829 5.495023 30 C 7.515409 7.907675 9.344761 7.677378 6.295498 31 C 8.888672 9.227581 10.637522 8.981045 7.706235 32 H 1.095328 2.815805 2.628404 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176903 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051479 35 H 2.160799 4.173319 3.534678 1.090872 2.732494 36 H 2.169515 4.237375 2.696948 1.093255 3.441234 37 H 2.165815 4.704252 4.013088 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774831 3.728332 39 H 3.727191 3.887349 2.128965 3.585340 4.897900 40 H 5.167374 5.049529 3.426718 5.667203 6.473931 41 H 5.610794 5.714738 3.426387 5.366728 6.999421 42 H 4.960712 2.863730 3.701959 6.235199 5.548599 43 H 4.950111 5.345793 7.143921 5.831274 3.498589 44 H 6.420020 4.446006 4.796295 7.181278 6.979341 45 H 6.339330 6.843923 8.563877 6.879202 4.850097 46 H 4.531412 5.076776 6.085975 4.612425 3.697334 47 H 8.283443 8.680554 10.363706 8.624426 6.868944 48 H 7.015921 7.390497 8.451712 6.966335 6.128706 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747346 0.000000 19 C 1.385567 2.785570 7.971563 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417143 4.103814 6.807885 4.130211 4.723702 22 C 6.633714 7.237397 1.373183 7.994898 8.514925 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865155 7.703646 1.467805 9.218401 9.079862 25 C 4.582540 4.099703 7.261282 5.181078 4.747032 26 C 9.092607 9.071443 2.508776 10.460332 10.444093 27 C 8.030583 7.448689 2.476563 9.331244 8.825805 28 C 10.275564 10.049381 3.777756 11.633849 11.432994 29 C 9.344921 8.606022 3.756578 10.625771 9.969508 30 C 10.392741 9.845532 4.267535 11.713213 11.222280 31 C 11.731303 11.053831 5.696823 13.035216 12.418192 32 H 2.754045 3.835819 4.316415 3.981574 4.806938 33 H 4.122584 4.470536 3.576209 5.447885 5.721539 34 H 2.914149 4.171973 4.665150 4.198053 5.169110 35 H 4.575890 3.812390 4.067586 5.600035 4.977798 36 H 3.399737 2.967745 5.339086 4.184393 3.826427 37 H 4.577056 4.602293 4.331060 5.543173 5.560887 38 H 3.984040 2.882580 4.847210 5.034263 4.194023 39 H 3.353123 1.084445 6.519979 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320359 4.597802 7.070779 3.958579 5.097453 43 H 7.550589 8.273171 2.218366 8.902948 9.538853 44 H 5.463951 4.625819 7.983086 5.940671 5.159623 45 H 9.235525 9.481425 2.741139 10.607374 10.829536 46 H 7.247075 6.471923 2.660819 8.502532 7.838274 47 H 11.219621 11.088385 4.657047 12.587210 12.470982 48 H 9.670078 8.673514 4.626602 10.893232 10.000720 21 22 23 24 25 21 C 0.000000 22 C 6.829438 0.000000 23 C 4.713158 8.822864 0.000000 24 C 7.815452 2.537918 9.737219 0.000000 25 C 2.086972 7.640478 5.231010 7.968318 0.000000 26 C 8.917559 3.035368 11.051383 1.402877 9.143508 27 C 7.919599 3.766432 9.657657 1.403077 7.714442 28 C 9.954417 4.416508 12.138671 2.424502 9.966873 29 C 9.068048 4.950278 10.879323 2.424609 8.669170 30 C 10.025634 5.215752 12.064660 2.800011 9.754405 31 C 11.255631 6.621426 13.323850 4.229327 10.833228 32 H 4.794827 4.236005 4.840825 5.688540 5.922406 33 H 3.252651 3.763332 6.105228 4.577659 3.887587 34 H 2.649064 4.456847 5.153439 5.924497 4.131686 35 H 6.297633 4.863579 5.741089 4.854749 6.446500 36 H 5.964916 5.804036 4.338237 6.371787 6.410814 37 H 6.875215 4.702623 5.954685 5.379270 7.495093 38 H 3.676754 5.578009 5.087419 5.513402 3.139378 39 H 4.575440 7.201780 3.376996 7.304222 4.136884 40 H 4.611761 8.511836 2.163332 9.949844 5.906653 41 H 5.541811 9.383767 2.145451 9.744813 5.234355 42 H 1.080808 6.889378 4.799781 8.197949 3.146937 43 H 7.558640 1.081069 9.793960 2.946645 8.433490 44 H 3.131877 8.475299 5.779020 8.553482 1.081059 45 H 9.109993 2.745811 11.316196 2.163445 9.561181 46 H 7.253989 4.022261 8.733371 2.146481 6.938765 47 H 10.843006 5.084529 13.140600 3.409980 10.914744 48 H 9.361439 5.891432 11.013595 3.410165 8.730145 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127531 8.077195 7.505801 8.383892 33 H 5.690328 4.832155 6.773173 6.067575 6.938377 34 H 6.973450 6.357860 8.186581 7.667385 8.495833 35 H 6.174787 4.652564 7.111884 5.832431 6.968719 36 H 7.656757 6.333061 8.709096 7.565845 8.673112 37 H 6.516020 5.584957 7.613682 6.829666 7.754294 38 H 6.856335 5.120957 7.694566 6.191330 7.408902 39 H 8.699063 6.870084 9.567975 7.933639 9.231421 40 H 11.135135 10.169962 12.358015 11.492366 12.525592 41 H 11.131715 9.360056 12.045607 10.422532 11.726642 42 H 9.235078 8.464866 10.355033 9.672220 10.556902 43 H 2.934253 4.309058 4.265955 5.311093 5.296437 44 H 9.730978 8.148864 10.445552 8.983860 10.106321 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782893 0.000000 33 H 8.250122 3.316148 0.000000 34 H 9.856601 2.587003 1.779317 0.000000 35 H 8.208822 3.061826 4.260693 4.715314 0.000000 36 H 9.947956 2.505961 4.735145 4.531409 1.776324 37 H 9.061619 2.488038 4.899693 4.856965 1.774671 38 H 8.570434 4.032745 2.550152 3.470676 3.470063 39 H 10.370785 4.283727 4.506147 4.628509 3.475040 40 H 13.874468 4.519463 6.127198 4.670324 6.485321 41 H 12.857267 5.782253 6.574380 6.174250 5.530608 42 H 11.835405 4.719743 3.649637 2.548351 6.702731 43 H 6.631403 5.175814 4.582219 5.222799 5.926078 44 H 11.089769 6.855889 4.776306 5.183149 7.044044 45 H 4.584501 6.847594 5.920748 7.007389 6.632497 46 H 4.601720 5.549505 4.321226 5.839558 3.811174 47 H 2.670963 8.961074 7.676655 9.038028 8.127288 48 H 2.672963 8.032911 6.545531 8.189610 6.060305 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967123 4.812265 0.000000 39 H 3.088293 4.639652 2.414609 0.000000 40 H 5.007031 6.211948 6.009322 4.953640 0.000000 41 H 4.482186 6.253613 4.750751 2.505188 4.301126 42 H 6.199943 7.012995 4.499763 5.237891 4.202576 43 H 6.851011 5.680477 6.555437 8.257259 9.353652 44 H 7.085197 8.241496 3.659495 4.497568 6.696779 45 H 7.965991 6.713477 7.401213 9.220221 11.194676 46 H 5.503715 4.984984 4.189084 5.838886 9.392120 47 H 9.694863 8.521729 8.734338 10.631885 13.275112 48 H 7.813036 7.251738 6.267080 7.895844 11.816494 41 42 43 44 45 41 H 0.000000 42 H 6.004476 0.000000 43 H 10.426355 7.552425 0.000000 44 H 5.442957 4.163520 9.270936 0.000000 45 H 11.588511 9.306021 2.292174 10.230946 0.000000 46 H 8.328690 7.862719 4.770690 7.345192 4.296477 47 H 13.103768 11.198941 4.726712 11.402290 2.462744 48 H 10.348070 10.056246 6.330298 8.922990 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4994250829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450766794 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1284. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1284. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3365 448. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000410 -0.000001232 -0.000000588 2 9 0.000000220 -0.000000216 0.000000261 3 9 -0.000000277 0.000000897 0.000000777 4 8 -0.000000075 0.000000473 0.000000241 5 7 0.000000124 -0.000000098 0.000000702 6 7 -0.000000108 -0.000000330 -0.000000540 7 7 0.000000369 0.000000403 0.000001150 8 7 0.000000497 0.000000242 0.000001724 9 7 -0.000000228 -0.000000240 -0.000000935 10 6 -0.000000138 0.000000162 0.000000152 11 6 -0.000000101 0.000000126 -0.000000255 12 6 0.000000216 -0.000000225 0.000000389 13 6 -0.000000147 0.000000334 0.000000364 14 6 -0.000000274 0.000000272 -0.000000541 15 6 0.000000061 0.000000013 -0.000000432 16 6 0.000000062 0.000000180 0.000000335 17 6 -0.000000257 0.000000699 0.000000468 18 6 0.000000141 -0.000000796 -0.000000670 19 6 -0.000000037 0.000000331 0.000000529 20 6 -0.000000295 0.000000916 0.000000583 21 6 0.000000352 -0.000000173 0.000001144 22 6 0.000000128 -0.000000432 -0.000000530 23 6 -0.000000226 0.000000703 0.000000653 24 6 0.000000107 -0.000000465 -0.000000656 25 6 0.000000084 -0.000000009 0.000001070 26 6 0.000000160 -0.000000710 -0.000000893 27 6 -0.000000148 -0.000000096 -0.000000590 28 6 0.000000039 -0.000000652 -0.000000949 29 6 -0.000000116 -0.000000046 -0.000000672 30 6 -0.000000057 -0.000000326 -0.000000826 31 6 -0.000000047 -0.000000221 -0.000000939 32 1 0.000000017 -0.000000170 -0.000000281 33 1 0.000000267 -0.000000293 0.000000332 34 1 0.000000330 -0.000000410 0.000000356 35 1 -0.000000403 0.000000419 -0.000000513 36 1 -0.000000380 0.000000483 -0.000000419 37 1 -0.000000342 0.000000172 -0.000000854 38 1 -0.000000074 0.000000385 0.000000467 39 1 -0.000000375 0.000000856 0.000000416 40 1 0.000000053 0.000000189 0.000000560 41 1 -0.000000467 0.000001203 0.000000677 42 1 0.000000486 -0.000000319 0.000001049 43 1 0.000000359 -0.000001034 -0.000000740 44 1 0.000000169 0.000000544 0.000001564 45 1 0.000000259 -0.000000957 -0.000001002 46 1 -0.000000212 0.000000095 -0.000000461 47 1 0.000000160 -0.000000873 -0.000001107 48 1 -0.000000287 0.000000222 -0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001724 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000056 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 27 DE= -3.55D-11 DEPred=-1.97D-11 R= 1.80D+00 Trust test= 1.80D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 -1 0 Eigenvalues --- 0.00131 0.00323 0.00368 0.00517 0.00538 Eigenvalues --- 0.00838 0.01008 0.01308 0.01364 0.01511 Eigenvalues --- 0.01814 0.01850 0.01872 0.02041 0.02060 Eigenvalues --- 0.02102 0.02123 0.02130 0.02161 0.02169 Eigenvalues --- 0.02175 0.02184 0.02196 0.02204 0.02207 Eigenvalues --- 0.02223 0.02244 0.02252 0.02255 0.02265 Eigenvalues --- 0.02439 0.02490 0.02510 0.02823 0.03985 Eigenvalues --- 0.04590 0.04905 0.05085 0.05496 0.05655 Eigenvalues --- 0.05674 0.05702 0.05895 0.06535 0.06611 Eigenvalues --- 0.07460 0.07930 0.08329 0.09240 0.12409 Eigenvalues --- 0.14818 0.15023 0.15858 0.15920 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16006 0.16008 Eigenvalues --- 0.16067 0.16089 0.16278 0.16606 0.17063 Eigenvalues --- 0.17342 0.19295 0.20268 0.21954 0.22262 Eigenvalues --- 0.22660 0.22808 0.23431 0.23851 0.24098 Eigenvalues --- 0.24497 0.24622 0.24813 0.24979 0.25018 Eigenvalues --- 0.25144 0.25413 0.25868 0.26194 0.27585 Eigenvalues --- 0.27862 0.28918 0.29615 0.31211 0.31736 Eigenvalues --- 0.32860 0.33078 0.34237 0.34448 0.34462 Eigenvalues --- 0.34593 0.34616 0.34734 0.34856 0.35341 Eigenvalues --- 0.35352 0.35393 0.35461 0.35494 0.35546 Eigenvalues --- 0.35577 0.35906 0.35999 0.36024 0.36212 Eigenvalues --- 0.37009 0.41405 0.41602 0.42476 0.42685 Eigenvalues --- 0.42932 0.44714 0.45261 0.45376 0.46020 Eigenvalues --- 0.46478 0.46969 0.47163 0.47428 0.47691 Eigenvalues --- 0.48178 0.49189 0.49607 0.50307 0.52196 Eigenvalues --- 0.52764 0.53749 0.55081 0.56248 0.60679 Eigenvalues --- 0.65075 0.65183 1.26946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.01041061D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50242 0.49758 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 -0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 -0.00000 0.00000 -0.00000 2.56100 R4 2.53420 0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65922 0.00000 -0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 -0.00000 0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 -0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 -0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 -0.00000 0.00000 -0.00000 2.94199 R17 2.92831 -0.00000 -0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 -0.00000 0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 0.00000 2.83880 R21 2.06987 0.00000 -0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 -0.00000 0.00000 -0.00000 2.06575 R29 2.61834 0.00000 -0.00000 0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 -0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 -0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 -0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 -0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 -0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 -0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 -0.00000 0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 -0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 -0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 -0.00000 0.00000 -0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 -0.00000 0.00000 -0.00000 2.70102 A1 1.56037 0.00000 -0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 -0.00000 0.00000 -0.00000 1.86160 A3 2.09053 -0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 -0.00000 0.00000 0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 -0.00000 0.00000 -0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 0.00000 1.87888 A10 1.90026 -0.00000 -0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 -0.00000 0.00000 1.90713 A14 1.91769 0.00000 -0.00000 0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 -0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 0.00000 -0.00000 1.85755 A18 1.92500 -0.00000 -0.00000 0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 -0.00000 0.00000 -0.00000 1.91059 A20 1.88478 0.00000 -0.00000 0.00000 -0.00000 1.88477 A21 1.91841 -0.00000 -0.00000 0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 0.00000 1.90278 A23 1.88356 0.00000 0.00000 -0.00000 0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 -0.00000 0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 -0.00000 0.00000 1.90753 A27 2.14436 -0.00000 -0.00000 0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 -0.00000 0.00000 2.10447 A29 2.03434 -0.00000 -0.00000 0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 -0.00000 0.00000 -0.00000 1.92875 A32 1.92375 0.00000 -0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 -0.00000 0.00000 1.89491 A36 1.98368 0.00000 -0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 -0.00000 0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 -0.00000 0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 -0.00000 0.00000 2.04551 A41 2.15579 0.00000 -0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 -0.00000 0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 -0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 -0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 -0.00000 0.00000 -0.00000 2.07270 A47 2.20881 0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 -0.00000 0.00000 2.11215 A50 2.12185 0.00000 -0.00000 0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 -0.00000 0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 -0.00000 0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 -0.00000 0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 -0.00000 0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 -0.00000 0.00000 2.25076 A60 2.06930 0.00000 -0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 0.00000 2.08622 A62 2.12766 -0.00000 -0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 -0.00000 0.00000 2.12618 A64 2.08067 -0.00000 -0.00000 0.00000 -0.00000 2.08067 A65 2.07634 0.00000 -0.00000 0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 -0.00000 0.00000 -0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 -0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 0.00000 -0.00000 0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 0.00000 2.09081 A79 2.10281 0.00000 -0.00000 0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 -0.00000 0.00000 2.08956 A81 2.09392 0.00000 -0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 0.00000 2.09596 A84 3.14069 0.00000 -0.00000 0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00001 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00001 -3.12072 D3 -0.00480 -0.00000 -0.00000 -0.00000 -0.00001 -0.00481 D4 3.12487 -0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 0.00000 -0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 -0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 -0.00000 0.00000 -0.00000 3.00362 D9 0.01504 -0.00000 -0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 -0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 -0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 -0.00000 -0.00000 -0.00000 0.15702 D20 -0.00411 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D21 3.12129 -0.00000 -0.00000 0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D23 -3.12614 0.00000 -0.00000 0.00000 0.00000 -3.12614 D24 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91611 -0.00000 -0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 -0.00000 -0.00000 -0.00000 -0.00000 1.23793 D32 -2.99482 -0.00000 -0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98586 0.00000 -0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 -0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 -0.00000 -0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 -0.00000 -0.00000 -0.00000 1.18900 D37 -2.94014 0.00000 -0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 -0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 -0.00000 0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 -0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 -0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 -0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 -0.00000 0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 -0.00000 0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 -0.00000 0.00000 -0.00000 1.21289 D48 -3.04497 0.00000 -0.00000 0.00000 -0.00000 -3.04497 D49 0.08919 0.00000 -0.00000 0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 -0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 -0.00000 0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04854 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 0.00000 0.00000 -0.00000 0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 -0.00000 -0.00000 -0.00000 1.88658 D64 -1.23760 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23445 0.00000 0.00000 -0.00000 -0.00000 -2.23445 D66 0.92455 -0.00000 0.00000 -0.00000 -0.00000 0.92455 D67 -0.14731 -0.00000 0.00000 -0.00000 -0.00000 -0.14731 D68 3.01169 -0.00000 0.00000 -0.00000 -0.00000 3.01169 D69 -0.00364 -0.00000 -0.00000 0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 -0.00000 0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 -0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 0.00000 0.00000 -0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 -0.00000 0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 -0.00000 0.00000 -0.00000 -3.13572 D81 0.00114 -0.00000 -0.00000 0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 -0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 -0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00001 0.00368 D86 -3.12476 0.00000 -0.00000 0.00000 -0.00000 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D89 -2.95820 -0.00000 -0.00003 0.00000 -0.00003 -2.95822 D90 0.18625 -0.00000 -0.00003 0.00000 -0.00003 0.18623 D91 0.20056 -0.00000 -0.00003 0.00000 -0.00003 0.20053 D92 -2.93818 -0.00000 -0.00003 0.00000 -0.00003 -2.93820 D93 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 -0.00000 0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00000 0.00000 -0.00000 0.02616 D103 0.00902 0.00000 -0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 -0.00000 0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 -0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 -0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 -0.00000 0.00000 3.12314 D112 -0.01171 0.00000 0.00000 -0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 -0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.098299D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666352 2.622482 2 9 0 -3.555397 -0.966406 1.769296 3 9 0 -6.962339 -0.892106 -1.447329 4 8 0 -0.771059 0.250102 -1.225938 5 7 0 -2.107285 1.983595 0.748223 6 7 0 1.548476 -1.080829 0.259655 7 7 0 -1.831398 2.689220 -0.369670 8 7 0 -3.692631 3.487779 0.625277 9 7 0 8.589016 0.983234 -1.724630 10 6 0 -1.492579 -0.226755 -0.115884 11 6 0 -0.878227 -1.597558 0.293011 12 6 0 -1.353530 0.788752 1.046292 13 6 0 -2.971504 -0.419543 -0.464817 14 6 0 -0.803508 -2.546904 -0.904048 15 6 0 0.481440 -1.427272 0.908638 16 6 0 -3.932298 -0.775419 0.481627 17 6 0 -3.422678 -0.232980 -1.772410 18 6 0 2.645159 -0.978013 1.082926 19 6 0 -5.275447 -0.939929 0.183829 20 6 0 -4.760322 -0.388431 -2.123520 21 6 0 -3.225102 2.461883 1.316277 22 6 0 2.398284 -1.257589 2.404486 23 6 0 -5.667546 -0.739279 -1.133402 24 6 0 3.930253 -0.573914 0.500099 25 6 0 -2.810311 3.580031 -0.396365 26 6 0 5.129164 -0.655856 1.223951 27 6 0 3.962949 -0.088737 -0.816016 28 6 0 6.328588 -0.255217 0.657057 29 6 0 5.157634 0.313125 -1.393423 30 6 0 6.348405 0.233662 -0.657670 31 6 0 7.583533 0.646739 -1.246545 32 1 0 -1.543338 -2.020638 1.053520 33 1 0 -0.298602 1.051320 1.156141 34 1 0 -1.723736 0.385130 1.987496 35 1 0 -0.125569 -2.143524 -1.657496 36 1 0 -1.792203 -2.676841 -1.352161 37 1 0 -0.433345 -3.525591 -0.587627 38 1 0 -0.968634 1.203502 -1.299704 39 1 0 -2.689897 0.035167 -2.525502 40 1 0 -5.988764 -1.212162 0.953031 41 1 0 -5.102126 -0.241726 -3.142308 42 1 0 -3.647400 2.040626 2.217583 43 1 0 3.080204 -1.234551 3.243035 44 1 0 -2.879190 4.322343 -1.179256 45 1 0 5.130930 -1.048397 2.236112 46 1 0 3.033762 -0.031043 -1.373126 47 1 0 7.253811 -0.322628 1.220367 48 1 0 5.177844 0.690800 -2.410785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442748 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559715 4.266599 6.299651 0.000000 5 N 4.998822 3.441239 6.054887 2.947509 0.000000 6 N 2.562494 5.323686 8.682360 3.059184 4.795204 7 N 5.880292 4.572849 6.349315 2.794067 1.350446 8 N 7.090419 4.600801 5.845518 4.737629 2.188837 9 N 9.348665 12.786532 15.666475 9.401977 11.023909 10 C 3.819917 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121701 6.367328 2.394272 3.813458 12 C 3.595663 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952125 4.149415 6.400369 2.815655 4.995524 15 C 1.750865 4.153214 7.826036 2.989775 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318721 17 C 6.226161 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238440 9.935471 4.302286 5.609712 19 C 6.538955 2.339440 2.347033 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138550 4.572966 21 C 5.876639 3.473829 5.731815 4.168592 1.341998 22 C 1.713969 5.994546 10.128738 5.049540 5.792118 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602623 11.069882 5.075485 6.561577 25 C 7.021418 5.090710 6.192243 3.991888 2.086369 26 C 4.708572 8.707207 12.385314 6.452546 7.717462 27 C 4.964608 7.998730 10.972961 4.763788 6.602208 28 C 6.082430 9.971761 13.471555 7.362472 8.728376 29 C 6.284087 9.357185 12.179871 5.931393 7.756041 30 C 6.762601 10.267211 13.381585 7.142126 8.748570 31 C 8.187967 11.652181 14.628423 8.364027 9.983899 32 H 2.799622 2.381622 6.073994 3.308868 4.055259 33 H 3.260597 3.879935 7.413525 2.557238 2.075300 34 H 3.274415 2.286754 6.393146 3.354398 2.058640 35 H 4.394225 4.989212 6.953535 2.516415 5.171827 36 H 4.824111 3.972146 5.470342 3.102525 5.121577 37 H 3.893251 4.674583 7.092397 3.844132 5.910813 38 H 5.154299 4.562741 6.351210 0.976446 2.469631 39 H 6.420030 4.494167 4.502894 2.327446 3.853970 40 H 6.955487 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599297 4.761566 5.390488 42 H 5.764210 3.041655 5.746418 4.830854 2.129372 43 H 2.451573 6.802574 11.089160 6.083432 6.594740 44 H 7.967117 6.092789 6.628307 4.585797 3.127419 45 H 4.443003 8.699248 12.642757 6.964579 7.987399 46 H 4.885011 7.359807 10.033393 3.818032 5.915172 47 H 6.789381 10.842267 14.475490 8.408981 9.652549 48 H 7.107215 9.822877 12.280793 6.081737 8.045108 6 7 8 9 10 6 N 0.000000 7 N 5.102242 0.000000 8 N 6.962403 2.256502 0.000000 9 N 7.600458 10.645719 12.752790 0.000000 10 C 3.180956 2.946543 4.380332 10.280598 0.000000 11 C 2.481331 4.441188 5.821677 10.017986 1.556832 12 C 3.540588 2.417661 3.596303 10.323277 1.549594 13 C 4.625189 3.312598 4.120133 11.713263 1.531712 14 C 3.005895 5.362753 6.863182 10.067509 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527378 16 C 5.493763 4.140316 4.272345 12.835254 2.571047 17 C 5.436958 3.610970 4.434617 12.073204 2.543502 18 C 1.375158 5.966422 7.766615 6.859905 4.372917 19 C 6.825799 5.033742 4.722793 14.126716 3.861158 20 C 6.779371 4.596359 4.870405 13.425550 3.838605 21 C 6.037740 2.199207 1.322319 12.288487 3.504497 22 C 2.313810 6.415876 7.923594 7.771490 4.749073 23 C 7.357189 5.201338 4.986106 14.372409 4.327629 24 C 2.446966 6.678411 8.638367 5.392421 5.468735 25 C 6.415061 1.323831 1.353053 11.766576 4.038157 26 C 3.732533 7.885341 9.764845 4.832320 6.769547 27 C 2.823295 6.441330 8.571855 4.834790 5.502001 28 C 4.867138 8.735517 10.697469 3.509378 7.859319 29 C 4.207351 7.452549 9.616693 3.511855 6.793299 30 C 5.060503 8.545284 10.632856 2.592412 7.873153 31 C 6.455622 9.673757 11.778247 1.163095 9.187883 32 H 3.327578 4.928612 5.928365 10.927303 2.141985 33 H 2.959973 2.712984 4.211601 9.343084 2.162661 34 H 3.980180 3.297977 3.919007 10.976815 2.202735 35 H 2.758118 5.284294 7.046031 9.258785 2.814123 36 H 4.037987 5.455404 6.747179 11.013836 2.760630 37 H 3.259197 6.373848 7.828246 10.150137 3.496690 38 H 3.739734 1.953634 4.042726 9.569626 1.929140 39 H 5.192914 3.525426 4.780525 11.346987 2.703412 40 H 7.570205 5.852693 5.241096 14.983368 4.725388 41 H 7.517177 5.193806 5.485488 13.818745 4.710446 42 H 6.369779 3.226828 2.152147 12.899186 3.902479 43 H 3.357138 7.250618 8.661660 7.742304 5.762667 44 H 7.132247 2.102471 2.148145 11.956873 4.873165 45 H 4.091627 8.320691 10.051214 5.636786 7.076570 46 H 2.444198 5.663616 7.849847 5.658017 4.701779 47 H 5.835125 9.702601 11.605943 3.487271 8.848395 48 H 4.841718 7.568971 9.783971 3.491764 7.113580 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482002 17 C 3.549968 3.642855 1.395766 3.601160 4.884311 18 C 3.663611 4.371763 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874843 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799371 2.524884 3.396944 5.990151 5.387963 22 C 3.912727 4.484229 6.145718 4.781234 2.437343 23 C 5.070392 5.069189 2.796047 5.194129 6.515619 24 C 4.920591 5.483936 6.970592 5.317218 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132841 26 C 6.151601 6.644079 8.278201 6.580353 4.721848 27 C 5.190709 5.701151 6.951217 5.363715 4.109381 28 C 7.339794 7.762494 9.368955 7.652167 5.968764 29 C 6.551823 6.969483 8.214743 6.629817 5.495021 30 C 7.515408 7.907680 9.344762 7.677376 6.295498 31 C 8.888671 9.227587 10.637522 8.981042 7.706235 32 H 1.095328 2.815804 2.628404 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051481 35 H 2.160799 4.173320 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728332 39 H 3.727192 3.887349 2.128965 3.585341 4.897901 40 H 5.167373 5.049529 3.426718 5.667201 6.473931 41 H 5.610795 5.714737 3.426387 5.366729 6.999421 42 H 4.960714 2.863730 3.701964 6.235201 5.548601 43 H 4.950110 5.345787 7.143919 5.831277 3.498589 44 H 6.420019 4.446006 4.796293 7.181278 6.979341 45 H 6.339336 6.843903 8.563872 6.879220 4.850101 46 H 4.531406 5.076808 6.085983 4.612400 3.697331 47 H 8.283445 8.680541 10.363701 8.624437 6.868946 48 H 7.015917 7.390523 8.451718 6.966316 6.128703 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417147 4.103817 6.807885 4.130216 4.723705 22 C 6.633713 7.237395 1.373183 7.994897 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865155 7.703645 1.467805 9.218401 9.079861 25 C 4.582540 4.099701 7.261282 5.181077 4.747030 26 C 9.092604 9.071440 2.508776 10.460330 10.444090 27 C 8.030588 7.448690 2.476563 9.331248 8.825805 28 C 10.275562 10.049378 3.777757 11.633847 11.432991 29 C 9.344925 8.606023 3.756578 10.625774 9.969508 30 C 10.392742 9.845530 4.267535 11.713213 11.222278 31 C 11.731304 11.053829 5.696823 13.035216 12.418189 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576210 5.447885 5.721539 34 H 2.914149 4.171972 4.665152 4.198053 5.169110 35 H 4.575888 3.812390 4.067587 5.600033 4.977797 36 H 3.399734 2.967746 5.339086 4.184390 3.826427 37 H 4.577054 4.602294 4.331061 5.543171 5.560888 38 H 3.984040 2.882580 4.847208 5.034263 4.194022 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320365 4.597807 7.070780 3.958586 5.097459 43 H 7.550588 8.273168 2.218366 8.902947 9.538851 44 H 5.463950 4.625817 7.983086 5.940669 5.159620 45 H 9.235521 9.481422 2.741140 10.607371 10.829534 46 H 7.247083 6.471927 2.660819 8.502538 7.838276 47 H 11.219617 11.088380 4.657048 12.587207 12.470978 48 H 9.670085 8.673516 4.626602 10.893236 10.000720 21 22 23 24 25 21 C 0.000000 22 C 6.829432 0.000000 23 C 4.713162 8.822863 0.000000 24 C 7.815454 2.537919 9.737218 0.000000 25 C 2.086972 7.640471 5.231008 7.968320 0.000000 26 C 8.917544 3.035367 11.051381 1.402877 9.143492 27 C 7.919622 3.766434 9.657658 1.403077 7.714468 28 C 9.954406 4.416508 12.138669 2.424502 9.966860 29 C 9.068071 4.950280 10.879324 2.424609 8.669196 30 C 10.025640 5.215753 12.064659 2.800011 9.754411 31 C 11.255638 6.621428 13.323848 4.229328 10.833236 32 H 4.794827 4.236005 4.840827 5.688540 5.922405 33 H 3.252650 3.763326 6.105228 4.577662 3.887588 34 H 2.649063 4.456844 5.153439 5.924501 4.131686 35 H 6.297635 4.863581 5.741088 4.854749 6.446501 36 H 5.964918 5.804038 4.338235 6.371787 6.410814 37 H 6.875217 4.702627 5.954684 5.379269 7.495093 38 H 3.676755 5.578004 5.087418 5.513401 3.139377 39 H 4.575442 7.201777 3.376996 7.304220 4.136881 40 H 4.611766 8.511836 2.163332 9.949845 5.906653 41 H 5.541814 9.383766 2.145451 9.744812 5.234352 42 H 1.080808 6.889372 4.799788 8.197951 3.146937 43 H 7.558631 1.081069 9.793959 2.946646 8.433481 44 H 3.131877 8.475292 5.779018 8.553484 1.081059 45 H 9.109963 2.745808 11.316194 2.163446 9.561150 46 H 7.254030 4.022264 8.733375 2.146481 6.938812 47 H 10.842984 5.084529 13.140597 3.409980 10.914720 48 H 9.361476 5.891435 11.013597 3.410166 8.730187 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812779 6.127528 8.077197 7.505799 8.383892 33 H 5.690316 4.832178 6.773165 6.067596 6.938383 34 H 6.973442 6.357878 8.186576 7.667402 8.495840 35 H 6.174797 4.652549 7.111891 5.832417 6.968715 36 H 7.656765 6.333048 8.709102 7.565833 8.673110 37 H 6.516035 5.584938 7.613693 6.829649 7.754290 38 H 6.856325 5.120971 7.694558 6.191342 7.408903 39 H 8.699059 6.870084 9.567971 7.933638 9.231419 40 H 11.135134 10.169966 12.358013 11.492369 12.525593 41 H 11.131713 9.360055 12.045604 10.422530 11.726639 42 H 9.235064 8.464888 10.355022 9.672242 10.556908 43 H 2.934251 4.309063 4.265955 5.311098 5.296441 44 H 9.730961 8.148891 10.445538 8.983888 10.106327 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250129 3.316146 0.000000 34 H 9.856608 2.587001 1.779317 0.000000 35 H 8.208818 3.061826 4.260695 4.715315 0.000000 36 H 9.947952 2.505961 4.735146 4.531408 1.776324 37 H 9.061614 2.488038 4.899694 4.856964 1.774671 38 H 8.570436 4.032744 2.550152 3.470676 3.470065 39 H 10.370782 4.283729 4.506147 4.628509 3.475041 40 H 13.874469 4.519463 6.127198 4.670323 6.485318 41 H 12.857264 5.782255 6.574380 6.174249 5.530608 42 H 11.835412 4.719744 3.649635 2.548350 6.702734 43 H 6.631407 5.175814 4.582212 5.222795 5.926080 44 H 11.089777 6.855888 4.776306 5.183149 7.044045 45 H 4.584501 6.847600 5.920723 7.007371 6.632516 46 H 4.601720 5.549500 4.321268 5.839587 3.811144 47 H 2.670963 8.961077 7.676639 9.038017 8.127300 48 H 2.672964 8.032907 6.545563 8.189634 6.060282 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967124 4.812266 0.000000 39 H 3.088296 4.639654 2.414608 0.000000 40 H 5.007027 6.211945 6.009322 4.953640 0.000000 41 H 4.482187 6.253614 4.750750 2.505188 4.301126 42 H 6.199945 7.012997 4.499764 5.237894 4.202583 43 H 6.851013 5.680481 6.555431 8.257256 9.353652 44 H 7.085196 8.241496 3.659495 4.497564 6.696779 45 H 7.966009 6.713505 7.401197 9.220217 11.194673 46 H 5.503692 4.984949 4.189113 5.838890 9.392126 47 H 9.694874 8.521748 8.734324 10.631880 13.275109 48 H 7.813017 7.251710 6.267101 7.895845 11.816499 41 42 43 44 45 41 H 0.000000 42 H 6.004481 0.000000 43 H 10.426353 7.552416 0.000000 44 H 5.442953 4.163520 9.270928 0.000000 45 H 11.588509 9.305992 2.292166 10.230914 0.000000 46 H 8.328690 7.862757 4.770696 7.345240 4.296478 47 H 13.103765 11.198920 4.726710 11.402265 2.462743 48 H 10.348068 10.056279 6.330304 8.923035 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864514 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992613346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449129509 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3180 2890. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 419. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3000 302. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000229 -0.000000608 -0.000000506 2 9 0.000000200 -0.000000208 0.000000276 3 9 -0.000000266 0.000000896 0.000000778 4 8 -0.000000119 0.000000369 0.000000189 5 7 0.000000292 -0.000000027 0.000000850 6 7 -0.000000067 -0.000000149 -0.000000485 7 7 0.000000090 0.000000146 0.000000932 8 7 0.000000264 0.000000025 0.000001390 9 7 -0.000000117 -0.000000192 -0.000000985 10 6 -0.000000049 0.000000163 0.000000189 11 6 -0.000000025 -0.000000063 -0.000000282 12 6 0.000000212 -0.000000210 0.000000401 13 6 -0.000000086 0.000000331 0.000000366 14 6 -0.000000324 0.000000302 -0.000000543 15 6 0.000000022 -0.000000400 -0.000000459 16 6 0.000000028 0.000000162 0.000000381 17 6 -0.000000276 0.000000715 0.000000417 18 6 0.000000140 -0.000000438 -0.000000580 19 6 -0.000000065 0.000000339 0.000000497 20 6 -0.000000330 0.000000906 0.000000593 21 6 0.000000429 -0.000000090 0.000001149 22 6 0.000000270 -0.000000947 -0.000000693 23 6 -0.000000187 0.000000710 0.000000669 24 6 0.000000019 -0.000000420 -0.000000740 25 6 0.000000354 0.000000399 0.000001449 26 6 0.000000154 -0.000000731 -0.000000898 27 6 -0.000000055 -0.000000077 -0.000000589 28 6 0.000000114 -0.000000614 -0.000001105 29 6 -0.000000065 -0.000000043 -0.000000573 30 6 0.000000001 -0.000000286 -0.000000888 31 6 -0.000000381 -0.000000349 -0.000000778 32 1 0.000000003 -0.000000173 -0.000000289 33 1 0.000000265 -0.000000295 0.000000333 34 1 0.000000333 -0.000000404 0.000000367 35 1 -0.000000391 0.000000429 -0.000000531 36 1 -0.000000385 0.000000474 -0.000000433 37 1 -0.000000337 0.000000177 -0.000000856 38 1 -0.000000080 0.000000404 0.000000475 39 1 -0.000000350 0.000000854 0.000000409 40 1 0.000000066 0.000000192 0.000000561 41 1 -0.000000456 0.000001199 0.000000687 42 1 0.000000481 -0.000000321 0.000001087 43 1 0.000000392 -0.000001111 -0.000000759 44 1 0.000000157 0.000000513 0.000001569 45 1 0.000000257 -0.000001015 -0.000000993 46 1 -0.000000192 0.000000138 -0.000000424 47 1 0.000000135 -0.000000907 -0.000001115 48 1 -0.000000303 0.000000235 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001569 RMS 0.000000542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000033 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 28 DE= 1.41D-11 DEPred=-2.10D-11 R=-6.72D-01 Trust test=-6.72D-01 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00170 0.00301 0.00365 0.00514 0.00538 Eigenvalues --- 0.00838 0.01006 0.01273 0.01363 0.01511 Eigenvalues --- 0.01815 0.01834 0.01873 0.02043 0.02060 Eigenvalues --- 0.02103 0.02122 0.02131 0.02162 0.02169 Eigenvalues --- 0.02174 0.02183 0.02196 0.02203 0.02207 Eigenvalues --- 0.02223 0.02244 0.02250 0.02255 0.02264 Eigenvalues --- 0.02438 0.02485 0.02510 0.02822 0.03984 Eigenvalues --- 0.04598 0.04903 0.05082 0.05487 0.05649 Eigenvalues --- 0.05673 0.05701 0.05891 0.06525 0.06591 Eigenvalues --- 0.07474 0.07928 0.08320 0.09234 0.12398 Eigenvalues --- 0.14809 0.15003 0.15836 0.15910 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16005 0.16008 Eigenvalues --- 0.16066 0.16089 0.16238 0.16586 0.17046 Eigenvalues --- 0.17289 0.19302 0.20259 0.21915 0.22221 Eigenvalues --- 0.22630 0.22764 0.23404 0.23846 0.24065 Eigenvalues --- 0.24500 0.24606 0.24817 0.24974 0.25014 Eigenvalues --- 0.25139 0.25423 0.25868 0.26186 0.27532 Eigenvalues --- 0.27844 0.28900 0.29605 0.31237 0.31723 Eigenvalues --- 0.32864 0.33089 0.34233 0.34447 0.34463 Eigenvalues --- 0.34600 0.34623 0.34723 0.34857 0.35340 Eigenvalues --- 0.35351 0.35395 0.35460 0.35485 0.35546 Eigenvalues --- 0.35571 0.35903 0.35981 0.36022 0.36219 Eigenvalues --- 0.37004 0.41373 0.41599 0.42465 0.42674 Eigenvalues --- 0.42908 0.44682 0.45245 0.45356 0.46025 Eigenvalues --- 0.46476 0.46948 0.47114 0.47431 0.47668 Eigenvalues --- 0.48158 0.49201 0.49605 0.50293 0.52207 Eigenvalues --- 0.52755 0.53751 0.55002 0.56245 0.60660 Eigenvalues --- 0.65003 0.65187 1.26861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.40103511D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69594053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 -0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95711 A7 1.78977 0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00001 -0.00001 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00001 -0.00001 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00001 -0.00001 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23793 -0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94014 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08919 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23760 D65 -2.23445 0.00000 0.00000 0.00000 0.00000 -2.23445 D66 0.92455 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14731 0.00000 0.00000 0.00000 0.00000 -0.14731 D68 3.01169 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95822 0.00000 0.00000 0.00004 0.00004 -2.95818 D90 0.18623 0.00000 0.00000 0.00004 0.00004 0.18627 D91 0.20053 0.00000 0.00000 0.00004 0.00004 0.20058 D92 -2.93820 0.00000 0.00000 0.00004 0.00004 -2.93816 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02616 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12314 -0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01172 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.006435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666346 2.622487 2 9 0 -3.555396 -0.966394 1.769302 3 9 0 -6.962341 -0.892112 -1.447320 4 8 0 -0.771059 0.250094 -1.225942 5 7 0 -2.107281 1.983599 0.748211 6 7 0 1.548474 -1.080828 0.259659 7 7 0 -1.831393 2.689218 -0.369686 8 7 0 -3.692630 3.487779 0.625253 9 7 0 8.589013 0.983248 -1.724623 10 6 0 -1.492578 -0.226757 -0.115885 11 6 0 -0.878227 -1.597558 0.293017 12 6 0 -1.353527 0.788756 1.046285 13 6 0 -2.971504 -0.419546 -0.464815 14 6 0 -0.803509 -2.546910 -0.904037 15 6 0 0.481440 -1.427270 0.908643 16 6 0 -3.932298 -0.775415 0.481632 17 6 0 -3.422680 -0.232991 -1.772409 18 6 0 2.645159 -0.978013 1.082928 19 6 0 -5.275447 -0.939926 0.183836 20 6 0 -4.760324 -0.388443 -2.123516 21 6 0 -3.225101 2.461888 1.316259 22 6 0 2.398286 -1.257589 2.404488 23 6 0 -5.667547 -0.739284 -1.133396 24 6 0 3.930253 -0.573914 0.500100 25 6 0 -2.810307 3.580028 -0.396387 26 6 0 5.129171 -0.655905 1.223935 27 6 0 3.962940 -0.088686 -0.815996 28 6 0 6.328594 -0.255263 0.657042 29 6 0 5.157625 0.313180 -1.393402 30 6 0 6.348402 0.233669 -0.657665 31 6 0 7.583530 0.646750 -1.246539 32 1 0 -1.543339 -2.020634 1.053528 33 1 0 -0.298599 1.051324 1.156131 34 1 0 -1.723732 0.385140 1.987492 35 1 0 -0.125571 -2.143533 -1.657488 36 1 0 -1.792205 -2.676849 -1.352150 37 1 0 -0.433347 -3.525596 -0.587612 38 1 0 -0.968632 1.203493 -1.299712 39 1 0 -2.689899 0.035151 -2.525504 40 1 0 -5.988763 -1.212154 0.953042 41 1 0 -5.102129 -0.241744 -3.142305 42 1 0 -3.647401 2.040634 2.217566 43 1 0 3.080208 -1.234548 3.243036 44 1 0 -2.879184 4.322336 -1.179282 45 1 0 5.130942 -1.048490 2.236078 46 1 0 3.033748 -0.030956 -1.373093 47 1 0 7.253823 -0.322712 1.220337 48 1 0 5.177829 0.690895 -2.410748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752930 4.686091 0.000000 4 O 4.559717 4.266599 6.299652 0.000000 5 N 4.998825 3.441238 6.054888 2.947509 0.000000 6 N 2.562494 5.323684 8.682359 3.059183 4.795200 7 N 5.880294 4.572849 6.349318 2.794067 1.350446 8 N 7.090423 4.600797 5.845512 4.737626 2.188837 9 N 9.348662 12.786527 15.666475 9.401975 11.023897 10 C 3.819918 2.890711 5.668661 1.407198 2.451569 11 C 2.841853 3.121701 6.367328 2.394273 3.813458 12 C 3.595665 2.907151 6.364132 2.406750 1.443829 13 C 4.992140 2.373026 4.137077 2.422745 2.827263 14 C 3.952124 4.149416 6.400368 2.815654 4.995524 15 C 1.750866 4.153213 7.826035 2.989775 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318721 17 C 6.226162 3.619283 3.615152 2.750107 3.605144 18 C 2.538276 6.238439 9.935471 4.302287 5.609712 19 C 6.538955 2.339440 2.347033 4.867560 4.347734 20 C 7.382439 4.115813 2.357923 4.138551 4.572967 21 C 5.876643 3.473824 5.731810 4.168590 1.341998 22 C 1.713969 5.994546 10.128738 5.049543 5.792123 23 C 7.491777 3.597001 1.341043 4.996301 4.861072 24 C 3.977936 7.602621 11.069882 5.075485 6.561574 25 C 7.021421 5.090709 6.192244 3.991886 2.086369 26 C 4.708572 8.707211 12.385316 6.452553 7.717482 27 C 4.964606 7.998719 10.972959 4.763777 6.602173 28 C 6.082429 9.971764 13.471557 7.362478 8.728391 29 C 6.284085 9.357176 12.179869 5.931384 7.756008 30 C 6.762599 10.267207 13.381585 7.142124 8.748561 31 C 8.187965 11.652176 14.628423 8.364025 9.983888 32 H 2.799622 2.381623 6.073993 3.308868 4.055260 33 H 3.260602 3.879934 7.413526 2.557238 2.075300 34 H 3.274417 2.286753 6.393147 3.354398 2.058640 35 H 4.394225 4.989213 6.953535 2.516413 5.171826 36 H 4.824111 3.972148 5.470342 3.102525 5.121577 37 H 3.893249 4.674586 7.092397 3.844131 5.910812 38 H 5.154301 4.562741 6.351212 0.976446 2.469631 39 H 6.420031 4.494167 4.502894 2.327446 3.853971 40 H 6.955485 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599296 4.761566 5.390489 42 H 5.764214 3.041648 5.746409 4.830852 2.129372 43 H 2.451574 6.802575 11.089160 6.083435 6.594745 44 H 7.967120 6.092789 6.628309 4.585796 3.127419 45 H 4.443004 8.699257 12.642759 6.964590 7.987439 46 H 4.885009 7.359790 10.033388 3.818010 5.915111 47 H 6.789381 10.842273 14.475494 8.408990 9.652577 48 H 7.107212 9.822863 12.280790 6.081721 8.045056 6 7 8 9 10 6 N 0.000000 7 N 5.102238 0.000000 8 N 6.962399 2.256502 0.000000 9 N 7.600458 10.645705 12.752777 0.000000 10 C 3.180955 2.946544 4.380329 10.280595 0.000000 11 C 2.481331 4.441188 5.821674 10.017987 1.556832 12 C 3.540585 2.417661 3.596302 10.323268 1.549594 13 C 4.625188 3.312599 4.120128 11.713262 1.531712 14 C 3.005896 5.362753 6.863178 10.067514 2.545410 15 C 1.296058 4.891707 6.454523 8.858748 2.527377 16 C 5.493761 4.140317 4.272340 12.835251 2.571047 17 C 5.436957 3.610973 4.434611 12.073205 2.543502 18 C 1.375158 5.966422 7.766616 6.859904 4.372917 19 C 6.825797 5.033744 4.722788 14.126714 3.861158 20 C 6.779370 4.596363 4.870399 13.425552 3.838605 21 C 6.037736 2.199207 1.322319 12.288474 3.504494 22 C 2.313810 6.415880 7.923601 7.771487 4.749076 23 C 7.357188 5.201341 4.986100 14.372409 4.327629 24 C 2.446966 6.678407 8.638365 5.392420 5.468734 25 C 6.415057 1.323830 1.353053 11.766561 4.038156 26 C 3.732529 7.885362 9.764871 4.832320 6.769553 27 C 2.823300 6.441292 8.571817 4.834790 5.501991 28 C 4.867136 8.735532 10.697490 3.509377 7.859323 29 C 4.207355 7.452512 9.616655 3.511854 6.793290 30 C 5.060503 8.545274 10.632847 2.592412 7.873150 31 C 6.455622 9.673744 11.778236 1.163095 9.187880 32 H 3.327578 4.928613 5.928363 10.927304 2.141985 33 H 2.959969 2.712982 4.211602 9.343073 2.162661 34 H 3.980177 3.297977 3.919007 10.976804 2.202735 35 H 2.758119 5.284293 7.046026 9.258792 2.814122 36 H 4.037988 5.455405 6.747174 11.013842 2.760630 37 H 3.259198 6.373848 7.828243 10.150145 3.496690 38 H 3.739731 1.953634 4.042724 9.569620 1.929140 39 H 5.192913 3.525429 4.780520 11.346988 2.703412 40 H 7.570203 5.852694 5.241091 14.983365 4.725388 41 H 7.517176 5.193810 5.485482 13.818747 4.710446 42 H 6.369776 3.226828 2.152147 12.899175 3.902475 43 H 3.357138 7.250622 8.661667 7.742298 5.762670 44 H 7.132243 2.102471 2.148144 11.956857 4.873164 45 H 4.091620 8.320732 10.051264 5.636787 7.076581 46 H 2.444207 5.663547 7.849779 5.658016 4.701759 47 H 5.835122 9.702631 11.605981 3.487270 8.848403 48 H 4.841724 7.568911 9.783910 3.491764 7.113565 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853257 4.482001 17 C 3.549967 3.642855 1.395767 3.601159 4.884311 18 C 3.663611 4.371762 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874843 5.822765 20 C 4.729933 4.799969 2.439699 4.669314 6.144041 21 C 4.799369 2.524884 3.396939 5.990148 5.387962 22 C 3.912727 4.484233 6.145719 4.781232 2.437344 23 C 5.070391 5.069189 2.796047 5.194129 6.515618 24 C 4.920591 5.483933 6.970591 5.317219 3.576232 25 C 5.569166 3.463338 4.003406 6.467172 6.132840 26 C 6.151598 6.644094 8.278205 6.580339 4.721845 27 C 5.190713 5.701125 6.951210 5.363735 4.109383 28 C 7.339792 7.762504 9.368958 7.652157 5.968762 29 C 6.551827 6.969458 8.214737 6.629835 5.495024 30 C 7.515409 7.907673 9.344760 7.677380 6.295498 31 C 8.888672 9.227579 10.637520 8.981047 7.706235 32 H 1.095328 2.815805 2.628404 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176903 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051480 35 H 2.160799 4.173319 3.534677 1.090872 2.732494 36 H 2.169515 4.237375 2.696948 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774831 3.728332 39 H 3.727191 3.887349 2.128965 3.585340 4.897900 40 H 5.167373 5.049529 3.426718 5.667202 6.473930 41 H 5.610794 5.714738 3.426387 5.366727 6.999421 42 H 4.960711 2.863730 3.701957 6.235198 5.548600 43 H 4.950111 5.345791 7.143921 5.831275 3.498589 44 H 6.420019 4.446005 4.796293 7.181276 6.979340 45 H 6.339328 6.843933 8.563879 6.879193 4.850095 46 H 4.531415 5.076761 6.085970 4.612438 3.697336 47 H 8.283441 8.680561 10.363707 8.624420 6.868943 48 H 7.015923 7.390485 8.451708 6.966345 6.128707 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607990 6.747345 0.000000 19 C 1.385567 2.785570 7.971563 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417142 4.103812 6.807885 4.130210 4.723701 22 C 6.633714 7.237397 1.373183 7.994898 8.514924 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865154 7.703645 1.467805 9.218400 9.079862 25 C 4.582540 4.099701 7.261282 5.181077 4.747031 26 C 9.092608 9.071443 2.508775 10.460332 10.444093 27 C 8.030580 7.448686 2.476563 9.331242 8.825803 28 C 10.275565 10.049381 3.777756 11.633850 11.432993 29 C 9.344918 8.606020 3.756577 10.625768 9.969506 30 C 10.392740 9.845531 4.267535 11.713212 11.222279 31 C 11.731301 11.053829 5.696822 13.035214 12.418190 32 H 2.754045 3.835820 4.316415 3.981574 4.806938 33 H 4.122584 4.470536 3.576210 5.447885 5.721539 34 H 2.914149 4.171973 4.665151 4.198053 5.169111 35 H 4.575888 3.812389 4.067587 5.600033 4.977797 36 H 3.399735 2.967745 5.339086 4.184392 3.826427 37 H 4.577055 4.602293 4.331060 5.543172 5.560887 38 H 3.984041 2.882582 4.847208 5.034265 4.194024 39 H 3.353123 1.084445 6.519979 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413615 41 H 3.845286 2.167312 8.855233 3.403045 1.084565 42 H 3.320357 4.597800 7.070781 3.958577 5.097451 43 H 7.550589 8.273170 2.218365 8.902948 9.538853 44 H 5.463950 4.625817 7.983086 5.940670 5.159622 45 H 9.235527 9.481426 2.741138 10.607375 10.829536 46 H 7.247070 6.471919 2.660819 8.502528 7.838271 47 H 11.219622 11.088385 4.657047 12.587212 12.470982 48 H 9.670074 8.673511 4.626602 10.893228 10.000717 21 22 23 24 25 21 C 0.000000 22 C 6.829438 0.000000 23 C 4.713157 8.822863 0.000000 24 C 7.815452 2.537918 9.737218 0.000000 25 C 2.086972 7.640476 5.231009 7.968317 0.000000 26 C 8.917567 3.035369 11.051383 1.402877 9.143515 27 C 7.919588 3.766430 9.657655 1.403077 7.714429 28 C 9.954424 4.416508 12.138671 2.424502 9.966879 29 C 9.068037 4.950276 10.879321 2.424609 8.669156 30 C 10.025632 5.215751 12.064659 2.800011 9.754401 31 C 11.255628 6.621425 13.323848 4.229327 10.833223 32 H 4.794826 4.236005 4.840825 5.688540 5.922405 33 H 3.252652 3.763331 6.105228 4.577659 3.887587 34 H 2.649064 4.456846 5.153439 5.924497 4.131686 35 H 6.297631 4.863579 5.741088 4.854750 6.446498 36 H 5.964915 5.804036 4.338236 6.371788 6.410813 37 H 6.875214 4.702623 5.954684 5.379270 7.495092 38 H 3.676753 5.578007 5.087420 5.513399 3.139376 39 H 4.575438 7.201779 3.376996 7.304221 4.136881 40 H 4.611761 8.511836 2.163332 9.949843 5.906653 41 H 5.541810 9.383767 2.145451 9.744812 5.234353 42 H 1.080808 6.889379 4.799779 8.197950 3.146937 43 H 7.558638 1.081069 9.793960 2.946644 8.433487 44 H 3.131877 8.475297 5.779019 8.553480 1.081059 45 H 9.110009 2.745813 11.316197 2.163445 9.561197 46 H 7.253969 4.022259 8.733368 2.146481 6.938741 47 H 10.843018 5.084530 13.140601 3.409980 10.914755 48 H 9.361422 5.891430 11.013592 3.410165 8.730123 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719530 2.451961 2.453131 1.429318 32 H 6.812776 6.127532 8.077194 7.505803 8.383892 33 H 5.690335 4.832145 6.773178 6.067566 6.938374 34 H 6.973455 6.357853 8.186585 7.667379 8.495832 35 H 6.174783 4.652572 7.111881 5.832439 6.968721 36 H 7.656753 6.333067 8.709093 7.565851 8.673114 37 H 6.516014 5.584966 7.613677 6.829675 7.754296 38 H 6.856337 5.120948 7.694567 6.191321 7.408898 39 H 8.699063 6.870081 9.567975 7.933636 9.231420 40 H 11.135136 10.169959 12.358015 11.492363 12.525591 41 H 11.131715 9.360054 12.045607 10.422531 11.726641 42 H 9.235087 8.464856 10.355040 9.672211 10.556901 43 H 2.934254 4.309055 4.265956 5.311090 5.296435 44 H 9.730986 8.148850 10.445557 8.983846 10.106316 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782893 0.000000 33 H 8.250119 3.316148 0.000000 34 H 9.856598 2.587002 1.779317 0.000000 35 H 8.208824 3.061827 4.260693 4.715314 0.000000 36 H 9.947958 2.505960 4.735146 4.531409 1.776324 37 H 9.061621 2.488038 4.899693 4.856965 1.774671 38 H 8.570430 4.032745 2.550151 3.470676 3.470064 39 H 10.370783 4.283728 4.506147 4.628509 3.475039 40 H 13.874467 4.519462 6.127197 4.670323 6.485319 41 H 12.857266 5.782254 6.574381 6.174250 5.530607 42 H 11.835402 4.719742 3.649637 2.548351 6.702730 43 H 6.631401 5.175815 4.582217 5.222798 5.926079 44 H 11.089763 6.855888 4.776306 5.183149 7.044042 45 H 4.584501 6.847591 5.920761 7.007399 6.632489 46 H 4.601719 5.549508 4.321208 5.839545 3.811189 47 H 2.670963 8.961072 7.676664 9.038035 8.127283 48 H 2.672963 8.032913 6.545517 8.189600 6.060316 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967124 4.812266 0.000000 39 H 3.088294 4.639652 2.414611 0.000000 40 H 5.007029 6.211947 6.009323 4.953640 0.000000 41 H 4.482186 6.253612 4.750753 2.505188 4.301126 42 H 6.199941 7.012994 4.499762 5.237889 4.202574 43 H 6.851012 5.680478 6.555434 8.257258 9.353652 44 H 7.085195 8.241494 3.659493 4.497565 6.696780 45 H 7.965983 6.713463 7.401219 9.220222 11.194677 46 H 5.503727 4.985001 4.189068 5.838883 9.392116 47 H 9.694857 8.521721 8.734341 10.631886 13.275113 48 H 7.813046 7.251752 6.267067 7.895841 11.816490 41 42 43 44 45 41 H 0.000000 42 H 6.004474 0.000000 43 H 10.426355 7.552425 0.000000 44 H 5.442956 4.163520 9.270933 0.000000 45 H 11.588510 9.306037 2.292181 10.230961 0.000000 46 H 8.328687 7.862701 4.770686 7.345167 4.296477 47 H 13.103768 11.198953 4.726713 11.402301 2.462744 48 H 10.348068 10.056230 6.330294 8.922966 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4996062801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4452578587 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2772 2523. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2258 83. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000325 -0.000000980 -0.000000554 2 9 0.000000186 -0.000000209 0.000000269 3 9 -0.000000265 0.000000898 0.000000786 4 8 -0.000000166 0.000000377 0.000000217 5 7 0.000000195 -0.000000077 0.000000824 6 7 -0.000000048 -0.000000255 -0.000000518 7 7 0.000000261 0.000000325 0.000001059 8 7 0.000000503 0.000000195 0.000001611 9 7 -0.000000196 -0.000000223 -0.000000945 10 6 -0.000000027 0.000000099 0.000000146 11 6 -0.000000140 0.000000082 -0.000000268 12 6 0.000000252 -0.000000188 0.000000434 13 6 -0.000000100 0.000000343 0.000000292 14 6 -0.000000282 0.000000257 -0.000000553 15 6 0.000000087 -0.000000157 -0.000000436 16 6 0.000000041 0.000000164 0.000000347 17 6 -0.000000236 0.000000708 0.000000505 18 6 0.000000047 -0.000000609 -0.000000665 19 6 0.000000007 0.000000333 0.000000574 20 6 -0.000000292 0.000000915 0.000000596 21 6 0.000000335 -0.000000145 0.000001092 22 6 0.000000226 -0.000000665 -0.000000598 23 6 -0.000000249 0.000000711 0.000000599 24 6 0.000000062 -0.000000462 -0.000000641 25 6 0.000000061 0.000000175 0.000001224 26 6 0.000000178 -0.000000723 -0.000000877 27 6 -0.000000182 -0.000000096 -0.000000622 28 6 0.000000055 -0.000000682 -0.000000868 29 6 -0.000000191 -0.000000040 -0.000000698 30 6 -0.000000060 -0.000000335 -0.000000806 31 6 0.000000030 -0.000000204 -0.000000980 32 1 0.000000026 -0.000000164 -0.000000303 33 1 0.000000261 -0.000000307 0.000000342 34 1 0.000000321 -0.000000406 0.000000359 35 1 -0.000000394 0.000000431 -0.000000522 36 1 -0.000000383 0.000000483 -0.000000425 37 1 -0.000000343 0.000000170 -0.000000844 38 1 -0.000000104 0.000000397 0.000000459 39 1 -0.000000350 0.000000863 0.000000415 40 1 0.000000042 0.000000186 0.000000554 41 1 -0.000000469 0.000001203 0.000000681 42 1 0.000000494 -0.000000320 0.000001051 43 1 0.000000374 -0.000001080 -0.000000738 44 1 0.000000185 0.000000520 0.000001569 45 1 0.000000242 -0.000000953 -0.000001006 46 1 -0.000000202 0.000000088 -0.000000437 47 1 0.000000162 -0.000000861 -0.000001117 48 1 -0.000000281 0.000000219 -0.000000580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001611 RMS 0.000000542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000041 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 29 DE= -2.27D-12 DEPred=-1.01D-11 R= 2.26D-01 Trust test= 2.26D-01 RLast= 9.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00137 0.00322 0.00367 0.00525 0.00540 Eigenvalues --- 0.00843 0.01006 0.01307 0.01364 0.01511 Eigenvalues --- 0.01816 0.01846 0.01867 0.02039 0.02060 Eigenvalues --- 0.02095 0.02123 0.02130 0.02162 0.02169 Eigenvalues --- 0.02175 0.02186 0.02196 0.02206 0.02206 Eigenvalues --- 0.02223 0.02244 0.02248 0.02255 0.02265 Eigenvalues --- 0.02440 0.02488 0.02510 0.02822 0.03985 Eigenvalues --- 0.04602 0.04902 0.05081 0.05487 0.05648 Eigenvalues --- 0.05674 0.05701 0.05899 0.06528 0.06602 Eigenvalues --- 0.07472 0.07932 0.08328 0.09237 0.12413 Eigenvalues --- 0.14807 0.15033 0.15846 0.15921 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16006 0.16008 Eigenvalues --- 0.16065 0.16088 0.16219 0.16601 0.17015 Eigenvalues --- 0.17288 0.19302 0.20287 0.21937 0.22254 Eigenvalues --- 0.22653 0.22797 0.23415 0.23854 0.24077 Eigenvalues --- 0.24497 0.24603 0.24814 0.24981 0.25016 Eigenvalues --- 0.25142 0.25418 0.25868 0.26185 0.27533 Eigenvalues --- 0.27856 0.28903 0.29601 0.31318 0.31746 Eigenvalues --- 0.32851 0.33118 0.34235 0.34447 0.34463 Eigenvalues --- 0.34601 0.34630 0.34718 0.34860 0.35340 Eigenvalues --- 0.35351 0.35394 0.35458 0.35473 0.35543 Eigenvalues --- 0.35566 0.35902 0.35973 0.36025 0.36230 Eigenvalues --- 0.37011 0.41296 0.41580 0.42429 0.42750 Eigenvalues --- 0.42921 0.44696 0.45254 0.45364 0.46017 Eigenvalues --- 0.46477 0.46962 0.47085 0.47429 0.47649 Eigenvalues --- 0.48149 0.49210 0.49612 0.50376 0.52213 Eigenvalues --- 0.52762 0.53762 0.54984 0.56245 0.60664 Eigenvalues --- 0.65017 0.65204 1.26722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-4.74260392D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41327 0.58673 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 -0.00000 0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 -0.00000 0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 0.00000 1.84522 R7 2.55197 0.00000 -0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 -0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 -0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 -0.00000 0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 -0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 0.00000 2.83880 R21 2.06987 -0.00000 -0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 0.00000 2.63583 R25 2.63762 -0.00000 -0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 -0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 -0.00000 0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 -0.00000 0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 -0.00000 0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 -0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 -0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 -0.00000 0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 0.00000 0.00000 -0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 -0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 -0.00000 0.00000 2.70102 A1 1.56037 -0.00000 -0.00000 0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 -0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95711 -0.00000 0.00000 -0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 0.00000 1.78977 A8 1.78944 0.00000 0.00000 -0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 0.00000 1.90026 A11 1.93694 -0.00000 -0.00000 0.00000 -0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 -0.00000 0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 -0.00000 -0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 -0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 -0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 -0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 -0.00000 0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 -0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 -0.00000 0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 -0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 -0.00000 0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 -0.00000 0.00000 1.89491 A36 1.98368 0.00000 -0.00000 0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 -0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 0.00000 0.00000 -0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 -0.00000 0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 -0.00000 0.00000 2.13190 A43 2.05467 -0.00000 -0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 -0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 -0.00000 0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 -0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 -0.00000 0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 -0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 -0.00000 0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 -0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 -0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 -0.00000 0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 0.00000 2.08622 A62 2.12766 -0.00000 -0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 -0.00000 0.00000 -0.00000 2.08067 A65 2.07634 0.00000 -0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 -0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 -0.00000 -0.00000 0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 -0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 0.00000 2.09853 A71 2.07661 -0.00000 -0.00000 0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 0.00000 2.10711 A73 2.07157 -0.00000 -0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 -0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 -0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 -0.00000 0.00000 0.00000 2.08956 A81 2.09392 -0.00000 -0.00000 0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 0.00000 2.09596 A84 3.14069 -0.00000 -0.00000 0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 -0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D3 -0.00480 -0.00000 -0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 -0.00000 0.00000 3.12487 D5 -2.84284 0.00000 -0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 -0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 -0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 -0.00000 0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 0.00000 -0.02250 D17 3.12512 0.00000 0.00000 -0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 -0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 -0.00000 -0.00000 -0.00000 0.15702 D20 -0.00411 -0.00000 -0.00000 0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 -0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 D23 -3.12614 0.00000 -0.00000 0.00000 -0.00000 -3.12614 D24 -0.00321 0.00000 0.00000 -0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 -0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 -0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 -0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 0.00000 -0.00000 -0.00000 -0.00000 1.23793 D32 -2.99482 -0.00000 -0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 0.00000 -0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 -0.00000 0.00000 -0.00000 -0.83182 D35 1.21861 -0.00000 -0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 -0.00000 -0.00000 -0.00000 1.18900 D37 -2.94014 -0.00000 -0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 -0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 -0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 -0.00000 0.00000 -0.00000 -0.83688 D41 -2.94568 0.00000 -0.00000 0.00000 -0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 -0.00000 0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 -0.00000 0.00000 -0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 0.00000 -0.00000 0.00000 -0.00000 -2.96150 D47 1.21289 0.00000 -0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 -0.00000 0.00000 -0.00000 -3.04497 D49 0.08919 -0.00000 -0.00000 0.00000 -0.00000 0.08919 D50 1.16894 -0.00000 -0.00000 0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 -0.00000 0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 -0.00000 0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 -0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 -0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 -0.00000 0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 -0.00000 -0.00000 -0.00000 1.88658 D64 -1.23760 -0.00000 -0.00000 0.00000 -0.00000 -1.23760 D65 -2.23445 -0.00000 -0.00000 0.00000 -0.00000 -2.23445 D66 0.92455 -0.00000 -0.00000 0.00000 -0.00000 0.92455 D67 -0.14731 -0.00000 -0.00000 0.00000 -0.00000 -0.14731 D68 3.01169 -0.00000 -0.00000 0.00000 -0.00000 3.01169 D69 -0.00364 -0.00000 -0.00000 0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 -0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 0.00000 0.01663 D75 0.00258 0.00000 -0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 -0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 -0.00000 0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 -0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 -0.00000 0.00000 -0.00000 -3.13572 D81 0.00114 -0.00000 -0.00000 0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 -0.00000 0.00000 -0.00000 -3.12476 D87 3.12871 0.00000 0.00000 -0.00000 0.00000 3.12871 D88 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D89 -2.95818 -0.00000 -0.00003 -0.00000 -0.00003 -2.95821 D90 0.18627 -0.00000 -0.00003 -0.00000 -0.00003 0.18624 D91 0.20058 -0.00000 -0.00003 0.00000 -0.00003 0.20055 D92 -2.93816 -0.00000 -0.00003 0.00000 -0.00003 -2.93819 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 -0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00000 -0.00000 -0.00000 0.02616 D103 0.00902 0.00000 -0.00000 0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 -0.00000 -0.00000 -0.00000 -3.11828 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D108 3.13730 -0.00000 0.00000 -0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 -0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 -0.00000 0.00000 3.12314 D112 -0.01172 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D116 0.00011 0.00000 -0.00000 0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 -0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 -0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.424243D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666350 2.622484 2 9 0 -3.555397 -0.966400 1.769299 3 9 0 -6.962340 -0.892108 -1.447325 4 8 0 -0.771059 0.250098 -1.225940 5 7 0 -2.107283 1.983596 0.748218 6 7 0 1.548475 -1.080829 0.259657 7 7 0 -1.831396 2.689219 -0.369677 8 7 0 -3.692630 3.487779 0.625268 9 7 0 8.589014 0.983241 -1.724627 10 6 0 -1.492578 -0.226756 -0.115884 11 6 0 -0.878227 -1.597558 0.293013 12 6 0 -1.353529 0.788753 1.046289 13 6 0 -2.971504 -0.419544 -0.464816 14 6 0 -0.803509 -2.546907 -0.904043 15 6 0 0.481440 -1.427271 0.908640 16 6 0 -3.932298 -0.775417 0.481629 17 6 0 -3.422679 -0.232985 -1.772409 18 6 0 2.645159 -0.978013 1.082927 19 6 0 -5.275447 -0.939927 0.183832 20 6 0 -4.760323 -0.388436 -2.123518 21 6 0 -3.225100 2.461885 1.316270 22 6 0 2.398285 -1.257589 2.404487 23 6 0 -5.667546 -0.739280 -1.133400 24 6 0 3.930253 -0.573914 0.500100 25 6 0 -2.810309 3.580030 -0.396374 26 6 0 5.129167 -0.655876 1.223944 27 6 0 3.962945 -0.088716 -0.816008 28 6 0 6.328590 -0.255236 0.657051 29 6 0 5.157630 0.313148 -1.393414 30 6 0 6.348403 0.233666 -0.657668 31 6 0 7.583531 0.646744 -1.246543 32 1 0 -1.543338 -2.020637 1.053524 33 1 0 -0.298600 1.051321 1.156137 34 1 0 -1.723734 0.385134 1.987494 35 1 0 -0.125570 -2.143528 -1.657493 36 1 0 -1.792204 -2.676845 -1.352156 37 1 0 -0.433346 -3.525594 -0.587621 38 1 0 -0.968633 1.203498 -1.299708 39 1 0 -2.689898 0.035160 -2.525503 40 1 0 -5.988764 -1.212158 0.953036 41 1 0 -5.102127 -0.241733 -3.142307 42 1 0 -3.647399 2.040629 2.217577 43 1 0 3.080205 -1.234549 3.243036 44 1 0 -2.879187 4.322340 -1.179267 45 1 0 5.130935 -1.048435 2.236098 46 1 0 3.033756 -0.031007 -1.373113 47 1 0 7.253815 -0.322662 1.220355 48 1 0 5.177837 0.690840 -2.410769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559716 4.266599 6.299651 0.000000 5 N 4.998823 3.441238 6.054887 2.947509 0.000000 6 N 2.562494 5.323685 8.682360 3.059183 4.795202 7 N 5.880293 4.572849 6.349316 2.794067 1.350446 8 N 7.090420 4.600799 5.845516 4.737628 2.188837 9 N 9.348663 12.786529 15.666475 9.401976 11.023903 10 C 3.819917 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121701 6.367328 2.394272 3.813458 12 C 3.595663 2.907151 6.364131 2.406750 1.443829 13 C 4.992140 2.373026 4.137077 2.422745 2.827263 14 C 3.952125 4.149415 6.400368 2.815655 4.995524 15 C 1.750866 4.153214 7.826035 2.989775 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318721 17 C 6.226161 3.619283 3.615152 2.750107 3.605144 18 C 2.538276 6.238439 9.935471 4.302286 5.609711 19 C 6.538955 2.339440 2.347033 4.867559 4.347733 20 C 7.382439 4.115813 2.357923 4.138550 4.572967 21 C 5.876640 3.473827 5.731814 4.168591 1.341998 22 C 1.713969 5.994546 10.128738 5.049541 5.792120 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602622 11.069882 5.075484 6.561575 25 C 7.021419 5.090710 6.192243 3.991887 2.086369 26 C 4.708572 8.707209 12.385315 6.452549 7.717470 27 C 4.964608 7.998725 10.972960 4.763783 6.602193 28 C 6.082430 9.971762 13.471556 7.362474 8.728381 29 C 6.284086 9.357181 12.179869 5.931389 7.756027 30 C 6.762600 10.267209 13.381584 7.142124 8.748566 31 C 8.187966 11.652178 14.628423 8.364026 9.983893 32 H 2.799622 2.381623 6.073994 3.308868 4.055259 33 H 3.260599 3.879935 7.413525 2.557238 2.075300 34 H 3.274416 2.286754 6.393146 3.354398 2.058640 35 H 4.394225 4.989213 6.953535 2.516415 5.171827 36 H 4.824111 3.972147 5.470342 3.102525 5.121577 37 H 3.893250 4.674584 7.092397 3.844132 5.910813 38 H 5.154300 4.562741 6.351211 0.976446 2.469631 39 H 6.420030 4.494167 4.502894 2.327446 3.853971 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599296 4.761566 5.390488 42 H 5.764211 3.041652 5.746415 4.830853 2.129372 43 H 2.451574 6.802574 11.089160 6.083433 6.594741 44 H 7.967118 6.092788 6.628307 4.585797 3.127419 45 H 4.443004 8.699252 12.642758 6.964583 7.987415 46 H 4.885010 7.359799 10.033391 3.818022 5.915146 47 H 6.789381 10.842269 14.475491 8.408984 9.652560 48 H 7.107213 9.822871 12.280792 6.081730 8.045085 6 7 8 9 10 6 N 0.000000 7 N 5.102240 0.000000 8 N 6.962401 2.256502 0.000000 9 N 7.600458 10.645713 12.752783 0.000000 10 C 3.180956 2.946543 4.380331 10.280596 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540586 2.417661 3.596303 10.323272 1.549594 13 C 4.625189 3.312598 4.120131 11.713262 1.531712 14 C 3.005896 5.362753 6.863181 10.067511 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493762 4.140316 4.272343 12.835252 2.571047 17 C 5.436957 3.610971 4.434615 12.073204 2.543502 18 C 1.375158 5.966422 7.766615 6.859905 4.372917 19 C 6.825798 5.033742 4.722791 14.126715 3.861158 20 C 6.779370 4.596360 4.870404 13.425550 3.838605 21 C 6.037738 2.199207 1.322319 12.288480 3.504496 22 C 2.313810 6.415877 7.923596 7.771488 4.749074 23 C 7.357188 5.201339 4.986104 14.372409 4.327629 24 C 2.446966 6.678409 8.638365 5.392420 5.468734 25 C 6.415059 1.323830 1.353053 11.766568 4.038156 26 C 3.732531 7.885349 9.764854 4.832320 6.769549 27 C 2.823297 6.441314 8.571838 4.834790 5.501996 28 C 4.867137 8.735522 10.697477 3.509377 7.859320 29 C 4.207353 7.452532 9.616676 3.511854 6.793295 30 C 5.060503 8.545279 10.632851 2.592412 7.873151 31 C 6.455622 9.673751 11.778241 1.163095 9.187881 32 H 3.327578 4.928612 5.928364 10.927304 2.141985 33 H 2.959971 2.712983 4.211601 9.343079 2.162661 34 H 3.980178 3.297977 3.919007 10.976810 2.202735 35 H 2.758119 5.284294 7.046029 9.258788 2.814123 36 H 4.037987 5.455405 6.747177 11.013839 2.760630 37 H 3.259198 6.373848 7.828245 10.150140 3.496690 38 H 3.739732 1.953634 4.042725 9.569623 1.929140 39 H 5.192913 3.525428 4.780523 11.346987 2.703412 40 H 7.570204 5.852693 5.241094 14.983366 4.725388 41 H 7.517177 5.193808 5.485486 13.818745 4.710446 42 H 6.369777 3.226828 2.152147 12.899180 3.902477 43 H 3.357138 7.250619 8.661662 7.742302 5.762668 44 H 7.132245 2.102471 2.148144 11.956865 4.873165 45 H 4.091624 8.320707 10.051233 5.636786 7.076574 46 H 2.444202 5.663587 7.849818 5.658016 4.701770 47 H 5.835124 9.702613 11.605957 3.487270 8.848398 48 H 4.841720 7.568945 9.783945 3.491764 7.113573 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853257 4.482001 17 C 3.549967 3.642855 1.395766 3.601160 4.884311 18 C 3.663611 4.371762 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874843 5.822766 20 C 4.729933 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396942 5.990150 5.387963 22 C 3.912727 4.484230 6.145718 4.781234 2.437344 23 C 5.070392 5.069189 2.796047 5.194129 6.515619 24 C 4.920591 5.483934 6.970591 5.317219 3.576232 25 C 5.569166 3.463338 4.003406 6.467174 6.132841 26 C 6.151600 6.644084 8.278202 6.580347 4.721846 27 C 5.190711 5.701140 6.951213 5.363724 4.109382 28 C 7.339793 7.762497 9.368956 7.652163 5.968763 29 C 6.551825 6.969472 8.214740 6.629825 5.495022 30 C 7.515408 7.907676 9.344761 7.677378 6.295498 31 C 8.888672 9.227583 10.637521 8.981044 7.706235 32 H 1.095328 2.815804 2.628404 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176903 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051480 35 H 2.160799 4.173319 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728332 39 H 3.727191 3.887349 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667201 6.473931 41 H 5.610795 5.714738 3.426387 5.366728 6.999421 42 H 4.960713 2.863730 3.701961 6.235200 5.548600 43 H 4.950111 5.345788 7.143919 5.831276 3.498589 44 H 6.420019 4.446006 4.796293 7.181277 6.979341 45 H 6.339333 6.843915 8.563875 6.879209 4.850099 46 H 4.531410 5.076788 6.085977 4.612416 3.697333 47 H 8.283444 8.680548 10.363703 8.624431 6.868944 48 H 7.015919 7.390506 8.451713 6.966328 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971563 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417145 4.103815 6.807884 4.130213 4.723704 22 C 6.633713 7.237396 1.373183 7.994897 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865154 7.703644 1.467805 9.218401 9.079861 25 C 4.582540 4.099701 7.261282 5.181077 4.747031 26 C 9.092605 9.071441 2.508776 10.460331 10.444091 27 C 8.030584 7.448688 2.476563 9.331245 8.825804 28 C 10.275563 10.049379 3.777756 11.633848 11.432991 29 C 9.344922 8.606021 3.756578 10.625771 9.969507 30 C 10.392741 9.845530 4.267535 11.713212 11.222278 31 C 11.731302 11.053828 5.696823 13.035215 12.418189 32 H 2.754045 3.835820 4.316415 3.981574 4.806939 33 H 4.122584 4.470536 3.576209 5.447885 5.721539 34 H 2.914149 4.171973 4.665151 4.198053 5.169110 35 H 4.575888 3.812389 4.067587 5.600033 4.977797 36 H 3.399735 2.967745 5.339086 4.184391 3.826427 37 H 4.577055 4.602294 4.331061 5.543172 5.560887 38 H 3.984040 2.882581 4.847208 5.034264 4.194023 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320362 4.597805 7.070779 3.958582 5.097456 43 H 7.550588 8.273169 2.218366 8.902947 9.538852 44 H 5.463950 4.625817 7.983085 5.940669 5.159621 45 H 9.235523 9.481424 2.741139 10.607373 10.829535 46 H 7.247077 6.471923 2.660819 8.502533 7.838273 47 H 11.219619 11.088382 4.657047 12.587209 12.470979 48 H 9.670080 8.673513 4.626602 10.893233 10.000719 21 22 23 24 25 21 C 0.000000 22 C 6.829434 0.000000 23 C 4.713160 8.822863 0.000000 24 C 7.815452 2.537918 9.737218 0.000000 25 C 2.086972 7.640473 5.231009 7.968318 0.000000 26 C 8.917552 3.035368 11.051382 1.402877 9.143501 27 C 7.919607 3.766432 9.657657 1.403077 7.714451 28 C 9.954412 4.416508 12.138669 2.424502 9.966867 29 C 9.068056 4.950279 10.879322 2.424609 8.669179 30 C 10.025635 5.215752 12.064658 2.800011 9.754406 31 C 11.255633 6.621426 13.323848 4.229327 10.833230 32 H 4.794826 4.236005 4.840826 5.688540 5.922405 33 H 3.252651 3.763327 6.105228 4.577660 3.887588 34 H 2.649063 4.456844 5.153439 5.924499 4.131686 35 H 6.297634 4.863580 5.741088 4.854750 6.446500 36 H 5.964917 5.804037 4.338236 6.371788 6.410814 37 H 6.875216 4.702625 5.954684 5.379270 7.495093 38 H 3.676755 5.578005 5.087419 5.513400 3.139377 39 H 4.575441 7.201778 3.376996 7.304220 4.136882 40 H 4.611764 8.511836 2.163332 9.949844 5.906652 41 H 5.541813 9.383766 2.145451 9.744812 5.234353 42 H 1.080808 6.889374 4.799785 8.197950 3.146937 43 H 7.558633 1.081069 9.793959 2.946645 8.433483 44 H 3.131877 8.475294 5.779018 8.553481 1.081059 45 H 9.109981 2.745811 11.316195 2.163445 9.561168 46 H 7.254004 4.022262 8.733371 2.146481 6.938782 47 H 10.842997 5.084529 13.140598 3.409980 10.914734 48 H 9.361452 5.891433 11.013594 3.410165 8.730160 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812778 6.127530 8.077196 7.505800 8.383892 33 H 5.690323 4.832163 6.773169 6.067583 6.938379 34 H 6.973447 6.357867 8.186579 7.667392 8.495836 35 H 6.174792 4.652559 7.111887 5.832427 6.968718 36 H 7.656761 6.333056 8.709098 7.565841 8.673112 37 H 6.516027 5.584950 7.613687 6.829660 7.754293 38 H 6.856329 5.120961 7.694561 6.191333 7.408901 39 H 8.699061 6.870083 9.567972 7.933637 9.231419 40 H 11.135135 10.169963 12.358014 11.492366 12.525592 41 H 11.131713 9.360054 12.045605 10.422530 11.726640 42 H 9.235072 8.464874 10.355028 9.672228 10.556904 43 H 2.934252 4.309060 4.265955 5.311095 5.296438 44 H 9.730970 8.148873 10.445545 8.983869 10.106322 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250124 3.316147 0.000000 34 H 9.856603 2.587001 1.779317 0.000000 35 H 8.208821 3.061827 4.260694 4.715315 0.000000 36 H 9.947955 2.505961 4.735146 4.531408 1.776324 37 H 9.061617 2.488038 4.899693 4.856965 1.774671 38 H 8.570433 4.032745 2.550152 3.470676 3.470065 39 H 10.370782 4.283729 4.506147 4.628509 3.475040 40 H 13.874468 4.519463 6.127198 4.670323 6.485318 41 H 12.857264 5.782255 6.574380 6.174250 5.530607 42 H 11.835406 4.719743 3.649636 2.548351 6.702733 43 H 6.631404 5.175814 4.582213 5.222796 5.926080 44 H 11.089770 6.855888 4.776306 5.183149 7.044044 45 H 4.584501 6.847596 5.920738 7.007382 6.632505 46 H 4.601719 5.549503 4.321242 5.839569 3.811163 47 H 2.670963 8.961075 7.676649 9.038024 8.127293 48 H 2.672963 8.032909 6.545543 8.189619 6.060297 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967124 4.812266 0.000000 39 H 3.088295 4.639653 2.414609 0.000000 40 H 5.007028 6.211946 6.009323 4.953640 0.000000 41 H 4.482187 6.253613 4.750751 2.505188 4.301126 42 H 6.199944 7.012996 4.499763 5.237893 4.202579 43 H 6.851013 5.680480 6.555432 8.257257 9.353652 44 H 7.085196 8.241495 3.659494 4.497565 6.696779 45 H 7.965998 6.713488 7.401206 9.220219 11.194675 46 H 5.503707 4.984971 4.189094 5.838886 9.392122 47 H 9.694867 8.521737 8.734331 10.631882 13.275111 48 H 7.813030 7.251728 6.267086 7.895843 11.816495 41 42 43 44 45 41 H 0.000000 42 H 6.004479 0.000000 43 H 10.426353 7.552419 0.000000 44 H 5.442954 4.163520 9.270929 0.000000 45 H 11.588510 9.306009 2.292172 10.230933 0.000000 46 H 8.328688 7.862733 4.770692 7.345209 4.296478 47 H 13.103766 11.198932 4.726711 11.402279 2.462743 48 H 10.348068 10.056258 6.330300 8.923006 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4994523062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4451039059 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1298 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 3.49D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000266 -0.000000760 -0.000000547 2 9 0.000000195 -0.000000211 0.000000269 3 9 -0.000000241 0.000000897 0.000000787 4 8 -0.000000147 0.000000388 0.000000181 5 7 0.000000334 -0.000000020 0.000000724 6 7 0.000000056 -0.000000181 -0.000000489 7 7 0.000000093 0.000000214 0.000001075 8 7 0.000000294 0.000000192 0.000001438 9 7 -0.000000127 -0.000000194 -0.000000981 10 6 0.000000003 0.000000150 0.000000185 11 6 -0.000000058 -0.000000025 -0.000000287 12 6 0.000000211 -0.000000145 0.000000435 13 6 -0.000000060 0.000000326 0.000000345 14 6 -0.000000314 0.000000277 -0.000000536 15 6 -0.000000053 -0.000000312 -0.000000378 16 6 -0.000000013 0.000000144 0.000000414 17 6 -0.000000287 0.000000717 0.000000399 18 6 0.000000190 -0.000000483 -0.000000573 19 6 -0.000000041 0.000000342 0.000000501 20 6 -0.000000344 0.000000901 0.000000610 21 6 0.000000438 -0.000000193 0.000001167 22 6 0.000000266 -0.000000810 -0.000000750 23 6 -0.000000206 0.000000716 0.000000638 24 6 -0.000000020 -0.000000439 -0.000000751 25 6 0.000000314 0.000000249 0.000001329 26 6 0.000000001 -0.000000749 -0.000000903 27 6 -0.000000109 -0.000000127 -0.000000482 28 6 0.000000102 -0.000000721 -0.000000824 29 6 -0.000000343 -0.000000040 -0.000000689 30 6 -0.000000117 -0.000000318 -0.000000863 31 6 0.000000031 -0.000000213 -0.000000969 32 1 0.000000003 -0.000000173 -0.000000295 33 1 0.000000239 -0.000000307 0.000000332 34 1 0.000000327 -0.000000412 0.000000368 35 1 -0.000000383 0.000000440 -0.000000539 36 1 -0.000000394 0.000000479 -0.000000436 37 1 -0.000000339 0.000000173 -0.000000850 38 1 -0.000000085 0.000000389 0.000000474 39 1 -0.000000342 0.000000857 0.000000411 40 1 0.000000062 0.000000191 0.000000557 41 1 -0.000000454 0.000001201 0.000000691 42 1 0.000000459 -0.000000331 0.000001111 43 1 0.000000370 -0.000001103 -0.000000770 44 1 0.000000156 0.000000525 0.000001570 45 1 0.000000273 -0.000000992 -0.000001005 46 1 -0.000000157 0.000000130 -0.000000425 47 1 0.000000214 -0.000000887 -0.000001103 48 1 -0.000000262 0.000000248 -0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001570 RMS 0.000000542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000028 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 30 DE= -3.82D-11 DEPred=-1.42D-11 R= 2.68D+00 Trust test= 2.68D+00 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00169 0.00304 0.00365 0.00517 0.00537 Eigenvalues --- 0.00840 0.01006 0.01282 0.01363 0.01511 Eigenvalues --- 0.01815 0.01838 0.01868 0.02041 0.02060 Eigenvalues --- 0.02090 0.02122 0.02130 0.02162 0.02169 Eigenvalues --- 0.02174 0.02183 0.02196 0.02204 0.02206 Eigenvalues --- 0.02223 0.02244 0.02247 0.02255 0.02264 Eigenvalues --- 0.02438 0.02485 0.02510 0.02824 0.03985 Eigenvalues --- 0.04607 0.04901 0.05080 0.05483 0.05644 Eigenvalues --- 0.05673 0.05701 0.05896 0.06521 0.06584 Eigenvalues --- 0.07478 0.07929 0.08320 0.09233 0.12400 Eigenvalues --- 0.14787 0.15026 0.15841 0.15911 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16006 0.16008 Eigenvalues --- 0.16064 0.16088 0.16193 0.16589 0.16997 Eigenvalues --- 0.17287 0.19308 0.20270 0.21924 0.22238 Eigenvalues --- 0.22647 0.22777 0.23404 0.23849 0.24057 Eigenvalues --- 0.24505 0.24594 0.24815 0.24975 0.25013 Eigenvalues --- 0.25139 0.25416 0.25868 0.26184 0.27515 Eigenvalues --- 0.27850 0.28886 0.29599 0.31313 0.31740 Eigenvalues --- 0.32856 0.33112 0.34231 0.34447 0.34463 Eigenvalues --- 0.34603 0.34631 0.34715 0.34856 0.35339 Eigenvalues --- 0.35351 0.35390 0.35455 0.35467 0.35543 Eigenvalues --- 0.35564 0.35900 0.35970 0.36030 0.36227 Eigenvalues --- 0.37014 0.41255 0.41586 0.42421 0.42747 Eigenvalues --- 0.42920 0.44688 0.45256 0.45361 0.45993 Eigenvalues --- 0.46480 0.46943 0.47068 0.47429 0.47651 Eigenvalues --- 0.48145 0.49211 0.49614 0.50370 0.52255 Eigenvalues --- 0.52770 0.53774 0.54936 0.56240 0.60636 Eigenvalues --- 0.64979 0.65207 1.26669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-6.62299464D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69145639D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.91059 0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 -0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 -0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 -0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23793 -0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08919 0.00000 0.00000 0.00000 0.00000 0.08919 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23760 0.00000 0.00000 0.00000 0.00000 -1.23760 D65 -2.23445 0.00000 0.00000 0.00000 0.00000 -2.23445 D66 0.92455 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14731 0.00000 0.00000 0.00000 0.00000 -0.14731 D68 3.01169 -0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12871 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95821 0.00000 0.00000 0.00002 0.00002 -2.95819 D90 0.18624 0.00000 0.00000 0.00002 0.00002 0.18626 D91 0.20055 0.00000 0.00000 0.00002 0.00002 0.20057 D92 -2.93819 0.00000 0.00000 0.00002 0.00002 -2.93817 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02616 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11828 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12314 0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.917429D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748109 -1.666348 2.622486 2 9 0 -3.555396 -0.966396 1.769301 3 9 0 -6.962340 -0.892112 -1.447322 4 8 0 -0.771059 0.250095 -1.225942 5 7 0 -2.107282 1.983598 0.748212 6 7 0 1.548475 -1.080828 0.259658 7 7 0 -1.831394 2.689218 -0.369684 8 7 0 -3.692629 3.487780 0.625256 9 7 0 8.589013 0.983246 -1.724624 10 6 0 -1.492578 -0.226756 -0.115884 11 6 0 -0.878227 -1.597558 0.293016 12 6 0 -1.353528 0.788756 1.046286 13 6 0 -2.971504 -0.419546 -0.464815 14 6 0 -0.803509 -2.546909 -0.904039 15 6 0 0.481440 -1.427270 0.908643 16 6 0 -3.932298 -0.775416 0.481631 17 6 0 -3.422680 -0.232989 -1.772409 18 6 0 2.645159 -0.978013 1.082928 19 6 0 -5.275447 -0.939927 0.183835 20 6 0 -4.760324 -0.388441 -2.123517 21 6 0 -3.225100 2.461888 1.316262 22 6 0 2.398286 -1.257589 2.404488 23 6 0 -5.667546 -0.739283 -1.133397 24 6 0 3.930253 -0.573914 0.500100 25 6 0 -2.810307 3.580029 -0.396384 26 6 0 5.129170 -0.655898 1.223937 27 6 0 3.962941 -0.088694 -0.815999 28 6 0 6.328593 -0.255256 0.657044 29 6 0 5.157626 0.313172 -1.393405 30 6 0 6.348403 0.233668 -0.657666 31 6 0 7.583531 0.646749 -1.246540 32 1 0 -1.543339 -2.020635 1.053527 33 1 0 -0.298599 1.051324 1.156133 34 1 0 -1.723734 0.385139 1.987493 35 1 0 -0.125571 -2.143532 -1.657490 36 1 0 -1.792204 -2.676847 -1.352151 37 1 0 -0.433347 -3.525595 -0.587615 38 1 0 -0.968633 1.203495 -1.299711 39 1 0 -2.689899 0.035154 -2.525503 40 1 0 -5.988763 -1.212156 0.953040 41 1 0 -5.102128 -0.241741 -3.142306 42 1 0 -3.647400 2.040634 2.217569 43 1 0 3.080207 -1.234548 3.243036 44 1 0 -2.879185 4.322337 -1.179279 45 1 0 5.130940 -1.048476 2.236083 46 1 0 3.033750 -0.030968 -1.373098 47 1 0 7.253821 -0.322700 1.220342 48 1 0 5.177831 0.690881 -2.410753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442748 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559717 4.266599 6.299651 0.000000 5 N 4.998827 3.441239 6.054888 2.947509 0.000000 6 N 2.562494 5.323684 8.682359 3.059183 4.795201 7 N 5.880295 4.572850 6.349318 2.794067 1.350446 8 N 7.090424 4.600799 5.845515 4.737627 2.188837 9 N 9.348663 12.786528 15.666476 9.401976 11.023899 10 C 3.819918 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121701 6.367328 2.394273 3.813458 12 C 3.595667 2.907152 6.364132 2.406750 1.443829 13 C 4.992140 2.373026 4.137077 2.422745 2.827263 14 C 3.952124 4.149416 6.400368 2.815654 4.995524 15 C 1.750865 4.153213 7.826035 2.989776 4.285002 16 C 5.223335 1.355221 3.593832 3.736430 3.318721 17 C 6.226162 3.619283 3.615152 2.750107 3.605144 18 C 2.538276 6.238439 9.935471 4.302287 5.609712 19 C 6.538955 2.339440 2.347033 4.867560 4.347734 20 C 7.382440 4.115813 2.357923 4.138551 4.572967 21 C 5.876644 3.473826 5.731812 4.168590 1.341998 22 C 1.713969 5.994546 10.128738 5.049542 5.792123 23 C 7.491778 3.597001 1.341043 4.996301 4.861072 24 C 3.977936 7.602621 11.069882 5.075485 6.561574 25 C 7.021423 5.090710 6.192244 3.991886 2.086369 26 C 4.708572 8.707211 12.385315 6.452552 7.717480 27 C 4.964607 7.998721 10.972959 4.763779 6.602178 28 C 6.082429 9.971764 13.471557 7.362478 8.728389 29 C 6.284085 9.357177 12.179869 5.931385 7.756013 30 C 6.762599 10.267208 13.381585 7.142125 8.748563 31 C 8.187965 11.652177 14.628423 8.364026 9.983890 32 H 2.799622 2.381623 6.073993 3.308868 4.055260 33 H 3.260602 3.879935 7.413526 2.557238 2.075300 34 H 3.274419 2.286753 6.393146 3.354398 2.058640 35 H 4.394225 4.989213 6.953534 2.516414 5.171826 36 H 4.824110 3.972147 5.470342 3.102525 5.121577 37 H 3.893248 4.674585 7.092396 3.844132 5.910813 38 H 5.154302 4.562741 6.351211 0.976446 2.469630 39 H 6.420031 4.494167 4.502894 2.327446 3.853971 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599296 4.761566 5.390489 42 H 5.764215 3.041651 5.746412 4.830852 2.129372 43 H 2.451574 6.802575 11.089160 6.083435 6.594744 44 H 7.967121 6.092789 6.628309 4.585796 3.127419 45 H 4.443004 8.699256 12.642759 6.964589 7.987434 46 H 4.885009 7.359792 10.033389 3.818013 5.915120 47 H 6.789381 10.842273 14.475493 8.408989 9.652573 48 H 7.107212 9.822865 12.280791 6.081723 8.045063 6 7 8 9 10 6 N 0.000000 7 N 5.102238 0.000000 8 N 6.962400 2.256502 0.000000 9 N 7.600458 10.645708 12.752779 0.000000 10 C 3.180955 2.946543 4.380330 10.280595 0.000000 11 C 2.481331 4.441188 5.821675 10.017987 1.556832 12 C 3.540586 2.417661 3.596303 10.323270 1.549594 13 C 4.625188 3.312599 4.120129 11.713262 1.531712 14 C 3.005896 5.362752 6.863179 10.067514 2.545410 15 C 1.296058 4.891707 6.454524 8.858749 2.527378 16 C 5.493762 4.140317 4.272342 12.835252 2.571047 17 C 5.436957 3.610973 4.434613 12.073205 2.543502 18 C 1.375158 5.966422 7.766616 6.859905 4.372918 19 C 6.825798 5.033744 4.722790 14.126715 3.861158 20 C 6.779370 4.596362 4.870402 13.425551 3.838605 21 C 6.037737 2.199207 1.322319 12.288476 3.504495 22 C 2.313810 6.415879 7.923600 7.771488 4.749075 23 C 7.357188 5.201341 4.986103 14.372409 4.327629 24 C 2.446966 6.678408 8.638365 5.392420 5.468734 25 C 6.415057 1.323830 1.353053 11.766563 4.038156 26 C 3.732530 7.885359 9.764867 4.832321 6.769552 27 C 2.823299 6.441298 8.571822 4.834790 5.501992 28 C 4.867136 8.735530 10.697487 3.509378 7.859323 29 C 4.207354 7.452517 9.616660 3.511855 6.793291 30 C 5.060503 8.545276 10.632848 2.592413 7.873151 31 C 6.455622 9.673747 11.778237 1.163095 9.187881 32 H 3.327578 4.928613 5.928364 10.927304 2.141985 33 H 2.959970 2.712983 4.211602 9.343075 2.162661 34 H 3.980178 3.297977 3.919007 10.976807 2.202735 35 H 2.758119 5.284293 7.046028 9.258791 2.814122 36 H 4.037988 5.455404 6.747176 11.013841 2.760630 37 H 3.259198 6.373848 7.828244 10.150144 3.496690 38 H 3.739732 1.953633 4.042724 9.569621 1.929140 39 H 5.192914 3.525428 4.780521 11.346988 2.703412 40 H 7.570203 5.852695 5.241094 14.983365 4.725388 41 H 7.517177 5.193810 5.485484 13.818747 4.710446 42 H 6.369777 3.226828 2.152147 12.899177 3.902476 43 H 3.357138 7.250621 8.661666 7.742300 5.762669 44 H 7.132244 2.102471 2.148144 11.956860 4.873164 45 H 4.091621 8.320726 10.051257 5.636787 7.076579 46 H 2.444206 5.663557 7.849789 5.658017 4.701762 47 H 5.835122 9.702627 11.605975 3.487271 8.848402 48 H 4.841723 7.568920 9.783918 3.491764 7.113567 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853257 4.482001 17 C 3.549967 3.642855 1.395767 3.601159 4.884311 18 C 3.663611 4.371763 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874843 5.822766 20 C 4.729933 4.799969 2.439699 4.669314 6.144041 21 C 4.799369 2.524884 3.396940 5.990149 5.387963 22 C 3.912727 4.484233 6.145719 4.781233 2.437344 23 C 5.070391 5.069189 2.796047 5.194129 6.515618 24 C 4.920590 5.483934 6.970591 5.317219 3.576232 25 C 5.569166 3.463338 4.003406 6.467172 6.132841 26 C 6.151598 6.644092 8.278205 6.580341 4.721845 27 C 5.190713 5.701129 6.951211 5.363732 4.109383 28 C 7.339792 7.762503 9.368958 7.652159 5.968762 29 C 6.551826 6.969462 8.214738 6.629832 5.495023 30 C 7.515409 7.907674 9.344760 7.677379 6.295498 31 C 8.888672 9.227581 10.637521 8.981046 7.706235 32 H 1.095328 2.815804 2.628404 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176903 2.610199 34 H 2.741755 1.088957 2.866751 4.219558 3.051481 35 H 2.160799 4.173319 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413267 2.709761 3.774831 3.728332 39 H 3.727191 3.887349 2.128965 3.585340 4.897901 40 H 5.167373 5.049529 3.426718 5.667201 6.473930 41 H 5.610794 5.714738 3.426387 5.366727 6.999421 42 H 4.960712 2.863730 3.701959 6.235199 5.548601 43 H 4.950111 5.345790 7.143920 5.831275 3.498589 44 H 6.420019 4.446005 4.796293 7.181276 6.979340 45 H 6.339329 6.843929 8.563878 6.879197 4.850096 46 H 4.531413 5.076768 6.085972 4.612432 3.697335 47 H 8.283442 8.680558 10.363707 8.624423 6.868943 48 H 7.015922 7.390491 8.451709 6.966341 6.128706 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971563 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417144 4.103814 6.807886 4.130212 4.723702 22 C 6.633714 7.237397 1.373183 7.994898 8.514924 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865154 7.703645 1.467805 9.218400 9.079862 25 C 4.582540 4.099701 7.261282 5.181078 4.747031 26 C 9.092607 9.071443 2.508775 10.460332 10.444092 27 C 8.030581 7.448687 2.476562 9.331243 8.825803 28 C 10.275564 10.049381 3.777756 11.633849 11.432993 29 C 9.344919 8.606020 3.756577 10.625769 9.969506 30 C 10.392740 9.845530 4.267535 11.713212 11.222279 31 C 11.731302 11.053829 5.696823 13.035215 12.418190 32 H 2.754045 3.835820 4.316415 3.981574 4.806938 33 H 4.122584 4.470536 3.576210 5.447885 5.721539 34 H 2.914149 4.171973 4.665152 4.198053 5.169110 35 H 4.575888 3.812389 4.067587 5.600033 4.977797 36 H 3.399735 2.967745 5.339086 4.184391 3.826426 37 H 4.577055 4.602293 4.331060 5.543172 5.560887 38 H 3.984041 2.882581 4.847209 5.034264 4.194024 39 H 3.353123 1.084445 6.519979 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413615 41 H 3.845286 2.167312 8.855233 3.403045 1.084565 42 H 3.320360 4.597802 7.070781 3.958580 5.097453 43 H 7.550588 8.273170 2.218365 8.902947 9.538852 44 H 5.463950 4.625817 7.983086 5.940671 5.159622 45 H 9.235526 9.481426 2.741139 10.607375 10.829536 46 H 7.247071 6.471920 2.660819 8.502529 7.838271 47 H 11.219622 11.088385 4.657047 12.587211 12.470982 48 H 9.670075 8.673511 4.626602 10.893229 10.000718 21 22 23 24 25 21 C 0.000000 22 C 6.829437 0.000000 23 C 4.713159 8.822863 0.000000 24 C 7.815452 2.537918 9.737218 0.000000 25 C 2.086972 7.640476 5.231009 7.968317 0.000000 26 C 8.917564 3.035369 11.051383 1.402877 9.143512 27 C 7.919592 3.766430 9.657655 1.403077 7.714434 28 C 9.954421 4.416508 12.138671 2.424502 9.966876 29 C 9.068042 4.950277 10.879321 2.424609 8.669162 30 C 10.025633 5.215751 12.064659 2.800011 9.754402 31 C 11.255630 6.621426 13.323848 4.229327 10.833225 32 H 4.794826 4.236005 4.840825 5.688540 5.922405 33 H 3.252651 3.763330 6.105228 4.577660 3.887588 34 H 2.649064 4.456847 5.153439 5.924498 4.131686 35 H 6.297632 4.863580 5.741087 4.854750 6.446498 36 H 5.964916 5.804036 4.338235 6.371788 6.410813 37 H 6.875215 4.702624 5.954684 5.379270 7.495092 38 H 3.676753 5.578007 5.087420 5.513400 3.139375 39 H 4.575439 7.201779 3.376996 7.304221 4.136881 40 H 4.611763 8.511836 2.163332 9.949843 5.906654 41 H 5.541811 9.383767 2.145451 9.744812 5.234353 42 H 1.080808 6.889378 4.799782 8.197950 3.146937 43 H 7.558637 1.081069 9.793959 2.946644 8.433486 44 H 3.131877 8.475297 5.779019 8.553481 1.081059 45 H 9.110002 2.745813 11.316197 2.163445 9.561190 46 H 7.253978 4.022259 8.733369 2.146481 6.938752 47 H 10.843013 5.084530 13.140600 3.409980 10.914750 48 H 9.361429 5.891431 11.013592 3.410165 8.730132 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428707 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812776 6.127531 8.077194 7.505802 8.383892 33 H 5.690332 4.832150 6.773176 6.067570 6.938376 34 H 6.973454 6.357857 8.186584 7.667383 8.495834 35 H 6.174785 4.652569 7.111883 5.832435 6.968720 36 H 7.656755 6.333064 8.709094 7.565848 8.673113 37 H 6.516017 5.584962 7.613680 6.829671 7.754295 38 H 6.856336 5.120952 7.694566 6.191325 7.408899 39 H 8.699063 6.870082 9.567975 7.933636 9.231420 40 H 11.135136 10.169960 12.358015 11.492364 12.525591 41 H 11.131714 9.360054 12.045606 10.422530 11.726641 42 H 9.235084 8.464861 10.355037 9.672215 10.556902 43 H 2.934254 4.309056 4.265956 5.311091 5.296436 44 H 9.730982 8.148856 10.445555 8.983851 10.106318 45 H 1.085615 3.405966 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782893 0.000000 33 H 8.250121 3.316147 0.000000 34 H 9.856601 2.587002 1.779317 0.000000 35 H 8.208824 3.061826 4.260694 4.715315 0.000000 36 H 9.947957 2.505960 4.735146 4.531409 1.776324 37 H 9.061620 2.488038 4.899693 4.856965 1.774671 38 H 8.570431 4.032745 2.550151 3.470676 3.470064 39 H 10.370783 4.283728 4.506147 4.628509 3.475039 40 H 13.874467 4.519462 6.127197 4.670323 6.485318 41 H 12.857266 5.782254 6.574381 6.174250 5.530607 42 H 11.835404 4.719743 3.649637 2.548351 6.702731 43 H 6.631402 5.175814 4.582216 5.222798 5.926079 44 H 11.089765 6.855888 4.776306 5.183149 7.044042 45 H 4.584502 6.847593 5.920756 7.007396 6.632493 46 H 4.601720 5.549506 4.321217 5.839552 3.811182 47 H 2.670963 8.961073 7.676661 9.038033 8.127285 48 H 2.672963 8.032912 6.545524 8.189605 6.060311 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967124 4.812266 0.000000 39 H 3.088294 4.639652 2.414610 0.000000 40 H 5.007028 6.211946 6.009323 4.953640 0.000000 41 H 4.482186 6.253612 4.750752 2.505188 4.301126 42 H 6.199942 7.012995 4.499762 5.237890 4.202577 43 H 6.851012 5.680479 6.555433 8.257258 9.353652 44 H 7.085195 8.241494 3.659493 4.497564 6.696780 45 H 7.965987 6.713469 7.401216 9.220221 11.194677 46 H 5.503721 4.984993 4.189075 5.838884 9.392117 47 H 9.694860 8.521725 8.734339 10.631885 13.275113 48 H 7.813042 7.251746 6.267073 7.895841 11.816491 41 42 43 44 45 41 H 0.000000 42 H 6.004476 0.000000 43 H 10.426354 7.552423 0.000000 44 H 5.442955 4.163520 9.270932 0.000000 45 H 11.588510 9.306030 2.292179 10.230955 0.000000 46 H 8.328687 7.862709 4.770687 7.345177 4.296477 47 H 13.103768 11.198948 4.726713 11.402296 2.462744 48 H 10.348068 10.056237 6.330295 8.922976 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4994677298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4451193206 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1870. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1870. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3127 590. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000261 -0.000000762 -0.000000544 2 9 0.000000190 -0.000000210 0.000000254 3 9 -0.000000262 0.000000899 0.000000785 4 8 -0.000000143 0.000000356 0.000000210 5 7 0.000000262 -0.000000086 0.000000866 6 7 -0.000000085 -0.000000174 -0.000000508 7 7 0.000000185 0.000000218 0.000000943 8 7 0.000000439 0.000000058 0.000001455 9 7 -0.000000169 -0.000000212 -0.000000957 10 6 -0.000000008 0.000000098 0.000000142 11 6 -0.000000094 0.000000033 -0.000000255 12 6 0.000000246 -0.000000205 0.000000425 13 6 -0.000000111 0.000000340 0.000000326 14 6 -0.000000299 0.000000263 -0.000000553 15 6 0.000000065 -0.000000322 -0.000000442 16 6 0.000000024 0.000000161 0.000000377 17 6 -0.000000255 0.000000713 0.000000471 18 6 0.000000055 -0.000000516 -0.000000635 19 6 0.000000005 0.000000338 0.000000555 20 6 -0.000000308 0.000000911 0.000000598 21 6 0.000000334 -0.000000059 0.000001126 22 6 0.000000254 -0.000000841 -0.000000624 23 6 -0.000000239 0.000000711 0.000000612 24 6 0.000000043 -0.000000437 -0.000000692 25 6 0.000000135 0.000000358 0.000001409 26 6 0.000000235 -0.000000702 -0.000000903 27 6 -0.000000087 -0.000000072 -0.000000648 28 6 0.000000096 -0.000000606 -0.000001066 29 6 -0.000000035 -0.000000051 -0.000000599 30 6 -0.000000023 -0.000000318 -0.000000839 31 6 -0.000000285 -0.000000313 -0.000000828 32 1 0.000000021 -0.000000160 -0.000000301 33 1 0.000000272 -0.000000299 0.000000340 34 1 0.000000319 -0.000000409 0.000000361 35 1 -0.000000392 0.000000433 -0.000000529 36 1 -0.000000383 0.000000480 -0.000000431 37 1 -0.000000343 0.000000177 -0.000000848 38 1 -0.000000096 0.000000416 0.000000467 39 1 -0.000000346 0.000000862 0.000000413 40 1 0.000000049 0.000000188 0.000000552 41 1 -0.000000464 0.000001204 0.000000682 42 1 0.000000499 -0.000000321 0.000001059 43 1 0.000000395 -0.000001100 -0.000000728 44 1 0.000000186 0.000000500 0.000001574 45 1 0.000000241 -0.000000966 -0.000000978 46 1 -0.000000205 0.000000089 -0.000000439 47 1 0.000000114 -0.000000859 -0.000001124 48 1 -0.000000290 0.000000193 -0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001574 RMS 0.000000540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000039 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 31 DE= 3.32D-11 DEPred=-1.92D-12 R=-1.73D+01 Trust test=-1.73D+01 RLast= 3.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00132 0.00325 0.00368 0.00529 0.00540 Eigenvalues --- 0.00844 0.01006 0.01310 0.01366 0.01511 Eigenvalues --- 0.01816 0.01842 0.01866 0.02038 0.02060 Eigenvalues --- 0.02083 0.02122 0.02130 0.02162 0.02169 Eigenvalues --- 0.02175 0.02183 0.02196 0.02205 0.02206 Eigenvalues --- 0.02223 0.02244 0.02247 0.02254 0.02264 Eigenvalues --- 0.02440 0.02487 0.02510 0.02824 0.03985 Eigenvalues --- 0.04613 0.04901 0.05083 0.05478 0.05643 Eigenvalues --- 0.05674 0.05701 0.05906 0.06526 0.06602 Eigenvalues --- 0.07480 0.07932 0.08328 0.09234 0.12415 Eigenvalues --- 0.14777 0.15055 0.15845 0.15922 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16005 0.16008 Eigenvalues --- 0.16063 0.16087 0.16188 0.16602 0.16984 Eigenvalues --- 0.17277 0.19309 0.20300 0.21935 0.22259 Eigenvalues --- 0.22666 0.22806 0.23409 0.23849 0.24073 Eigenvalues --- 0.24498 0.24597 0.24812 0.24981 0.25016 Eigenvalues --- 0.25138 0.25414 0.25869 0.26184 0.27525 Eigenvalues --- 0.27858 0.28891 0.29603 0.31353 0.31765 Eigenvalues --- 0.32857 0.33136 0.34232 0.34447 0.34464 Eigenvalues --- 0.34603 0.34630 0.34717 0.34855 0.35339 Eigenvalues --- 0.35351 0.35394 0.35446 0.35465 0.35542 Eigenvalues --- 0.35562 0.35900 0.35973 0.36029 0.36232 Eigenvalues --- 0.37019 0.41257 0.41593 0.42409 0.42773 Eigenvalues --- 0.42941 0.44715 0.45255 0.45374 0.46010 Eigenvalues --- 0.46477 0.46947 0.47047 0.47428 0.47647 Eigenvalues --- 0.48140 0.49225 0.49625 0.50442 0.52252 Eigenvalues --- 0.52780 0.53783 0.54930 0.56244 0.60642 Eigenvalues --- 0.64990 0.65222 1.26614 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.29244395D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32337455D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94198 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 -0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07269 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 0.00000 0.00000 -0.00000 -0.00000 2.11032 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00527 D2 -3.12072 0.00000 0.00000 0.00001 0.00001 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 0.00001 0.00001 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00001 0.00001 -2.27056 D15 -0.20050 0.00000 0.00000 0.00001 0.00001 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00001 -0.00001 3.12128 D22 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 -0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 0.00000 0.00000 -0.00000 -0.00000 1.23793 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08919 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00001 -0.00001 1.88658 D64 -1.23760 -0.00000 0.00000 0.00000 0.00000 -1.23760 D65 -2.23445 -0.00000 0.00000 -0.00000 -0.00000 -2.23445 D66 0.92455 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14731 -0.00000 0.00000 -0.00000 -0.00000 -0.14731 D68 3.01169 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12959 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 -0.00001 -0.00001 -3.12476 D87 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95819 -0.00000 0.00000 -0.00009 -0.00009 -2.95828 D90 0.18626 -0.00000 0.00000 -0.00009 -0.00009 0.18617 D91 0.20057 -0.00000 0.00000 -0.00010 -0.00010 0.20047 D92 -2.93817 -0.00000 0.00000 -0.00010 -0.00010 -2.93826 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13129 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00001 0.00001 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000372 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.833239D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748106 -1.666366 2.622474 2 9 0 -3.555398 -0.966418 1.769290 3 9 0 -6.962340 -0.892089 -1.447334 4 8 0 -0.771057 0.250107 -1.225936 5 7 0 -2.107282 1.983590 0.748236 6 7 0 1.548475 -1.080831 0.259652 7 7 0 -1.831396 2.689221 -0.369653 8 7 0 -3.692627 3.487775 0.625301 9 7 0 8.589014 0.983229 -1.724637 10 6 0 -1.492578 -0.226756 -0.115885 11 6 0 -0.878227 -1.597561 0.293003 12 6 0 -1.353528 0.788743 1.046297 13 6 0 -2.971504 -0.419541 -0.464819 14 6 0 -0.803508 -2.546902 -0.904060 15 6 0 0.481440 -1.427279 0.908632 16 6 0 -3.932298 -0.775422 0.481622 17 6 0 -3.422678 -0.232967 -1.772411 18 6 0 2.645157 -0.978015 1.082924 19 6 0 -5.275448 -0.939927 0.183823 20 6 0 -4.760322 -0.388413 -2.123521 21 6 0 -3.225098 2.461875 1.316294 22 6 0 2.398281 -1.257598 2.404483 23 6 0 -5.667546 -0.739267 -1.133406 24 6 0 3.930252 -0.573914 0.500098 25 6 0 -2.810308 3.580033 -0.396342 26 6 0 5.129154 -0.655793 1.223972 27 6 0 3.962957 -0.088798 -0.816039 28 6 0 6.328577 -0.255155 0.657077 29 6 0 5.157642 0.313062 -1.393448 30 6 0 6.348403 0.233661 -0.657674 31 6 0 7.583531 0.646736 -1.246550 32 1 0 -1.543339 -2.020644 1.053510 33 1 0 -0.298600 1.051309 1.156148 34 1 0 -1.723735 0.385116 1.987498 35 1 0 -0.125568 -2.143520 -1.657506 36 1 0 -1.792203 -2.676835 -1.352175 37 1 0 -0.433348 -3.525592 -0.587643 38 1 0 -0.968632 1.203507 -1.299697 39 1 0 -2.689896 0.035184 -2.525501 40 1 0 -5.988765 -1.212164 0.953024 41 1 0 -5.102125 -0.241700 -3.142309 42 1 0 -3.647396 2.040613 2.217598 43 1 0 3.080200 -1.234567 3.243033 44 1 0 -2.879186 4.322349 -1.179228 45 1 0 5.130913 -1.048280 2.236153 46 1 0 3.033777 -0.031150 -1.373166 47 1 0 7.253792 -0.322516 1.220404 48 1 0 5.177858 0.690688 -2.410828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559713 4.266599 6.299651 0.000000 5 N 4.998818 3.441240 6.054886 2.947510 0.000000 6 N 2.562493 5.323684 8.682361 3.059183 4.795200 7 N 5.880288 4.572849 6.349312 2.794068 1.350446 8 N 7.090414 4.600802 5.845515 4.737630 2.188837 9 N 9.348667 12.786531 15.666471 9.401973 11.023909 10 C 3.819915 2.890711 5.668661 1.407197 2.451570 11 C 2.841853 3.121700 6.367330 2.394272 3.813457 12 C 3.595659 2.907153 6.364130 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952125 4.149413 6.400372 2.815656 4.995525 15 C 1.750865 4.153213 7.826037 2.989775 4.285001 16 C 5.223333 1.355221 3.593832 3.736430 3.318721 17 C 6.226161 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238438 9.935471 4.302283 5.609706 19 C 6.538955 2.339440 2.347033 4.867559 4.347733 20 C 7.382439 4.115813 2.357923 4.138550 4.572965 21 C 5.876634 3.473830 5.731814 4.168593 1.341998 22 C 1.713969 5.994543 10.128737 5.049537 5.792111 23 C 7.491778 3.597001 1.341043 4.996301 4.861070 24 C 3.977937 7.602621 11.069881 5.075481 6.561571 25 C 7.021414 5.090711 6.192239 3.991889 2.086369 26 C 4.708572 8.707198 12.385311 6.452534 7.717426 27 C 4.964611 7.998737 10.972963 4.763797 6.602238 28 C 6.082430 9.971753 13.471551 7.362461 8.728345 29 C 6.284089 9.357192 12.179871 5.931399 7.756068 30 C 6.762603 10.267210 13.381582 7.142122 8.748568 31 C 8.187969 11.652180 14.628419 8.364023 9.983897 32 H 2.799621 2.381620 6.073996 3.308868 4.055258 33 H 3.260592 3.879935 7.413525 2.557238 2.075300 34 H 3.274411 2.286754 6.393145 3.354398 2.058640 35 H 4.394225 4.989212 6.953539 2.516418 5.171829 36 H 4.824112 3.972144 5.470346 3.102526 5.121578 37 H 3.893251 4.674580 7.092400 3.844134 5.910812 38 H 5.154297 4.562742 6.351209 0.976446 2.469632 39 H 6.420030 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578364 2.609983 5.840426 5.031967 41 H 8.335922 5.200134 2.599297 4.761566 5.390486 42 H 5.764204 3.041657 5.746419 4.830856 2.129373 43 H 2.451572 6.802571 11.089158 6.083430 6.594733 44 H 7.967113 6.092789 6.628303 4.585798 3.127419 45 H 4.443003 8.699233 12.642755 6.964562 7.987340 46 H 4.885015 7.359822 10.033398 3.818055 5.915235 47 H 6.789381 10.842254 14.475484 8.408965 9.652501 48 H 7.107217 9.822889 12.280794 6.081749 8.045157 6 7 8 9 10 6 N 0.000000 7 N 5.102239 0.000000 8 N 6.962400 2.256502 0.000000 9 N 7.600456 10.645719 12.752790 0.000000 10 C 3.180955 2.946543 4.380332 10.280595 0.000000 11 C 2.481331 4.441187 5.821676 10.017984 1.556831 12 C 3.540585 2.417662 3.596303 10.323277 1.549594 13 C 4.625189 3.312597 4.120133 11.713260 1.531712 14 C 3.005897 5.362754 6.863183 10.067504 2.545411 15 C 1.296058 4.891706 6.454523 8.858748 2.527377 16 C 5.493762 4.140315 4.272345 12.835252 2.571047 17 C 5.436958 3.610968 4.434616 12.073200 2.543502 18 C 1.375158 5.966417 7.766609 6.859906 4.372915 19 C 6.825798 5.033740 4.722792 14.126714 3.861158 20 C 6.779371 4.596356 4.870404 13.425546 3.838605 21 C 6.037736 2.199207 1.322319 12.288486 3.504497 22 C 2.313810 6.415869 7.923586 7.771493 4.749071 23 C 7.357189 5.201335 4.986105 14.372405 4.327629 24 C 2.446965 6.678405 8.638360 5.392421 5.468732 25 C 6.415058 1.323831 1.353053 11.766575 4.038157 26 C 3.732537 7.885303 9.764803 4.832320 6.769536 27 C 2.823290 6.441364 8.571890 4.834790 5.502009 28 C 4.867141 8.735484 10.697432 3.509378 7.859309 29 C 4.207347 7.452579 9.616725 3.511854 6.793305 30 C 5.060502 8.545282 10.632853 2.592412 7.873150 31 C 6.455620 9.673756 11.778245 1.163095 9.187880 32 H 3.327578 4.928610 5.928363 10.927302 2.141984 33 H 2.959968 2.712985 4.211601 9.343084 2.162661 34 H 3.980177 3.297977 3.919007 10.976815 2.202735 35 H 2.758119 5.284297 7.046034 9.258779 2.814124 36 H 4.037988 5.455404 6.747180 11.013830 2.760630 37 H 3.259200 6.373849 7.828246 10.150135 3.496690 38 H 3.739732 1.953634 4.042727 9.569623 1.929140 39 H 5.192914 3.525423 4.780524 11.346981 2.703412 40 H 7.570204 5.852691 5.241096 14.983366 4.725388 41 H 7.517178 5.193802 5.485486 13.818739 4.710446 42 H 6.369776 3.226828 2.152147 12.899186 3.902479 43 H 3.357138 7.250613 8.661652 7.742312 5.762665 44 H 7.132245 2.102471 2.148145 11.956872 4.873165 45 H 4.091636 8.320631 10.051144 5.636785 7.076555 46 H 2.444187 5.663688 7.849918 5.658016 4.701798 47 H 5.835129 9.702551 11.605885 3.487270 8.848380 48 H 4.841711 7.569027 9.784032 3.491764 7.113592 11 12 13 14 15 11 C 0.000000 12 C 2.547118 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529638 3.902941 3.069007 0.000000 15 C 1.502228 2.880419 3.850289 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853257 4.482002 17 C 3.549969 3.642854 1.395766 3.601163 4.884312 18 C 3.663612 4.371758 5.852716 4.278178 2.216730 19 C 4.447466 4.371912 2.449428 4.874844 5.822767 20 C 4.729935 4.799967 2.439699 4.669319 6.144043 21 C 4.799370 2.524884 3.396944 5.990152 5.387961 22 C 3.912726 4.484223 6.145716 4.781236 2.437343 23 C 5.070393 5.069188 2.796047 5.194132 6.515620 24 C 4.920590 5.483931 6.970590 5.317220 3.576232 25 C 5.569166 3.463338 4.003406 6.467176 6.132840 26 C 6.151606 6.644052 8.278193 6.580372 4.721851 27 C 5.190703 5.701174 6.951222 5.363694 4.109378 28 C 7.339797 7.762471 9.368947 7.652182 5.968766 29 C 6.551818 6.969503 8.214747 6.629797 5.495019 30 C 7.515407 7.907679 9.344759 7.677374 6.295498 31 C 8.888670 9.227586 10.637519 8.981039 7.706235 32 H 1.095328 2.815802 2.628405 2.157864 2.114899 33 H 2.845611 1.092650 3.454757 4.176903 2.610196 34 H 2.741752 1.088957 2.866750 4.219557 3.051479 35 H 2.160799 4.173321 3.534679 1.090872 2.732494 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704251 4.013088 1.093147 2.734701 38 H 3.223484 2.413268 2.709760 3.774833 3.728332 39 H 3.727193 3.887348 2.128964 3.585346 4.897901 40 H 5.167374 5.049529 3.426718 5.667201 6.473932 41 H 5.610797 5.714736 3.426387 5.366733 6.999423 42 H 4.960713 2.863730 3.701965 6.235202 5.548599 43 H 4.950110 5.345781 7.143917 5.831277 3.498588 44 H 6.420019 4.446006 4.796293 7.181279 6.979340 45 H 6.339347 6.843858 8.563862 6.879256 4.850109 46 H 4.531395 5.076857 6.085996 4.612356 3.697324 47 H 8.283451 8.680506 10.363690 8.624462 6.868949 48 H 7.015907 7.390558 8.451725 6.966282 6.128699 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607990 6.747344 0.000000 19 C 1.385567 2.785569 7.971563 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417148 4.103816 6.807878 4.130215 4.723705 22 C 6.633711 7.237394 1.373183 7.994896 8.514922 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865154 7.703643 1.467805 9.218400 9.079860 25 C 4.582540 4.099699 7.261276 5.181075 4.747027 26 C 9.092597 9.071434 2.508777 10.460324 10.444086 27 C 8.030593 7.448693 2.476563 9.331252 8.825807 28 C 10.275555 10.049371 3.777757 11.633841 11.432985 29 C 9.344929 8.606024 3.756578 10.625776 9.969508 30 C 10.392741 9.845527 4.267536 11.713212 11.222275 31 C 11.731302 11.053825 5.696824 13.035214 12.418185 32 H 2.754045 3.835822 4.316415 3.981575 4.806942 33 H 4.122584 4.470535 3.576203 5.447885 5.721538 34 H 2.914149 4.171972 4.665147 4.198052 5.169109 35 H 4.575889 3.812394 4.067588 5.600035 4.977802 36 H 3.399734 2.967749 5.339088 4.184392 3.826432 37 H 4.577053 4.602297 4.331066 5.543171 5.560891 38 H 3.984040 2.882578 4.847205 5.034263 4.194021 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320367 4.597808 7.070773 3.958587 5.097460 43 H 7.550585 8.273167 2.218367 8.902945 9.538850 44 H 5.463949 4.625814 7.983080 5.940667 5.159617 45 H 9.235510 9.481416 2.741142 10.607363 10.829530 46 H 7.247095 6.471935 2.660819 8.502547 7.838281 47 H 11.219606 11.088371 4.657048 12.587198 12.470971 48 H 9.670093 8.673519 4.626602 10.893242 10.000722 21 22 23 24 25 21 C 0.000000 22 C 6.829424 0.000000 23 C 4.713162 8.822862 0.000000 24 C 7.815447 2.537920 9.737217 0.000000 25 C 2.086972 7.640464 5.231006 7.968314 0.000000 26 C 8.917505 3.035365 11.051377 1.402877 9.143451 27 C 7.919653 3.766439 9.657661 1.403077 7.714504 28 C 9.954372 4.416508 12.138663 2.424503 9.966823 29 C 9.068100 4.950285 10.879325 2.424610 8.669230 30 C 10.025637 5.215756 12.064656 2.800012 9.754408 31 C 11.255637 6.621431 13.323845 4.229328 10.833235 32 H 4.794825 4.236005 4.840828 5.688540 5.922404 33 H 3.252650 3.763318 6.105228 4.577656 3.887589 34 H 2.649063 4.456838 5.153438 5.924497 4.131686 35 H 6.297637 4.863581 5.741091 4.854749 6.446504 36 H 5.964919 5.804039 4.338238 6.371788 6.410815 37 H 6.875216 4.702630 5.954686 5.379274 7.495094 38 H 3.676756 5.578000 5.087417 5.513397 3.139378 39 H 4.575441 7.201776 3.376996 7.304218 4.136879 40 H 4.611766 8.511835 2.163332 9.949844 5.906651 41 H 5.541813 9.383765 2.145451 9.744810 5.234348 42 H 1.080808 6.889364 4.799789 8.197945 3.146937 43 H 7.558623 1.081069 9.793957 2.946649 8.433475 44 H 3.131877 8.475285 5.779014 8.553477 1.081059 45 H 9.109899 2.745802 11.316190 2.163446 9.561083 46 H 7.254094 4.022271 8.733381 2.146480 6.938887 47 H 10.842932 5.084526 13.140589 3.409980 10.914663 48 H 9.361529 5.891441 11.013599 3.410166 8.730250 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791125 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812785 6.127523 8.077200 7.505794 8.383891 33 H 5.690282 4.832207 6.773137 6.067621 6.938382 34 H 6.973417 6.357899 8.186556 7.667421 8.495839 35 H 6.174816 4.652524 7.111905 5.832395 6.968712 36 H 7.656783 6.333028 8.709115 7.565814 8.673107 37 H 6.516066 5.584909 7.613718 6.829623 7.754291 38 H 6.856303 5.120990 7.694538 6.191358 7.408900 39 H 8.699054 6.870086 9.567965 7.933638 9.231415 40 H 11.135128 10.169970 12.358008 11.492373 12.525592 41 H 11.131710 9.360055 12.045599 10.422529 11.726635 42 H 9.235027 8.464916 10.354989 9.672269 10.556906 43 H 2.934246 4.309073 4.265955 5.311109 5.296447 44 H 9.730919 8.148929 10.445499 8.983923 10.106324 45 H 1.085615 3.405967 2.134696 3.876593 3.391148 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877025 1.085311 3.410283 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250129 3.316144 0.000000 34 H 9.856608 2.586998 1.779317 0.000000 35 H 8.208813 3.061826 4.260695 4.715315 0.000000 36 H 9.947948 2.505961 4.735145 4.531407 1.776324 37 H 9.061613 2.488037 4.899692 4.856962 1.774671 38 H 8.570432 4.032744 2.550153 3.470676 3.470068 39 H 10.370777 4.283731 4.506146 4.628508 3.475046 40 H 13.874468 4.519463 6.127198 4.670323 6.485319 41 H 12.857259 5.782258 6.574379 6.174248 5.530613 42 H 11.835410 4.719743 3.649635 2.548350 6.702736 43 H 6.631414 5.175813 4.582205 5.222789 5.926080 44 H 11.089775 6.855886 4.776307 5.183149 7.044049 45 H 4.584500 6.847611 5.920667 7.007329 6.632551 46 H 4.601719 5.549490 4.321329 5.839629 3.811091 47 H 2.670963 8.961083 7.676598 9.037985 8.127323 48 H 2.672963 8.032898 6.545606 8.189666 6.060244 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812268 0.000000 39 H 3.088300 4.639658 2.414606 0.000000 40 H 5.007028 6.211944 6.009322 4.953640 0.000000 41 H 4.482192 6.253619 4.750749 2.505188 4.301125 42 H 6.199947 7.012996 4.499765 5.237895 4.202585 43 H 6.851013 5.680483 6.555428 8.257255 9.353650 44 H 7.085197 8.241497 3.659495 4.497562 6.696777 45 H 7.966043 6.713561 7.401164 9.220212 11.194665 46 H 5.503651 4.984890 4.189159 5.838896 9.392136 47 H 9.694896 8.521787 8.734295 10.631872 13.275100 48 H 7.812984 7.251666 6.267132 7.895847 11.816506 41 42 43 44 45 41 H 0.000000 42 H 6.004481 0.000000 43 H 10.426352 7.552408 0.000000 44 H 5.442949 4.163520 9.270922 0.000000 45 H 11.588508 9.305929 2.292147 10.230845 0.000000 46 H 8.328692 7.862815 4.770709 7.345318 4.296478 47 H 13.103759 11.198869 4.726705 11.402204 2.462741 48 H 10.348067 10.056328 6.330317 8.923103 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864512 0.0631488 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4994853224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4451369518 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 89. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2820 2636. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 89. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1459 484. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000265 -0.000000644 -0.000000382 2 9 0.000000200 -0.000000220 0.000000326 3 9 -0.000000306 0.000000881 0.000000752 4 8 -0.000000195 0.000000366 0.000000185 5 7 0.000000214 -0.000000035 0.000000774 6 7 -0.000000090 -0.000000343 -0.000000461 7 7 0.000000118 0.000000166 0.000001081 8 7 0.000000223 0.000000082 0.000001452 9 7 -0.000000216 -0.000000214 -0.000000930 10 6 -0.000000084 0.000000291 0.000000158 11 6 0.000000072 -0.000000382 -0.000000276 12 6 0.000000185 -0.000000152 0.000000381 13 6 -0.000000095 0.000000294 0.000000454 14 6 -0.000000403 0.000000420 -0.000000478 15 6 0.000000050 -0.000000136 -0.000000584 16 6 0.000000150 0.000000204 0.000000253 17 6 -0.000000253 0.000000702 0.000000421 18 6 0.000000119 -0.000000367 -0.000000549 19 6 -0.000000140 0.000000330 0.000000465 20 6 -0.000000263 0.000000922 0.000000539 21 6 0.000000507 -0.000000079 0.000001155 22 6 0.000000240 -0.000000918 -0.000000728 23 6 -0.000000179 0.000000711 0.000000774 24 6 0.000000050 -0.000000474 -0.000000687 25 6 0.000000417 0.000000287 0.000001330 26 6 0.000000149 -0.000000710 -0.000000903 27 6 -0.000000097 -0.000000103 -0.000000557 28 6 0.000000072 -0.000000703 -0.000001016 29 6 -0.000000223 0.000000016 -0.000000685 30 6 -0.000000134 -0.000000357 -0.000000719 31 6 0.000000030 -0.000000225 -0.000000999 32 1 -0.000000020 -0.000000221 -0.000000295 33 1 0.000000220 -0.000000250 0.000000336 34 1 0.000000344 -0.000000377 0.000000373 35 1 -0.000000379 0.000000433 -0.000000553 36 1 -0.000000378 0.000000467 -0.000000444 37 1 -0.000000323 0.000000169 -0.000000878 38 1 -0.000000041 0.000000386 0.000000471 39 1 -0.000000380 0.000000848 0.000000402 40 1 0.000000073 0.000000190 0.000000579 41 1 -0.000000457 0.000001199 0.000000684 42 1 0.000000478 -0.000000340 0.000001080 43 1 0.000000407 -0.000001120 -0.000000776 44 1 0.000000128 0.000000531 0.000001568 45 1 0.000000258 -0.000001044 -0.000001006 46 1 -0.000000191 0.000000168 -0.000000432 47 1 0.000000164 -0.000000911 -0.000001103 48 1 -0.000000287 0.000000261 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001568 RMS 0.000000545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000058 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 DE= 1.59D-11 DEPred=-2.83D-11 R=-5.62D-01 Trust test=-5.62D-01 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00179 0.00304 0.00365 0.00501 0.00536 Eigenvalues --- 0.00831 0.01006 0.01278 0.01371 0.01511 Eigenvalues --- 0.01815 0.01844 0.01867 0.02039 0.02060 Eigenvalues --- 0.02087 0.02122 0.02131 0.02162 0.02170 Eigenvalues --- 0.02176 0.02185 0.02196 0.02205 0.02207 Eigenvalues --- 0.02223 0.02244 0.02246 0.02254 0.02264 Eigenvalues --- 0.02441 0.02484 0.02510 0.02823 0.03987 Eigenvalues --- 0.04624 0.04902 0.05080 0.05479 0.05642 Eigenvalues --- 0.05672 0.05701 0.05900 0.06517 0.06575 Eigenvalues --- 0.07482 0.07930 0.08319 0.09238 0.12395 Eigenvalues --- 0.14760 0.15027 0.15853 0.15913 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16006 0.16009 Eigenvalues --- 0.16064 0.16087 0.16205 0.16591 0.16994 Eigenvalues --- 0.17288 0.19351 0.20274 0.21925 0.22244 Eigenvalues --- 0.22640 0.22785 0.23405 0.23849 0.24059 Eigenvalues --- 0.24499 0.24601 0.24812 0.24977 0.25013 Eigenvalues --- 0.25135 0.25410 0.25867 0.26188 0.27559 Eigenvalues --- 0.27891 0.28868 0.29601 0.31353 0.31773 Eigenvalues --- 0.32852 0.33109 0.34233 0.34447 0.34463 Eigenvalues --- 0.34605 0.34623 0.34715 0.34851 0.35340 Eigenvalues --- 0.35351 0.35396 0.35447 0.35466 0.35543 Eigenvalues --- 0.35562 0.35902 0.35973 0.36023 0.36225 Eigenvalues --- 0.37019 0.41238 0.41585 0.42403 0.42764 Eigenvalues --- 0.42921 0.44698 0.45254 0.45365 0.46014 Eigenvalues --- 0.46475 0.46930 0.47054 0.47427 0.47656 Eigenvalues --- 0.48137 0.49216 0.49631 0.50432 0.52218 Eigenvalues --- 0.52788 0.53790 0.54921 0.56233 0.60610 Eigenvalues --- 0.65022 0.65136 1.26643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-7.76702870D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40940 0.59060 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 0.00000 2.65922 R6 1.84522 -0.00000 -0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 -0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 -0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 0.00000 2.44919 R11 2.59867 0.00000 -0.00000 0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 -0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 -0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 -0.00000 -0.00000 -0.00000 2.19793 R16 2.94198 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 -0.00000 0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 -0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 -0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 -0.00000 0.00000 2.06987 R22 2.06481 -0.00000 -0.00000 0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 -0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 -0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 -0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 -0.00000 0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 -0.00000 0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 -0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 -0.00000 0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 -0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 -0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 -0.00000 0.00000 -0.00000 2.65105 R41 2.65143 0.00000 -0.00000 0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 -0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 -0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 -0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 -0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 -0.00000 0.00000 2.70102 A1 1.56037 -0.00000 -0.00000 -0.00000 -0.00000 1.56037 A2 1.86159 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 -0.00000 0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 -0.00000 0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 -0.00000 0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 -0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 -0.00000 0.00000 -0.00000 1.90026 A11 1.93694 0.00000 -0.00000 0.00000 0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 -0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 0.00000 1.91769 A15 1.93929 -0.00000 -0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 -0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 -0.00000 0.00000 -0.00000 1.91841 A22 1.90278 -0.00000 -0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 -0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 -0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 -0.00000 0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 -0.00000 0.00000 2.10447 A29 2.03434 0.00000 -0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 -0.00000 0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 -0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 -0.00000 0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 -0.00000 0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 -0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07269 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 -0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 -0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 -0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 0.00000 1.92817 A55 2.14068 -0.00000 -0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 -0.00000 0.00000 -0.00000 1.92203 A58 2.11032 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 -0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 -0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 -0.00000 -0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 -0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 -0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 -0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 -0.00000 -0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 -0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 -0.00000 0.00000 2.07157 A74 2.10450 -0.00000 -0.00000 0.00000 -0.00000 2.10450 A75 2.09019 0.00000 -0.00000 0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 -0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 0.00000 2.10281 A80 2.08956 0.00000 -0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 -0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 -0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D1 0.00527 -0.00000 -0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 -0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 -0.00000 0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 -0.00000 0.00000 -2.84285 D6 -0.75878 0.00000 0.00000 -0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 -0.00000 0.00000 1.35409 D8 3.00362 -0.00000 -0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 -0.00000 0.00000 0.00000 0.01504 D10 -1.01686 -0.00000 -0.00000 0.00000 -0.00000 -1.01686 D11 1.05958 -0.00000 -0.00000 0.00000 -0.00000 1.05958 D12 3.12965 -0.00000 -0.00000 0.00000 -0.00000 3.12965 D13 1.93617 0.00000 -0.00000 0.00000 -0.00000 1.93617 D14 -2.27056 -0.00000 -0.00000 0.00000 -0.00000 -2.27056 D15 -0.20050 -0.00000 -0.00000 0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 -0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 -0.00000 0.00000 0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 -0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 -0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 -0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 -0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 -0.00000 0.00000 -0.91612 D31 1.23793 -0.00000 0.00000 -0.00000 0.00000 1.23793 D32 -2.99482 0.00000 0.00000 -0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 -0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 0.00000 0.00000 -0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 -0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 -0.00000 0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 -0.00000 -0.00000 0.00000 -0.00000 -2.94568 D42 -2.98288 0.00000 -0.00000 0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 -0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 -0.00000 -0.00000 0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 -0.00000 -0.00000 0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 -0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 -0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 -0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 -0.00000 -0.00000 -0.00000 -1.04854 D58 3.13723 -0.00000 -0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 -0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 -0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 -0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 -0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 -0.00000 0.00000 1.88658 D64 -1.23760 0.00000 -0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23445 0.00000 0.00000 -0.00000 -0.00000 -2.23445 D66 0.92455 -0.00000 -0.00000 -0.00000 -0.00000 0.92455 D67 -0.14731 0.00000 0.00000 -0.00000 -0.00000 -0.14731 D68 3.01169 -0.00000 -0.00000 -0.00000 -0.00000 3.01169 D69 -0.00364 0.00000 0.00000 -0.00000 0.00000 -0.00364 D70 3.12959 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 -0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 -0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 -0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 -0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 0.00000 0.00114 D82 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 -0.00000 0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 -0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00001 -0.00000 0.00001 -3.12476 D87 3.12872 -0.00000 -0.00000 -0.00000 -0.00000 3.12872 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95828 0.00000 0.00005 0.00000 0.00006 -2.95822 D90 0.18617 0.00000 0.00005 0.00000 0.00006 0.18623 D91 0.20047 0.00000 0.00006 -0.00000 0.00006 0.20053 D92 -2.93826 0.00000 0.00006 -0.00000 0.00006 -2.93821 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 -0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 -0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00001 0.00000 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 -0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00001 0.00000 0.00001 -3.11829 D105 3.13129 -0.00000 -0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 -0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 -0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 -0.00000 0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 -0.00000 0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 -0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 -0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 -0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13818 0.00000 0.00000 -0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 -0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 -0.00000 0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 -0.00000 0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 -0.00000 0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 -0.00000 0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.518623D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666349 2.622482 2 9 0 -3.555397 -0.966407 1.769296 3 9 0 -6.962339 -0.892107 -1.447329 4 8 0 -0.771059 0.250103 -1.225938 5 7 0 -2.107285 1.983595 0.748224 6 7 0 1.548476 -1.080828 0.259656 7 7 0 -1.831399 2.689220 -0.369669 8 7 0 -3.692632 3.487778 0.625278 9 7 0 8.589016 0.983232 -1.724631 10 6 0 -1.492579 -0.226755 -0.115884 11 6 0 -0.878227 -1.597558 0.293011 12 6 0 -1.353531 0.788752 1.046292 13 6 0 -2.971504 -0.419543 -0.464817 14 6 0 -0.803507 -2.546904 -0.904048 15 6 0 0.481440 -1.427271 0.908638 16 6 0 -3.932298 -0.775420 0.481626 17 6 0 -3.422679 -0.232980 -1.772410 18 6 0 2.645159 -0.978012 1.082926 19 6 0 -5.275447 -0.939930 0.183828 20 6 0 -4.760322 -0.388431 -2.123520 21 6 0 -3.225102 2.461883 1.316278 22 6 0 2.398284 -1.257588 2.404486 23 6 0 -5.667546 -0.739279 -1.133402 24 6 0 3.930253 -0.573914 0.500099 25 6 0 -2.810312 3.580032 -0.396364 26 6 0 5.129164 -0.655855 1.223951 27 6 0 3.962949 -0.088738 -0.816016 28 6 0 6.328588 -0.255217 0.657057 29 6 0 5.157635 0.313123 -1.393424 30 6 0 6.348405 0.233661 -0.657670 31 6 0 7.583534 0.646737 -1.246546 32 1 0 -1.543338 -2.020638 1.053520 33 1 0 -0.298602 1.051320 1.156141 34 1 0 -1.723736 0.385130 1.987496 35 1 0 -0.125568 -2.143523 -1.657497 36 1 0 -1.792202 -2.676841 -1.352162 37 1 0 -0.433344 -3.525591 -0.587628 38 1 0 -0.968634 1.203502 -1.299704 39 1 0 -2.689897 0.035168 -2.525502 40 1 0 -5.988764 -1.212163 0.953031 41 1 0 -5.102126 -0.241725 -3.142308 42 1 0 -3.647401 2.040625 2.217584 43 1 0 3.080204 -1.234551 3.243035 44 1 0 -2.879190 4.322344 -1.179254 45 1 0 5.130929 -1.048395 2.236112 46 1 0 3.033763 -0.031044 -1.373127 47 1 0 7.253811 -0.322627 1.220367 48 1 0 5.177845 0.690797 -2.410786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559714 4.266599 6.299652 0.000000 5 N 4.998820 3.441239 6.054887 2.947509 0.000000 6 N 2.562493 5.323685 8.682360 3.059184 4.795204 7 N 5.880289 4.572849 6.349315 2.794067 1.350446 8 N 7.090417 4.600802 5.845518 4.737629 2.188837 9 N 9.348664 12.786532 15.666475 9.401977 11.023911 10 C 3.819915 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595660 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149414 6.400369 2.815655 4.995524 15 C 1.750865 4.153214 7.826036 2.989775 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318721 17 C 6.226161 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238440 9.935471 4.302286 5.609712 19 C 6.538954 2.339440 2.347033 4.867560 4.347734 20 C 7.382439 4.115813 2.357923 4.138551 4.572966 21 C 5.876636 3.473829 5.731815 4.168592 1.341998 22 C 1.713969 5.994545 10.128737 5.049539 5.792118 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602623 11.069882 5.075485 6.561577 25 C 7.021416 5.090711 6.192244 3.991888 2.086369 26 C 4.708572 8.707207 12.385314 6.452546 7.717462 27 C 4.964609 7.998730 10.972962 4.763789 6.602209 28 C 6.082430 9.971761 13.471555 7.362472 8.728376 29 C 6.284087 9.357186 12.179871 5.931394 7.756043 30 C 6.762601 10.267211 13.381585 7.142126 8.748572 31 C 8.187966 11.652181 14.628423 8.364027 9.983900 32 H 2.799622 2.381622 6.073994 3.308868 4.055259 33 H 3.260595 3.879935 7.413525 2.557238 2.075300 34 H 3.274413 2.286754 6.393146 3.354398 2.058640 35 H 4.394226 4.989212 6.953535 2.516415 5.171827 36 H 4.824112 3.972145 5.470343 3.102525 5.121578 37 H 3.893252 4.674583 7.092397 3.844132 5.910813 38 H 5.154298 4.562741 6.351210 0.976446 2.469631 39 H 6.420029 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599296 4.761566 5.390488 42 H 5.764207 3.041655 5.746418 4.830854 2.129372 43 H 2.451573 6.802574 11.089160 6.083432 6.594740 44 H 7.967115 6.092790 6.628308 4.585798 3.127419 45 H 4.443003 8.699248 12.642757 6.964579 7.987398 46 H 4.885012 7.359807 10.033394 3.818033 5.915174 47 H 6.789381 10.842267 14.475490 8.408981 9.652549 48 H 7.107214 9.822878 12.280794 6.081737 8.045110 6 7 8 9 10 6 N 0.000000 7 N 5.102242 0.000000 8 N 6.962403 2.256502 0.000000 9 N 7.600457 10.645721 12.752792 0.000000 10 C 3.180956 2.946543 4.380332 10.280598 0.000000 11 C 2.481331 4.441188 5.821677 10.017986 1.556832 12 C 3.540588 2.417661 3.596303 10.323278 1.549594 13 C 4.625189 3.312598 4.120133 11.713264 1.531712 14 C 3.005895 5.362753 6.863182 10.067508 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493763 4.140316 4.272345 12.835254 2.571047 17 C 5.436958 3.610970 4.434617 12.073205 2.543502 18 C 1.375158 5.966422 7.766615 6.859905 4.372917 19 C 6.825799 5.033742 4.722794 14.126717 3.861158 20 C 6.779371 4.596359 4.870405 13.425551 3.838605 21 C 6.037739 2.199207 1.322319 12.288488 3.504497 22 C 2.313810 6.415875 7.923594 7.771490 4.749073 23 C 7.357189 5.201338 4.986106 14.372410 4.327629 24 C 2.446966 6.678412 8.638368 5.392420 5.468735 25 C 6.415061 1.323830 1.353053 11.766577 4.038157 26 C 3.732533 7.885341 9.764845 4.832320 6.769547 27 C 2.823295 6.441332 8.571856 4.834790 5.502002 28 C 4.867138 8.735517 10.697470 3.509377 7.859319 29 C 4.207351 7.452551 9.616695 3.511854 6.793300 30 C 5.060503 8.545286 10.632857 2.592412 7.873153 31 C 6.455621 9.673759 11.778249 1.163095 9.187883 32 H 3.327578 4.928612 5.928365 10.927303 2.141985 33 H 2.959973 2.712984 4.211601 9.343086 2.162661 34 H 3.980180 3.297977 3.919007 10.976816 2.202735 35 H 2.758118 5.284294 7.046031 9.258784 2.814123 36 H 4.037987 5.455404 6.747179 11.013835 2.760630 37 H 3.259196 6.373848 7.828246 10.150135 3.496690 38 H 3.739734 1.953634 4.042726 9.569627 1.929140 39 H 5.192914 3.525426 4.780524 11.346987 2.703412 40 H 7.570204 5.852693 5.241097 14.983368 4.725388 41 H 7.517177 5.193806 5.485488 13.818745 4.710446 42 H 6.369779 3.226828 2.152147 12.899188 3.902479 43 H 3.357138 7.250618 8.661660 7.742304 5.762667 44 H 7.132247 2.102471 2.148144 11.956875 4.873165 45 H 4.091627 8.320690 10.051213 5.636786 7.076570 46 H 2.444198 5.663618 7.849849 5.658016 4.701780 47 H 5.835125 9.702601 11.605943 3.487270 8.848395 48 H 4.841718 7.568973 9.783974 3.491764 7.113581 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482001 17 C 3.549968 3.642855 1.395767 3.601160 4.884311 18 C 3.663611 4.371763 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874843 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396944 5.990151 5.387963 22 C 3.912727 4.484229 6.145718 4.781234 2.437343 23 C 5.070392 5.069189 2.796047 5.194130 6.515619 24 C 4.920591 5.483936 6.970592 5.317218 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132841 26 C 6.151601 6.644079 8.278201 6.580352 4.721848 27 C 5.190709 5.701153 6.951217 5.363715 4.109381 28 C 7.339794 7.762494 9.368955 7.652167 5.968764 29 C 6.551823 6.969485 8.214744 6.629816 5.495021 30 C 7.515408 7.907681 9.344762 7.677375 6.295498 31 C 8.888671 9.227588 10.637522 8.981041 7.706235 32 H 1.095328 2.815803 2.628404 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051480 35 H 2.160799 4.173320 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728332 39 H 3.727192 3.887349 2.128965 3.585342 4.897901 40 H 5.167373 5.049529 3.426718 5.667201 6.473931 41 H 5.610795 5.714737 3.426387 5.366729 6.999421 42 H 4.960714 2.863730 3.701964 6.235201 5.548600 43 H 4.950110 5.345787 7.143919 5.831276 3.498589 44 H 6.420019 4.446006 4.796294 7.181278 6.979341 45 H 6.339336 6.843902 8.563872 6.879220 4.850102 46 H 4.531406 5.076810 6.085984 4.612399 3.697331 47 H 8.283445 8.680541 10.363701 8.624437 6.868946 48 H 7.015916 7.390524 8.451718 6.966314 6.128703 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417148 4.103817 6.807885 4.130216 4.723705 22 C 6.633713 7.237395 1.373183 7.994897 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865155 7.703645 1.467805 9.218401 9.079861 25 C 4.582541 4.099702 7.261282 5.181078 4.747031 26 C 9.092604 9.071440 2.508776 10.460330 10.444090 27 C 8.030588 7.448691 2.476563 9.331248 8.825806 28 C 10.275562 10.049378 3.777757 11.633847 11.432991 29 C 9.344925 8.606024 3.756578 10.625774 9.969508 30 C 10.392743 9.845531 4.267535 11.713214 11.222278 31 C 11.731304 11.053829 5.696823 13.035216 12.418189 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576210 5.447885 5.721539 34 H 2.914149 4.171972 4.665152 4.198053 5.169110 35 H 4.575887 3.812389 4.067587 5.600033 4.977797 36 H 3.399734 2.967746 5.339086 4.184390 3.826428 37 H 4.577054 4.602294 4.331061 5.543171 5.560888 38 H 3.984040 2.882580 4.847208 5.034264 4.194022 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320365 4.597807 7.070779 3.958586 5.097459 43 H 7.550588 8.273169 2.218366 8.902947 9.538851 44 H 5.463951 4.625817 7.983086 5.940670 5.159621 45 H 9.235520 9.481422 2.741140 10.607371 10.829534 46 H 7.247083 6.471927 2.660819 8.502539 7.838277 47 H 11.219616 11.088380 4.657047 12.587207 12.470978 48 H 9.670085 8.673517 4.626602 10.893237 10.000721 21 22 23 24 25 21 C 0.000000 22 C 6.829432 0.000000 23 C 4.713162 8.822863 0.000000 24 C 7.815454 2.537919 9.737218 0.000000 25 C 2.086972 7.640471 5.231009 7.968320 0.000000 26 C 8.917544 3.035367 11.051381 1.402877 9.143491 27 C 7.919623 3.766434 9.657659 1.403077 7.714470 28 C 9.954406 4.416508 12.138669 2.424502 9.966860 29 C 9.068073 4.950280 10.879324 2.424609 8.669198 30 C 10.025641 5.215753 12.064659 2.800011 9.754412 31 C 11.255640 6.621427 13.323849 4.229328 10.833238 32 H 4.794827 4.236005 4.840826 5.688540 5.922405 33 H 3.252650 3.763325 6.105228 4.577663 3.887588 34 H 2.649063 4.456844 5.153439 5.924501 4.131686 35 H 6.297635 4.863581 5.741088 4.854748 6.446501 36 H 5.964918 5.804038 4.338236 6.371787 6.410815 37 H 6.875217 4.702627 5.954684 5.379268 7.495093 38 H 3.676755 5.578004 5.087419 5.513402 3.139377 39 H 4.575442 7.201777 3.376996 7.304221 4.136882 40 H 4.611766 8.511836 2.163332 9.949845 5.906654 41 H 5.541814 9.383766 2.145451 9.744812 5.234353 42 H 1.080808 6.889372 4.799787 8.197952 3.146937 43 H 7.558631 1.081069 9.793959 2.946646 8.433481 44 H 3.131877 8.475292 5.779019 8.553484 1.081059 45 H 9.109962 2.745808 11.316194 2.163446 9.561149 46 H 7.254032 4.022264 8.733375 2.146481 6.938814 47 H 10.842984 5.084528 13.140597 3.409980 10.914720 48 H 9.361478 5.891435 11.013597 3.410165 8.730190 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812779 6.127528 8.077197 7.505799 8.383892 33 H 5.690316 4.832180 6.773165 6.067598 6.938384 34 H 6.973442 6.357879 8.186577 7.667404 8.495841 35 H 6.174797 4.652549 7.111891 5.832417 6.968715 36 H 7.656765 6.333048 8.709101 7.565833 8.673109 37 H 6.516034 5.584936 7.613692 6.829647 7.754289 38 H 6.856325 5.120972 7.694558 6.191343 7.408904 39 H 8.699060 6.870085 9.567972 7.933639 9.231419 40 H 11.135134 10.169966 12.358013 11.492370 12.525594 41 H 11.131713 9.360055 12.045604 10.422531 11.726640 42 H 9.235064 8.464889 10.355022 9.672244 10.556909 43 H 2.934250 4.309063 4.265955 5.311099 5.296441 44 H 9.730961 8.148893 10.445538 8.983890 10.106329 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250131 3.316146 0.000000 34 H 9.856609 2.587001 1.779317 0.000000 35 H 8.208818 3.061827 4.260695 4.715315 0.000000 36 H 9.947952 2.505961 4.735146 4.531408 1.776324 37 H 9.061613 2.488038 4.899693 4.856964 1.774671 38 H 8.570436 4.032744 2.550152 3.470676 3.470065 39 H 10.370782 4.283729 4.506147 4.628509 3.475041 40 H 13.874469 4.519463 6.127198 4.670323 6.485318 41 H 12.857264 5.782255 6.574380 6.174249 5.530608 42 H 11.835413 4.719744 3.649635 2.548350 6.702734 43 H 6.631407 5.175814 4.582212 5.222795 5.926080 44 H 11.089779 6.855888 4.776306 5.183149 7.044045 45 H 4.584501 6.847600 5.920722 7.007371 6.632516 46 H 4.601719 5.549500 4.321270 5.839588 3.811142 47 H 2.670963 8.961077 7.676639 9.038017 8.127300 48 H 2.672963 8.032907 6.545565 8.189636 6.060281 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088296 4.639654 2.414609 0.000000 40 H 5.007027 6.211945 6.009323 4.953640 0.000000 41 H 4.482188 6.253614 4.750751 2.505188 4.301126 42 H 6.199945 7.012997 4.499764 5.237894 4.202583 43 H 6.851013 5.680481 6.555431 8.257256 9.353652 44 H 7.085197 8.241496 3.659495 4.497565 6.696780 45 H 7.966009 6.713505 7.401197 9.220218 11.194673 46 H 5.503691 4.984947 4.189114 5.838890 9.392127 47 H 9.694874 8.521747 8.734324 10.631880 13.275109 48 H 7.813016 7.251708 6.267103 7.895846 11.816500 41 42 43 44 45 41 H 0.000000 42 H 6.004481 0.000000 43 H 10.426353 7.552417 0.000000 44 H 5.442954 4.163520 9.270928 0.000000 45 H 11.588509 9.305991 2.292165 10.230913 0.000000 46 H 8.328690 7.862758 4.770696 7.345242 4.296478 47 H 13.103765 11.198920 4.726709 11.402264 2.462743 48 H 10.348069 10.056282 6.330304 8.923038 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864514 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993041899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449558042 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2143 1030. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2810 2463. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000286 -0.000000826 -0.000000518 2 9 0.000000195 -0.000000210 0.000000287 3 9 -0.000000280 0.000000894 0.000000777 4 8 -0.000000156 0.000000361 0.000000204 5 7 0.000000192 -0.000000044 0.000000915 6 7 -0.000000138 -0.000000251 -0.000000496 7 7 0.000000239 0.000000261 0.000000962 8 7 0.000000401 0.000000069 0.000001556 9 7 -0.000000217 -0.000000231 -0.000000939 10 6 -0.000000069 0.000000131 0.000000174 11 6 -0.000000060 -0.000000033 -0.000000281 12 6 0.000000211 -0.000000230 0.000000388 13 6 -0.000000085 0.000000346 0.000000321 14 6 -0.000000307 0.000000307 -0.000000541 15 6 0.000000123 -0.000000206 -0.000000492 16 6 0.000000052 0.000000170 0.000000348 17 6 -0.000000246 0.000000712 0.000000471 18 6 0.000000049 -0.000000541 -0.000000673 19 6 -0.000000057 0.000000334 0.000000523 20 6 -0.000000316 0.000000910 0.000000592 21 6 0.000000358 -0.000000102 0.000001092 22 6 0.000000244 -0.000000787 -0.000000560 23 6 -0.000000190 0.000000712 0.000000651 24 6 0.000000113 -0.000000442 -0.000000664 25 6 0.000000187 0.000000274 0.000001307 26 6 0.000000159 -0.000000715 -0.000000866 27 6 -0.000000158 -0.000000109 -0.000000610 28 6 0.000000055 -0.000000653 -0.000000969 29 6 -0.000000109 -0.000000039 -0.000000660 30 6 -0.000000049 -0.000000316 -0.000000837 31 6 -0.000000065 -0.000000235 -0.000000934 32 1 0.000000013 -0.000000183 -0.000000292 33 1 0.000000272 -0.000000280 0.000000334 34 1 0.000000331 -0.000000399 0.000000365 35 1 -0.000000399 0.000000423 -0.000000520 36 1 -0.000000379 0.000000479 -0.000000425 37 1 -0.000000340 0.000000179 -0.000000857 38 1 -0.000000077 0.000000411 0.000000468 39 1 -0.000000357 0.000000856 0.000000412 40 1 0.000000060 0.000000188 0.000000562 41 1 -0.000000462 0.000001202 0.000000683 42 1 0.000000503 -0.000000306 0.000001047 43 1 0.000000387 -0.000001087 -0.000000755 44 1 0.000000168 0.000000526 0.000001562 45 1 0.000000248 -0.000000981 -0.000001010 46 1 -0.000000204 0.000000113 -0.000000437 47 1 0.000000167 -0.000000880 -0.000001102 48 1 -0.000000293 0.000000228 -0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001562 RMS 0.000000540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000020 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 33 DE= -1.77D-11 DEPred=-3.52D-11 R= 5.04D-01 Trust test= 5.04D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00140 0.00320 0.00368 0.00518 0.00539 Eigenvalues --- 0.00837 0.01009 0.01306 0.01373 0.01511 Eigenvalues --- 0.01816 0.01847 0.01866 0.02039 0.02060 Eigenvalues --- 0.02087 0.02122 0.02130 0.02162 0.02169 Eigenvalues --- 0.02176 0.02185 0.02196 0.02205 0.02207 Eigenvalues --- 0.02223 0.02243 0.02246 0.02254 0.02264 Eigenvalues --- 0.02441 0.02487 0.02510 0.02824 0.03987 Eigenvalues --- 0.04621 0.04905 0.05078 0.05476 0.05645 Eigenvalues --- 0.05672 0.05701 0.05902 0.06526 0.06594 Eigenvalues --- 0.07477 0.07936 0.08326 0.09238 0.12404 Eigenvalues --- 0.14757 0.15005 0.15862 0.15924 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16006 0.16008 Eigenvalues --- 0.16064 0.16085 0.16216 0.16610 0.16989 Eigenvalues --- 0.17290 0.19324 0.20279 0.21929 0.22272 Eigenvalues --- 0.22649 0.22826 0.23427 0.23852 0.24081 Eigenvalues --- 0.24498 0.24617 0.24811 0.24981 0.25015 Eigenvalues --- 0.25137 0.25416 0.25868 0.26180 0.27565 Eigenvalues --- 0.27883 0.28887 0.29603 0.31348 0.31786 Eigenvalues --- 0.32844 0.33128 0.34234 0.34447 0.34463 Eigenvalues --- 0.34603 0.34621 0.34721 0.34853 0.35340 Eigenvalues --- 0.35352 0.35396 0.35444 0.35467 0.35541 Eigenvalues --- 0.35561 0.35903 0.35967 0.36024 0.36230 Eigenvalues --- 0.37015 0.41221 0.41578 0.42400 0.42771 Eigenvalues --- 0.42919 0.44705 0.45268 0.45370 0.46001 Eigenvalues --- 0.46476 0.46960 0.47048 0.47431 0.47643 Eigenvalues --- 0.48155 0.49223 0.49634 0.50467 0.52189 Eigenvalues --- 0.52785 0.53784 0.54956 0.56238 0.60624 Eigenvalues --- 0.65117 0.65128 1.26647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-7.96046836D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79820 0.20180 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 -0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 -0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 -0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 -0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 -0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 -0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 -0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 -0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 -0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 -0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 -0.00000 0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 -0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 -0.00000 0.00000 -0.00000 2.64938 R50 2.05109 0.00000 -0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 -0.00000 0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 -0.00000 0.00000 1.56037 A2 1.86160 0.00000 -0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 -0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 -0.00000 0.00000 0.00000 2.26842 A6 1.95712 -0.00000 0.00000 -0.00000 0.00000 1.95712 A7 1.78977 -0.00000 -0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 -0.00000 0.00000 -0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 0.00000 0.00000 1.92265 A13 1.90713 0.00000 0.00000 -0.00000 0.00000 1.90713 A14 1.91769 -0.00000 -0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 -0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 0.00000 0.00000 1.85755 A18 1.92500 0.00000 -0.00000 0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 -0.00000 0.00000 0.00000 1.91059 A20 1.88478 0.00000 -0.00000 0.00000 0.00000 1.88478 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 0.00000 0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 -0.00000 0.00000 -0.00000 1.92875 A32 1.92375 0.00000 -0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 0.00000 1.89491 A36 1.98368 0.00000 -0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 0.00000 -0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 0.00000 -0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 -0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 -0.00000 0.00000 -0.00000 2.00156 A46 2.07270 0.00000 -0.00000 0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 0.00000 2.11215 A50 2.12185 0.00000 -0.00000 0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 -0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 -0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 -0.00000 -0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 0.00000 1.92203 A58 2.11033 0.00000 -0.00000 0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 -0.00000 0.00000 2.25076 A60 2.06930 0.00000 -0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 -0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 -0.00000 0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 -0.00000 0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 -0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 0.00000 2.09853 A71 2.07661 0.00000 -0.00000 0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 0.00000 2.10711 A73 2.07157 0.00000 -0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 0.00000 2.09081 A79 2.10281 -0.00000 -0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 -0.00000 0.00000 0.00000 2.08956 A81 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 0.00000 2.09596 A84 3.14069 0.00000 0.00000 -0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 -0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 -0.00000 0.00000 3.12487 D5 -2.84285 0.00000 -0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 -0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 -0.00000 -0.00000 -0.00000 3.00362 D9 0.01504 -0.00000 -0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 -0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 -0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 0.00000 3.12965 D13 1.93617 -0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27056 0.00000 0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 -0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 -0.00000 0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 -0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 -0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 -0.00000 0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 -0.00000 0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 -0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 -0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 0.00000 -0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 -0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 -0.00000 -0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 -0.00000 -0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 -0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 -0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 -0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 -0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 -0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 0.00000 -0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 -0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 -0.00000 0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 -0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 -0.00000 0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 0.00000 -3.07542 D57 -1.04854 0.00000 0.00000 -0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 -0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 -0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 -0.00000 -0.00000 -0.00000 1.88658 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23445 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92455 -0.00000 0.00000 -0.00000 -0.00000 0.92455 D67 -0.14731 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01169 -0.00000 0.00000 -0.00000 -0.00000 3.01169 D69 -0.00364 -0.00000 -0.00000 0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 -0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 -0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 0.00000 0.01663 D75 0.00258 0.00000 -0.00000 0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 -0.00000 0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 -0.00000 0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 -0.00000 0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 -0.00000 0.00000 -0.00000 -3.13572 D81 0.00114 -0.00000 -0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 -0.00000 0.00000 3.13549 D84 -0.00693 0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 -0.00000 0.00000 -0.00000 -3.12476 D87 3.12872 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D89 -2.95822 -0.00000 -0.00001 -0.00000 -0.00001 -2.95823 D90 0.18623 -0.00000 -0.00001 -0.00000 -0.00001 0.18621 D91 0.20053 -0.00000 -0.00001 0.00000 -0.00001 0.20052 D92 -2.93821 -0.00000 -0.00001 0.00000 -0.00001 -2.93822 D93 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 -0.00000 0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00000 0.00000 -0.00000 0.02616 D103 0.00902 0.00000 -0.00000 -0.00000 -0.00000 0.00902 D104 -3.11829 -0.00000 -0.00000 0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 -0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 -0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 0.00000 -0.00000 -3.13920 D111 3.12314 -0.00000 0.00000 -0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 -0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 -0.00000 -3.13817 D115 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 -0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.679847D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666348 2.622481 2 9 0 -3.555398 -0.966410 1.769294 3 9 0 -6.962338 -0.892106 -1.447333 4 8 0 -0.771058 0.250107 -1.225936 5 7 0 -2.107288 1.983594 0.748228 6 7 0 1.548476 -1.080829 0.259655 7 7 0 -1.831401 2.689222 -0.369663 8 7 0 -3.692635 3.487777 0.625285 9 7 0 8.589018 0.983225 -1.724634 10 6 0 -1.492579 -0.226753 -0.115883 11 6 0 -0.878226 -1.597557 0.293009 12 6 0 -1.353532 0.788751 1.046295 13 6 0 -2.971504 -0.419542 -0.464817 14 6 0 -0.803506 -2.546901 -0.904051 15 6 0 0.481441 -1.427270 0.908637 16 6 0 -3.932299 -0.775421 0.481624 17 6 0 -3.422678 -0.232977 -1.772410 18 6 0 2.645159 -0.978011 1.082926 19 6 0 -5.275447 -0.939931 0.183825 20 6 0 -4.760321 -0.388427 -2.123521 21 6 0 -3.225105 2.461880 1.316283 22 6 0 2.398284 -1.257586 2.404486 23 6 0 -5.667545 -0.739278 -1.133405 24 6 0 3.930254 -0.573914 0.500098 25 6 0 -2.810315 3.580032 -0.396357 26 6 0 5.129163 -0.655841 1.223956 27 6 0 3.962953 -0.088753 -0.816022 28 6 0 6.328587 -0.255205 0.657061 29 6 0 5.157639 0.313106 -1.393431 30 6 0 6.348406 0.233658 -0.657672 31 6 0 7.583535 0.646732 -1.246548 32 1 0 -1.543337 -2.020639 1.053518 33 1 0 -0.298604 1.051320 1.156145 34 1 0 -1.723738 0.385127 1.987497 35 1 0 -0.125568 -2.143519 -1.657499 36 1 0 -1.792201 -2.676838 -1.352165 37 1 0 -0.433343 -3.525588 -0.587632 38 1 0 -0.968634 1.203506 -1.299700 39 1 0 -2.689896 0.035173 -2.525502 40 1 0 -5.988764 -1.212167 0.953027 41 1 0 -5.102124 -0.241720 -3.142310 42 1 0 -3.647403 2.040621 2.217588 43 1 0 3.080203 -1.234548 3.243035 44 1 0 -2.879193 4.322345 -1.179246 45 1 0 5.130927 -1.048369 2.236121 46 1 0 3.033768 -0.031069 -1.373137 47 1 0 7.253808 -0.322605 1.220375 48 1 0 5.177850 0.690769 -2.410797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559712 4.266599 6.299651 0.000000 5 N 4.998818 3.441239 6.054887 2.947510 0.000000 6 N 2.562493 5.323686 8.682360 3.059184 4.795206 7 N 5.880287 4.572849 6.349314 2.794067 1.350446 8 N 7.090415 4.600801 5.845518 4.737630 2.188836 9 N 9.348665 12.786534 15.666475 9.401978 11.023917 10 C 3.819914 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595659 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952127 4.149414 6.400368 2.815655 4.995524 15 C 1.750865 4.153214 7.826036 2.989774 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238441 9.935471 4.302285 5.609713 19 C 6.538955 2.339440 2.347033 4.867559 4.347733 20 C 7.382439 4.115813 2.357923 4.138550 4.572966 21 C 5.876635 3.473829 5.731815 4.168593 1.341998 22 C 1.713969 5.994546 10.128738 5.049538 5.792117 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602625 11.069883 5.075485 6.561580 25 C 7.021414 5.090710 6.192243 3.991888 2.086369 26 C 4.708572 8.707207 12.385314 6.452544 7.717458 27 C 4.964609 7.998734 10.972962 4.763792 6.602221 28 C 6.082430 9.971762 13.471555 7.362471 8.728374 29 C 6.284087 9.357190 12.179872 5.931397 7.756055 30 C 6.762601 10.267213 13.381585 7.142127 8.748577 31 C 8.187967 11.652183 14.628423 8.364028 9.983906 32 H 2.799622 2.381622 6.073995 3.308868 4.055259 33 H 3.260593 3.879935 7.413525 2.557238 2.075300 34 H 3.274412 2.286754 6.393146 3.354398 2.058640 35 H 4.394227 4.989211 6.953534 2.516415 5.171827 36 H 4.824113 3.972144 5.470342 3.102526 5.121577 37 H 3.893254 4.674582 7.092397 3.844133 5.910813 38 H 5.154296 4.562741 6.351210 0.976446 2.469632 39 H 6.420029 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599297 4.761566 5.390487 42 H 5.764206 3.041655 5.746419 4.830855 2.129372 43 H 2.451573 6.802574 11.089160 6.083430 6.594738 44 H 7.967113 6.092789 6.628306 4.585798 3.127419 45 H 4.443003 8.699246 12.642757 6.964575 7.987388 46 H 4.885012 7.359813 10.033395 3.818040 5.915193 47 H 6.789381 10.842266 14.475490 8.408978 9.652543 48 H 7.107215 9.822883 12.280795 6.081743 8.045127 6 7 8 9 10 6 N 0.000000 7 N 5.102244 0.000000 8 N 6.962405 2.256502 0.000000 9 N 7.600457 10.645728 12.752800 0.000000 10 C 3.180957 2.946543 4.380332 10.280600 0.000000 11 C 2.481331 4.441188 5.821677 10.017986 1.556832 12 C 3.540591 2.417661 3.596303 10.323283 1.549594 13 C 4.625190 3.312597 4.120133 11.713265 1.531712 14 C 3.005894 5.362753 6.863182 10.067505 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493764 4.140315 4.272345 12.835256 2.571047 17 C 5.436958 3.610970 4.434617 12.073205 2.543502 18 C 1.375158 5.966423 7.766616 6.859905 4.372918 19 C 6.825799 5.033741 4.722793 14.126718 3.861158 20 C 6.779371 4.596358 4.870406 13.425550 3.838605 21 C 6.037742 2.199207 1.322319 12.288495 3.504497 22 C 2.313810 6.415874 7.923592 7.771490 4.749072 23 C 7.357189 5.201337 4.986106 14.372410 4.327629 24 C 2.446966 6.678414 8.638370 5.392421 5.468736 25 C 6.415063 1.323830 1.353053 11.766585 4.038157 26 C 3.732534 7.885336 9.764840 4.832320 6.769546 27 C 2.823294 6.441344 8.571870 4.834790 5.502005 28 C 4.867139 8.735515 10.697467 3.509378 7.859318 29 C 4.207351 7.452564 9.616709 3.511854 6.793303 30 C 5.060503 8.545291 10.632863 2.592412 7.873155 31 C 6.455621 9.673765 11.778256 1.163095 9.187885 32 H 3.327577 4.928611 5.928364 10.927303 2.141985 33 H 2.959976 2.712984 4.211601 9.343091 2.162661 34 H 3.980183 3.297977 3.919007 10.976820 2.202735 35 H 2.758117 5.284294 7.046031 9.258782 2.814123 36 H 4.037986 5.455404 6.747179 11.013833 2.760630 37 H 3.259195 6.373848 7.828246 10.150132 3.496690 38 H 3.739735 1.953634 4.042727 9.569630 1.929140 39 H 5.192914 3.525426 4.780525 11.346986 2.703412 40 H 7.570205 5.852692 5.241096 14.983369 4.725388 41 H 7.517177 5.193805 5.485488 13.818744 4.710446 42 H 6.369781 3.226828 2.152147 12.899194 3.902479 43 H 3.357138 7.250615 8.661657 7.742306 5.762666 44 H 7.132250 2.102471 2.148145 11.956883 4.873165 45 H 4.091629 8.320680 10.051201 5.636786 7.076567 46 H 2.444196 5.663639 7.849870 5.658017 4.701786 47 H 5.835126 9.702595 11.605936 3.487270 8.848393 48 H 4.841717 7.568993 9.783995 3.491764 7.113586 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371764 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822767 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799371 2.524884 3.396944 5.990151 5.387963 22 C 3.912727 4.484228 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483939 6.970592 5.317217 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132841 26 C 6.151602 6.644076 8.278200 6.580356 4.721848 27 C 5.190708 5.701162 6.951220 5.363709 4.109380 28 C 7.339795 7.762493 9.368954 7.652169 5.968764 29 C 6.551822 6.969494 8.214746 6.629810 5.495021 30 C 7.515408 7.907685 9.344763 7.677373 6.295498 31 C 8.888671 9.227593 10.637523 8.981039 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051481 35 H 2.160799 4.173320 3.534676 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413268 2.709761 3.774832 3.728331 39 H 3.727192 3.887349 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667200 6.473932 41 H 5.610795 5.714737 3.426387 5.366729 6.999421 42 H 4.960714 2.863730 3.701964 6.235201 5.548601 43 H 4.950110 5.345785 7.143918 5.831277 3.498589 44 H 6.420019 4.446006 4.796293 7.181278 6.979341 45 H 6.339338 6.843895 8.563870 6.879228 4.850103 46 H 4.531404 5.076825 6.085988 4.612388 3.697329 47 H 8.283446 8.680537 10.363700 8.624441 6.868946 48 H 7.015915 7.390537 8.451722 6.966305 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417148 4.103817 6.807886 4.130216 4.723706 22 C 6.633713 7.237394 1.373183 7.994897 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865156 7.703645 1.467805 9.218402 9.079861 25 C 4.582540 4.099701 7.261283 5.181077 4.747030 26 C 9.092604 9.071439 2.508776 10.460329 10.444090 27 C 8.030591 7.448692 2.476563 9.331250 8.825806 28 C 10.275562 10.049377 3.777757 11.633847 11.432990 29 C 9.344928 8.606024 3.756578 10.625776 9.969509 30 C 10.392744 9.845530 4.267536 11.713215 11.222278 31 C 11.731305 11.053829 5.696823 13.035218 12.418189 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576211 5.447885 5.721538 34 H 2.914149 4.171972 4.665154 4.198053 5.169110 35 H 4.575887 3.812389 4.067587 5.600032 4.977797 36 H 3.399733 2.967746 5.339086 4.184389 3.826428 37 H 4.577053 4.602294 4.331061 5.543171 5.560888 38 H 3.984040 2.882580 4.847208 5.034263 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320365 4.597807 7.070781 3.958586 5.097459 43 H 7.550587 8.273168 2.218366 8.902947 9.538851 44 H 5.463950 4.625817 7.983087 5.940669 5.159620 45 H 9.235519 9.481421 2.741140 10.607370 10.829533 46 H 7.247088 6.471930 2.660819 8.502542 7.838278 47 H 11.219616 11.088379 4.657048 12.587206 12.470977 48 H 9.670089 8.673518 4.626602 10.893240 10.000722 21 22 23 24 25 21 C 0.000000 22 C 6.829430 0.000000 23 C 4.713163 8.822863 0.000000 24 C 7.815457 2.537919 9.737219 0.000000 25 C 2.086972 7.640469 5.231008 7.968323 0.000000 26 C 8.917539 3.035367 11.051381 1.402877 9.143486 27 C 7.919636 3.766435 9.657660 1.403077 7.714483 28 C 9.954404 4.416508 12.138668 2.424502 9.966858 29 C 9.068085 4.950281 10.879325 2.424609 8.669212 30 C 10.025647 5.215754 12.064659 2.800011 9.754418 31 C 11.255646 6.621428 13.323849 4.229328 10.833245 32 H 4.794827 4.236005 4.840827 5.688540 5.922405 33 H 3.252650 3.763324 6.105228 4.577666 3.887588 34 H 2.649063 4.456843 5.153439 5.924504 4.131686 35 H 6.297635 4.863581 5.741087 4.854748 6.446501 36 H 5.964918 5.804038 4.338235 6.371786 6.410815 37 H 6.875217 4.702628 5.954684 5.379267 7.495093 38 H 3.676756 5.578002 5.087418 5.513402 3.139378 39 H 4.575442 7.201776 3.376996 7.304220 4.136881 40 H 4.611766 8.511837 2.163332 9.949846 5.906653 41 H 5.541814 9.383765 2.145451 9.744811 5.234352 42 H 1.080808 6.889371 4.799788 8.197954 3.146937 43 H 7.558629 1.081069 9.793959 2.946647 8.433479 44 H 3.131877 8.475290 5.779017 8.553487 1.081059 45 H 9.109951 2.745807 11.316193 2.163446 9.561138 46 H 7.254052 4.022265 8.733377 2.146481 6.938836 47 H 10.842978 5.084528 13.140596 3.409980 10.914713 48 H 9.361497 5.891436 11.013599 3.410165 8.730211 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812781 6.127527 8.077197 7.505798 8.383891 33 H 5.690312 4.832191 6.773164 6.067609 6.938389 34 H 6.973440 6.357888 8.186576 7.667412 8.495845 35 H 6.174800 4.652542 7.111893 5.832410 6.968713 36 H 7.656768 6.333042 8.709103 7.565827 8.673107 37 H 6.516039 5.584927 7.613695 6.829638 7.754286 38 H 6.856321 5.120979 7.694556 6.191350 7.408906 39 H 8.699058 6.870085 9.567970 7.933639 9.231419 40 H 11.135134 10.169968 12.358014 11.492372 12.525595 41 H 11.131712 9.360055 12.045603 10.422530 11.726639 42 H 9.235060 8.464900 10.355020 9.672255 10.556914 43 H 2.934249 4.309065 4.265955 5.311101 5.296442 44 H 9.730956 8.148907 10.445535 8.983904 10.106335 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250136 3.316146 0.000000 34 H 9.856613 2.587000 1.779317 0.000000 35 H 8.208815 3.061827 4.260695 4.715315 0.000000 36 H 9.947950 2.505961 4.735146 4.531408 1.776323 37 H 9.061609 2.488038 4.899694 4.856964 1.774671 38 H 8.570439 4.032744 2.550152 3.470676 3.470065 39 H 10.370782 4.283730 4.506146 4.628509 3.475040 40 H 13.874471 4.519463 6.127198 4.670323 6.485317 41 H 12.857263 5.782256 6.574380 6.174249 5.530607 42 H 11.835419 4.719744 3.649635 2.548350 6.702734 43 H 6.631408 5.175814 4.582209 5.222794 5.926081 44 H 11.089786 6.855888 4.776306 5.183149 7.044046 45 H 4.584500 6.847602 5.920713 7.007364 6.632523 46 H 4.601719 5.549498 4.321288 5.839601 3.811129 47 H 2.670963 8.961078 7.676635 9.038014 8.127304 48 H 2.672963 8.032905 6.545580 8.189648 6.060271 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812267 0.000000 39 H 3.088297 4.639654 2.414608 0.000000 40 H 5.007026 6.211945 6.009322 4.953640 0.000000 41 H 4.482188 6.253614 4.750750 2.505188 4.301126 42 H 6.199945 7.012997 4.499764 5.237895 4.202584 43 H 6.851013 5.680483 6.555428 8.257255 9.353652 44 H 7.085197 8.241496 3.659495 4.497565 6.696778 45 H 7.966016 6.713516 7.401190 9.220216 11.194672 46 H 5.503681 4.984931 4.189128 5.838892 9.392130 47 H 9.694877 8.521753 8.734320 10.631879 13.275109 48 H 7.813008 7.251695 6.267113 7.895846 11.816503 41 42 43 44 45 41 H 0.000000 42 H 6.004481 0.000000 43 H 10.426352 7.552414 0.000000 44 H 5.442953 4.163520 9.270925 0.000000 45 H 11.588509 9.305981 2.292161 10.230901 0.000000 46 H 8.328690 7.862776 4.770699 7.345265 4.296478 47 H 13.103763 11.198914 4.726708 11.402257 2.462742 48 H 10.348068 10.056299 6.330307 8.923061 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992101467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448617659 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3353 2944. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000244 -0.000000694 -0.000000495 2 9 0.000000196 -0.000000209 0.000000290 3 9 -0.000000275 0.000000894 0.000000777 4 8 -0.000000141 0.000000360 0.000000186 5 7 0.000000272 -0.000000053 0.000000889 6 7 -0.000000044 -0.000000188 -0.000000460 7 7 0.000000139 0.000000198 0.000000946 8 7 0.000000320 0.000000061 0.000001443 9 7 -0.000000191 -0.000000218 -0.000000950 10 6 -0.000000052 0.000000150 0.000000193 11 6 -0.000000047 -0.000000056 -0.000000292 12 6 0.000000220 -0.000000209 0.000000394 13 6 -0.000000080 0.000000337 0.000000344 14 6 -0.000000323 0.000000305 -0.000000539 15 6 0.000000056 -0.000000320 -0.000000473 16 6 0.000000032 0.000000162 0.000000367 17 6 -0.000000266 0.000000714 0.000000434 18 6 0.000000099 -0.000000472 -0.000000622 19 6 -0.000000065 0.000000337 0.000000508 20 6 -0.000000328 0.000000906 0.000000592 21 6 0.000000406 -0.000000091 0.000001106 22 6 0.000000271 -0.000000874 -0.000000687 23 6 -0.000000181 0.000000714 0.000000661 24 6 0.000000049 -0.000000440 -0.000000690 25 6 0.000000277 0.000000348 0.000001395 26 6 0.000000103 -0.000000733 -0.000000904 27 6 -0.000000133 -0.000000104 -0.000000550 28 6 0.000000064 -0.000000705 -0.000000889 29 6 -0.000000243 -0.000000029 -0.000000683 30 6 -0.000000114 -0.000000334 -0.000000809 31 6 0.000000041 -0.000000204 -0.000000986 32 1 0.000000007 -0.000000182 -0.000000287 33 1 0.000000260 -0.000000289 0.000000332 34 1 0.000000329 -0.000000405 0.000000370 35 1 -0.000000389 0.000000430 -0.000000531 36 1 -0.000000385 0.000000475 -0.000000431 37 1 -0.000000336 0.000000173 -0.000000855 38 1 -0.000000078 0.000000407 0.000000474 39 1 -0.000000349 0.000000855 0.000000409 40 1 0.000000065 0.000000190 0.000000564 41 1 -0.000000458 0.000001199 0.000000686 42 1 0.000000485 -0.000000317 0.000001081 43 1 0.000000387 -0.000001101 -0.000000763 44 1 0.000000160 0.000000516 0.000001569 45 1 0.000000263 -0.000001000 -0.000001008 46 1 -0.000000181 0.000000134 -0.000000431 47 1 0.000000190 -0.000000892 -0.000001111 48 1 -0.000000278 0.000000252 -0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001569 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000021 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 34 DE= 3.27D-11 DEPred=-2.68D-12 R=-1.22D+01 Trust test=-1.22D+01 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00161 0.00307 0.00366 0.00512 0.00537 Eigenvalues --- 0.00834 0.01007 0.01291 0.01368 0.01511 Eigenvalues --- 0.01816 0.01842 0.01867 0.02040 0.02060 Eigenvalues --- 0.02089 0.02122 0.02131 0.02162 0.02169 Eigenvalues --- 0.02175 0.02184 0.02196 0.02205 0.02207 Eigenvalues --- 0.02223 0.02243 0.02246 0.02254 0.02264 Eigenvalues --- 0.02441 0.02483 0.02510 0.02824 0.03986 Eigenvalues --- 0.04624 0.04905 0.05081 0.05476 0.05643 Eigenvalues --- 0.05672 0.05701 0.05900 0.06528 0.06588 Eigenvalues --- 0.07483 0.07929 0.08321 0.09232 0.12404 Eigenvalues --- 0.14748 0.15013 0.15846 0.15915 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16006 0.16008 Eigenvalues --- 0.16062 0.16086 0.16191 0.16587 0.16987 Eigenvalues --- 0.17289 0.19333 0.20286 0.21903 0.22241 Eigenvalues --- 0.22639 0.22786 0.23403 0.23857 0.24066 Eigenvalues --- 0.24504 0.24620 0.24814 0.24976 0.25011 Eigenvalues --- 0.25138 0.25420 0.25868 0.26179 0.27527 Eigenvalues --- 0.27866 0.28878 0.29601 0.31347 0.31762 Eigenvalues --- 0.32860 0.33130 0.34233 0.34446 0.34464 Eigenvalues --- 0.34606 0.34619 0.34721 0.34857 0.35339 Eigenvalues --- 0.35352 0.35396 0.35443 0.35467 0.35541 Eigenvalues --- 0.35561 0.35901 0.35959 0.36026 0.36233 Eigenvalues --- 0.37014 0.41192 0.41581 0.42399 0.42773 Eigenvalues --- 0.42908 0.44684 0.45267 0.45367 0.45984 Eigenvalues --- 0.46479 0.46909 0.47056 0.47433 0.47636 Eigenvalues --- 0.48158 0.49239 0.49633 0.50394 0.52196 Eigenvalues --- 0.52783 0.53779 0.54926 0.56238 0.60618 Eigenvalues --- 0.65051 0.65183 1.26649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-9.36549054D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61148200D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 -0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 -0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84285 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08919 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92455 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14731 D68 3.01169 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95823 0.00000 0.00000 0.00004 0.00004 -2.95820 D90 0.18621 0.00000 0.00000 0.00004 0.00004 0.18625 D91 0.20052 0.00000 0.00000 0.00004 0.00004 0.20056 D92 -2.93822 0.00000 0.00000 0.00004 0.00004 -2.93818 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02616 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.592590D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666342 2.622485 2 9 0 -3.555397 -0.966401 1.769299 3 9 0 -6.962339 -0.892111 -1.447327 4 8 0 -0.771059 0.250100 -1.225939 5 7 0 -2.107286 1.983597 0.748218 6 7 0 1.548476 -1.080828 0.259657 7 7 0 -1.831398 2.689220 -0.369676 8 7 0 -3.692634 3.487777 0.625266 9 7 0 8.589017 0.983235 -1.724628 10 6 0 -1.492579 -0.226755 -0.115884 11 6 0 -0.878226 -1.597557 0.293014 12 6 0 -1.353530 0.788754 1.046290 13 6 0 -2.971504 -0.419544 -0.464816 14 6 0 -0.803507 -2.546905 -0.904043 15 6 0 0.481440 -1.427269 0.908641 16 6 0 -3.932298 -0.775418 0.481628 17 6 0 -3.422679 -0.232985 -1.772409 18 6 0 2.645159 -0.978011 1.082927 19 6 0 -5.275447 -0.939929 0.183831 20 6 0 -4.760322 -0.388437 -2.123519 21 6 0 -3.225104 2.461884 1.316269 22 6 0 2.398285 -1.257584 2.404488 23 6 0 -5.667546 -0.739283 -1.133400 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810312 3.580030 -0.396374 26 6 0 5.129169 -0.655882 1.223942 27 6 0 3.962946 -0.088712 -0.816006 28 6 0 6.328592 -0.255243 0.657049 29 6 0 5.157631 0.313151 -1.393413 30 6 0 6.348405 0.233663 -0.657668 31 6 0 7.583534 0.646740 -1.246543 32 1 0 -1.543338 -2.020636 1.053524 33 1 0 -0.298602 1.051324 1.156138 34 1 0 -1.723736 0.385135 1.987495 35 1 0 -0.125569 -2.143526 -1.657493 36 1 0 -1.792202 -2.676844 -1.352155 37 1 0 -0.433344 -3.525592 -0.587620 38 1 0 -0.968633 1.203499 -1.299707 39 1 0 -2.689897 0.035161 -2.525503 40 1 0 -5.988763 -1.212160 0.953035 41 1 0 -5.102126 -0.241735 -3.142308 42 1 0 -3.647404 2.040628 2.217575 43 1 0 3.080206 -1.234543 3.243036 44 1 0 -2.879190 4.322340 -1.179267 45 1 0 5.130936 -1.048445 2.236094 46 1 0 3.033756 -0.030998 -1.373110 47 1 0 7.253818 -0.322674 1.220351 48 1 0 5.177838 0.690846 -2.410767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559714 4.266599 6.299652 0.000000 5 N 4.998820 3.441238 6.054887 2.947509 0.000000 6 N 2.562494 5.323686 8.682360 3.059184 4.795204 7 N 5.880289 4.572849 6.349316 2.794067 1.350446 8 N 7.090417 4.600799 5.845514 4.737628 2.188837 9 N 9.348663 12.786532 15.666476 9.401978 11.023909 10 C 3.819915 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121701 6.367328 2.394272 3.813458 12 C 3.595661 2.907151 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149415 6.400368 2.815654 4.995524 15 C 1.750866 4.153214 7.826035 2.989775 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238440 9.935471 4.302286 5.609713 19 C 6.538954 2.339440 2.347033 4.867559 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572966 21 C 5.876637 3.473826 5.731812 4.168591 1.341998 22 C 1.713969 5.994546 10.128738 5.049540 5.792120 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602623 11.069882 5.075485 6.561578 25 C 7.021416 5.090710 6.192243 3.991887 2.086369 26 C 4.708572 8.707210 12.385315 6.452550 7.717476 27 C 4.964607 7.998726 10.972960 4.763784 6.602194 28 C 6.082429 9.971764 13.471557 7.362476 8.728387 29 C 6.284086 9.357182 12.179870 5.931390 7.756029 30 C 6.762600 10.267211 13.381586 7.142126 8.748571 31 C 8.187966 11.652180 14.628424 8.364028 9.983899 32 H 2.799622 2.381623 6.073994 3.308868 4.055260 33 H 3.260596 3.879935 7.413525 2.557238 2.075300 34 H 3.274413 2.286754 6.393146 3.354398 2.058640 35 H 4.394227 4.989212 6.953534 2.516414 5.171826 36 H 4.824112 3.972146 5.470342 3.102525 5.121577 37 H 3.893253 4.674585 7.092397 3.844132 5.910813 38 H 5.154297 4.562741 6.351211 0.976446 2.469631 39 H 6.420029 4.494167 4.502894 2.327446 3.853971 40 H 6.955486 2.578363 2.609984 5.840426 5.031966 41 H 8.335921 5.200134 2.599296 4.761566 5.390488 42 H 5.764208 3.041651 5.746413 4.830853 2.129372 43 H 2.451574 6.802575 11.089160 6.083432 6.594741 44 H 7.967115 6.092789 6.628307 4.585797 3.127419 45 H 4.443004 8.699254 12.642758 6.964585 7.987422 46 H 4.885010 7.359800 10.033392 3.818022 5.915145 47 H 6.789381 10.842272 14.475493 8.408987 9.652567 48 H 7.107213 9.822872 12.280793 6.081731 8.045087 6 7 8 9 10 6 N 0.000000 7 N 5.102242 0.000000 8 N 6.962403 2.256502 0.000000 9 N 7.600458 10.645719 12.752791 0.000000 10 C 3.180957 2.946543 4.380330 10.280598 0.000000 11 C 2.481331 4.441188 5.821676 10.017987 1.556832 12 C 3.540589 2.417661 3.596303 10.323277 1.549594 13 C 4.625189 3.312598 4.120130 11.713264 1.531712 14 C 3.005895 5.362753 6.863180 10.067510 2.545410 15 C 1.296058 4.891707 6.454524 8.858749 2.527377 16 C 5.493763 4.140316 4.272342 12.835254 2.571047 17 C 5.436958 3.610971 4.434613 12.073206 2.543502 18 C 1.375158 5.966423 7.766617 6.859905 4.372918 19 C 6.825799 5.033742 4.722790 14.126717 3.861158 20 C 6.779370 4.596361 4.870401 13.425552 3.838605 21 C 6.037740 2.199207 1.322319 12.288487 3.504495 22 C 2.313810 6.415876 7.923597 7.771488 4.749074 23 C 7.357189 5.201339 4.986102 14.372411 4.327629 24 C 2.446966 6.678412 8.638369 5.392420 5.468736 25 C 6.415061 1.323830 1.353053 11.766575 4.038156 26 C 3.732531 7.885355 9.764862 4.832320 6.769551 27 C 2.823298 6.441315 8.571840 4.834790 5.501997 28 C 4.867137 8.735529 10.697485 3.509378 7.859322 29 C 4.207353 7.452535 9.616679 3.511855 6.793296 30 C 5.060503 8.545284 10.632857 2.592412 7.873153 31 C 6.455622 9.673757 11.778248 1.163095 9.187884 32 H 3.327578 4.928612 5.928364 10.927304 2.141985 33 H 2.959974 2.712983 4.211601 9.343084 2.162661 34 H 3.980181 3.297977 3.919007 10.976814 2.202735 35 H 2.758118 5.284293 7.046028 9.258788 2.814122 36 H 4.037986 5.455405 6.747176 11.013838 2.760630 37 H 3.259195 6.373848 7.828244 10.150138 3.496690 38 H 3.739733 1.953634 4.042725 9.569626 1.929140 39 H 5.192914 3.525428 4.780522 11.346988 2.703412 40 H 7.570204 5.852693 5.241093 14.983368 4.725388 41 H 7.517177 5.193808 5.485484 13.818747 4.710446 42 H 6.369780 3.226828 2.152147 12.899187 3.902477 43 H 3.357138 7.250618 8.661662 7.742301 5.762668 44 H 7.132247 2.102471 2.148144 11.956873 4.873165 45 H 4.091623 8.320714 10.051242 5.636787 7.076576 46 H 2.444203 5.663585 7.849817 5.658017 4.701771 47 H 5.835123 9.702621 11.605968 3.487271 8.848400 48 H 4.841721 7.568946 9.783946 3.491764 7.113575 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482001 17 C 3.549967 3.642855 1.395766 3.601159 4.884311 18 C 3.663611 4.371764 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874843 5.822766 20 C 4.729933 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396941 5.990149 5.387963 22 C 3.912727 4.484230 6.145718 4.781234 2.437344 23 C 5.070392 5.069189 2.796047 5.194129 6.515619 24 C 4.920591 5.483937 6.970592 5.317218 3.576232 25 C 5.569167 3.463338 4.003406 6.467173 6.132841 26 C 6.151599 6.644089 8.278204 6.580345 4.721846 27 C 5.190712 5.701141 6.951214 5.363724 4.109382 28 C 7.339793 7.762502 9.368958 7.652161 5.968762 29 C 6.551826 6.969475 8.214742 6.629825 5.495023 30 C 7.515409 7.907680 9.344762 7.677376 6.295498 31 C 8.888672 9.227587 10.637523 8.981043 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051481 35 H 2.160799 4.173319 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727191 3.887349 2.128965 3.585340 4.897900 40 H 5.167373 5.049529 3.426718 5.667201 6.473931 41 H 5.610795 5.714738 3.426387 5.366728 6.999421 42 H 4.960712 2.863730 3.701960 6.235199 5.548600 43 H 4.950111 5.345787 7.143919 5.831277 3.498589 44 H 6.420019 4.446006 4.796293 7.181277 6.979341 45 H 6.339331 6.843920 8.563876 6.879205 4.850098 46 H 4.531411 5.076788 6.085977 4.612419 3.697334 47 H 8.283443 8.680554 10.363705 8.624427 6.868944 48 H 7.015920 7.390508 8.451714 6.966329 6.128706 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417144 4.103814 6.807887 4.130212 4.723702 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865155 7.703645 1.467805 9.218401 9.079862 25 C 4.582540 4.099701 7.261283 5.181077 4.747030 26 C 9.092607 9.071442 2.508776 10.460332 10.444092 27 C 8.030585 7.448689 2.476563 9.331246 8.825805 28 C 10.275564 10.049380 3.777756 11.633850 11.432992 29 C 9.344923 8.606022 3.756578 10.625772 9.969508 30 C 10.392743 9.845531 4.267535 11.713214 11.222279 31 C 11.731304 11.053830 5.696823 13.035217 12.418191 32 H 2.754045 3.835821 4.316415 3.981575 4.806939 33 H 4.122584 4.470536 3.576212 5.447885 5.721539 34 H 2.914149 4.171973 4.665153 4.198053 5.169110 35 H 4.575887 3.812388 4.067586 5.600032 4.977796 36 H 3.399734 2.967745 5.339086 4.184390 3.826427 37 H 4.577055 4.602294 4.331059 5.543172 5.560887 38 H 3.984041 2.882581 4.847208 5.034264 4.194023 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320360 4.597803 7.070782 3.958580 5.097454 43 H 7.550588 8.273169 2.218366 8.902947 9.538851 44 H 5.463950 4.625817 7.983087 5.940669 5.159621 45 H 9.235524 9.481424 2.741139 10.607374 10.829535 46 H 7.247078 6.471923 2.660819 8.502534 7.838274 47 H 11.219621 11.088383 4.657047 12.587210 12.470981 48 H 9.670081 8.673515 4.626602 10.893234 10.000720 21 22 23 24 25 21 C 0.000000 22 C 6.829434 0.000000 23 C 4.713159 8.822863 0.000000 24 C 7.815456 2.537918 9.737219 0.000000 25 C 2.086972 7.640473 5.231008 7.968321 0.000000 26 C 8.917559 3.035368 11.051383 1.402877 9.143507 27 C 7.919609 3.766432 9.657657 1.403077 7.714452 28 C 9.954419 4.416508 12.138670 2.424502 9.966874 29 C 9.068059 4.950278 10.879323 2.424609 8.669182 30 C 10.025641 5.215752 12.064660 2.800011 9.754412 31 C 11.255639 6.621426 13.323850 4.229328 10.833236 32 H 4.794826 4.236005 4.840826 5.688540 5.922405 33 H 3.252651 3.763327 6.105228 4.577664 3.887587 34 H 2.649064 4.456845 5.153439 5.924501 4.131686 35 H 6.297633 4.863581 5.741086 4.854749 6.446499 36 H 5.964916 5.804037 4.338235 6.371787 6.410813 37 H 6.875215 4.702626 5.954684 5.379267 7.495092 38 H 3.676754 5.578004 5.087419 5.513402 3.139377 39 H 4.575439 7.201777 3.376996 7.304221 4.136881 40 H 4.611762 8.511837 2.163332 9.949845 5.906653 41 H 5.541811 9.383766 2.145451 9.744812 5.234352 42 H 1.080808 6.889375 4.799782 8.197954 3.146937 43 H 7.558633 1.081069 9.793959 2.946645 8.433482 44 H 3.131877 8.475293 5.779018 8.553485 1.081059 45 H 9.109989 2.745811 11.316196 2.163445 9.561176 46 H 7.254003 4.022261 8.733372 2.146481 6.938780 47 H 10.843006 5.084529 13.140599 3.409980 10.914743 48 H 9.361454 5.891432 11.013595 3.410165 8.730161 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127531 8.077195 7.505801 8.383892 33 H 5.690329 4.832165 6.773175 6.067585 6.938383 34 H 6.973451 6.357869 8.186584 7.667394 8.495839 35 H 6.174789 4.652560 7.111885 5.832427 6.968717 36 H 7.656758 6.333057 8.709096 7.565841 8.673111 37 H 6.516022 5.584950 7.613682 6.829659 7.754290 38 H 6.856332 5.120962 7.694564 6.191334 7.408903 39 H 8.699061 6.870083 9.567974 7.933638 9.231420 40 H 11.135136 10.169964 12.358015 11.492367 12.525594 41 H 11.131714 9.360055 12.045605 10.422531 11.726641 42 H 9.235079 8.464876 10.355035 9.672231 10.556910 43 H 2.934252 4.309059 4.265955 5.311094 5.296438 44 H 9.730977 8.148875 10.445553 8.983872 10.106328 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782893 0.000000 33 H 8.250129 3.316147 0.000000 34 H 9.856607 2.587002 1.779317 0.000000 35 H 8.208820 3.061827 4.260694 4.715315 0.000000 36 H 9.947954 2.505960 4.735146 4.531409 1.776324 37 H 9.061614 2.488038 4.899694 4.856965 1.774671 38 H 8.570436 4.032745 2.550151 3.470676 3.470064 39 H 10.370784 4.283729 4.506147 4.628509 3.475039 40 H 13.874470 4.519463 6.127197 4.670324 6.485317 41 H 12.857266 5.782255 6.574380 6.174250 5.530606 42 H 11.835413 4.719743 3.649636 2.548351 6.702731 43 H 6.631404 5.175815 4.582213 5.222796 5.926080 44 H 11.089777 6.855888 4.776306 5.183149 7.044043 45 H 4.584501 6.847595 5.920745 7.007387 6.632501 46 H 4.601720 5.549505 4.321241 5.839569 3.811166 47 H 2.670963 8.961074 7.676656 9.038029 8.127290 48 H 2.672964 8.032911 6.545544 8.189621 6.060298 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088295 4.639653 2.414610 0.000000 40 H 5.007027 6.211946 6.009323 4.953640 0.000000 41 H 4.482186 6.253613 4.750752 2.505188 4.301126 42 H 6.199942 7.012995 4.499763 5.237891 4.202578 43 H 6.851013 5.680481 6.555430 8.257256 9.353652 44 H 7.085196 8.241495 3.659494 4.497565 6.696779 45 H 7.965994 6.713481 7.401209 9.220219 11.194676 46 H 5.503709 4.984973 4.189093 5.838887 9.392122 47 H 9.694864 8.521731 8.734335 10.631883 13.275112 48 H 7.813031 7.251729 6.267087 7.895844 11.816497 41 42 43 44 45 41 H 0.000000 42 H 6.004477 0.000000 43 H 10.426353 7.552420 0.000000 44 H 5.442954 4.163520 9.270928 0.000000 45 H 11.588510 9.306018 2.292174 10.230941 0.000000 46 H 8.328689 7.862732 4.770690 7.345207 4.296477 47 H 13.103767 11.198941 4.726711 11.402288 2.462743 48 H 10.348069 10.056260 6.330298 8.923007 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4994053326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450569241 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 933. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3334 2810. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 933. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1459 484. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000284 -0.000000892 -0.000000561 2 9 0.000000192 -0.000000210 0.000000264 3 9 -0.000000252 0.000000898 0.000000788 4 8 -0.000000140 0.000000374 0.000000196 5 7 0.000000270 -0.000000091 0.000000819 6 7 0.000000017 -0.000000210 -0.000000487 7 7 0.000000200 0.000000287 0.000001020 8 7 0.000000455 0.000000172 0.000001491 9 7 -0.000000134 -0.000000201 -0.000000977 10 6 -0.000000005 0.000000120 0.000000161 11 6 -0.000000098 0.000000056 -0.000000267 12 6 0.000000234 -0.000000177 0.000000423 13 6 -0.000000089 0.000000337 0.000000326 14 6 -0.000000290 0.000000258 -0.000000547 15 6 -0.000000011 -0.000000236 -0.000000405 16 6 -0.000000001 0.000000150 0.000000393 17 6 -0.000000269 0.000000715 0.000000442 18 6 0.000000124 -0.000000558 -0.000000634 19 6 -0.000000009 0.000000339 0.000000540 20 6 -0.000000325 0.000000906 0.000000605 21 6 0.000000349 -0.000000125 0.000001110 22 6 0.000000247 -0.000000722 -0.000000678 23 6 -0.000000226 0.000000713 0.000000615 24 6 -0.000000001 -0.000000450 -0.000000714 25 6 0.000000117 0.000000235 0.000001322 26 6 0.000000155 -0.000000711 -0.000000911 27 6 -0.000000088 -0.000000096 -0.000000585 28 6 0.000000099 -0.000000640 -0.000000984 29 6 -0.000000141 -0.000000054 -0.000000620 30 6 -0.000000068 -0.000000321 -0.000000846 31 6 -0.000000196 -0.000000282 -0.000000867 32 1 0.000000018 -0.000000166 -0.000000296 33 1 0.000000263 -0.000000305 0.000000338 34 1 0.000000319 -0.000000412 0.000000363 35 1 -0.000000389 0.000000435 -0.000000530 36 1 -0.000000391 0.000000481 -0.000000431 37 1 -0.000000343 0.000000171 -0.000000846 38 1 -0.000000097 0.000000400 0.000000470 39 1 -0.000000342 0.000000861 0.000000413 40 1 0.000000053 0.000000189 0.000000553 41 1 -0.000000461 0.000001201 0.000000688 42 1 0.000000478 -0.000000332 0.000001087 43 1 0.000000378 -0.000001089 -0.000000740 44 1 0.000000182 0.000000508 0.000001575 45 1 0.000000253 -0.000000972 -0.000000984 46 1 -0.000000185 0.000000103 -0.000000431 47 1 0.000000147 -0.000000872 -0.000001121 48 1 -0.000000282 0.000000214 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001575 RMS 0.000000540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000023 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 DE= -7.00D-11 DEPred=-5.59D-12 R= 1.25D+01 Trust test= 1.25D+01 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00142 0.00319 0.00366 0.00522 0.00538 Eigenvalues --- 0.00838 0.01007 0.01305 0.01369 0.01511 Eigenvalues --- 0.01816 0.01846 0.01866 0.02039 0.02060 Eigenvalues --- 0.02092 0.02122 0.02130 0.02162 0.02169 Eigenvalues --- 0.02175 0.02185 0.02196 0.02205 0.02208 Eigenvalues --- 0.02223 0.02243 0.02246 0.02254 0.02264 Eigenvalues --- 0.02442 0.02485 0.02511 0.02824 0.03986 Eigenvalues --- 0.04628 0.04904 0.05081 0.05476 0.05642 Eigenvalues --- 0.05672 0.05701 0.05904 0.06531 0.06595 Eigenvalues --- 0.07481 0.07934 0.08326 0.09235 0.12410 Eigenvalues --- 0.14749 0.15034 0.15851 0.15921 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16006 0.16008 Eigenvalues --- 0.16058 0.16086 0.16178 0.16594 0.16973 Eigenvalues --- 0.17287 0.19324 0.20296 0.21918 0.22263 Eigenvalues --- 0.22661 0.22810 0.23411 0.23856 0.24068 Eigenvalues --- 0.24503 0.24606 0.24811 0.24979 0.25011 Eigenvalues --- 0.25139 0.25420 0.25868 0.26181 0.27523 Eigenvalues --- 0.27874 0.28885 0.29600 0.31382 0.31768 Eigenvalues --- 0.32850 0.33147 0.34234 0.34446 0.34464 Eigenvalues --- 0.34605 0.34616 0.34726 0.34862 0.35338 Eigenvalues --- 0.35351 0.35396 0.35432 0.35466 0.35539 Eigenvalues --- 0.35561 0.35900 0.35956 0.36029 0.36236 Eigenvalues --- 0.37017 0.41178 0.41580 0.42393 0.42791 Eigenvalues --- 0.42928 0.44696 0.45264 0.45382 0.45981 Eigenvalues --- 0.46477 0.46907 0.47041 0.47432 0.47629 Eigenvalues --- 0.48154 0.49237 0.49633 0.50431 0.52229 Eigenvalues --- 0.52787 0.53786 0.54929 0.56243 0.60629 Eigenvalues --- 0.65046 0.65198 1.26571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.55405823D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42306609D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 -0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 -0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 -0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 -0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D4 3.12487 -0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84285 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 -0.00000 0.00000 0.00000 0.00000 3.00361 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 -0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08919 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00000 -0.00000 1.88658 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 0.00000 0.00000 -2.23445 D66 0.92455 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14731 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01169 -0.00000 0.00000 -0.00000 -0.00000 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 -0.00000 -0.00000 -3.12476 D87 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95820 -0.00000 0.00000 -0.00005 -0.00005 -2.95825 D90 0.18625 -0.00000 0.00000 -0.00005 -0.00005 0.18620 D91 0.20056 -0.00000 0.00000 -0.00005 -0.00005 0.20050 D92 -2.93818 -0.00000 0.00000 -0.00005 -0.00005 -2.93823 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-9.720512D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666355 2.622479 2 9 0 -3.555398 -0.966414 1.769293 3 9 0 -6.962338 -0.892101 -1.447334 4 8 0 -0.771058 0.250107 -1.225935 5 7 0 -2.107286 1.983593 0.748231 6 7 0 1.548476 -1.080830 0.259654 7 7 0 -1.831399 2.689222 -0.369659 8 7 0 -3.692633 3.487776 0.625290 9 7 0 8.589017 0.983225 -1.724636 10 6 0 -1.492579 -0.226754 -0.115883 11 6 0 -0.878226 -1.597558 0.293007 12 6 0 -1.353531 0.788748 1.046296 13 6 0 -2.971504 -0.419542 -0.464818 14 6 0 -0.803507 -2.546901 -0.904054 15 6 0 0.481440 -1.427273 0.908635 16 6 0 -3.932299 -0.775422 0.481624 17 6 0 -3.422678 -0.232973 -1.772410 18 6 0 2.645159 -0.978013 1.082925 19 6 0 -5.275447 -0.939930 0.183824 20 6 0 -4.760321 -0.388422 -2.123521 21 6 0 -3.225104 2.461878 1.316287 22 6 0 2.398283 -1.257589 2.404485 23 6 0 -5.667545 -0.739274 -1.133406 24 6 0 3.930254 -0.573914 0.500098 25 6 0 -2.810313 3.580032 -0.396352 26 6 0 5.129160 -0.655825 1.223961 27 6 0 3.962954 -0.088769 -0.816028 28 6 0 6.328583 -0.255188 0.657066 29 6 0 5.157640 0.313090 -1.393437 30 6 0 6.348405 0.233658 -0.657673 31 6 0 7.583534 0.646732 -1.246550 32 1 0 -1.543337 -2.020641 1.053515 33 1 0 -0.298603 1.051316 1.156147 34 1 0 -1.723738 0.385123 1.987498 35 1 0 -0.125568 -2.143518 -1.657501 36 1 0 -1.792202 -2.676836 -1.352168 37 1 0 -0.433344 -3.525589 -0.587636 38 1 0 -0.968633 1.203507 -1.299698 39 1 0 -2.689896 0.035178 -2.525501 40 1 0 -5.988764 -1.212167 0.953025 41 1 0 -5.102124 -0.241712 -3.142310 42 1 0 -3.647402 2.040618 2.217591 43 1 0 3.080202 -1.234552 3.243035 44 1 0 -2.879191 4.322347 -1.179240 45 1 0 5.130922 -1.048338 2.236132 46 1 0 3.033771 -0.031097 -1.373147 47 1 0 7.253803 -0.322574 1.220385 48 1 0 5.177853 0.690740 -2.410808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559713 4.266599 6.299651 0.000000 5 N 4.998819 3.441240 6.054887 2.947509 0.000000 6 N 2.562493 5.323686 8.682361 3.059184 4.795205 7 N 5.880288 4.572850 6.349314 2.794067 1.350446 8 N 7.090416 4.600802 5.845517 4.737630 2.188837 9 N 9.348666 12.786534 15.666474 9.401977 11.023915 10 C 3.819915 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595659 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149413 6.400369 2.815656 4.995524 15 C 1.750865 4.153214 7.826036 2.989774 4.285002 16 C 5.223334 1.355221 3.593832 3.736430 3.318721 17 C 6.226161 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238441 9.935471 4.302284 5.609711 19 C 6.538955 2.339440 2.347033 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138550 4.572965 21 C 5.876636 3.473830 5.731814 4.168592 1.341998 22 C 1.713969 5.994545 10.128737 5.049537 5.792114 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602624 11.069882 5.075484 6.561577 25 C 7.021415 5.090711 6.192241 3.991888 2.086369 26 C 4.708572 8.707204 12.385313 6.452541 7.717448 27 C 4.964610 7.998735 10.972962 4.763794 6.602228 28 C 6.082430 9.971759 13.471554 7.362467 8.728365 29 C 6.284088 9.357191 12.179871 5.931398 7.756060 30 C 6.762602 10.267213 13.381584 7.142125 8.748575 31 C 8.187968 11.652182 14.628422 8.364027 9.983904 32 H 2.799622 2.381621 6.073995 3.308868 4.055259 33 H 3.260593 3.879935 7.413525 2.557238 2.075300 34 H 3.274413 2.286754 6.393145 3.354398 2.058640 35 H 4.394226 4.989211 6.953535 2.516416 5.171828 36 H 4.824112 3.972144 5.470343 3.102526 5.121577 37 H 3.893252 4.674581 7.092398 3.844133 5.910813 38 H 5.154297 4.562742 6.351210 0.976446 2.469631 39 H 6.420029 4.494167 4.502894 2.327446 3.853969 40 H 6.955487 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599297 4.761566 5.390487 42 H 5.764207 3.041656 5.746417 4.830855 2.129372 43 H 2.451573 6.802573 11.089159 6.083429 6.594735 44 H 7.967114 6.092790 6.628305 4.585797 3.127419 45 H 4.443003 8.699242 12.642756 6.964571 7.987372 46 H 4.885013 7.359816 10.033396 3.818046 5.915209 47 H 6.789381 10.842262 14.475488 8.408974 9.652529 48 H 7.107216 9.822885 12.280794 6.081745 8.045138 6 7 8 9 10 6 N 0.000000 7 N 5.102243 0.000000 8 N 6.962404 2.256502 0.000000 9 N 7.600457 10.645725 12.752798 0.000000 10 C 3.180957 2.946543 4.380332 10.280599 0.000000 11 C 2.481331 4.441187 5.821677 10.017985 1.556831 12 C 3.540590 2.417661 3.596303 10.323282 1.549594 13 C 4.625190 3.312598 4.120133 11.713264 1.531712 14 C 3.005895 5.362753 6.863182 10.067505 2.545411 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493763 4.140316 4.272345 12.835255 2.571047 17 C 5.436958 3.610969 4.434616 12.073203 2.543502 18 C 1.375158 5.966421 7.766614 6.859905 4.372917 19 C 6.825799 5.033741 4.722793 14.126716 3.861158 20 C 6.779371 4.596358 4.870404 13.425548 3.838605 21 C 6.037741 2.199207 1.322319 12.288493 3.504497 22 C 2.313810 6.415871 7.923590 7.771491 4.749071 23 C 7.357190 5.201337 4.986105 14.372408 4.327629 24 C 2.446966 6.678411 8.638368 5.392421 5.468735 25 C 6.415062 1.323831 1.353053 11.766583 4.038156 26 C 3.732535 7.885325 9.764828 4.832320 6.769543 27 C 2.823293 6.441352 8.571877 4.834790 5.502007 28 C 4.867139 8.735504 10.697456 3.509378 7.859315 29 C 4.207349 7.452569 9.616715 3.511855 6.793304 30 C 5.060503 8.545288 10.632860 2.592412 7.873153 31 C 6.455621 9.673762 11.778253 1.163095 9.187884 32 H 3.327577 4.928611 5.928364 10.927303 2.141985 33 H 2.959975 2.712984 4.211601 9.343090 2.162661 34 H 3.980182 3.297977 3.919007 10.976820 2.202735 35 H 2.758118 5.284295 7.046032 9.258781 2.814123 36 H 4.037986 5.455405 6.747179 11.013832 2.760630 37 H 3.259196 6.373848 7.828246 10.150132 3.496690 38 H 3.739734 1.953634 4.042726 9.569628 1.929140 39 H 5.192914 3.525425 4.780523 11.346984 2.703412 40 H 7.570205 5.852693 5.241097 14.983368 4.725388 41 H 7.517178 5.193805 5.485486 13.818742 4.710446 42 H 6.369781 3.226828 2.152147 12.899193 3.902479 43 H 3.357138 7.250613 8.661655 7.742308 5.762665 44 H 7.132248 2.102471 2.148145 11.956880 4.873165 45 H 4.091631 8.320663 10.051182 5.636786 7.076563 46 H 2.444193 5.663657 7.849887 5.658017 4.701791 47 H 5.835127 9.702580 11.605919 3.487271 8.848389 48 H 4.841715 7.569005 9.784008 3.491764 7.113588 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529638 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853256 4.482002 17 C 3.549968 3.642854 1.395766 3.601161 4.884311 18 C 3.663611 4.371762 5.852717 4.278176 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822767 20 C 4.729934 4.799968 2.439699 4.669316 6.144042 21 C 4.799370 2.524884 3.396943 5.990151 5.387963 22 C 3.912726 4.484226 6.145716 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194130 6.515620 24 C 4.920591 5.483937 6.970592 5.317218 3.576232 25 C 5.569166 3.463338 4.003406 6.467174 6.132841 26 C 6.151604 6.644068 8.278198 6.580361 4.721849 27 C 5.190706 5.701167 6.951221 5.363703 4.109379 28 C 7.339796 7.762486 9.368952 7.652173 5.968765 29 C 6.551821 6.969498 8.214747 6.629805 5.495020 30 C 7.515408 7.907684 9.344762 7.677373 6.295498 31 C 8.888671 9.227592 10.637522 8.981039 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845612 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219557 3.051481 35 H 2.160799 4.173320 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774833 3.728331 39 H 3.727192 3.887348 2.128965 3.585343 4.897901 40 H 5.167374 5.049529 3.426718 5.667200 6.473932 41 H 5.610796 5.714737 3.426387 5.366730 6.999422 42 H 4.960714 2.863730 3.701964 6.235201 5.548601 43 H 4.950110 5.345783 7.143917 5.831278 3.498589 44 H 6.420019 4.446006 4.796293 7.181278 6.979341 45 H 6.339341 6.843883 8.563868 6.879238 4.850105 46 H 4.531401 5.076837 6.085991 4.612377 3.697328 47 H 8.283448 8.680527 10.363697 8.624448 6.868947 48 H 7.015912 7.390545 8.451723 6.966297 6.128701 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417148 4.103816 6.807884 4.130215 4.723704 22 C 6.633712 7.237394 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865156 7.703644 1.467805 9.218401 9.079861 25 C 4.582540 4.099699 7.261281 5.181076 4.747028 26 C 9.092602 9.071437 2.508776 10.460328 10.444088 27 C 8.030592 7.448692 2.476563 9.331251 8.825806 28 C 10.275560 10.049375 3.777757 11.633845 11.432988 29 C 9.344929 8.606024 3.756578 10.625776 9.969508 30 C 10.392743 9.845529 4.267536 11.713214 11.222277 31 C 11.731305 11.053828 5.696824 13.035217 12.418188 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576209 5.447885 5.721538 34 H 2.914149 4.171972 4.665152 4.198053 5.169109 35 H 4.575887 3.812390 4.067587 5.600032 4.977798 36 H 3.399733 2.967747 5.339087 4.184389 3.826429 37 H 4.577053 4.602295 4.331062 5.543171 5.560889 38 H 3.984040 2.882579 4.847207 5.034263 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320365 4.597806 7.070779 3.958586 5.097458 43 H 7.550587 8.273167 2.218366 8.902946 9.538850 44 H 5.463950 4.625815 7.983084 5.940669 5.159618 45 H 9.235516 9.481419 2.741141 10.607368 10.829532 46 H 7.247091 6.471931 2.660819 8.502544 7.838279 47 H 11.219612 11.088376 4.657048 12.587204 12.470975 48 H 9.670091 8.673519 4.626602 10.893241 10.000721 21 22 23 24 25 21 C 0.000000 22 C 6.829428 0.000000 23 C 4.713161 8.822862 0.000000 24 C 7.815455 2.537919 9.737218 0.000000 25 C 2.086972 7.640467 5.231007 7.968320 0.000000 26 C 8.917529 3.035366 11.051379 1.402877 9.143475 27 C 7.919643 3.766436 9.657660 1.403077 7.714491 28 C 9.954394 4.416508 12.138667 2.424502 9.966846 29 C 9.068091 4.950283 10.879325 2.424609 8.669219 30 C 10.025645 5.215755 12.064658 2.800012 9.754416 31 C 11.255644 6.621429 13.323848 4.229328 10.833242 32 H 4.794826 4.236005 4.840828 5.688540 5.922405 33 H 3.252650 3.763321 6.105228 4.577663 3.887588 34 H 2.649063 4.456841 5.153439 5.924502 4.131686 35 H 6.297635 4.863582 5.741088 4.854748 6.446502 36 H 5.964918 5.804039 4.338236 6.371787 6.410814 37 H 6.875216 4.702629 5.954685 5.379269 7.495093 38 H 3.676756 5.578000 5.087418 5.513401 3.139377 39 H 4.575440 7.201776 3.376996 7.304219 4.136879 40 H 4.611766 8.511836 2.163332 9.949845 5.906652 41 H 5.541813 9.383765 2.145451 9.744811 5.234350 42 H 1.080808 6.889369 4.799787 8.197952 3.146937 43 H 7.558626 1.081069 9.793958 2.946648 8.433476 44 H 3.131877 8.475287 5.779016 8.553483 1.081059 45 H 9.109934 2.745805 11.316192 2.163446 9.561119 46 H 7.254067 4.022267 8.733378 2.146481 6.938855 47 H 10.842963 5.084528 13.140594 3.409980 10.914696 48 H 9.361509 5.891438 11.013599 3.410166 8.730226 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812782 6.127526 8.077198 7.505796 8.383891 33 H 5.690302 4.832198 6.773155 6.067614 6.938388 34 H 6.973433 6.357893 8.186570 7.667416 8.495844 35 H 6.174806 4.652535 7.111897 5.832404 6.968712 36 H 7.656774 6.333037 8.709108 7.565822 8.673107 37 H 6.516048 5.584920 7.613703 6.829632 7.754287 38 H 6.856315 5.120983 7.694549 6.191353 7.408904 39 H 8.699057 6.870085 9.567968 7.933638 9.231417 40 H 11.135132 10.169969 12.358012 11.492372 12.525594 41 H 11.131711 9.360055 12.045601 10.422529 11.726637 42 H 9.235050 8.464907 10.355011 9.672261 10.556913 43 H 2.934248 4.309068 4.265955 5.311103 5.296444 44 H 9.730943 8.148915 10.445523 8.983911 10.106331 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250135 3.316145 0.000000 34 H 9.856613 2.587000 1.779317 0.000000 35 H 8.208814 3.061826 4.260696 4.715315 0.000000 36 H 9.947949 2.505961 4.735146 4.531407 1.776324 37 H 9.061610 2.488038 4.899693 4.856964 1.774671 38 H 8.570437 4.032744 2.550152 3.470676 3.470066 39 H 10.370780 4.283730 4.506146 4.628508 3.475042 40 H 13.874470 4.519463 6.127198 4.670323 6.485317 41 H 12.857261 5.782257 6.574380 6.174249 5.530609 42 H 11.835418 4.719744 3.649635 2.548350 6.702735 43 H 6.631410 5.175814 4.582207 5.222792 5.926081 44 H 11.089783 6.855887 4.776307 5.183149 7.044046 45 H 4.584500 6.847605 5.920698 7.007353 6.632533 46 H 4.601720 5.549495 4.321304 5.839612 3.811116 47 H 2.670963 8.961080 7.676623 9.038005 8.127311 48 H 2.672964 8.032903 6.545590 8.189655 6.060261 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812267 0.000000 39 H 3.088298 4.639656 2.414608 0.000000 40 H 5.007026 6.211944 6.009322 4.953640 0.000000 41 H 4.482189 6.253616 4.750750 2.505188 4.301126 42 H 6.199945 7.012996 4.499764 5.237894 4.202584 43 H 6.851014 5.680484 6.555427 8.257254 9.353651 44 H 7.085197 8.241496 3.659495 4.497562 6.696778 45 H 7.966025 6.713531 7.401181 9.220215 11.194670 46 H 5.503670 4.984916 4.189139 5.838893 9.392132 47 H 9.694884 8.521765 8.734312 10.631876 13.275106 48 H 7.812999 7.251684 6.267120 7.895846 11.816504 41 42 43 44 45 41 H 0.000000 42 H 6.004480 0.000000 43 H 10.426352 7.552412 0.000000 44 H 5.442950 4.163520 9.270922 0.000000 45 H 11.588508 9.305964 2.292157 10.230881 0.000000 46 H 8.328691 7.862791 4.770702 7.345284 4.296478 47 H 13.103762 11.198900 4.726707 11.402239 2.462742 48 H 10.348067 10.056310 6.330310 8.923076 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864514 0.0631488 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992616835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449133067 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2758. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2758. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000239 -0.000000451 -0.000000496 2 9 0.000000189 -0.000000206 0.000000246 3 9 -0.000000309 0.000000885 0.000000762 4 8 -0.000000183 0.000000411 0.000000186 5 7 0.000000344 0.000000114 0.000000592 6 7 -0.000000017 -0.000000135 -0.000000494 7 7 -0.000000120 0.000000007 0.000001168 8 7 -0.000000021 0.000000160 0.000001338 9 7 -0.000000100 -0.000000178 -0.000000989 10 6 -0.000000045 0.000000212 0.000000212 11 6 0.000000006 -0.000000180 -0.000000276 12 6 0.000000188 -0.000000082 0.000000455 13 6 -0.000000123 0.000000288 0.000000359 14 6 -0.000000371 0.000000325 -0.000000527 15 6 -0.000000057 -0.000000467 -0.000000427 16 6 0.000000117 0.000000175 0.000000358 17 6 -0.000000233 0.000000709 0.000000465 18 6 0.000000200 -0.000000340 -0.000000447 19 6 -0.000000070 0.000000334 0.000000509 20 6 -0.000000301 0.000000914 0.000000564 21 6 0.000000687 -0.000000315 0.000001275 22 6 0.000000288 -0.000001049 -0.000000806 23 6 -0.000000178 0.000000718 0.000000692 24 6 -0.000000002 -0.000000427 -0.000000755 25 6 0.000000708 0.000000358 0.000001358 26 6 0.000000062 -0.000000742 -0.000000920 27 6 -0.000000057 -0.000000100 -0.000000510 28 6 0.000000103 -0.000000698 -0.000000959 29 6 -0.000000262 -0.000000019 -0.000000659 30 6 -0.000000053 -0.000000306 -0.000000845 31 6 -0.000000190 -0.000000295 -0.000000876 32 1 0.000000006 -0.000000183 -0.000000303 33 1 0.000000190 -0.000000304 0.000000334 34 1 0.000000350 -0.000000395 0.000000346 35 1 -0.000000377 0.000000437 -0.000000551 36 1 -0.000000378 0.000000471 -0.000000441 37 1 -0.000000330 0.000000170 -0.000000862 38 1 -0.000000045 0.000000363 0.000000461 39 1 -0.000000372 0.000000846 0.000000412 40 1 0.000000058 0.000000189 0.000000570 41 1 -0.000000460 0.000001199 0.000000683 42 1 0.000000435 -0.000000318 0.000001120 43 1 0.000000380 -0.000001133 -0.000000797 44 1 0.000000108 0.000000557 0.000001554 45 1 0.000000268 -0.000001023 -0.000001012 46 1 -0.000000165 0.000000155 -0.000000424 47 1 0.000000173 -0.000000904 -0.000001111 48 1 -0.000000277 0.000000251 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001554 RMS 0.000000548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000059 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 36 DE= 2.18D-11 DEPred=-9.72D-12 R=-2.25D+00 Trust test=-2.25D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00184 0.00303 0.00365 0.00500 0.00537 Eigenvalues --- 0.00830 0.01006 0.01280 0.01369 0.01511 Eigenvalues --- 0.01815 0.01850 0.01866 0.02041 0.02060 Eigenvalues --- 0.02109 0.02122 0.02132 0.02162 0.02169 Eigenvalues --- 0.02176 0.02191 0.02196 0.02204 0.02213 Eigenvalues --- 0.02223 0.02243 0.02246 0.02254 0.02264 Eigenvalues --- 0.02442 0.02484 0.02510 0.02823 0.03985 Eigenvalues --- 0.04646 0.04904 0.05080 0.05475 0.05642 Eigenvalues --- 0.05671 0.05701 0.05898 0.06524 0.06575 Eigenvalues --- 0.07479 0.07934 0.08317 0.09237 0.12393 Eigenvalues --- 0.14740 0.14997 0.15859 0.15915 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16006 0.16009 Eigenvalues --- 0.16062 0.16086 0.16201 0.16591 0.16979 Eigenvalues --- 0.17283 0.19353 0.20279 0.21916 0.22251 Eigenvalues --- 0.22645 0.22795 0.23413 0.23844 0.24060 Eigenvalues --- 0.24498 0.24608 0.24808 0.24975 0.25010 Eigenvalues --- 0.25135 0.25419 0.25867 0.26178 0.27545 Eigenvalues --- 0.27905 0.28863 0.29596 0.31364 0.31789 Eigenvalues --- 0.32848 0.33126 0.34234 0.34446 0.34464 Eigenvalues --- 0.34604 0.34611 0.34722 0.34859 0.35338 Eigenvalues --- 0.35351 0.35396 0.35434 0.35466 0.35539 Eigenvalues --- 0.35560 0.35902 0.35960 0.36033 0.36231 Eigenvalues --- 0.37019 0.41199 0.41585 0.42397 0.42768 Eigenvalues --- 0.42906 0.44685 0.45266 0.45369 0.45986 Eigenvalues --- 0.46476 0.46901 0.47038 0.47430 0.47649 Eigenvalues --- 0.48163 0.49232 0.49628 0.50435 0.52278 Eigenvalues --- 0.52788 0.53815 0.54935 0.56235 0.60611 Eigenvalues --- 0.65057 0.65107 1.26615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-7.76320056D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83848870D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86159 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95711 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 -0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00001 -0.00001 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00001 -0.00001 -3.12072 D3 -0.00481 0.00000 0.00000 0.00001 0.00001 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75877 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00361 0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00001 -0.00001 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00001 -0.00001 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00001 -0.00001 -0.20051 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 -0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00001 0.00001 -0.00411 D21 3.12128 0.00000 0.00000 0.00001 0.00001 3.12129 D22 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94014 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23760 D65 -2.23445 0.00000 0.00000 0.00000 0.00000 -2.23445 D66 0.92455 -0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14731 D68 3.01169 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00001 -0.00001 0.00368 D86 -3.12476 -0.00000 0.00000 0.00001 0.00001 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00001 -0.00001 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95825 0.00000 0.00000 0.00007 0.00007 -2.95818 D90 0.18620 0.00000 0.00000 0.00007 0.00007 0.18627 D91 0.20050 0.00000 0.00000 0.00007 0.00007 0.20058 D92 -2.93823 0.00000 0.00000 0.00007 0.00007 -2.93816 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00001 -0.00001 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01172 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.852448D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666342 2.622488 2 9 0 -3.555395 -0.966397 1.769302 3 9 0 -6.962341 -0.892115 -1.447320 4 8 0 -0.771060 0.250095 -1.225942 5 7 0 -2.107283 1.983599 0.748211 6 7 0 1.548475 -1.080826 0.259659 7 7 0 -1.831394 2.689219 -0.369685 8 7 0 -3.692632 3.487779 0.625252 9 7 0 8.589014 0.983244 -1.724624 10 6 0 -1.492579 -0.226756 -0.115884 11 6 0 -0.878227 -1.597557 0.293017 12 6 0 -1.353529 0.788757 1.046286 13 6 0 -2.971505 -0.419546 -0.464814 14 6 0 -0.803508 -2.546908 -0.904038 15 6 0 0.481440 -1.427268 0.908643 16 6 0 -3.932298 -0.775417 0.481632 17 6 0 -3.422680 -0.232990 -1.772408 18 6 0 2.645159 -0.978012 1.082928 19 6 0 -5.275447 -0.939929 0.183836 20 6 0 -4.760324 -0.388442 -2.123516 21 6 0 -3.225103 2.461887 1.316259 22 6 0 2.398286 -1.257588 2.404488 23 6 0 -5.667547 -0.739285 -1.133395 24 6 0 3.930253 -0.573914 0.500100 25 6 0 -2.810308 3.580029 -0.396387 26 6 0 5.129171 -0.655905 1.223935 27 6 0 3.962941 -0.088687 -0.815996 28 6 0 6.328595 -0.255264 0.657042 29 6 0 5.157626 0.313178 -1.393402 30 6 0 6.348404 0.233667 -0.657665 31 6 0 7.583532 0.646747 -1.246540 32 1 0 -1.543338 -2.020634 1.053528 33 1 0 -0.298601 1.051325 1.156133 34 1 0 -1.723735 0.385141 1.987492 35 1 0 -0.125569 -2.143530 -1.657489 36 1 0 -1.792203 -2.676847 -1.352150 37 1 0 -0.433345 -3.525594 -0.587613 38 1 0 -0.968632 1.203495 -1.299711 39 1 0 -2.689900 0.035154 -2.525503 40 1 0 -5.988763 -1.212158 0.953041 41 1 0 -5.102129 -0.241743 -3.142305 42 1 0 -3.647404 2.040634 2.217565 43 1 0 3.080208 -1.234548 3.243036 44 1 0 -2.879185 4.322337 -1.179281 45 1 0 5.130942 -1.048489 2.236079 46 1 0 3.033749 -0.030956 -1.373094 47 1 0 7.253824 -0.322714 1.220337 48 1 0 5.177830 0.690892 -2.410749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752930 4.686091 0.000000 4 O 4.559716 4.266599 6.299652 0.000000 5 N 4.998824 3.441240 6.054889 2.947509 0.000000 6 N 2.562494 5.323684 8.682360 3.059183 4.795201 7 N 5.880292 4.572852 6.349320 2.794067 1.350446 8 N 7.090422 4.600800 5.845512 4.737625 2.188837 9 N 9.348662 12.786528 15.666477 9.401977 11.023901 10 C 3.819917 2.890711 5.668661 1.407198 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595664 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952125 4.149415 6.400369 2.815653 4.995524 15 C 1.750865 4.153213 7.826035 2.989775 4.285002 16 C 5.223333 1.355221 3.593833 3.736430 3.318722 17 C 6.226161 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238439 9.935471 4.302288 5.609713 19 C 6.538954 2.339440 2.347034 4.867560 4.347735 20 C 7.382439 4.115813 2.357923 4.138551 4.572967 21 C 5.876642 3.473827 5.731810 4.168589 1.341998 22 C 1.713969 5.994546 10.128738 5.049543 5.792124 23 C 7.491777 3.597001 1.341043 4.996301 4.861072 24 C 3.977936 7.602621 11.069883 5.075486 6.561576 25 C 7.021419 5.090713 6.192246 3.991886 2.086369 26 C 4.708572 8.707212 12.385316 6.452555 7.717485 27 C 4.964606 7.998720 10.972960 4.763779 6.602176 28 C 6.082429 9.971765 13.471558 7.362480 8.728394 29 C 6.284084 9.357177 12.179870 5.931386 7.756012 30 C 6.762599 10.267208 13.381586 7.142126 8.748565 31 C 8.187965 11.652177 14.628425 8.364028 9.983892 32 H 2.799622 2.381622 6.073993 3.308868 4.055261 33 H 3.260599 3.879934 7.413525 2.557238 2.075299 34 H 3.274417 2.286754 6.393146 3.354398 2.058640 35 H 4.394225 4.989213 6.953535 2.516413 5.171825 36 H 4.824111 3.972147 5.470343 3.102524 5.121578 37 H 3.893250 4.674584 7.092397 3.844131 5.910813 38 H 5.154300 4.562742 6.351213 0.976446 2.469630 39 H 6.420030 4.494167 4.502894 2.327446 3.853970 40 H 6.955484 2.578363 2.609984 5.840426 5.031968 41 H 8.335922 5.200134 2.599296 4.761567 5.390488 42 H 5.764213 3.041651 5.746408 4.830851 2.129373 43 H 2.451574 6.802575 11.089161 6.083436 6.594747 44 H 7.967118 6.092792 6.628312 4.585795 3.127419 45 H 4.443004 8.699257 12.642759 6.964591 7.987441 46 H 4.885009 7.359791 10.033390 3.818012 5.915114 47 H 6.789381 10.842274 14.475495 8.408992 9.652580 48 H 7.107212 9.822864 12.280792 6.081724 8.045060 6 7 8 9 10 6 N 0.000000 7 N 5.102238 0.000000 8 N 6.962400 2.256502 0.000000 9 N 7.600458 10.645709 12.752782 0.000000 10 C 3.180955 2.946544 4.380329 10.280597 0.000000 11 C 2.481331 4.441188 5.821675 10.017987 1.556832 12 C 3.540586 2.417661 3.596302 10.323272 1.549594 13 C 4.625188 3.312600 4.120128 11.713264 1.531712 14 C 3.005896 5.362752 6.863178 10.067513 2.545410 15 C 1.296058 4.891706 6.454523 8.858749 2.527377 16 C 5.493761 4.140319 4.272342 12.835253 2.571047 17 C 5.436958 3.610973 4.434610 12.073207 2.543502 18 C 1.375158 5.966422 7.766617 6.859904 4.372918 19 C 6.825798 5.033746 4.722790 14.126716 3.861158 20 C 6.779371 4.596363 4.870398 13.425554 3.838605 21 C 6.037737 2.199207 1.322319 12.288479 3.504494 22 C 2.313810 6.415880 7.923602 7.771487 4.749076 23 C 7.357188 5.201342 4.986100 14.372411 4.327629 24 C 2.446966 6.678409 8.638367 5.392420 5.468735 25 C 6.415057 1.323830 1.353053 11.766565 4.038156 26 C 3.732529 7.885363 9.764873 4.832320 6.769554 27 C 2.823300 6.441295 8.571820 4.834790 5.501992 28 C 4.867136 8.735535 10.697494 3.509378 7.859325 29 C 4.207355 7.452515 9.616659 3.511854 6.793292 30 C 5.060503 8.545277 10.632851 2.592412 7.873152 31 C 6.455622 9.673748 11.778240 1.163095 9.187882 32 H 3.327578 4.928613 5.928364 10.927304 2.141985 33 H 2.959970 2.712982 4.211602 9.343077 2.162661 34 H 3.980179 3.297977 3.919007 10.976809 2.202735 35 H 2.758119 5.284292 7.046026 9.258790 2.814122 36 H 4.037987 5.455405 6.747174 11.013840 2.760630 37 H 3.259197 6.373847 7.828243 10.150141 3.496690 38 H 3.739731 1.953633 4.042723 9.569622 1.929141 39 H 5.192914 3.525428 4.780517 11.346990 2.703412 40 H 7.570203 5.852697 5.241094 14.983366 4.725387 41 H 7.517177 5.193810 5.485480 13.818749 4.710446 42 H 6.369778 3.226828 2.152147 12.899181 3.902475 43 H 3.357138 7.250623 8.661670 7.742299 5.762671 44 H 7.132243 2.102471 2.148144 11.956861 4.873165 45 H 4.091620 8.320732 10.051266 5.636787 7.076581 46 H 2.444207 5.663550 7.849782 5.658016 4.701761 47 H 5.835122 9.702633 11.605984 3.487271 8.848404 48 H 4.841723 7.568915 9.783914 3.491764 7.113567 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850288 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853257 4.482001 17 C 3.549967 3.642855 1.395766 3.601160 4.884311 18 C 3.663611 4.371764 5.852718 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874843 5.822765 20 C 4.729933 4.799968 2.439699 4.669315 6.144041 21 C 4.799369 2.524884 3.396939 5.990148 5.387962 22 C 3.912727 4.484235 6.145720 4.781232 2.437344 23 C 5.070391 5.069189 2.796047 5.194130 6.515618 24 C 4.920591 5.483935 6.970592 5.317218 3.576232 25 C 5.569166 3.463338 4.003407 6.467172 6.132840 26 C 6.151598 6.644096 8.278206 6.580338 4.721845 27 C 5.190713 5.701128 6.951211 5.363734 4.109383 28 C 7.339792 7.762507 9.368959 7.652156 5.968762 29 C 6.551827 6.969462 8.214739 6.629833 5.495024 30 C 7.515409 7.907676 9.344762 7.677378 6.295498 31 C 8.888672 9.227582 10.637522 8.981045 7.706235 32 H 1.095328 2.815805 2.628404 2.157864 2.114900 33 H 2.845613 1.092649 3.454758 4.176903 2.610199 34 H 2.741755 1.088957 2.866751 4.219559 3.051481 35 H 2.160799 4.173319 3.534677 1.090872 2.732494 36 H 2.169515 4.237375 2.696948 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709763 3.774831 3.728331 39 H 3.727191 3.887349 2.128965 3.585341 4.897901 40 H 5.167373 5.049529 3.426718 5.667201 6.473930 41 H 5.610795 5.714738 3.426387 5.366728 6.999421 42 H 4.960712 2.863731 3.701957 6.235198 5.548601 43 H 4.950111 5.345793 7.143921 5.831275 3.498589 44 H 6.420019 4.446005 4.796294 7.181276 6.979340 45 H 6.339327 6.843935 8.563880 6.879192 4.850095 46 H 4.531415 5.076764 6.085971 4.612436 3.697336 47 H 8.283441 8.680564 10.363709 8.624419 6.868943 48 H 7.015923 7.390489 8.451710 6.966343 6.128707 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747346 0.000000 19 C 1.385567 2.785570 7.971563 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417144 4.103811 6.807887 4.130211 4.723699 22 C 6.633714 7.237397 1.373183 7.994898 8.514925 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865155 7.703646 1.467805 9.218401 9.079863 25 C 4.582542 4.099701 7.261282 5.181080 4.747031 26 C 9.092608 9.071444 2.508775 10.460333 10.444094 27 C 8.030581 7.448688 2.476562 9.331243 8.825804 28 C 10.275565 10.049383 3.777756 11.633851 11.432995 29 C 9.344919 8.606022 3.756577 10.625769 9.969508 30 C 10.392741 9.845532 4.267535 11.713213 11.222280 31 C 11.731303 11.053831 5.696822 13.035216 12.418192 32 H 2.754044 3.835820 4.316415 3.981573 4.806938 33 H 4.122584 4.470536 3.576211 5.447885 5.721539 34 H 2.914149 4.171972 4.665153 4.198053 5.169110 35 H 4.575888 3.812389 4.067586 5.600033 4.977798 36 H 3.399735 2.967745 5.339085 4.184391 3.826427 37 H 4.577055 4.602294 4.331059 5.543172 5.560888 38 H 3.984042 2.882583 4.847208 5.034266 4.194025 39 H 3.353123 1.084445 6.519979 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413615 41 H 3.845286 2.167312 8.855234 3.403045 1.084565 42 H 3.320358 4.597799 7.070783 3.958577 5.097449 43 H 7.550589 8.273171 2.218365 8.902948 9.538853 44 H 5.463953 4.625817 7.983086 5.940674 5.159623 45 H 9.235527 9.481427 2.741138 10.607376 10.829537 46 H 7.247071 6.471920 2.660819 8.502529 7.838272 47 H 11.219623 11.088387 4.657047 12.587212 12.470984 48 H 9.670076 8.673513 4.626602 10.893230 10.000719 21 22 23 24 25 21 C 0.000000 22 C 6.829440 0.000000 23 C 4.713157 8.822864 0.000000 24 C 7.815454 2.537918 9.737219 0.000000 25 C 2.086972 7.640477 5.231011 7.968318 0.000000 26 C 8.917570 3.035369 11.051384 1.402877 9.143517 27 C 7.919591 3.766430 9.657656 1.403077 7.714431 28 C 9.954427 4.416508 12.138672 2.424502 9.966881 29 C 9.068041 4.950276 10.879322 2.424609 8.669159 30 C 10.025636 5.215751 12.064660 2.800011 9.754404 31 C 11.255632 6.621425 13.323850 4.229327 10.833227 32 H 4.794826 4.236005 4.840825 5.688540 5.922406 33 H 3.252652 3.763332 6.105228 4.577662 3.887587 34 H 2.649064 4.456849 5.153439 5.924500 4.131686 35 H 6.297631 4.863579 5.741088 4.854749 6.446497 36 H 5.964914 5.804036 4.338236 6.371787 6.410813 37 H 6.875215 4.702622 5.954684 5.379268 7.495091 38 H 3.676753 5.578007 5.087421 5.513401 3.139375 39 H 4.575436 7.201780 3.376996 7.304222 4.136880 40 H 4.611763 8.511836 2.163332 9.949844 5.906657 41 H 5.541808 9.383767 2.145451 9.744814 5.234353 42 H 1.080808 6.889382 4.799778 8.197953 3.146937 43 H 7.558641 1.081069 9.793960 2.946644 8.433488 44 H 3.131877 8.475298 5.779022 8.553481 1.081059 45 H 9.110011 2.745813 11.316197 2.163445 9.561198 46 H 7.253972 4.022259 8.733369 2.146481 6.938744 47 H 10.843021 5.084530 13.140602 3.409980 10.914758 48 H 9.361426 5.891430 11.013594 3.410165 8.730127 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812775 6.127532 8.077194 7.505802 8.383892 33 H 5.690337 4.832148 6.773181 6.067570 6.938378 34 H 6.973458 6.357857 8.186588 7.667383 8.495836 35 H 6.174782 4.652570 7.111880 5.832436 6.968719 36 H 7.656752 6.333065 8.709091 7.565849 8.673112 37 H 6.516012 5.584963 7.613675 6.829672 7.754293 38 H 6.856338 5.120950 7.694569 6.191324 7.408900 39 H 8.699064 6.870083 9.567977 7.933638 9.231422 40 H 11.135136 10.169960 12.358016 11.492364 12.525592 41 H 11.131716 9.360056 12.045608 10.422532 11.726643 42 H 9.235091 8.464860 10.355044 9.672215 10.556905 43 H 2.934254 4.309055 4.265955 5.311090 5.296435 44 H 9.730987 8.148852 10.445560 8.983848 10.106319 45 H 1.085615 3.405966 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782893 0.000000 33 H 8.250123 3.316147 0.000000 34 H 9.856602 2.587003 1.779317 0.000000 35 H 8.208823 3.061826 4.260693 4.715315 0.000000 36 H 9.947956 2.505960 4.735145 4.531409 1.776324 37 H 9.061618 2.488038 4.899693 4.856966 1.774671 38 H 8.570432 4.032745 2.550151 3.470676 3.470063 39 H 10.370785 4.283728 4.506147 4.628508 3.475040 40 H 13.874468 4.519461 6.127197 4.670323 6.485318 41 H 12.857268 5.782254 6.574381 6.174249 5.530608 42 H 11.835407 4.719743 3.649638 2.548351 6.702730 43 H 6.631401 5.175815 4.582219 5.222801 5.926078 44 H 11.089767 6.855888 4.776305 5.183149 7.044041 45 H 4.584501 6.847591 5.920763 7.007402 6.632488 46 H 4.601719 5.549508 4.321212 5.839548 3.811187 47 H 2.670963 8.961072 7.676667 9.038039 8.127281 48 H 2.672963 8.032913 6.545521 8.189604 6.060314 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967124 4.812265 0.000000 39 H 3.088295 4.639653 2.414611 0.000000 40 H 5.007029 6.211946 6.009325 4.953640 0.000000 41 H 4.482187 6.253613 4.750754 2.505188 4.301126 42 H 6.199941 7.012995 4.499761 5.237887 4.202575 43 H 6.851011 5.680477 6.555434 8.257259 9.353652 44 H 7.085195 8.241494 3.659493 4.497564 6.696784 45 H 7.965982 6.713462 7.401219 9.220223 11.194677 46 H 5.503725 4.984998 4.189070 5.838885 9.392117 47 H 9.694856 8.521718 8.734343 10.631887 13.275114 48 H 7.813044 7.251749 6.267070 7.895843 11.816492 41 42 43 44 45 41 H 0.000000 42 H 6.004471 0.000000 43 H 10.426355 7.552428 0.000000 44 H 5.442955 4.163520 9.270934 0.000000 45 H 11.588511 9.306040 2.292180 10.230962 0.000000 46 H 8.328689 7.862704 4.770686 7.345169 4.296477 47 H 13.103770 11.198957 4.726713 11.402304 2.462744 48 H 10.348070 10.056234 6.330294 8.922970 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4994974561 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4451490393 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3541. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3541. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 3344 2940. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000363 -0.000001171 -0.000000546 2 9 0.000000209 -0.000000218 0.000000330 3 9 -0.000000218 0.000000905 0.000000795 4 8 -0.000000177 0.000000363 0.000000276 5 7 0.000000103 -0.000000148 0.000000857 6 7 -0.000000167 -0.000000343 -0.000000535 7 7 0.000000372 0.000000403 0.000001056 8 7 0.000000632 0.000000136 0.000001732 9 7 -0.000000274 -0.000000255 -0.000000911 10 6 -0.000000044 0.000000126 0.000000062 11 6 -0.000000134 0.000000114 -0.000000239 12 6 0.000000236 -0.000000242 0.000000395 13 6 -0.000000085 0.000000360 0.000000334 14 6 -0.000000255 0.000000269 -0.000000559 15 6 0.000000170 -0.000000002 -0.000000503 16 6 0.000000026 0.000000191 0.000000270 17 6 -0.000000243 0.000000699 0.000000501 18 6 0.000000018 -0.000000712 -0.000000752 19 6 -0.000000002 0.000000331 0.000000561 20 6 -0.000000263 0.000000916 0.000000590 21 6 0.000000234 -0.000000032 0.000001050 22 6 0.000000163 -0.000000531 -0.000000477 23 6 -0.000000309 0.000000697 0.000000621 24 6 0.000000129 -0.000000468 -0.000000622 25 6 -0.000000068 0.000000130 0.000001149 26 6 0.000000235 -0.000000705 -0.000000874 27 6 -0.000000147 -0.000000070 -0.000000677 28 6 0.000000058 -0.000000611 -0.000001035 29 6 -0.000000023 -0.000000047 -0.000000644 30 6 -0.000000049 -0.000000328 -0.000000816 31 6 -0.000000069 -0.000000232 -0.000000927 32 1 0.000000029 -0.000000169 -0.000000286 33 1 0.000000319 -0.000000294 0.000000349 34 1 0.000000316 -0.000000404 0.000000367 35 1 -0.000000415 0.000000416 -0.000000499 36 1 -0.000000383 0.000000480 -0.000000425 37 1 -0.000000347 0.000000173 -0.000000848 38 1 -0.000000114 0.000000405 0.000000461 39 1 -0.000000355 0.000000873 0.000000408 40 1 0.000000044 0.000000190 0.000000547 41 1 -0.000000468 0.000001203 0.000000679 42 1 0.000000528 -0.000000324 0.000001002 43 1 0.000000387 -0.000001054 -0.000000698 44 1 0.000000194 0.000000513 0.000001577 45 1 0.000000239 -0.000000955 -0.000000979 46 1 -0.000000234 0.000000082 -0.000000450 47 1 0.000000133 -0.000000866 -0.000001112 48 1 -0.000000295 0.000000207 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001732 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000062 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 37 DE= 3.37D-11 DEPred=-2.85D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00128 0.00326 0.00368 0.00515 0.00537 Eigenvalues --- 0.00835 0.01007 0.01313 0.01371 0.01511 Eigenvalues --- 0.01815 0.01865 0.01870 0.02041 0.02060 Eigenvalues --- 0.02121 0.02127 0.02139 0.02162 0.02169 Eigenvalues --- 0.02176 0.02196 0.02197 0.02205 0.02222 Eigenvalues --- 0.02240 0.02243 0.02252 0.02254 0.02264 Eigenvalues --- 0.02454 0.02485 0.02512 0.02824 0.03986 Eigenvalues --- 0.04638 0.04910 0.05082 0.05478 0.05647 Eigenvalues --- 0.05674 0.05701 0.05902 0.06543 0.06603 Eigenvalues --- 0.07482 0.07934 0.08328 0.09233 0.12415 Eigenvalues --- 0.14740 0.15025 0.15860 0.15926 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16006 0.16009 Eigenvalues --- 0.16065 0.16085 0.16218 0.16605 0.16971 Eigenvalues --- 0.17290 0.19347 0.20309 0.21916 0.22270 Eigenvalues --- 0.22652 0.22826 0.23425 0.23857 0.24090 Eigenvalues --- 0.24499 0.24650 0.24807 0.24985 0.25015 Eigenvalues --- 0.25148 0.25423 0.25869 0.26174 0.27527 Eigenvalues --- 0.27889 0.28885 0.29601 0.31380 0.31801 Eigenvalues --- 0.32850 0.33139 0.34234 0.34446 0.34464 Eigenvalues --- 0.34604 0.34609 0.34724 0.34862 0.35338 Eigenvalues --- 0.35351 0.35402 0.35433 0.35469 0.35538 Eigenvalues --- 0.35560 0.35902 0.35960 0.36026 0.36236 Eigenvalues --- 0.37020 0.41202 0.41581 0.42393 0.42796 Eigenvalues --- 0.42905 0.44689 0.45293 0.45380 0.45992 Eigenvalues --- 0.46476 0.46924 0.47043 0.47434 0.47640 Eigenvalues --- 0.48176 0.49251 0.49642 0.50433 0.52195 Eigenvalues --- 0.52786 0.53799 0.54981 0.56235 0.60621 Eigenvalues --- 0.65045 0.65190 1.26625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.02124309D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49920 0.50080 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 -0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 0.00000 0.00000 -0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 -0.00000 0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 0.00000 -0.00000 2.49882 R14 2.55690 0.00000 -0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 -0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 -0.00000 0.00000 -0.00000 2.94199 R17 2.92831 -0.00000 -0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 0.00000 2.83880 R21 2.06987 -0.00000 -0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 -0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 -0.00000 0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 -0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 -0.00000 0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 -0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 -0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 -0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 -0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 -0.00000 0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 0.00000 -0.00000 0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 -0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 -0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 -0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 -0.00000 -0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 -0.00000 0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 -0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95711 -0.00000 0.00000 -0.00000 0.00000 1.95712 A7 1.78977 -0.00000 -0.00000 0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 -0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 -0.00000 0.00000 1.90713 A14 1.91769 0.00000 -0.00000 0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 -0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 0.00000 -0.00000 1.85755 A18 1.92500 -0.00000 -0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 -0.00000 0.00000 -0.00000 1.91059 A20 1.88478 0.00000 -0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 -0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 0.00000 0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 -0.00000 0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 -0.00000 0.00000 -0.00000 1.92875 A32 1.92375 0.00000 -0.00000 0.00000 -0.00000 1.92375 A33 1.89956 0.00000 -0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 -0.00000 0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 -0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 0.00000 2.04551 A41 2.15579 0.00000 -0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 -0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 -0.00000 0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 -0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 -0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 -0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 -0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 -0.00000 0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 0.00000 -0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 -0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 0.00000 2.08622 A62 2.12766 -0.00000 -0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 -0.00000 0.00000 2.12618 A64 2.08067 -0.00000 -0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 -0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 -0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 -0.00000 -0.00000 0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 -0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 -0.00000 0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 -0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 -0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 0.00000 2.09081 A79 2.10281 -0.00000 -0.00000 0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 -0.00000 0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00001 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D3 -0.00480 -0.00000 -0.00000 -0.00000 -0.00001 -0.00480 D4 3.12487 -0.00000 0.00000 -0.00000 0.00000 3.12487 D5 -2.84284 0.00000 -0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75877 -0.00000 -0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 -0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 -0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 -0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00001 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00001 -2.27057 D15 -0.20051 0.00000 0.00000 0.00000 0.00001 -0.20050 D16 -0.02250 -0.00000 -0.00000 0.00000 0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 -0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 -0.00000 -0.00000 -0.00000 0.15702 D20 -0.00411 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D21 3.12129 -0.00000 -0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D23 -3.12614 0.00000 -0.00000 0.00000 -0.00000 -3.12614 D24 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 -0.00000 0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 -0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 -0.00000 -0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 -0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 -0.00000 -0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 -0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 -0.00000 -0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 -0.00000 -0.00000 -0.00000 1.18900 D37 -2.94014 0.00000 -0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 -0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 -0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 -0.00000 0.00000 1.21289 D48 -3.04497 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 -0.00000 0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 -0.00000 0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 0.00000 0.00000 -0.00000 0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 -0.00000 -0.00000 -0.00000 1.88658 D64 -1.23760 -0.00000 -0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23445 -0.00000 -0.00000 -0.00000 -0.00000 -2.23445 D66 0.92455 -0.00000 -0.00000 -0.00000 -0.00000 0.92455 D67 -0.14731 -0.00000 -0.00000 -0.00000 -0.00000 -0.14731 D68 3.01169 -0.00000 -0.00000 -0.00000 -0.00000 3.01169 D69 -0.00364 -0.00000 -0.00000 0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 -0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 -0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 -0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 -0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 -0.00000 0.00000 -0.00000 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D89 -2.95818 -0.00000 -0.00003 0.00000 -0.00003 -2.95822 D90 0.18627 -0.00000 -0.00003 0.00000 -0.00003 0.18623 D91 0.20058 -0.00000 -0.00004 0.00000 -0.00004 0.20054 D92 -2.93816 -0.00000 -0.00004 0.00000 -0.00004 -2.93820 D93 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 -0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 -0.00000 0.00000 0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00000 -0.00000 -0.00000 0.02616 D103 0.00902 0.00000 -0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 -0.00000 -0.00000 -0.00000 -3.11828 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12314 D112 -0.01172 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D116 0.00011 0.00000 -0.00000 0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.711013D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666347 2.622483 2 9 0 -3.555398 -0.966406 1.769297 3 9 0 -6.962338 -0.892110 -1.447330 4 8 0 -0.771059 0.250103 -1.225937 5 7 0 -2.107286 1.983596 0.748222 6 7 0 1.548476 -1.080828 0.259656 7 7 0 -1.831399 2.689221 -0.369671 8 7 0 -3.692633 3.487778 0.625274 9 7 0 8.589017 0.983231 -1.724631 10 6 0 -1.492579 -0.226754 -0.115883 11 6 0 -0.878226 -1.597557 0.293013 12 6 0 -1.353532 0.788753 1.046292 13 6 0 -2.971504 -0.419544 -0.464816 14 6 0 -0.803507 -2.546904 -0.904046 15 6 0 0.481440 -1.427270 0.908640 16 6 0 -3.932298 -0.775420 0.481627 17 6 0 -3.422678 -0.232981 -1.772410 18 6 0 2.645159 -0.978011 1.082927 19 6 0 -5.275447 -0.939931 0.183828 20 6 0 -4.760322 -0.388433 -2.123520 21 6 0 -3.225104 2.461883 1.316275 22 6 0 2.398285 -1.257586 2.404487 23 6 0 -5.667545 -0.739281 -1.133403 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810312 3.580031 -0.396367 26 6 0 5.129166 -0.655864 1.223948 27 6 0 3.962948 -0.088729 -0.816013 28 6 0 6.328590 -0.255226 0.657054 29 6 0 5.157634 0.313132 -1.393421 30 6 0 6.348405 0.233661 -0.657670 31 6 0 7.583534 0.646737 -1.246546 32 1 0 -1.543337 -2.020637 1.053522 33 1 0 -0.298603 1.051322 1.156142 34 1 0 -1.723738 0.385132 1.987496 35 1 0 -0.125569 -2.143523 -1.657495 36 1 0 -1.792202 -2.676841 -1.352159 37 1 0 -0.433344 -3.525590 -0.587625 38 1 0 -0.968634 1.203502 -1.299703 39 1 0 -2.689897 0.035167 -2.525502 40 1 0 -5.988764 -1.212164 0.953031 41 1 0 -5.102125 -0.241728 -3.142309 42 1 0 -3.647404 2.040626 2.217580 43 1 0 3.080205 -1.234546 3.243036 44 1 0 -2.879190 4.322343 -1.179259 45 1 0 5.130932 -1.048412 2.236106 46 1 0 3.033761 -0.031029 -1.373122 47 1 0 7.253814 -0.322644 1.220361 48 1 0 5.177843 0.690813 -2.410780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442748 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559714 4.266599 6.299651 0.000000 5 N 4.998822 3.441240 6.054888 2.947509 0.000000 6 N 2.562494 5.323686 8.682360 3.059184 4.795205 7 N 5.880290 4.572850 6.349316 2.794067 1.350446 8 N 7.090419 4.600802 5.845518 4.737628 2.188837 9 N 9.348664 12.786533 15.666475 9.401978 11.023912 10 C 3.819916 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595662 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149414 6.400368 2.815655 4.995524 15 C 1.750865 4.153214 7.826036 2.989774 4.285002 16 C 5.223335 1.355221 3.593833 3.736430 3.318722 17 C 6.226161 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238441 9.935471 4.302286 5.609713 19 C 6.538955 2.339440 2.347034 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138550 4.572966 21 C 5.876639 3.473829 5.731815 4.168592 1.341998 22 C 1.713969 5.994546 10.128738 5.049539 5.792119 23 C 7.491778 3.597001 1.341043 4.996301 4.861072 24 C 3.977936 7.602624 11.069882 5.075485 6.561579 25 C 7.021417 5.090712 6.192244 3.991887 2.086369 26 C 4.708572 8.707209 12.385315 6.452547 7.717468 27 C 4.964608 7.998729 10.972961 4.763787 6.602205 28 C 6.082430 9.971763 13.471556 7.362474 8.728381 29 C 6.284086 9.357185 12.179870 5.931393 7.756040 30 C 6.762600 10.267212 13.381585 7.142126 8.748573 31 C 8.187966 11.652181 14.628423 8.364028 9.983901 32 H 2.799622 2.381622 6.073994 3.308868 4.055260 33 H 3.260596 3.879935 7.413525 2.557238 2.075300 34 H 3.274415 2.286754 6.393146 3.354398 2.058640 35 H 4.394226 4.989211 6.953533 2.516415 5.171827 36 H 4.824112 3.972144 5.470341 3.102526 5.121577 37 H 3.893252 4.674583 7.092396 3.844132 5.910813 38 H 5.154298 4.562742 6.351211 0.976446 2.469631 39 H 6.420030 4.494167 4.502894 2.327446 3.853970 40 H 6.955487 2.578363 2.609984 5.840426 5.031968 41 H 8.335922 5.200134 2.599297 4.761566 5.390488 42 H 5.764210 3.041655 5.746416 4.830854 2.129372 43 H 2.451574 6.802575 11.089160 6.083431 6.594740 44 H 7.967116 6.092791 6.628309 4.585797 3.127419 45 H 4.443003 8.699251 12.642758 6.964580 7.987408 46 H 4.885011 7.359805 10.033393 3.818030 5.915165 47 H 6.789381 10.842270 14.475491 8.408983 9.652557 48 H 7.107214 9.822876 12.280793 6.081735 8.045103 6 7 8 9 10 6 N 0.000000 7 N 5.102242 0.000000 8 N 6.962404 2.256502 0.000000 9 N 7.600457 10.645721 12.752793 0.000000 10 C 3.180957 2.946543 4.380332 10.280599 0.000000 11 C 2.481331 4.441188 5.821677 10.017986 1.556832 12 C 3.540590 2.417661 3.596303 10.323280 1.549594 13 C 4.625189 3.312599 4.120132 11.713264 1.531712 14 C 3.005895 5.362753 6.863181 10.067508 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527378 16 C 5.493763 4.140317 4.272346 12.835255 2.571047 17 C 5.436958 3.610971 4.434615 12.073204 2.543502 18 C 1.375158 5.966423 7.766617 6.859905 4.372918 19 C 6.825799 5.033743 4.722794 14.126717 3.861158 20 C 6.779370 4.596360 4.870404 13.425550 3.838605 21 C 6.037741 2.199207 1.322319 12.288489 3.504496 22 C 2.313810 6.415875 7.923595 7.771489 4.749074 23 C 7.357189 5.201339 4.986106 14.372410 4.327629 24 C 2.446966 6.678412 8.638369 5.392420 5.468736 25 C 6.415061 1.323830 1.353053 11.766577 4.038156 26 C 3.732532 7.885346 9.764852 4.832320 6.769549 27 C 2.823296 6.441326 8.571852 4.834790 5.502001 28 C 4.867138 8.735522 10.697476 3.509378 7.859321 29 C 4.207352 7.452546 9.616690 3.511854 6.793299 30 C 5.060503 8.545286 10.632858 2.592412 7.873154 31 C 6.455622 9.673758 11.778250 1.163095 9.187884 32 H 3.327577 4.928612 5.928365 10.927303 2.141985 33 H 2.959975 2.712983 4.211601 9.343087 2.162661 34 H 3.980182 3.297977 3.919007 10.976817 2.202735 35 H 2.758118 5.284293 7.046030 9.258785 2.814123 36 H 4.037986 5.455405 6.747178 11.013835 2.760630 37 H 3.259195 6.373848 7.828246 10.150135 3.496690 38 H 3.739734 1.953634 4.042726 9.569627 1.929140 39 H 5.192914 3.525426 4.780523 11.346987 2.703412 40 H 7.570205 5.852694 5.241097 14.983368 4.725388 41 H 7.517177 5.193807 5.485486 13.818744 4.710446 42 H 6.369781 3.226828 2.152147 12.899190 3.902478 43 H 3.357138 7.250617 8.661661 7.742303 5.762667 44 H 7.132247 2.102471 2.148145 11.956875 4.873165 45 H 4.091625 8.320698 10.051224 5.636786 7.076572 46 H 2.444200 5.663607 7.849838 5.658016 4.701777 47 H 5.835124 9.702608 11.605953 3.487270 8.848397 48 H 4.841719 7.568965 9.783965 3.491764 7.113579 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371765 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396943 5.990150 5.387963 22 C 3.912727 4.484230 6.145718 4.781234 2.437343 23 C 5.070392 5.069189 2.796047 5.194129 6.515619 24 C 4.920591 5.483938 6.970592 5.317217 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132841 26 C 6.151601 6.644084 8.278202 6.580349 4.721847 27 C 5.190710 5.701150 6.951216 5.363718 4.109381 28 C 7.339794 7.762499 9.368956 7.652164 5.968763 29 C 6.551824 6.969483 8.214743 6.629818 5.495022 30 C 7.515408 7.907683 9.344762 7.677375 6.295498 31 C 8.888671 9.227590 10.637522 8.981041 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866750 4.219558 3.051482 35 H 2.160799 4.173320 3.534676 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960714 2.863730 3.701963 6.235201 5.548602 43 H 4.950110 5.345787 7.143919 5.831277 3.498589 44 H 6.420019 4.446006 4.796294 7.181277 6.979341 45 H 6.339334 6.843910 8.563874 6.879215 4.850100 46 H 4.531408 5.076804 6.085981 4.612405 3.697332 47 H 8.283445 8.680547 10.363703 8.624433 6.868945 48 H 7.015918 7.390520 8.451717 6.966319 6.128704 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417147 4.103815 6.807887 4.130216 4.723704 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865156 7.703645 1.467805 9.218402 9.079861 25 C 4.582541 4.099701 7.261283 5.181079 4.747031 26 C 9.092606 9.071440 2.508776 10.460331 10.444091 27 C 8.030587 7.448690 2.476563 9.331247 8.825805 28 C 10.275563 10.049378 3.777757 11.633848 11.432991 29 C 9.344925 8.606023 3.756578 10.625773 9.969507 30 C 10.392743 9.845530 4.267535 11.713214 11.222278 31 C 11.731304 11.053829 5.696823 13.035217 12.418189 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576212 5.447885 5.721539 34 H 2.914149 4.171972 4.665155 4.198053 5.169110 35 H 4.575886 3.812388 4.067587 5.600031 4.977796 36 H 3.399733 2.967746 5.339086 4.184389 3.826427 37 H 4.577053 4.602294 4.331060 5.543171 5.560888 38 H 3.984041 2.882580 4.847208 5.034264 4.194023 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084566 42 H 3.320364 4.597805 7.070782 3.958585 5.097457 43 H 7.550588 8.273168 2.218366 8.902947 9.538851 44 H 5.463951 4.625817 7.983086 5.940671 5.159621 45 H 9.235522 9.481423 2.741140 10.607372 10.829534 46 H 7.247081 6.471925 2.660819 8.502537 7.838275 47 H 11.219618 11.088381 4.657047 12.587209 12.470979 48 H 9.670084 8.673515 4.626602 10.893236 10.000720 21 22 23 24 25 21 C 0.000000 22 C 6.829433 0.000000 23 C 4.713162 8.822863 0.000000 24 C 7.815456 2.537919 9.737218 0.000000 25 C 2.086972 7.640471 5.231010 7.968321 0.000000 26 C 8.917550 3.035367 11.051382 1.402877 9.143497 27 C 7.919620 3.766433 9.657658 1.403077 7.714464 28 C 9.954412 4.416508 12.138669 2.424502 9.966866 29 C 9.068069 4.950280 10.879324 2.424609 8.669193 30 C 10.025643 5.215753 12.064659 2.800011 9.754413 31 C 11.255641 6.621427 13.323849 4.229328 10.833238 32 H 4.794827 4.236005 4.840827 5.688540 5.922406 33 H 3.252650 3.763326 6.105228 4.577665 3.887588 34 H 2.649063 4.456846 5.153439 5.924504 4.131686 35 H 6.297634 4.863581 5.741086 4.854748 6.446500 36 H 5.964917 5.804038 4.338234 6.371786 6.410814 37 H 6.875216 4.702626 5.954684 5.379267 7.495093 38 H 3.676755 5.578003 5.087419 5.513401 3.139377 39 H 4.575440 7.201777 3.376996 7.304220 4.136880 40 H 4.611766 8.511837 2.163332 9.949845 5.906655 41 H 5.541813 9.383765 2.145451 9.744811 5.234352 42 H 1.080808 6.889375 4.799786 8.197954 3.146937 43 H 7.558632 1.081069 9.793959 2.946646 8.433481 44 H 3.131877 8.475292 5.779019 8.553484 1.081059 45 H 9.109973 2.745809 11.316195 2.163446 9.561159 46 H 7.254023 4.022263 8.733373 2.146481 6.938803 47 H 10.842994 5.084529 13.140598 3.409980 10.914729 48 H 9.361471 5.891434 11.013596 3.410165 8.730180 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812779 6.127529 8.077196 7.505799 8.383892 33 H 5.690322 4.832177 6.773171 6.067596 6.938386 34 H 6.973448 6.357878 8.186581 7.667402 8.495843 35 H 6.174794 4.652552 7.111888 5.832420 6.968715 36 H 7.656763 6.333051 8.709099 7.565835 8.673109 37 H 6.516029 5.584940 7.613688 6.829650 7.754289 38 H 6.856327 5.120968 7.694560 6.191340 7.408904 39 H 8.699060 6.870083 9.567972 7.933638 9.231419 40 H 11.135135 10.169965 12.358015 11.492369 12.525594 41 H 11.131713 9.360054 12.045604 10.422530 11.726639 42 H 9.235071 8.464886 10.355029 9.672241 10.556912 43 H 2.934251 4.309062 4.265955 5.311097 5.296440 44 H 9.730966 8.148887 10.445543 8.983884 10.106329 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250132 3.316146 0.000000 34 H 9.856610 2.587001 1.779317 0.000000 35 H 8.208818 3.061826 4.260695 4.715315 0.000000 36 H 9.947952 2.505960 4.735146 4.531408 1.776323 37 H 9.061612 2.488038 4.899694 4.856965 1.774671 38 H 8.570436 4.032745 2.550152 3.470676 3.470065 39 H 10.370782 4.283730 4.506146 4.628508 3.475040 40 H 13.874470 4.519463 6.127198 4.670323 6.485316 41 H 12.857263 5.782256 6.574380 6.174249 5.530607 42 H 11.835415 4.719744 3.649635 2.548351 6.702733 43 H 6.631406 5.175814 4.582212 5.222797 5.926080 44 H 11.089778 6.855888 4.776306 5.183149 7.044044 45 H 4.584501 6.847598 5.920731 7.007379 6.632511 46 H 4.601719 5.549502 4.321262 5.839583 3.811150 47 H 2.670963 8.961076 7.676647 9.038024 8.127296 48 H 2.672963 8.032908 6.545560 8.189633 6.060286 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088297 4.639654 2.414609 0.000000 40 H 5.007026 6.211944 6.009323 4.953640 0.000000 41 H 4.482187 6.253614 4.750751 2.505188 4.301126 42 H 6.199944 7.012997 4.499764 5.237892 4.202582 43 H 6.851013 5.680481 6.555429 8.257256 9.353653 44 H 7.085197 8.241495 3.659494 4.497564 6.696781 45 H 7.966004 6.713496 7.401200 9.220218 11.194674 46 H 5.503697 4.984955 4.189107 5.838888 9.392125 47 H 9.694870 8.521741 8.734328 10.631881 13.275111 48 H 7.813021 7.251714 6.267097 7.895844 11.816499 41 42 43 44 45 41 H 0.000000 42 H 6.004479 0.000000 43 H 10.426353 7.552419 0.000000 44 H 5.442954 4.163520 9.270927 0.000000 45 H 11.588509 9.306002 2.292169 10.230922 0.000000 46 H 8.328689 7.862751 4.770694 7.345230 4.296478 47 H 13.103765 11.198930 4.726710 11.402273 2.462743 48 H 10.348067 10.056276 6.330302 8.923028 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864514 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992668029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449184143 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2775 2606. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1409 425. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000220 -0.000000683 -0.000000523 2 9 0.000000196 -0.000000211 0.000000268 3 9 -0.000000222 0.000000901 0.000000792 4 8 -0.000000120 0.000000336 0.000000181 5 7 0.000000365 -0.000000151 0.000000889 6 7 0.000000014 -0.000000155 -0.000000465 7 7 0.000000161 0.000000233 0.000000875 8 7 0.000000437 0.000000033 0.000001346 9 7 -0.000000124 -0.000000191 -0.000000980 10 6 0.000000026 0.000000134 0.000000158 11 6 -0.000000040 -0.000000036 -0.000000270 12 6 0.000000237 -0.000000230 0.000000409 13 6 -0.000000051 0.000000345 0.000000390 14 6 -0.000000317 0.000000284 -0.000000533 15 6 -0.000000007 -0.000000362 -0.000000425 16 6 -0.000000046 0.000000139 0.000000448 17 6 -0.000000321 0.000000719 0.000000349 18 6 0.000000133 -0.000000457 -0.000000608 19 6 -0.000000033 0.000000345 0.000000494 20 6 -0.000000353 0.000000900 0.000000612 21 6 0.000000273 0.000000040 0.000001110 22 6 0.000000285 -0.000000879 -0.000000737 23 6 -0.000000214 0.000000713 0.000000638 24 6 -0.000000022 -0.000000434 -0.000000732 25 6 0.000000128 0.000000397 0.000001508 26 6 0.000000122 -0.000000733 -0.000000903 27 6 -0.000000082 -0.000000091 -0.000000561 28 6 0.000000111 -0.000000661 -0.000000975 29 6 -0.000000203 -0.000000043 -0.000000628 30 6 -0.000000071 -0.000000317 -0.000000845 31 6 -0.000000162 -0.000000278 -0.000000884 32 1 -0.000000005 -0.000000169 -0.000000292 33 1 0.000000276 -0.000000289 0.000000332 34 1 0.000000315 -0.000000413 0.000000383 35 1 -0.000000381 0.000000441 -0.000000541 36 1 -0.000000399 0.000000476 -0.000000440 37 1 -0.000000340 0.000000175 -0.000000849 38 1 -0.000000102 0.000000428 0.000000484 39 1 -0.000000329 0.000000861 0.000000400 40 1 0.000000066 0.000000193 0.000000553 41 1 -0.000000450 0.000001200 0.000000695 42 1 0.000000490 -0.000000345 0.000001097 43 1 0.000000392 -0.000001108 -0.000000747 44 1 0.000000184 0.000000476 0.000001591 45 1 0.000000257 -0.000001001 -0.000000987 46 1 -0.000000177 0.000000124 -0.000000424 47 1 0.000000164 -0.000000889 -0.000001112 48 1 -0.000000282 0.000000234 -0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001591 RMS 0.000000542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000022 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 38 DE= -1.82D-12 DEPred=-2.71D-11 R= 6.71D-02 Trust test= 6.71D-02 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00159 0.00307 0.00365 0.00505 0.00539 Eigenvalues --- 0.00833 0.01006 0.01282 0.01369 0.01511 Eigenvalues --- 0.01814 0.01850 0.01873 0.02042 0.02060 Eigenvalues --- 0.02122 0.02125 0.02138 0.02162 0.02169 Eigenvalues --- 0.02175 0.02196 0.02197 0.02205 0.02222 Eigenvalues --- 0.02237 0.02243 0.02246 0.02255 0.02265 Eigenvalues --- 0.02449 0.02482 0.02511 0.02826 0.03985 Eigenvalues --- 0.04644 0.04910 0.05083 0.05480 0.05643 Eigenvalues --- 0.05674 0.05702 0.05900 0.06540 0.06596 Eigenvalues --- 0.07486 0.07935 0.08322 0.09229 0.12399 Eigenvalues --- 0.14732 0.15023 0.15839 0.15915 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16006 0.16009 Eigenvalues --- 0.16060 0.16086 0.16176 0.16573 0.16963 Eigenvalues --- 0.17291 0.19353 0.20289 0.21887 0.22239 Eigenvalues --- 0.22641 0.22785 0.23398 0.23861 0.24057 Eigenvalues --- 0.24513 0.24629 0.24814 0.24974 0.25007 Eigenvalues --- 0.25148 0.25429 0.25868 0.26177 0.27483 Eigenvalues --- 0.27873 0.28873 0.29599 0.31367 0.31776 Eigenvalues --- 0.32852 0.33142 0.34232 0.34445 0.34465 Eigenvalues --- 0.34601 0.34614 0.34726 0.34868 0.35337 Eigenvalues --- 0.35351 0.35404 0.35429 0.35469 0.35537 Eigenvalues --- 0.35561 0.35900 0.35952 0.36027 0.36237 Eigenvalues --- 0.37019 0.41150 0.41578 0.42393 0.42765 Eigenvalues --- 0.42900 0.44683 0.45269 0.45382 0.45985 Eigenvalues --- 0.46479 0.46859 0.47056 0.47434 0.47630 Eigenvalues --- 0.48158 0.49269 0.49642 0.50334 0.52189 Eigenvalues --- 0.52781 0.53788 0.54938 0.56239 0.60618 Eigenvalues --- 0.65046 0.65114 1.26602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-6.12355131D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59453795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 -0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 -0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 -0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 -0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04855 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23760 D65 -2.23445 0.00000 0.00000 0.00000 0.00000 -2.23445 D66 0.92455 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14731 0.00000 0.00000 0.00000 0.00000 -0.14731 D68 3.01169 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95822 0.00000 0.00000 0.00002 0.00002 -2.95820 D90 0.18623 0.00000 0.00000 0.00002 0.00002 0.18625 D91 0.20054 0.00000 0.00000 0.00002 0.00002 0.20056 D92 -2.93820 0.00000 0.00000 0.00002 0.00002 -2.93818 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02616 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11828 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12314 0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.773780D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666346 2.622485 2 9 0 -3.555396 -0.966401 1.769300 3 9 0 -6.962340 -0.892110 -1.447324 4 8 0 -0.771059 0.250098 -1.225940 5 7 0 -2.107283 1.983597 0.748216 6 7 0 1.548475 -1.080829 0.259657 7 7 0 -1.831395 2.689219 -0.369678 8 7 0 -3.692631 3.487778 0.625263 9 7 0 8.589014 0.983241 -1.724627 10 6 0 -1.492579 -0.226756 -0.115884 11 6 0 -0.878227 -1.597558 0.293014 12 6 0 -1.353529 0.788754 1.046289 13 6 0 -2.971504 -0.419545 -0.464815 14 6 0 -0.803508 -2.546907 -0.904042 15 6 0 0.481440 -1.427270 0.908641 16 6 0 -3.932298 -0.775418 0.481629 17 6 0 -3.422679 -0.232985 -1.772409 18 6 0 2.645159 -0.978012 1.082927 19 6 0 -5.275447 -0.939928 0.183833 20 6 0 -4.760323 -0.388437 -2.123518 21 6 0 -3.225102 2.461885 1.316267 22 6 0 2.398285 -1.257588 2.404488 23 6 0 -5.667546 -0.739282 -1.133399 24 6 0 3.930253 -0.573914 0.500100 25 6 0 -2.810308 3.580030 -0.396377 26 6 0 5.129168 -0.655883 1.223942 27 6 0 3.962944 -0.088709 -0.816005 28 6 0 6.328591 -0.255243 0.657048 29 6 0 5.157629 0.313155 -1.393411 30 6 0 6.348404 0.233665 -0.657667 31 6 0 7.583532 0.646744 -1.246542 32 1 0 -1.543338 -2.020636 1.053525 33 1 0 -0.298601 1.051322 1.156137 34 1 0 -1.723735 0.385135 1.987494 35 1 0 -0.125570 -2.143528 -1.657492 36 1 0 -1.792203 -2.676845 -1.352155 37 1 0 -0.433345 -3.525593 -0.587619 38 1 0 -0.968632 1.203497 -1.299708 39 1 0 -2.689898 0.035160 -2.525503 40 1 0 -5.988763 -1.212159 0.953037 41 1 0 -5.102127 -0.241734 -3.142306 42 1 0 -3.647402 2.040629 2.217573 43 1 0 3.080206 -1.234547 3.243036 44 1 0 -2.879186 4.322339 -1.179270 45 1 0 5.130936 -1.048449 2.236093 46 1 0 3.033755 -0.030994 -1.373108 47 1 0 7.253818 -0.322676 1.220350 48 1 0 5.177836 0.690853 -2.410764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559715 4.266599 6.299652 0.000000 5 N 4.998823 3.441239 6.054887 2.947509 0.000000 6 N 2.562494 5.323685 8.682360 3.059183 4.795202 7 N 5.880291 4.572851 6.349317 2.794067 1.350446 8 N 7.090420 4.600800 5.845514 4.737627 2.188837 9 N 9.348663 12.786529 15.666475 9.401976 11.023904 10 C 3.819917 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595663 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952125 4.149415 6.400368 2.815654 4.995524 15 C 1.750865 4.153213 7.826035 2.989775 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318721 17 C 6.226161 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238439 9.935471 4.302286 5.609712 19 C 6.538955 2.339440 2.347033 4.867560 4.347734 20 C 7.382439 4.115813 2.357923 4.138551 4.572966 21 C 5.876640 3.473827 5.731811 4.168590 1.341998 22 C 1.713969 5.994546 10.128738 5.049541 5.792120 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602622 11.069882 5.075485 6.561575 25 C 7.021418 5.090711 6.192244 3.991887 2.086369 26 C 4.708572 8.707210 12.385315 6.452550 7.717474 27 C 4.964607 7.998724 10.972960 4.763782 6.602189 28 C 6.082429 9.971763 13.471556 7.362476 8.728385 29 C 6.284085 9.357180 12.179870 5.931388 7.756024 30 C 6.762600 10.267209 13.381585 7.142125 8.748566 31 C 8.187965 11.652178 14.628423 8.364026 9.983894 32 H 2.799622 2.381622 6.073993 3.308868 4.055260 33 H 3.260598 3.879935 7.413525 2.557238 2.075300 34 H 3.274416 2.286754 6.393146 3.354398 2.058640 35 H 4.394226 4.989212 6.953535 2.516414 5.171826 36 H 4.824111 3.972146 5.470342 3.102525 5.121577 37 H 3.893251 4.674584 7.092397 3.844132 5.910812 38 H 5.154299 4.562742 6.351212 0.976446 2.469630 39 H 6.420030 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599296 4.761566 5.390488 42 H 5.764211 3.041651 5.746411 4.830852 2.129372 43 H 2.451574 6.802575 11.089160 6.083433 6.594742 44 H 7.967117 6.092790 6.628309 4.585796 3.127419 45 H 4.443004 8.699253 12.642758 6.964585 7.987422 46 H 4.885010 7.359798 10.033391 3.818020 5.915139 47 H 6.789381 10.842271 14.475492 8.408986 9.652565 48 H 7.107213 9.822870 12.280792 6.081728 8.045080 6 7 8 9 10 6 N 0.000000 7 N 5.102239 0.000000 8 N 6.962401 2.256502 0.000000 9 N 7.600458 10.645712 12.752784 0.000000 10 C 3.180956 2.946543 4.380330 10.280596 0.000000 11 C 2.481331 4.441188 5.821675 10.017986 1.556832 12 C 3.540587 2.417661 3.596303 10.323273 1.549594 13 C 4.625189 3.312599 4.120129 11.713263 1.531712 14 C 3.005896 5.362753 6.863179 10.067511 2.545410 15 C 1.296058 4.891706 6.454524 8.858748 2.527377 16 C 5.493762 4.140317 4.272343 12.835253 2.571047 17 C 5.436958 3.610972 4.434612 12.073205 2.543502 18 C 1.375158 5.966422 7.766616 6.859904 4.372917 19 C 6.825798 5.033744 4.722790 14.126715 3.861158 20 C 6.779370 4.596361 4.870400 13.425551 3.838605 21 C 6.037738 2.199207 1.322319 12.288481 3.504495 22 C 2.313810 6.415877 7.923598 7.771488 4.749074 23 C 7.357188 5.201340 4.986102 14.372409 4.327629 24 C 2.446966 6.678409 8.638366 5.392420 5.468735 25 C 6.415058 1.323830 1.353053 11.766568 4.038156 26 C 3.732531 7.885352 9.764860 4.832320 6.769551 27 C 2.823298 6.441309 8.571834 4.834790 5.501996 28 C 4.867137 8.735526 10.697482 3.509378 7.859322 29 C 4.207353 7.452528 9.616672 3.511854 6.793294 30 C 5.060503 8.545279 10.632852 2.592412 7.873152 31 C 6.455622 9.673750 11.778242 1.163095 9.187882 32 H 3.327578 4.928612 5.928364 10.927304 2.141985 33 H 2.959971 2.712983 4.211602 9.343079 2.162661 34 H 3.980179 3.297977 3.919007 10.976810 2.202735 35 H 2.758119 5.284293 7.046028 9.258789 2.814122 36 H 4.037987 5.455405 6.747176 11.013839 2.760630 37 H 3.259197 6.373848 7.828244 10.150140 3.496690 38 H 3.739732 1.953633 4.042724 9.569623 1.929140 39 H 5.192914 3.525427 4.780520 11.346988 2.703412 40 H 7.570204 5.852695 5.241094 14.983366 4.725388 41 H 7.517177 5.193808 5.485483 13.818746 4.710446 42 H 6.369778 3.226828 2.152147 12.899182 3.902476 43 H 3.357138 7.250619 8.661664 7.742301 5.762668 44 H 7.132245 2.102471 2.148144 11.956864 4.873165 45 H 4.091623 8.320713 10.051243 5.636787 7.076576 46 H 2.444203 5.663578 7.849809 5.658016 4.701768 47 H 5.835123 9.702618 11.605965 3.487270 8.848399 48 H 4.841721 7.568938 9.783938 3.491764 7.113572 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482001 17 C 3.549968 3.642855 1.395767 3.601160 4.884311 18 C 3.663611 4.371763 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874843 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799369 2.524884 3.396940 5.990149 5.387963 22 C 3.912727 4.484231 6.145718 4.781233 2.437344 23 C 5.070392 5.069189 2.796047 5.194129 6.515619 24 C 4.920591 5.483935 6.970592 5.317218 3.576232 25 C 5.569166 3.463338 4.003407 6.467173 6.132841 26 C 6.151599 6.644088 8.278203 6.580345 4.721846 27 C 5.190712 5.701137 6.951213 5.363726 4.109382 28 C 7.339793 7.762501 9.368957 7.652161 5.968762 29 C 6.551826 6.969470 8.214740 6.629827 5.495023 30 C 7.515408 7.907677 9.344761 7.677378 6.295498 31 C 8.888672 9.227584 10.637521 8.981044 7.706235 32 H 1.095328 2.815804 2.628404 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176903 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051481 35 H 2.160799 4.173319 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774832 3.728331 39 H 3.727192 3.887349 2.128965 3.585341 4.897901 40 H 5.167373 5.049529 3.426718 5.667201 6.473930 41 H 5.610795 5.714737 3.426387 5.366729 6.999421 42 H 4.960712 2.863730 3.701959 6.235199 5.548601 43 H 4.950111 5.345788 7.143920 5.831276 3.498589 44 H 6.420019 4.446006 4.796294 7.181277 6.979340 45 H 6.339331 6.843920 8.563876 6.879205 4.850098 46 H 4.531411 5.076783 6.085976 4.612421 3.697334 47 H 8.283443 8.680553 10.363705 8.624427 6.868944 48 H 7.015920 7.390503 8.451712 6.966332 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971563 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417144 4.103813 6.807886 4.130212 4.723701 22 C 6.633713 7.237396 1.373183 7.994897 8.514924 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865155 7.703645 1.467805 9.218401 9.079862 25 C 4.582541 4.099701 7.261282 5.181078 4.747030 26 C 9.092606 9.071442 2.508776 10.460331 10.444092 27 C 8.030584 7.448688 2.476563 9.331245 8.825804 28 C 10.275564 10.049380 3.777756 11.633849 11.432992 29 C 9.344921 8.606021 3.756578 10.625771 9.969507 30 C 10.392741 9.845531 4.267535 11.713213 11.222279 31 C 11.731303 11.053829 5.696823 13.035215 12.418190 32 H 2.754045 3.835821 4.316415 3.981574 4.806939 33 H 4.122584 4.470536 3.576210 5.447885 5.721539 34 H 2.914149 4.171972 4.665152 4.198053 5.169110 35 H 4.575887 3.812389 4.067587 5.600033 4.977797 36 H 3.399734 2.967746 5.339086 4.184391 3.826428 37 H 4.577054 4.602294 4.331060 5.543172 5.560888 38 H 3.984041 2.882581 4.847208 5.034264 4.194024 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320359 4.597801 7.070781 3.958579 5.097452 43 H 7.550588 8.273169 2.218366 8.902947 9.538852 44 H 5.463951 4.625817 7.983085 5.940671 5.159621 45 H 9.235524 9.481424 2.741139 10.607373 10.829535 46 H 7.247076 6.471922 2.660819 8.502533 7.838273 47 H 11.219620 11.088383 4.657047 12.587210 12.470981 48 H 9.670079 8.673513 4.626602 10.893232 10.000719 21 22 23 24 25 21 C 0.000000 22 C 6.829435 0.000000 23 C 4.713158 8.822863 0.000000 24 C 7.815454 2.537918 9.737218 0.000000 25 C 2.086972 7.640473 5.231009 7.968318 0.000000 26 C 8.917558 3.035368 11.051382 1.402877 9.143505 27 C 7.919604 3.766432 9.657656 1.403077 7.714446 28 C 9.954417 4.416508 12.138670 2.424502 9.966871 29 C 9.068053 4.950278 10.879322 2.424609 8.669174 30 C 10.025637 5.215752 12.064659 2.800011 9.754406 31 C 11.255634 6.621426 13.323848 4.229327 10.833229 32 H 4.794826 4.236005 4.840826 5.688540 5.922406 33 H 3.252651 3.763328 6.105228 4.577661 3.887588 34 H 2.649064 4.456845 5.153439 5.924500 4.131686 35 H 6.297632 4.863580 5.741087 4.854749 6.446499 36 H 5.964915 5.804037 4.338236 6.371787 6.410813 37 H 6.875215 4.702625 5.954684 5.379269 7.495092 38 H 3.676754 5.578005 5.087420 5.513400 3.139376 39 H 4.575438 7.201778 3.376996 7.304221 4.136880 40 H 4.611763 8.511836 2.163332 9.949844 5.906654 41 H 5.541810 9.383766 2.145451 9.744812 5.234352 42 H 1.080808 6.889377 4.799781 8.197952 3.146937 43 H 7.558635 1.081069 9.793959 2.946645 8.433483 44 H 3.131877 8.475294 5.779019 8.553481 1.081059 45 H 9.109989 2.745811 11.316196 2.163445 9.561176 46 H 7.253997 4.022261 8.733371 2.146481 6.938773 47 H 10.843004 5.084529 13.140599 3.409980 10.914740 48 H 9.361447 5.891432 11.013594 3.410165 8.730152 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127531 8.077195 7.505801 8.383892 33 H 5.690327 4.832161 6.773173 6.067580 6.938380 34 H 6.973451 6.357865 8.186582 7.667390 8.495837 35 H 6.174789 4.652562 7.111885 5.832429 6.968718 36 H 7.656758 6.333059 8.709096 7.565843 8.673112 37 H 6.516022 5.584953 7.613683 6.829662 7.754292 38 H 6.856331 5.120958 7.694563 6.191331 7.408901 39 H 8.699062 6.870083 9.567974 7.933637 9.231420 40 H 11.135135 10.169962 12.358015 11.492366 12.525592 41 H 11.131714 9.360054 12.045605 10.422531 11.726640 42 H 9.235079 8.464871 10.355034 9.672226 10.556906 43 H 2.934253 4.309058 4.265955 5.311094 5.296438 44 H 9.730974 8.148868 10.445549 8.983864 10.106321 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250125 3.316147 0.000000 34 H 9.856604 2.587002 1.779317 0.000000 35 H 8.208821 3.061827 4.260694 4.715315 0.000000 36 H 9.947955 2.505960 4.735146 4.531409 1.776324 37 H 9.061617 2.488038 4.899693 4.856965 1.774671 38 H 8.570433 4.032745 2.550151 3.470676 3.470064 39 H 10.370783 4.283729 4.506147 4.628509 3.475040 40 H 13.874468 4.519462 6.127197 4.670323 6.485318 41 H 12.857265 5.782255 6.574380 6.174249 5.530608 42 H 11.835408 4.719743 3.649637 2.548351 6.702731 43 H 6.631403 5.175814 4.582214 5.222797 5.926080 44 H 11.089769 6.855888 4.776306 5.183149 7.044043 45 H 4.584501 6.847595 5.920745 7.007388 6.632500 46 H 4.601719 5.549505 4.321236 5.839565 3.811169 47 H 2.670963 8.961074 7.676654 9.038029 8.127290 48 H 2.672963 8.032910 6.545539 8.189616 6.060301 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088296 4.639654 2.414610 0.000000 40 H 5.007028 6.211946 6.009323 4.953640 0.000000 41 H 4.482187 6.253614 4.750752 2.505188 4.301126 42 H 6.199942 7.012995 4.499762 5.237889 4.202577 43 H 6.851013 5.680480 6.555431 8.257257 9.353652 44 H 7.085196 8.241495 3.659494 4.497564 6.696781 45 H 7.965994 6.713481 7.401209 9.220220 11.194675 46 H 5.503711 4.984977 4.189088 5.838886 9.392121 47 H 9.694864 8.521732 8.734334 10.631883 13.275112 48 H 7.813033 7.251733 6.267083 7.895843 11.816495 41 42 43 44 45 41 H 0.000000 42 H 6.004474 0.000000 43 H 10.426354 7.552422 0.000000 44 H 5.442954 4.163520 9.270929 0.000000 45 H 11.588510 9.306019 2.292174 10.230940 0.000000 46 H 8.328688 7.862726 4.770690 7.345199 4.296477 47 H 13.103767 11.198940 4.726712 11.402285 2.462743 48 H 10.348068 10.056253 6.330298 8.922997 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4994886657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4451402577 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3216 496. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2482 984. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000294 -0.000000889 -0.000000538 2 9 0.000000190 -0.000000208 0.000000259 3 9 -0.000000274 0.000000894 0.000000782 4 8 -0.000000148 0.000000370 0.000000207 5 7 0.000000216 -0.000000057 0.000000846 6 7 -0.000000030 -0.000000232 -0.000000499 7 7 0.000000242 0.000000269 0.000001005 8 7 0.000000466 0.000000130 0.000001529 9 7 -0.000000204 -0.000000225 -0.000000943 10 6 -0.000000025 0.000000111 0.000000152 11 6 -0.000000101 0.000000018 -0.000000275 12 6 0.000000240 -0.000000181 0.000000423 13 6 -0.000000103 0.000000333 0.000000313 14 6 -0.000000300 0.000000273 -0.000000541 15 6 0.000000059 -0.000000196 -0.000000432 16 6 0.000000035 0.000000155 0.000000364 17 6 -0.000000244 0.000000711 0.000000481 18 6 0.000000063 -0.000000555 -0.000000665 19 6 -0.000000012 0.000000338 0.000000543 20 6 -0.000000312 0.000000910 0.000000600 21 6 0.000000346 -0.000000117 0.000001118 22 6 0.000000249 -0.000000731 -0.000000629 23 6 -0.000000221 0.000000715 0.000000624 24 6 0.000000043 -0.000000454 -0.000000679 25 6 0.000000107 0.000000238 0.000001320 26 6 0.000000123 -0.000000717 -0.000000892 27 6 -0.000000149 -0.000000118 -0.000000567 28 6 0.000000070 -0.000000691 -0.000000865 29 6 -0.000000231 -0.000000039 -0.000000699 30 6 -0.000000114 -0.000000343 -0.000000807 31 6 0.000000072 -0.000000191 -0.000000996 32 1 0.000000017 -0.000000171 -0.000000297 33 1 0.000000253 -0.000000295 0.000000339 34 1 0.000000321 -0.000000402 0.000000361 35 1 -0.000000392 0.000000433 -0.000000529 36 1 -0.000000383 0.000000483 -0.000000428 37 1 -0.000000342 0.000000172 -0.000000850 38 1 -0.000000091 0.000000410 0.000000456 39 1 -0.000000353 0.000000857 0.000000417 40 1 0.000000049 0.000000186 0.000000557 41 1 -0.000000462 0.000001203 0.000000682 42 1 0.000000494 -0.000000324 0.000001064 43 1 0.000000376 -0.000001092 -0.000000742 44 1 0.000000184 0.000000521 0.000001559 45 1 0.000000255 -0.000000963 -0.000001000 46 1 -0.000000187 0.000000100 -0.000000439 47 1 0.000000180 -0.000000863 -0.000001110 48 1 -0.000000269 0.000000221 -0.000000578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001559 RMS 0.000000540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000031 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 39 DE= -2.55D-11 DEPred=-1.77D-12 R= 1.44D+01 Trust test= 1.44D+01 RLast= 3.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00134 0.00324 0.00367 0.00518 0.00539 Eigenvalues --- 0.00836 0.01006 0.01307 0.01369 0.01511 Eigenvalues --- 0.01815 0.01863 0.01866 0.02039 0.02060 Eigenvalues --- 0.02120 0.02124 0.02134 0.02162 0.02169 Eigenvalues --- 0.02175 0.02195 0.02197 0.02205 0.02222 Eigenvalues --- 0.02235 0.02243 0.02245 0.02254 0.02265 Eigenvalues --- 0.02447 0.02484 0.02511 0.02825 0.03986 Eigenvalues --- 0.04651 0.04908 0.05082 0.05481 0.05643 Eigenvalues --- 0.05676 0.05701 0.05905 0.06540 0.06599 Eigenvalues --- 0.07483 0.07944 0.08328 0.09233 0.12408 Eigenvalues --- 0.14734 0.15035 0.15847 0.15924 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16006 0.16009 Eigenvalues --- 0.16054 0.16085 0.16169 0.16586 0.16943 Eigenvalues --- 0.17286 0.19341 0.20302 0.21905 0.22261 Eigenvalues --- 0.22662 0.22812 0.23409 0.23849 0.24069 Eigenvalues --- 0.24505 0.24618 0.24809 0.24982 0.25009 Eigenvalues --- 0.25145 0.25423 0.25869 0.26186 0.27492 Eigenvalues --- 0.27880 0.28878 0.29598 0.31417 0.31788 Eigenvalues --- 0.32844 0.33167 0.34232 0.34445 0.34466 Eigenvalues --- 0.34596 0.34612 0.34730 0.34872 0.35336 Eigenvalues --- 0.35351 0.35399 0.35418 0.35466 0.35535 Eigenvalues --- 0.35561 0.35900 0.35957 0.36036 0.36237 Eigenvalues --- 0.37023 0.41120 0.41582 0.42383 0.42788 Eigenvalues --- 0.42919 0.44702 0.45265 0.45396 0.45969 Eigenvalues --- 0.46479 0.46847 0.47047 0.47431 0.47626 Eigenvalues --- 0.48156 0.49270 0.49639 0.50381 0.52238 Eigenvalues --- 0.52780 0.53789 0.54939 0.56244 0.60625 Eigenvalues --- 0.65005 0.65148 1.26506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.47204310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33924274D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 -0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 0.00000 0.00000 -0.00000 -0.00000 2.94198 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17762 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07269 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00001 0.00001 0.00527 D2 -3.12072 0.00000 0.00000 0.00001 0.00001 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D4 3.12487 -0.00000 0.00000 0.00001 0.00001 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 -0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00001 0.00001 1.93617 D14 -2.27057 0.00000 0.00000 0.00001 0.00001 -2.27056 D15 -0.20050 0.00000 0.00000 0.00001 0.00001 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00000 -0.00000 1.88658 D64 -1.23760 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23445 -0.00000 0.00000 -0.00000 -0.00000 -2.23445 D66 0.92455 -0.00000 0.00000 -0.00000 -0.00000 0.92455 D67 -0.14731 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01169 -0.00000 0.00000 -0.00000 -0.00000 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12959 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 -0.00001 -0.00001 -3.12476 D87 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95820 -0.00000 0.00000 -0.00007 -0.00007 -2.95827 D90 0.18625 -0.00000 0.00000 -0.00007 -0.00007 0.18618 D91 0.20056 -0.00000 0.00000 -0.00008 -0.00008 0.20048 D92 -2.93818 -0.00000 0.00000 -0.00008 -0.00008 -2.93825 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13129 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00001 0.00001 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.804149D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666360 2.622476 2 9 0 -3.555398 -0.966419 1.769290 3 9 0 -6.962338 -0.892097 -1.447336 4 8 0 -0.771058 0.250110 -1.225934 5 7 0 -2.107286 1.983591 0.748236 6 7 0 1.548476 -1.080830 0.259653 7 7 0 -1.831400 2.689222 -0.369653 8 7 0 -3.692632 3.487776 0.625299 9 7 0 8.589018 0.983222 -1.724639 10 6 0 -1.492579 -0.226754 -0.115883 11 6 0 -0.878226 -1.597558 0.293005 12 6 0 -1.353532 0.788746 1.046298 13 6 0 -2.971504 -0.419541 -0.464818 14 6 0 -0.803506 -2.546899 -0.904058 15 6 0 0.481440 -1.427275 0.908633 16 6 0 -3.932299 -0.775423 0.481622 17 6 0 -3.422677 -0.232968 -1.772410 18 6 0 2.645159 -0.978013 1.082924 19 6 0 -5.275447 -0.939931 0.183822 20 6 0 -4.760321 -0.388416 -2.123522 21 6 0 -3.225103 2.461876 1.316293 22 6 0 2.398282 -1.257592 2.404484 23 6 0 -5.667545 -0.739272 -1.133408 24 6 0 3.930253 -0.573914 0.500098 25 6 0 -2.810313 3.580033 -0.396343 26 6 0 5.129157 -0.655802 1.223969 27 6 0 3.962957 -0.088791 -0.816037 28 6 0 6.328580 -0.255167 0.657073 29 6 0 5.157643 0.313067 -1.393446 30 6 0 6.348406 0.233656 -0.657675 31 6 0 7.583534 0.646730 -1.246552 32 1 0 -1.543337 -2.020642 1.053512 33 1 0 -0.298603 1.051314 1.156150 34 1 0 -1.723739 0.385119 1.987499 35 1 0 -0.125567 -2.143515 -1.657505 36 1 0 -1.792201 -2.676833 -1.352173 37 1 0 -0.433345 -3.525588 -0.587642 38 1 0 -0.968633 1.203510 -1.299695 39 1 0 -2.689896 0.035185 -2.525501 40 1 0 -5.988764 -1.212170 0.953022 41 1 0 -5.102124 -0.241704 -3.142310 42 1 0 -3.647401 2.040614 2.217597 43 1 0 3.080201 -1.234559 3.243034 44 1 0 -2.879191 4.322350 -1.179230 45 1 0 5.130917 -1.048296 2.236148 46 1 0 3.033777 -0.031136 -1.373161 47 1 0 7.253797 -0.322536 1.220398 48 1 0 5.177859 0.690699 -2.410824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559713 4.266599 6.299651 0.000000 5 N 4.998819 3.441241 6.054887 2.947510 0.000000 6 N 2.562493 5.323686 8.682361 3.059184 4.795205 7 N 5.880288 4.572850 6.349313 2.794067 1.350446 8 N 7.090416 4.600804 5.845518 4.737630 2.188837 9 N 9.348667 12.786535 15.666473 9.401977 11.023918 10 C 3.819915 2.890711 5.668661 1.407197 2.451570 11 C 2.841853 3.121699 6.367329 2.394272 3.813457 12 C 3.595659 2.907153 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149412 6.400369 2.815656 4.995524 15 C 1.750865 4.153214 7.826037 2.989774 4.285002 16 C 5.223334 1.355221 3.593832 3.736430 3.318722 17 C 6.226161 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238440 9.935471 4.302284 5.609710 19 C 6.538955 2.339440 2.347033 4.867559 4.347734 20 C 7.382440 4.115813 2.357923 4.138550 4.572965 21 C 5.876635 3.473831 5.731815 4.168593 1.341998 22 C 1.713969 5.994544 10.128737 5.049536 5.792113 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602624 11.069882 5.075483 6.561577 25 C 7.021415 5.090712 6.192241 3.991888 2.086369 26 C 4.708572 8.707201 12.385312 6.452537 7.717437 27 C 4.964611 7.998739 10.972963 4.763798 6.602240 28 C 6.082430 9.971757 13.471553 7.362464 8.728356 29 C 6.284089 9.357194 12.179872 5.931401 7.756072 30 C 6.762603 10.267213 13.381584 7.142125 8.748576 31 C 8.187969 11.652183 14.628421 8.364027 9.983906 32 H 2.799622 2.381620 6.073996 3.308868 4.055258 33 H 3.260593 3.879935 7.413525 2.557238 2.075300 34 H 3.274413 2.286754 6.393145 3.354398 2.058640 35 H 4.394226 4.989211 6.953536 2.516417 5.171828 36 H 4.824112 3.972143 5.470343 3.102526 5.121577 37 H 3.893252 4.674580 7.092398 3.844133 5.910813 38 H 5.154297 4.562742 6.351209 0.976446 2.469632 39 H 6.420029 4.494167 4.502894 2.327446 3.853969 40 H 6.955487 2.578363 2.609983 5.840426 5.031968 41 H 8.335922 5.200134 2.599297 4.761566 5.390486 42 H 5.764206 3.041659 5.746419 4.830855 2.129372 43 H 2.451572 6.802573 11.089159 6.083429 6.594735 44 H 7.967113 6.092791 6.628305 4.585798 3.127419 45 H 4.443003 8.699237 12.642755 6.964566 7.987353 46 H 4.885014 7.359823 10.033398 3.818055 5.915233 47 H 6.789381 10.842258 14.475486 8.408969 9.652515 48 H 7.107217 9.822890 12.280796 6.081751 8.045158 6 7 8 9 10 6 N 0.000000 7 N 5.102243 0.000000 8 N 6.962404 2.256502 0.000000 9 N 7.600457 10.645728 12.752800 0.000000 10 C 3.180957 2.946543 4.380333 10.280599 0.000000 11 C 2.481331 4.441187 5.821677 10.017985 1.556831 12 C 3.540590 2.417661 3.596303 10.323284 1.549594 13 C 4.625190 3.312597 4.120134 11.713264 1.531712 14 C 3.005895 5.362753 6.863183 10.067503 2.545411 15 C 1.296058 4.891707 6.454524 8.858748 2.527378 16 C 5.493763 4.140316 4.272347 12.835255 2.571047 17 C 5.436958 3.610968 4.434616 12.073202 2.543502 18 C 1.375158 5.966420 7.766613 6.859906 4.372917 19 C 6.825799 5.033741 4.722795 14.126717 3.861158 20 C 6.779372 4.596357 4.870405 13.425548 3.838605 21 C 6.037741 2.199207 1.322319 12.288496 3.504497 22 C 2.313810 6.415870 7.923588 7.771493 4.749071 23 C 7.357190 5.201337 4.986107 14.372408 4.327629 24 C 2.446965 6.678411 8.638367 5.392421 5.468735 25 C 6.415062 1.323831 1.353053 11.766585 4.038157 26 C 3.732536 7.885313 9.764814 4.832321 6.769540 27 C 2.823290 6.441366 8.571892 4.834791 5.502011 28 C 4.867140 8.735495 10.697445 3.509378 7.859313 29 C 4.207347 7.452583 9.616729 3.511855 6.793307 30 C 5.060502 8.545290 10.632862 2.592412 7.873154 31 C 6.455621 9.673764 11.778255 1.163095 9.187884 32 H 3.327577 4.928611 5.928364 10.927302 2.141985 33 H 2.959974 2.712985 4.211601 9.343093 2.162661 34 H 3.980182 3.297977 3.919007 10.976823 2.202735 35 H 2.758118 5.284296 7.046033 9.258778 2.814124 36 H 4.037987 5.455404 6.747180 11.013829 2.760630 37 H 3.259197 6.373848 7.828247 10.150130 3.496690 38 H 3.739734 1.953634 4.042727 9.569629 1.929140 39 H 5.192915 3.525424 4.780524 11.346984 2.703412 40 H 7.570205 5.852693 5.241099 14.983369 4.725388 41 H 7.517178 5.193803 5.485487 13.818741 4.710446 42 H 6.369780 3.226828 2.152147 12.899196 3.902480 43 H 3.357138 7.250613 8.661654 7.742311 5.762665 44 H 7.132248 2.102471 2.148145 11.956883 4.873165 45 H 4.091634 8.320643 10.051159 5.636786 7.076558 46 H 2.444188 5.663685 7.849915 5.658017 4.701799 47 H 5.835129 9.702564 11.605900 3.487271 8.848385 48 H 4.841712 7.569028 9.784032 3.491765 7.113593 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529638 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850289 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853255 4.482002 17 C 3.549969 3.642854 1.395766 3.601162 4.884312 18 C 3.663612 4.371762 5.852717 4.278177 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822767 20 C 4.729935 4.799967 2.439699 4.669317 6.144042 21 C 4.799370 2.524884 3.396944 5.990152 5.387963 22 C 3.912726 4.484225 6.145716 4.781236 2.437343 23 C 5.070393 5.069188 2.796047 5.194130 6.515620 24 C 4.920590 5.483937 6.970592 5.317218 3.576232 25 C 5.569166 3.463338 4.003407 6.467175 6.132841 26 C 6.151605 6.644060 8.278196 6.580368 4.721851 27 C 5.190704 5.701177 6.951223 5.363695 4.109378 28 C 7.339797 7.762480 9.368950 7.652178 5.968766 29 C 6.551819 6.969507 8.214749 6.629797 5.495019 30 C 7.515407 7.907685 9.344762 7.677372 6.295498 31 C 8.888670 9.227593 10.637522 8.981037 7.706235 32 H 1.095328 2.815802 2.628405 2.157864 2.114900 33 H 2.845612 1.092650 3.454758 4.176904 2.610198 34 H 2.741753 1.088957 2.866750 4.219557 3.051481 35 H 2.160799 4.173321 3.534678 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704251 4.013087 1.093147 2.734701 38 H 3.223484 2.413268 2.709760 3.774833 3.728332 39 H 3.727193 3.887348 2.128965 3.585345 4.897901 40 H 5.167373 5.049529 3.426718 5.667200 6.473932 41 H 5.610797 5.714736 3.426387 5.366732 6.999422 42 H 4.960714 2.863730 3.701966 6.235202 5.548601 43 H 4.950110 5.345783 7.143917 5.831277 3.498588 44 H 6.420019 4.446006 4.796293 7.181279 6.979341 45 H 6.339345 6.843868 8.563864 6.879250 4.850108 46 H 4.531397 5.076856 6.085996 4.612360 3.697325 47 H 8.283450 8.680516 10.363693 8.624456 6.868949 48 H 7.015909 7.390560 8.451727 6.966284 6.128699 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785569 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417149 4.103817 6.807883 4.130217 4.723705 22 C 6.633712 7.237394 1.373183 7.994896 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865155 7.703644 1.467805 9.218401 9.079861 25 C 4.582541 4.099699 7.261280 5.181077 4.747028 26 C 9.092599 9.071436 2.508777 10.460326 10.444087 27 C 8.030595 7.448694 2.476563 9.331253 8.825808 28 C 10.275558 10.049373 3.777757 11.633844 11.432987 29 C 9.344931 8.606025 3.756578 10.625778 9.969509 30 C 10.392743 9.845529 4.267536 11.713214 11.222276 31 C 11.731305 11.053827 5.696824 13.035217 12.418187 32 H 2.754045 3.835822 4.316415 3.981575 4.806942 33 H 4.122584 4.470535 3.576208 5.447885 5.721538 34 H 2.914149 4.171972 4.665152 4.198052 5.169109 35 H 4.575887 3.812392 4.067587 5.600033 4.977799 36 H 3.399732 2.967748 5.339087 4.184389 3.826430 37 H 4.577052 4.602296 4.331063 5.543170 5.560890 38 H 3.984040 2.882579 4.847206 5.034263 4.194021 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320368 4.597808 7.070778 3.958588 5.097460 43 H 7.550586 8.273167 2.218367 8.902946 9.538850 44 H 5.463950 4.625815 7.983083 5.940669 5.159618 45 H 9.235513 9.481417 2.741142 10.607365 10.829531 46 H 7.247096 6.471935 2.660819 8.502548 7.838281 47 H 11.219609 11.088374 4.657048 12.587201 12.470973 48 H 9.670095 8.673521 4.626602 10.893244 10.000723 21 22 23 24 25 21 C 0.000000 22 C 6.829426 0.000000 23 C 4.713163 8.822862 0.000000 24 C 7.815454 2.537920 9.737218 0.000000 25 C 2.086972 7.640466 5.231007 7.968320 0.000000 26 C 8.917516 3.035365 11.051378 1.402877 9.143462 27 C 7.919656 3.766438 9.657662 1.403077 7.714506 28 C 9.954384 4.416508 12.138665 2.424503 9.966836 29 C 9.068104 4.950285 10.879326 2.424610 8.669233 30 C 10.025646 5.215756 12.064658 2.800012 9.754417 31 C 11.255646 6.621431 13.323847 4.229329 10.833244 32 H 4.794826 4.236005 4.840828 5.688540 5.922405 33 H 3.252650 3.763319 6.105228 4.577663 3.887588 34 H 2.649063 4.456841 5.153438 5.924503 4.131686 35 H 6.297637 4.863581 5.741088 4.854748 6.446503 36 H 5.964918 5.804039 4.338236 6.371786 6.410814 37 H 6.875217 4.702630 5.954685 5.379269 7.495093 38 H 3.676756 5.578000 5.087418 5.513400 3.139378 39 H 4.575441 7.201775 3.376996 7.304219 4.136879 40 H 4.611768 8.511836 2.163332 9.949845 5.906653 41 H 5.541813 9.383765 2.145451 9.744811 5.234349 42 H 1.080808 6.889367 4.799789 8.197952 3.146937 43 H 7.558625 1.081069 9.793958 2.946649 8.433476 44 H 3.131877 8.475286 5.779016 8.553483 1.081059 45 H 9.109913 2.745803 11.316191 2.163446 9.561097 46 H 7.254092 4.022269 8.733381 2.146480 6.938883 47 H 10.842947 5.084527 13.140592 3.409980 10.914678 48 H 9.361530 5.891440 11.013601 3.410166 8.730251 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812784 6.127524 8.077200 7.505794 8.383891 33 H 5.690292 4.832211 6.773148 6.067625 6.938390 34 H 6.973426 6.357902 8.186564 7.667425 8.495846 35 H 6.174812 4.652525 7.111902 5.832395 6.968711 36 H 7.656779 6.333029 8.709112 7.565814 8.673105 37 H 6.516059 5.584909 7.613711 6.829622 7.754286 38 H 6.856308 5.120992 7.694544 6.191360 7.408904 39 H 8.699055 6.870087 9.567967 7.933639 9.231417 40 H 11.135130 10.169971 12.358010 11.492374 12.525595 41 H 11.131710 9.360055 12.045600 10.422529 11.726637 42 H 9.235038 8.464919 10.355001 9.672273 10.556914 43 H 2.934247 4.309072 4.265955 5.311107 5.296446 44 H 9.730930 8.148930 10.445512 8.983926 10.106333 45 H 1.085615 3.405967 2.134696 3.876593 3.391148 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250137 3.316144 0.000000 34 H 9.856615 2.586999 1.779317 0.000000 35 H 8.208812 3.061826 4.260696 4.715315 0.000000 36 H 9.947947 2.505961 4.735145 4.531407 1.776323 37 H 9.061608 2.488037 4.899693 4.856963 1.774671 38 H 8.570438 4.032744 2.550153 3.470676 3.470067 39 H 10.370779 4.283731 4.506146 4.628508 3.475044 40 H 13.874471 4.519463 6.127198 4.670323 6.485317 41 H 12.857260 5.782258 6.574380 6.174248 5.530610 42 H 11.835420 4.719744 3.649635 2.548350 6.702736 43 H 6.631413 5.175813 4.582206 5.222792 5.926081 44 H 11.089785 6.855887 4.776307 5.183149 7.044047 45 H 4.584500 6.847609 5.920679 7.007339 6.632545 46 H 4.601720 5.549491 4.321328 5.839629 3.811096 47 H 2.670963 8.961082 7.676610 9.037995 8.127318 48 H 2.672964 8.032899 6.545608 8.189669 6.060247 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812267 0.000000 39 H 3.088299 4.639657 2.414607 0.000000 40 H 5.007026 6.211943 6.009323 4.953640 0.000000 41 H 4.482191 6.253617 4.750749 2.505188 4.301125 42 H 6.199946 7.012997 4.499765 5.237895 4.202586 43 H 6.851014 5.680483 6.555427 8.257255 9.353651 44 H 7.085197 8.241496 3.659495 4.497562 6.696779 45 H 7.966037 6.713551 7.401171 9.220213 11.194667 46 H 5.503655 4.984894 4.189157 5.838896 9.392136 47 H 9.694892 8.521778 8.734303 10.631874 13.275103 48 H 7.812986 7.251667 6.267133 7.895848 11.816508 41 42 43 44 45 41 H 0.000000 42 H 6.004481 0.000000 43 H 10.426352 7.552411 0.000000 44 H 5.442950 4.163520 9.270922 0.000000 45 H 11.588508 9.305943 2.292150 10.230858 0.000000 46 H 8.328692 7.862814 4.770707 7.345314 4.296478 47 H 13.103760 11.198884 4.726706 11.402220 2.462741 48 H 10.348068 10.056330 6.330315 8.923103 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864513 0.0631488 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991803774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448320146 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2430. Iteration 1 A*A^-1 deviation from orthogonality is 4.35D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000202 -0.000000430 -0.000000411 2 9 0.000000207 -0.000000221 0.000000334 3 9 -0.000000273 0.000000889 0.000000766 4 8 -0.000000165 0.000000346 0.000000189 5 7 0.000000261 -0.000000036 0.000000847 6 7 -0.000000131 -0.000000198 -0.000000455 7 7 0.000000040 0.000000083 0.000000921 8 7 0.000000155 -0.000000056 0.000001349 9 7 -0.000000218 -0.000000219 -0.000000932 10 6 -0.000000060 0.000000239 0.000000173 11 6 0.000000046 -0.000000276 -0.000000294 12 6 0.000000209 -0.000000199 0.000000382 13 6 -0.000000073 0.000000319 0.000000420 14 6 -0.000000382 0.000000368 -0.000000511 15 6 0.000000070 -0.000000395 -0.000000564 16 6 0.000000082 0.000000196 0.000000295 17 6 -0.000000269 0.000000708 0.000000404 18 6 0.000000093 -0.000000319 -0.000000544 19 6 -0.000000123 0.000000334 0.000000465 20 6 -0.000000301 0.000000913 0.000000567 21 6 0.000000496 -0.000000020 0.000001173 22 6 0.000000290 -0.000001092 -0.000000710 23 6 -0.000000185 0.000000710 0.000000733 24 6 0.000000079 -0.000000432 -0.000000698 25 6 0.000000495 0.000000465 0.000001493 26 6 0.000000162 -0.000000719 -0.000000917 27 6 -0.000000064 -0.000000075 -0.000000583 28 6 0.000000077 -0.000000658 -0.000001077 29 6 -0.000000125 -0.000000012 -0.000000630 30 6 -0.000000111 -0.000000337 -0.000000775 31 6 -0.000000119 -0.000000268 -0.000000921 32 1 -0.000000015 -0.000000199 -0.000000282 33 1 0.000000248 -0.000000266 0.000000335 34 1 0.000000336 -0.000000394 0.000000373 35 1 -0.000000382 0.000000432 -0.000000544 36 1 -0.000000379 0.000000466 -0.000000443 37 1 -0.000000329 0.000000176 -0.000000870 38 1 -0.000000061 0.000000403 0.000000482 39 1 -0.000000363 0.000000852 0.000000405 40 1 0.000000077 0.000000192 0.000000574 41 1 -0.000000454 0.000001200 0.000000685 42 1 0.000000485 -0.000000326 0.000001078 43 1 0.000000414 -0.000001128 -0.000000775 44 1 0.000000133 0.000000521 0.000001565 45 1 0.000000257 -0.000001039 -0.000000995 46 1 -0.000000196 0.000000157 -0.000000436 47 1 0.000000155 -0.000000906 -0.000001109 48 1 -0.000000291 0.000000250 -0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001565 RMS 0.000000545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000051 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 40 DE= 4.23D-11 DEPred=-1.80D-11 R=-2.34D+00 Trust test=-2.34D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00173 0.00307 0.00366 0.00493 0.00537 Eigenvalues --- 0.00826 0.01007 0.01283 0.01369 0.01511 Eigenvalues --- 0.01815 0.01861 0.01871 0.02041 0.02060 Eigenvalues --- 0.02122 0.02126 0.02139 0.02162 0.02169 Eigenvalues --- 0.02176 0.02196 0.02198 0.02204 0.02222 Eigenvalues --- 0.02242 0.02244 0.02253 0.02257 0.02264 Eigenvalues --- 0.02448 0.02482 0.02511 0.02824 0.03986 Eigenvalues --- 0.04666 0.04908 0.05081 0.05482 0.05643 Eigenvalues --- 0.05675 0.05701 0.05901 0.06531 0.06578 Eigenvalues --- 0.07483 0.07938 0.08320 0.09234 0.12393 Eigenvalues --- 0.14725 0.15007 0.15860 0.15917 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16006 0.16009 Eigenvalues --- 0.16057 0.16086 0.16186 0.16581 0.16954 Eigenvalues --- 0.17290 0.19364 0.20287 0.21900 0.22249 Eigenvalues --- 0.22643 0.22792 0.23407 0.23850 0.24060 Eigenvalues --- 0.24508 0.24621 0.24810 0.24978 0.25007 Eigenvalues --- 0.25143 0.25423 0.25867 0.26186 0.27520 Eigenvalues --- 0.27901 0.28867 0.29595 0.31411 0.31795 Eigenvalues --- 0.32847 0.33130 0.34233 0.34445 0.34465 Eigenvalues --- 0.34589 0.34616 0.34728 0.34867 0.35337 Eigenvalues --- 0.35351 0.35399 0.35423 0.35466 0.35536 Eigenvalues --- 0.35560 0.35902 0.35959 0.36029 0.36227 Eigenvalues --- 0.37029 0.41173 0.41588 0.42386 0.42772 Eigenvalues --- 0.42902 0.44685 0.45274 0.45378 0.45950 Eigenvalues --- 0.46476 0.46848 0.47042 0.47430 0.47636 Eigenvalues --- 0.48155 0.49256 0.49638 0.50378 0.52205 Eigenvalues --- 0.52788 0.53792 0.54937 0.56233 0.60587 Eigenvalues --- 0.64969 0.65125 1.26552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-7.63589965D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72607110D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 -0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94198 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 -0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95711 A7 1.78977 0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17762 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07269 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00001 -0.00001 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00001 -0.00001 -3.12072 D3 -0.00481 0.00000 0.00000 0.00001 0.00001 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00001 -0.00001 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00001 -0.00001 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00001 -0.00001 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 -0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00001 0.00001 -0.00411 D21 3.12128 0.00000 0.00000 0.00001 0.00001 3.12128 D22 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 -0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04854 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23760 D65 -2.23445 -0.00000 0.00000 -0.00000 -0.00000 -2.23445 D66 0.92455 -0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14731 D68 3.01169 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12959 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00001 -0.00001 0.00368 D86 -3.12476 -0.00000 0.00000 0.00001 0.00001 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00001 -0.00001 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95827 0.00000 0.00000 0.00008 0.00008 -2.95819 D90 0.18618 0.00000 0.00000 0.00008 0.00008 0.18626 D91 0.20048 0.00000 0.00000 0.00008 0.00008 0.20056 D92 -2.93825 0.00000 0.00000 0.00008 0.00008 -2.93817 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13129 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00001 -0.00001 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.264464D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666340 2.622487 2 9 0 -3.555396 -0.966399 1.769300 3 9 0 -6.962340 -0.892112 -1.447323 4 8 0 -0.771059 0.250098 -1.225941 5 7 0 -2.107284 1.983598 0.748215 6 7 0 1.548475 -1.080827 0.259658 7 7 0 -1.831396 2.689219 -0.369680 8 7 0 -3.692634 3.487777 0.625259 9 7 0 8.589016 0.983239 -1.724626 10 6 0 -1.492579 -0.226755 -0.115884 11 6 0 -0.878227 -1.597557 0.293015 12 6 0 -1.353530 0.788755 1.046288 13 6 0 -2.971505 -0.419545 -0.464815 14 6 0 -0.803507 -2.546907 -0.904041 15 6 0 0.481440 -1.427268 0.908642 16 6 0 -3.932298 -0.775418 0.481630 17 6 0 -3.422680 -0.232987 -1.772409 18 6 0 2.645159 -0.978011 1.082928 19 6 0 -5.275447 -0.939929 0.183834 20 6 0 -4.760324 -0.388439 -2.123517 21 6 0 -3.225104 2.461885 1.316264 22 6 0 2.398286 -1.257586 2.404488 23 6 0 -5.667546 -0.739283 -1.133398 24 6 0 3.930254 -0.573914 0.500100 25 6 0 -2.810310 3.580029 -0.396380 26 6 0 5.129170 -0.655892 1.223939 27 6 0 3.962944 -0.088700 -0.816002 28 6 0 6.328593 -0.255253 0.657046 29 6 0 5.157629 0.313163 -1.393408 30 6 0 6.348405 0.233664 -0.657667 31 6 0 7.583533 0.646743 -1.246542 32 1 0 -1.543338 -2.020635 1.053526 33 1 0 -0.298601 1.051324 1.156135 34 1 0 -1.723735 0.385137 1.987493 35 1 0 -0.125569 -2.143528 -1.657491 36 1 0 -1.792202 -2.676845 -1.352154 37 1 0 -0.433344 -3.525593 -0.587617 38 1 0 -0.968633 1.203497 -1.299709 39 1 0 -2.689899 0.035158 -2.525503 40 1 0 -5.988763 -1.212159 0.953038 41 1 0 -5.102128 -0.241738 -3.142306 42 1 0 -3.647404 2.040629 2.217570 43 1 0 3.080207 -1.234545 3.243036 44 1 0 -2.879188 4.322338 -1.179273 45 1 0 5.130939 -1.048465 2.236087 46 1 0 3.033753 -0.030979 -1.373103 47 1 0 7.253821 -0.322692 1.220345 48 1 0 5.177835 0.690867 -2.410759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442745 0.000000 3 F 8.752930 4.686091 0.000000 4 O 4.559714 4.266599 6.299652 0.000000 5 N 4.998820 3.441239 6.054888 2.947509 0.000000 6 N 2.562494 5.323685 8.682360 3.059184 4.795203 7 N 5.880289 4.572850 6.349318 2.794067 1.350446 8 N 7.090418 4.600799 5.845511 4.737626 2.188837 9 N 9.348663 12.786530 15.666477 9.401978 11.023906 10 C 3.819915 2.890711 5.668661 1.407198 2.451569 11 C 2.841853 3.121701 6.367328 2.394272 3.813458 12 C 3.595661 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149415 6.400369 2.815654 4.995524 15 C 1.750865 4.153213 7.826035 2.989775 4.285002 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238439 9.935471 4.302287 5.609713 19 C 6.538954 2.339440 2.347033 4.867560 4.347734 20 C 7.382438 4.115813 2.357923 4.138551 4.572966 21 C 5.876637 3.473826 5.731810 4.168590 1.341998 22 C 1.713969 5.994546 10.128738 5.049541 5.792122 23 C 7.491777 3.597001 1.341043 4.996301 4.861072 24 C 3.977936 7.602622 11.069883 5.075486 6.561577 25 C 7.021416 5.090711 6.192244 3.991887 2.086369 26 C 4.708572 8.707211 12.385316 6.452552 7.717480 27 C 4.964607 7.998723 10.972960 4.763782 6.602186 28 C 6.082429 9.971764 13.471558 7.362478 8.728390 29 C 6.284085 9.357180 12.179871 5.931389 7.756022 30 C 6.762599 10.267210 13.381586 7.142126 8.748568 31 C 8.187965 11.652179 14.628425 8.364028 9.983896 32 H 2.799622 2.381622 6.073993 3.308868 4.055260 33 H 3.260596 3.879935 7.413525 2.557238 2.075300 34 H 3.274413 2.286754 6.393146 3.354398 2.058640 35 H 4.394226 4.989213 6.953535 2.516414 5.171826 36 H 4.824112 3.972147 5.470343 3.102524 5.121577 37 H 3.893252 4.674584 7.092398 3.844131 5.910813 38 H 5.154297 4.562742 6.351212 0.976446 2.469631 39 H 6.420029 4.494167 4.502894 2.327446 3.853970 40 H 6.955485 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390488 42 H 5.764209 3.041650 5.746409 4.830852 2.129372 43 H 2.451574 6.802575 11.089160 6.083434 6.594743 44 H 7.967115 6.092790 6.628309 4.585796 3.127419 45 H 4.443004 8.699255 12.642759 6.964588 7.987430 46 H 4.885009 7.359796 10.033391 3.818018 5.915131 47 H 6.789381 10.842273 14.475494 8.408989 9.652573 48 H 7.107212 9.822869 12.280793 6.081728 8.045075 6 7 8 9 10 6 N 0.000000 7 N 5.102240 0.000000 8 N 6.962401 2.256502 0.000000 9 N 7.600458 10.645715 12.752788 0.000000 10 C 3.180956 2.946544 4.380329 10.280598 0.000000 11 C 2.481331 4.441188 5.821675 10.017987 1.556832 12 C 3.540587 2.417661 3.596302 10.323275 1.549594 13 C 4.625189 3.312599 4.120128 11.713264 1.531712 14 C 3.005895 5.362753 6.863178 10.067511 2.545410 15 C 1.296058 4.891706 6.454523 8.858749 2.527377 16 C 5.493762 4.140317 4.272341 12.835254 2.571047 17 C 5.436958 3.610972 4.434610 12.073207 2.543502 18 C 1.375158 5.966422 7.766617 6.859905 4.372918 19 C 6.825798 5.033744 4.722788 14.126717 3.861158 20 C 6.779371 4.596362 4.870398 13.425553 3.838605 21 C 6.037738 2.199207 1.322319 12.288484 3.504494 22 C 2.313810 6.415878 7.923599 7.771488 4.749075 23 C 7.357189 5.201340 4.986100 14.372411 4.327629 24 C 2.446966 6.678411 8.638369 5.392420 5.468735 25 C 6.415059 1.323830 1.353053 11.766571 4.038156 26 C 3.732530 7.885358 9.764867 4.832320 6.769552 27 C 2.823299 6.441306 8.571831 4.834790 5.501995 28 C 4.867137 8.735532 10.697489 3.509378 7.859324 29 C 4.207354 7.452526 9.616670 3.511854 6.793294 30 C 5.060503 8.545281 10.632855 2.592412 7.873153 31 C 6.455622 9.673753 11.778245 1.163095 9.187883 32 H 3.327578 4.928613 5.928363 10.927304 2.141985 33 H 2.959972 2.712983 4.211602 9.343081 2.162661 34 H 3.980179 3.297977 3.919007 10.976811 2.202735 35 H 2.758118 5.284293 7.046027 9.258788 2.814122 36 H 4.037987 5.455405 6.747175 11.013839 2.760630 37 H 3.259196 6.373848 7.828243 10.150139 3.496690 38 H 3.739732 1.953634 4.042724 9.569625 1.929140 39 H 5.192914 3.525428 4.780518 11.346990 2.703412 40 H 7.570204 5.852695 5.241092 14.983367 4.725388 41 H 7.517177 5.193809 5.485480 13.818748 4.710446 42 H 6.369778 3.226828 2.152147 12.899185 3.902476 43 H 3.357138 7.250620 8.661666 7.742300 5.762669 44 H 7.132245 2.102471 2.148144 11.956868 4.873165 45 H 4.091621 8.320722 10.051253 5.636787 7.076578 46 H 2.444205 5.663569 7.849801 5.658017 4.701767 47 H 5.835123 9.702627 11.605976 3.487270 8.848402 48 H 4.841722 7.568933 9.783932 3.491764 7.113572 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853257 4.482001 17 C 3.549968 3.642855 1.395766 3.601160 4.884311 18 C 3.663611 4.371763 5.852717 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874843 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799369 2.524884 3.396939 5.990148 5.387962 22 C 3.912727 4.484232 6.145719 4.781233 2.437344 23 C 5.070392 5.069189 2.796047 5.194130 6.515619 24 C 4.920591 5.483936 6.970592 5.317218 3.576232 25 C 5.569166 3.463338 4.003406 6.467173 6.132840 26 C 6.151599 6.644092 8.278205 6.580341 4.721845 27 C 5.190713 5.701135 6.951213 5.363729 4.109383 28 C 7.339792 7.762504 9.368959 7.652158 5.968762 29 C 6.551826 6.969469 8.214741 6.629829 5.495023 30 C 7.515409 7.907678 9.344762 7.677377 6.295498 31 C 8.888672 9.227585 10.637523 8.981044 7.706235 32 H 1.095328 2.815804 2.628404 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176903 2.610199 34 H 2.741755 1.088957 2.866751 4.219558 3.051480 35 H 2.160799 4.173319 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774831 3.728331 39 H 3.727192 3.887349 2.128965 3.585341 4.897901 40 H 5.167373 5.049529 3.426718 5.667201 6.473930 41 H 5.610795 5.714737 3.426387 5.366729 6.999421 42 H 4.960711 2.863730 3.701958 6.235198 5.548600 43 H 4.950111 5.345790 7.143920 5.831276 3.498589 44 H 6.420019 4.446005 4.796294 7.181277 6.979340 45 H 6.339329 6.843926 8.563878 6.879199 4.850097 46 H 4.531413 5.076777 6.085975 4.612427 3.697335 47 H 8.283442 8.680558 10.363707 8.624423 6.868944 48 H 7.015922 7.390499 8.451713 6.966336 6.128706 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747346 0.000000 19 C 1.385567 2.785570 7.971563 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417143 4.103812 6.807886 4.130211 4.723700 22 C 6.633714 7.237396 1.373183 7.994898 8.514924 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865155 7.703646 1.467805 9.218401 9.079862 25 C 4.582541 4.099700 7.261283 5.181078 4.747030 26 C 9.092607 9.071443 2.508775 10.460332 10.444093 27 C 8.030583 7.448689 2.476563 9.331245 8.825805 28 C 10.275565 10.049382 3.777756 11.633850 11.432994 29 C 9.344921 8.606022 3.756578 10.625771 9.969508 30 C 10.392742 9.845532 4.267535 11.713214 11.222280 31 C 11.731304 11.053831 5.696823 13.035217 12.418192 32 H 2.754045 3.835820 4.316415 3.981574 4.806939 33 H 4.122584 4.470536 3.576211 5.447885 5.721539 34 H 2.914149 4.171973 4.665152 4.198053 5.169110 35 H 4.575888 3.812390 4.067586 5.600033 4.977798 36 H 3.399735 2.967746 5.339085 4.184391 3.826428 37 H 4.577055 4.602294 4.331059 5.543172 5.560888 38 H 3.984041 2.882582 4.847208 5.034265 4.194024 39 H 3.353123 1.084445 6.519979 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320358 4.597800 7.070782 3.958577 5.097450 43 H 7.550589 8.273170 2.218366 8.902947 9.538852 44 H 5.463951 4.625817 7.983086 5.940671 5.159621 45 H 9.235526 9.481426 2.741139 10.607374 10.829536 46 H 7.247075 6.471922 2.660819 8.502532 7.838273 47 H 11.219622 11.088385 4.657047 12.587211 12.470982 48 H 9.670079 8.673514 4.626602 10.893232 10.000720 21 22 23 24 25 21 C 0.000000 22 C 6.829437 0.000000 23 C 4.713157 8.822863 0.000000 24 C 7.815455 2.537918 9.737219 0.000000 25 C 2.086972 7.640474 5.231009 7.968320 0.000000 26 C 8.917564 3.035368 11.051383 1.402877 9.143512 27 C 7.919601 3.766431 9.657657 1.403077 7.714443 28 C 9.954423 4.416508 12.138671 2.424502 9.966878 29 C 9.068051 4.950277 10.879323 2.424609 8.669172 30 C 10.025639 5.215751 12.064660 2.800011 9.754409 31 C 11.255637 6.621426 13.323850 4.229327 10.833233 32 H 4.794826 4.236005 4.840826 5.688540 5.922406 33 H 3.252652 3.763329 6.105228 4.577662 3.887587 34 H 2.649064 4.456846 5.153439 5.924500 4.131686 35 H 6.297632 4.863580 5.741088 4.854748 6.446499 36 H 5.964915 5.804037 4.338236 6.371787 6.410813 37 H 6.875215 4.702624 5.954685 5.379268 7.495092 38 H 3.676754 5.578005 5.087420 5.513401 3.139376 39 H 4.575437 7.201779 3.376996 7.304222 4.136880 40 H 4.611761 8.511836 2.163332 9.949844 5.906654 41 H 5.541808 9.383767 2.145451 9.744813 5.234352 42 H 1.080808 6.889378 4.799779 8.197953 3.146937 43 H 7.558637 1.081069 9.793960 2.946644 8.433485 44 H 3.131877 8.475295 5.779019 8.553483 1.081059 45 H 9.109999 2.745812 11.316196 2.163445 9.561186 46 H 7.253989 4.022260 8.733371 2.146481 6.938764 47 H 10.843013 5.084530 13.140600 3.409980 10.914750 48 H 9.361442 5.891432 11.013595 3.410165 8.730146 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812776 6.127531 8.077195 7.505802 8.383892 33 H 5.690332 4.832157 6.773178 6.067578 6.938381 34 H 6.973454 6.357863 8.186585 7.667389 8.495837 35 H 6.174785 4.652564 7.111882 5.832431 6.968717 36 H 7.656755 6.333061 8.709094 7.565845 8.673111 37 H 6.516017 5.584956 7.613679 6.829665 7.754291 38 H 6.856335 5.120956 7.694566 6.191330 7.408902 39 H 8.699063 6.870083 9.567975 7.933638 9.231421 40 H 11.135136 10.169962 12.358016 11.492366 12.525593 41 H 11.131715 9.360055 12.045607 10.422532 11.726642 42 H 9.235085 8.464869 10.355039 9.672224 10.556908 43 H 2.934253 4.309057 4.265955 5.311092 5.296437 44 H 9.730982 8.148865 10.445556 8.983862 10.106324 45 H 1.085615 3.405966 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782893 0.000000 33 H 8.250126 3.316147 0.000000 34 H 9.856605 2.587002 1.779317 0.000000 35 H 8.208821 3.061827 4.260694 4.715315 0.000000 36 H 9.947955 2.505960 4.735146 4.531409 1.776324 37 H 9.061616 2.488038 4.899693 4.856965 1.774671 38 H 8.570434 4.032745 2.550151 3.470676 3.470064 39 H 10.370785 4.283729 4.506147 4.628509 3.475040 40 H 13.874469 4.519462 6.127197 4.670323 6.485319 41 H 12.857267 5.782255 6.574380 6.174249 5.530608 42 H 11.835411 4.719742 3.649637 2.548351 6.702730 43 H 6.631402 5.175815 4.582215 5.222797 5.926079 44 H 11.089773 6.855888 4.776306 5.183149 7.044043 45 H 4.584501 6.847593 5.920753 7.007393 6.632494 46 H 4.601720 5.549506 4.321228 5.839559 3.811175 47 H 2.670963 8.961073 7.676661 9.038033 8.127285 48 H 2.672963 8.032912 6.545534 8.189613 6.060305 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967124 4.812266 0.000000 39 H 3.088295 4.639653 2.414611 0.000000 40 H 5.007029 6.211946 6.009324 4.953640 0.000000 41 H 4.482187 6.253614 4.750753 2.505188 4.301126 42 H 6.199941 7.012994 4.499762 5.237888 4.202575 43 H 6.851012 5.680479 6.555432 8.257258 9.353652 44 H 7.085196 8.241494 3.659494 4.497564 6.696781 45 H 7.965988 6.713472 7.401213 9.220221 11.194676 46 H 5.503716 4.984985 4.189082 5.838886 9.392120 47 H 9.694860 8.521725 8.734338 10.631885 13.275113 48 H 7.813037 7.251738 6.267080 7.895844 11.816495 41 42 43 44 45 41 H 0.000000 42 H 6.004473 0.000000 43 H 10.426354 7.552423 0.000000 44 H 5.442954 4.163520 9.270931 0.000000 45 H 11.588510 9.306028 2.292176 10.230950 0.000000 46 H 8.328689 7.862720 4.770688 7.345190 4.296477 47 H 13.103768 11.198949 4.726712 11.402295 2.462744 48 H 10.348070 10.056249 6.330296 8.922991 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4995051569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4451567388 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 0.000003 0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3483 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2245. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000389 -0.000001145 -0.000000575 2 9 0.000000206 -0.000000213 0.000000304 3 9 -0.000000242 0.000000901 0.000000786 4 8 -0.000000176 0.000000388 0.000000245 5 7 0.000000161 -0.000000110 0.000000761 6 7 -0.000000084 -0.000000321 -0.000000522 7 7 0.000000273 0.000000372 0.000001162 8 7 0.000000505 0.000000257 0.000001680 9 7 -0.000000195 -0.000000227 -0.000000952 10 6 -0.000000060 0.000000161 0.000000125 11 6 -0.000000102 0.000000076 -0.000000253 12 6 0.000000212 -0.000000189 0.000000407 13 6 -0.000000077 0.000000339 0.000000343 14 6 -0.000000270 0.000000275 -0.000000541 15 6 0.000000042 -0.000000031 -0.000000443 16 6 0.000000041 0.000000174 0.000000314 17 6 -0.000000254 0.000000704 0.000000469 18 6 0.000000161 -0.000000693 -0.000000642 19 6 -0.000000031 0.000000333 0.000000531 20 6 -0.000000287 0.000000913 0.000000588 21 6 0.000000360 -0.000000161 0.000001085 22 6 0.000000167 -0.000000526 -0.000000587 23 6 -0.000000256 0.000000704 0.000000642 24 6 0.000000078 -0.000000467 -0.000000671 25 6 0.000000083 0.000000070 0.000001105 26 6 0.000000100 -0.000000713 -0.000000887 27 6 -0.000000138 -0.000000121 -0.000000570 28 6 0.000000055 -0.000000675 -0.000000876 29 6 -0.000000205 -0.000000052 -0.000000705 30 6 -0.000000070 -0.000000315 -0.000000847 31 6 -0.000000004 -0.000000214 -0.000000954 32 1 0.000000027 -0.000000173 -0.000000286 33 1 0.000000282 -0.000000298 0.000000344 34 1 0.000000323 -0.000000404 0.000000359 35 1 -0.000000405 0.000000422 -0.000000514 36 1 -0.000000387 0.000000480 -0.000000427 37 1 -0.000000344 0.000000170 -0.000000854 38 1 -0.000000097 0.000000399 0.000000451 39 1 -0.000000355 0.000000869 0.000000409 40 1 0.000000053 0.000000189 0.000000557 41 1 -0.000000462 0.000001202 0.000000681 42 1 0.000000489 -0.000000334 0.000001053 43 1 0.000000356 -0.000001059 -0.000000744 44 1 0.000000171 0.000000537 0.000001569 45 1 0.000000264 -0.000000950 -0.000000998 46 1 -0.000000195 0.000000099 -0.000000449 47 1 0.000000176 -0.000000870 -0.000001102 48 1 -0.000000278 0.000000224 -0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001680 RMS 0.000000544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000048 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 41 DE= -4.73D-11 DEPred=-3.26D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00130 0.00325 0.00368 0.00509 0.00538 Eigenvalues --- 0.00830 0.01008 0.01314 0.01371 0.01511 Eigenvalues --- 0.01815 0.01865 0.01877 0.02041 0.02060 Eigenvalues --- 0.02122 0.02129 0.02145 0.02162 0.02169 Eigenvalues --- 0.02176 0.02196 0.02199 0.02205 0.02223 Eigenvalues --- 0.02243 0.02244 0.02254 0.02264 0.02292 Eigenvalues --- 0.02458 0.02485 0.02513 0.02825 0.03986 Eigenvalues --- 0.04658 0.04913 0.05082 0.05484 0.05647 Eigenvalues --- 0.05676 0.05701 0.05902 0.06545 0.06601 Eigenvalues --- 0.07485 0.07941 0.08327 0.09232 0.12409 Eigenvalues --- 0.14721 0.15017 0.15866 0.15926 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16006 0.16009 Eigenvalues --- 0.16058 0.16086 0.16201 0.16594 0.16950 Eigenvalues --- 0.17308 0.19355 0.20298 0.21909 0.22275 Eigenvalues --- 0.22657 0.22832 0.23425 0.23858 0.24079 Eigenvalues --- 0.24512 0.24638 0.24808 0.24980 0.25008 Eigenvalues --- 0.25150 0.25428 0.25869 0.26185 0.27517 Eigenvalues --- 0.27888 0.28883 0.29596 0.31416 0.31804 Eigenvalues --- 0.32850 0.33138 0.34234 0.34445 0.34465 Eigenvalues --- 0.34587 0.34616 0.34730 0.34870 0.35337 Eigenvalues --- 0.35351 0.35401 0.35424 0.35468 0.35535 Eigenvalues --- 0.35560 0.35902 0.35956 0.36031 0.36231 Eigenvalues --- 0.37025 0.41187 0.41592 0.42389 0.42780 Eigenvalues --- 0.42900 0.44701 0.45285 0.45382 0.45956 Eigenvalues --- 0.46476 0.46882 0.47037 0.47434 0.47629 Eigenvalues --- 0.48186 0.49277 0.49637 0.50398 0.52200 Eigenvalues --- 0.52786 0.53798 0.54973 0.56239 0.60604 Eigenvalues --- 0.64944 0.65216 1.26594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-7.64702903D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54920 0.45080 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 -0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 -0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 -0.00000 0.00000 1.84522 R7 2.55197 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 -0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 0.00000 2.49882 R14 2.55690 0.00000 -0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 0.00000 2.19793 R16 2.94199 0.00000 -0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 -0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 0.00000 2.83880 R21 2.06987 -0.00000 -0.00000 0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 -0.00000 0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 -0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 -0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 -0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 -0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 -0.00000 0.00000 2.04807 R36 2.62290 0.00000 -0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 -0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 -0.00000 0.00000 2.65094 R48 2.05094 0.00000 -0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 -0.00000 0.00000 -0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 -0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 -0.00000 0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95711 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 0.00000 1.90026 A11 1.93694 -0.00000 -0.00000 0.00000 -0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 -0.00000 0.00000 1.90713 A14 1.91769 0.00000 -0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 -0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 0.00000 -0.00000 1.85755 A18 1.92501 -0.00000 -0.00000 0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 -0.00000 0.00000 -0.00000 1.91059 A20 1.88478 0.00000 -0.00000 0.00000 -0.00000 1.88478 A21 1.91841 0.00000 0.00000 -0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 0.00000 0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 -0.00000 0.00000 -0.00000 1.92875 A32 1.92375 0.00000 -0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 -0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 -0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 -0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 0.00000 0.00000 -0.00000 0.00000 2.04551 A41 2.15579 0.00000 -0.00000 0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 -0.00000 0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 -0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 -0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 -0.00000 0.00000 -0.00000 2.07270 A47 2.20881 0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 -0.00000 0.00000 2.11215 A50 2.12185 -0.00000 -0.00000 0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 -0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 -0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 -0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 -0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 -0.00000 0.00000 2.25076 A60 2.06930 0.00000 -0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 0.00000 2.08622 A62 2.12766 -0.00000 -0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 0.00000 2.08067 A65 2.07634 0.00000 -0.00000 0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 -0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 -0.00000 0.00000 0.00000 2.12206 A68 2.15565 0.00000 0.00000 -0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 -0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 0.00000 -0.00000 0.00000 -0.00000 2.07157 A74 2.10450 -0.00000 -0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 0.00000 2.09081 A79 2.10281 0.00000 -0.00000 0.00000 -0.00000 2.10281 A80 2.08956 0.00000 -0.00000 0.00000 0.00000 2.08956 A81 2.09392 -0.00000 -0.00000 0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00001 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D3 -0.00480 -0.00000 -0.00000 -0.00000 -0.00001 -0.00480 D4 3.12487 -0.00000 0.00000 -0.00000 0.00000 3.12487 D5 -2.84284 0.00000 -0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 -0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 -0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 -0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 -0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00001 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00001 -2.27057 D15 -0.20050 0.00000 0.00000 0.00000 0.00001 -0.20050 D16 -0.02250 -0.00000 -0.00000 0.00000 0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 -0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 -0.00000 -0.00000 -0.00000 0.15702 D20 -0.00411 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 -0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D23 -3.12614 0.00000 -0.00000 0.00000 -0.00000 -3.12614 D24 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 -0.00000 0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 -0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 -0.00000 -0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 -0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 -0.00000 -0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 -0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 -0.00000 -0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 -0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 -0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 -0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 -0.00000 0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 -0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 -0.00000 0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 -0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 0.00000 -0.00000 0.00000 -0.00000 -2.96150 D47 1.21289 0.00000 -0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 0.00000 -0.00000 0.00000 -0.00000 -3.04497 D49 0.08918 -0.00000 -0.00000 0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 -0.00000 0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 -0.00000 0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 0.00000 -3.07542 D57 -1.04854 0.00000 0.00000 -0.00000 -0.00000 -1.04854 D58 3.13723 0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 -0.00000 -0.00000 -0.00000 1.88658 D64 -1.23760 -0.00000 -0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23445 0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92455 -0.00000 -0.00000 -0.00000 -0.00000 0.92455 D67 -0.14731 -0.00000 -0.00000 -0.00000 -0.00000 -0.14732 D68 3.01169 -0.00000 -0.00000 -0.00000 -0.00000 3.01169 D69 -0.00364 -0.00000 -0.00000 0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 -0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 0.00000 -0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 -0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 -0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 -0.00000 0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 -0.00000 0.00000 -0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 -0.00000 0.00000 -0.00000 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D89 -2.95819 -0.00000 -0.00004 -0.00000 -0.00004 -2.95823 D90 0.18626 -0.00000 -0.00004 0.00000 -0.00004 0.18622 D91 0.20056 -0.00000 -0.00004 0.00000 -0.00004 0.20053 D92 -2.93817 -0.00000 -0.00004 0.00000 -0.00004 -2.93821 D93 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 -0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 -0.00000 0.00000 0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00000 0.00000 -0.00000 0.02616 D103 0.00902 0.00000 -0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 -0.00000 -0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 -0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 -0.00000 0.00000 3.12314 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 -0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.288247D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666347 2.622482 2 9 0 -3.555398 -0.966409 1.769295 3 9 0 -6.962338 -0.892108 -1.447332 4 8 0 -0.771059 0.250105 -1.225936 5 7 0 -2.107288 1.983595 0.748226 6 7 0 1.548476 -1.080828 0.259655 7 7 0 -1.831400 2.689221 -0.369666 8 7 0 -3.692635 3.487777 0.625280 9 7 0 8.589018 0.983226 -1.724633 10 6 0 -1.492579 -0.226754 -0.115883 11 6 0 -0.878226 -1.597557 0.293011 12 6 0 -1.353532 0.788752 1.046294 13 6 0 -2.971504 -0.419543 -0.464817 14 6 0 -0.803506 -2.546902 -0.904049 15 6 0 0.481441 -1.427270 0.908638 16 6 0 -3.932299 -0.775421 0.481625 17 6 0 -3.422678 -0.232978 -1.772410 18 6 0 2.645159 -0.978011 1.082926 19 6 0 -5.275447 -0.939931 0.183826 20 6 0 -4.760321 -0.388429 -2.123521 21 6 0 -3.225106 2.461881 1.316279 22 6 0 2.398284 -1.257585 2.404486 23 6 0 -5.667545 -0.739280 -1.133404 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810314 3.580032 -0.396361 26 6 0 5.129164 -0.655851 1.223952 27 6 0 3.962951 -0.088743 -0.816019 28 6 0 6.328588 -0.255215 0.657058 29 6 0 5.157637 0.313117 -1.393427 30 6 0 6.348406 0.233658 -0.657671 31 6 0 7.583535 0.646733 -1.246548 32 1 0 -1.543337 -2.020638 1.053520 33 1 0 -0.298604 1.051321 1.156144 34 1 0 -1.723739 0.385129 1.987497 35 1 0 -0.125568 -2.143520 -1.657497 36 1 0 -1.792201 -2.676839 -1.352162 37 1 0 -0.433343 -3.525589 -0.587629 38 1 0 -0.968634 1.203505 -1.299701 39 1 0 -2.689896 0.035171 -2.525502 40 1 0 -5.988764 -1.212166 0.953029 41 1 0 -5.102125 -0.241723 -3.142309 42 1 0 -3.647405 2.040622 2.217584 43 1 0 3.080204 -1.234546 3.243036 44 1 0 -2.879192 4.322344 -1.179251 45 1 0 5.130929 -1.048387 2.236115 46 1 0 3.033765 -0.031052 -1.373131 47 1 0 7.253811 -0.322622 1.220369 48 1 0 5.177847 0.690787 -2.410790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559713 4.266599 6.299651 0.000000 5 N 4.998819 3.441240 6.054887 2.947509 0.000000 6 N 2.562493 5.323686 8.682360 3.059184 4.795206 7 N 5.880288 4.572850 6.349315 2.794067 1.350446 8 N 7.090416 4.600802 5.845517 4.737629 2.188837 9 N 9.348665 12.786534 15.666476 9.401979 11.023916 10 C 3.819915 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595660 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149414 6.400368 2.815655 4.995524 15 C 1.750865 4.153214 7.826036 2.989774 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238441 9.935471 4.302285 5.609714 19 C 6.538955 2.339440 2.347033 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138550 4.572966 21 C 5.876636 3.473829 5.731814 4.168592 1.341998 22 C 1.713969 5.994546 10.128738 5.049538 5.792118 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602625 11.069883 5.075485 6.561580 25 C 7.021415 5.090711 6.192243 3.991888 2.086369 26 C 4.708572 8.707208 12.385314 6.452546 7.717463 27 C 4.964609 7.998732 10.972962 4.763790 6.602215 28 C 6.082430 9.971763 13.471556 7.362472 8.728378 29 C 6.284087 9.357188 12.179871 5.931396 7.756049 30 C 6.762601 10.267213 13.381585 7.142127 8.748576 31 C 8.187967 11.652183 14.628424 8.364029 9.983905 32 H 2.799622 2.381622 6.073995 3.308868 4.055259 33 H 3.260594 3.879935 7.413525 2.557238 2.075300 34 H 3.274413 2.286754 6.393146 3.354398 2.058640 35 H 4.394227 4.989211 6.953533 2.516415 5.171827 36 H 4.824112 3.972144 5.470342 3.102526 5.121577 37 H 3.893253 4.674582 7.092397 3.844132 5.910813 38 H 5.154296 4.562742 6.351211 0.976446 2.469631 39 H 6.420029 4.494167 4.502894 2.327446 3.853970 40 H 6.955487 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599297 4.761566 5.390487 42 H 5.764208 3.041655 5.746417 4.830854 2.129372 43 H 2.451573 6.802575 11.089160 6.083430 6.594739 44 H 7.967114 6.092790 6.628307 4.585797 3.127419 45 H 4.443003 8.699248 12.642757 6.964578 7.987397 46 H 4.885012 7.359810 10.033394 3.818036 5.915182 47 H 6.789381 10.842268 14.475491 8.408980 9.652550 48 H 7.107215 9.822881 12.280794 6.081740 8.045118 6 7 8 9 10 6 N 0.000000 7 N 5.102244 0.000000 8 N 6.962405 2.256502 0.000000 9 N 7.600457 10.645726 12.752799 0.000000 10 C 3.180958 2.946543 4.380332 10.280600 0.000000 11 C 2.481331 4.441188 5.821677 10.017986 1.556832 12 C 3.540591 2.417661 3.596303 10.323283 1.549594 13 C 4.625190 3.312598 4.120132 11.713265 1.531712 14 C 3.005894 5.362753 6.863181 10.067506 2.545410 15 C 1.296058 4.891707 6.454524 8.858749 2.527377 16 C 5.493763 4.140316 4.272345 12.835256 2.571047 17 C 5.436958 3.610970 4.434615 12.073205 2.543502 18 C 1.375158 5.966423 7.766617 6.859905 4.372918 19 C 6.825799 5.033742 4.722793 14.126718 3.861158 20 C 6.779371 4.596359 4.870404 13.425551 3.838605 21 C 6.037742 2.199207 1.322319 12.288494 3.504496 22 C 2.313810 6.415874 7.923594 7.771490 4.749073 23 C 7.357189 5.201338 4.986106 14.372410 4.327629 24 C 2.446966 6.678414 8.638371 5.392421 5.468736 25 C 6.415063 1.323830 1.353053 11.766583 4.038156 26 C 3.732533 7.885341 9.764846 4.832320 6.769547 27 C 2.823295 6.441337 8.571863 4.834790 5.502004 28 C 4.867138 8.735518 10.697472 3.509378 7.859320 29 C 4.207351 7.452557 9.616702 3.511855 6.793302 30 C 5.060503 8.545290 10.632862 2.592412 7.873155 31 C 6.455622 9.673763 11.778255 1.163095 9.187885 32 H 3.327577 4.928612 5.928365 10.927303 2.141985 33 H 2.959976 2.712984 4.211601 9.343091 2.162661 34 H 3.980183 3.297977 3.919007 10.976820 2.202735 35 H 2.758117 5.284294 7.046030 9.258783 2.814123 36 H 4.037986 5.455404 6.747178 11.013834 2.760630 37 H 3.259195 6.373848 7.828246 10.150132 3.496690 38 H 3.739735 1.953634 4.042726 9.569629 1.929140 39 H 5.192914 3.525426 4.780523 11.346987 2.703412 40 H 7.570205 5.852693 5.241097 14.983369 4.725388 41 H 7.517177 5.193806 5.485486 13.818744 4.710446 42 H 6.369782 3.226828 2.152147 12.899194 3.902478 43 H 3.357138 7.250616 8.661659 7.742305 5.762667 44 H 7.132249 2.102471 2.148145 11.956881 4.873165 45 H 4.091627 8.320688 10.051212 5.636786 7.076570 46 H 2.444198 5.663627 7.849858 5.658017 4.701783 47 H 5.835125 9.702601 11.605944 3.487271 8.848395 48 H 4.841718 7.568982 9.783984 3.491764 7.113583 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371765 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396943 5.990151 5.387963 22 C 3.912727 4.484229 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483939 6.970593 5.317217 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132841 26 C 6.151602 6.644080 8.278201 6.580353 4.721848 27 C 5.190709 5.701158 6.951219 5.363712 4.109381 28 C 7.339794 7.762496 9.368955 7.652167 5.968764 29 C 6.551823 6.969490 8.214745 6.629813 5.495021 30 C 7.515408 7.907685 9.344763 7.677374 6.295498 31 C 8.888671 9.227593 10.637523 8.981040 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866750 4.219558 3.051482 35 H 2.160799 4.173320 3.534676 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960714 2.863730 3.701963 6.235201 5.548601 43 H 4.950110 5.345786 7.143919 5.831277 3.498589 44 H 6.420019 4.446006 4.796294 7.181278 6.979341 45 H 6.339336 6.843902 8.563872 6.879222 4.850102 46 H 4.531406 5.076817 6.085985 4.612395 3.697330 47 H 8.283446 8.680542 10.363701 8.624438 6.868946 48 H 7.015916 7.390531 8.451720 6.966311 6.128703 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417147 4.103816 6.807887 4.130215 4.723704 22 C 6.633713 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865156 7.703645 1.467805 9.218402 9.079861 25 C 4.582541 4.099700 7.261283 5.181078 4.747030 26 C 9.092605 9.071440 2.508776 10.460330 10.444090 27 C 8.030590 7.448691 2.476563 9.331249 8.825806 28 C 10.275563 10.049378 3.777757 11.633848 11.432991 29 C 9.344927 8.606024 3.756578 10.625775 9.969508 30 C 10.392744 9.845531 4.267535 11.713215 11.222278 31 C 11.731306 11.053830 5.696823 13.035218 12.418190 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576212 5.447885 5.721538 34 H 2.914149 4.171972 4.665155 4.198053 5.169110 35 H 4.575886 3.812389 4.067587 5.600032 4.977796 36 H 3.399733 2.967746 5.339086 4.184389 3.826428 37 H 4.577053 4.602294 4.331060 5.543171 5.560888 38 H 3.984041 2.882580 4.847208 5.034264 4.194022 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320364 4.597806 7.070782 3.958585 5.097457 43 H 7.550588 8.273168 2.218366 8.902947 9.538851 44 H 5.463951 4.625816 7.983087 5.940670 5.159620 45 H 9.235521 9.481422 2.741140 10.607371 10.829534 46 H 7.247085 6.471928 2.660819 8.502540 7.838277 47 H 11.219617 11.088380 4.657048 12.587208 12.470978 48 H 9.670087 8.673518 4.626602 10.893238 10.000721 21 22 23 24 25 21 C 0.000000 22 C 6.829432 0.000000 23 C 4.713161 8.822863 0.000000 24 C 7.815458 2.537919 9.737219 0.000000 25 C 2.086972 7.640470 5.231009 7.968323 0.000000 26 C 8.917545 3.035367 11.051381 1.402877 9.143492 27 C 7.919630 3.766434 9.657659 1.403077 7.714476 28 C 9.954408 4.416508 12.138669 2.424502 9.966862 29 C 9.068080 4.950281 10.879325 2.424609 8.669205 30 C 10.025646 5.215753 12.064660 2.800011 9.754417 31 C 11.255646 6.621428 13.323849 4.229328 10.833243 32 H 4.794827 4.236005 4.840827 5.688540 5.922405 33 H 3.252650 3.763325 6.105228 4.577666 3.887588 34 H 2.649063 4.456844 5.153439 5.924504 4.131686 35 H 6.297634 4.863581 5.741086 4.854748 6.446500 36 H 5.964917 5.804038 4.338235 6.371786 6.410814 37 H 6.875216 4.702627 5.954684 5.379267 7.495093 38 H 3.676755 5.578002 5.087419 5.513402 3.139377 39 H 4.575440 7.201776 3.376996 7.304220 4.136880 40 H 4.611766 8.511837 2.163332 9.949846 5.906654 41 H 5.541813 9.383765 2.145451 9.744812 5.234351 42 H 1.080808 6.889373 4.799786 8.197955 3.146937 43 H 7.558630 1.081069 9.793959 2.946646 8.433479 44 H 3.131877 8.475290 5.779018 8.553486 1.081059 45 H 9.109961 2.745808 11.316194 2.163446 9.561147 46 H 7.254041 4.022264 8.733376 2.146481 6.938823 47 H 10.842986 5.084528 13.140597 3.409980 10.914720 48 H 9.361487 5.891436 11.013598 3.410166 8.730200 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812780 6.127528 8.077197 7.505798 8.383891 33 H 5.690317 4.832186 6.773167 6.067604 6.938389 34 H 6.973444 6.357884 8.186579 7.667409 8.495845 35 H 6.174797 4.652546 7.111891 5.832414 6.968714 36 H 7.656766 6.333046 8.709101 7.565830 8.673108 37 H 6.516035 5.584932 7.613692 6.829643 7.754287 38 H 6.856324 5.120975 7.694558 6.191346 7.408905 39 H 8.699059 6.870085 9.567971 7.933639 9.231419 40 H 11.135134 10.169967 12.358014 11.492371 12.525595 41 H 11.131712 9.360055 12.045603 10.422530 11.726639 42 H 9.235066 8.464896 10.355025 9.672251 10.556915 43 H 2.934250 4.309064 4.265955 5.311099 5.296441 44 H 9.730961 8.148899 10.445539 8.983897 10.106333 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250136 3.316146 0.000000 34 H 9.856613 2.587001 1.779317 0.000000 35 H 8.208816 3.061827 4.260695 4.715315 0.000000 36 H 9.947950 2.505960 4.735146 4.531408 1.776323 37 H 9.061610 2.488038 4.899694 4.856965 1.774671 38 H 8.570439 4.032744 2.550152 3.470676 3.470065 39 H 10.370782 4.283730 4.506146 4.628508 3.475040 40 H 13.874471 4.519463 6.127198 4.670323 6.485317 41 H 12.857264 5.782256 6.574380 6.174249 5.530607 42 H 11.835419 4.719744 3.649635 2.548351 6.702733 43 H 6.631407 5.175814 4.582210 5.222795 5.926081 44 H 11.089784 6.855888 4.776306 5.183149 7.044044 45 H 4.584501 6.847600 5.920721 7.007371 6.632518 46 H 4.601720 5.549500 4.321278 5.839595 3.811137 47 H 2.670963 8.961077 7.676640 9.038019 8.127300 48 H 2.672964 8.032906 6.545573 8.189642 6.060277 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088297 4.639654 2.414609 0.000000 40 H 5.007026 6.211944 6.009323 4.953640 0.000000 41 H 4.482188 6.253614 4.750751 2.505188 4.301126 42 H 6.199944 7.012997 4.499764 5.237893 4.202583 43 H 6.851013 5.680482 6.555428 8.257255 9.353652 44 H 7.085197 8.241495 3.659495 4.497564 6.696780 45 H 7.966010 6.713507 7.401195 9.220217 11.194673 46 H 5.503688 4.984941 4.189119 5.838891 9.392128 47 H 9.694874 8.521748 8.734324 10.631880 13.275110 48 H 7.813013 7.251703 6.267107 7.895846 11.816502 41 42 43 44 45 41 H 0.000000 42 H 6.004479 0.000000 43 H 10.426353 7.552417 0.000000 44 H 5.442953 4.163520 9.270925 0.000000 45 H 11.588509 9.305991 2.292165 10.230910 0.000000 46 H 8.328690 7.862767 4.770697 7.345251 4.296478 47 H 13.103764 11.198922 4.726709 11.402264 2.462743 48 H 10.348068 10.056290 6.330305 8.923048 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992050803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448566955 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2984 209. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2984 209. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000213 -0.000000670 -0.000000503 2 9 0.000000192 -0.000000208 0.000000260 3 9 -0.000000265 0.000000895 0.000000779 4 8 -0.000000130 0.000000356 0.000000184 5 7 0.000000331 -0.000000104 0.000000877 6 7 -0.000000003 -0.000000158 -0.000000445 7 7 0.000000131 0.000000197 0.000000925 8 7 0.000000365 0.000000055 0.000001365 9 7 -0.000000144 -0.000000198 -0.000000970 10 6 -0.000000017 0.000000143 0.000000180 11 6 -0.000000042 -0.000000046 -0.000000267 12 6 0.000000239 -0.000000211 0.000000408 13 6 -0.000000085 0.000000333 0.000000369 14 6 -0.000000326 0.000000294 -0.000000535 15 6 0.000000025 -0.000000361 -0.000000456 16 6 0.000000014 0.000000153 0.000000409 17 6 -0.000000283 0.000000715 0.000000406 18 6 0.000000107 -0.000000457 -0.000000624 19 6 -0.000000038 0.000000341 0.000000513 20 6 -0.000000333 0.000000907 0.000000593 21 6 0.000000362 -0.000000035 0.000001114 22 6 0.000000283 -0.000000890 -0.000000738 23 6 -0.000000194 0.000000713 0.000000652 24 6 -0.000000019 -0.000000434 -0.000000721 25 6 0.000000212 0.000000387 0.000001466 26 6 0.000000151 -0.000000729 -0.000000911 27 6 -0.000000084 -0.000000083 -0.000000574 28 6 0.000000105 -0.000000654 -0.000001004 29 6 -0.000000173 -0.000000040 -0.000000621 30 6 -0.000000080 -0.000000326 -0.000000823 31 6 -0.000000162 -0.000000277 -0.000000888 32 1 0.000000004 -0.000000171 -0.000000294 33 1 0.000000255 -0.000000293 0.000000332 34 1 0.000000323 -0.000000406 0.000000371 35 1 -0.000000382 0.000000436 -0.000000540 36 1 -0.000000390 0.000000475 -0.000000436 37 1 -0.000000337 0.000000171 -0.000000853 38 1 -0.000000089 0.000000413 0.000000475 39 1 -0.000000342 0.000000858 0.000000405 40 1 0.000000062 0.000000191 0.000000560 41 1 -0.000000456 0.000001200 0.000000688 42 1 0.000000483 -0.000000334 0.000001096 43 1 0.000000399 -0.000001108 -0.000000742 44 1 0.000000172 0.000000495 0.000001582 45 1 0.000000256 -0.000001006 -0.000000984 46 1 -0.000000177 0.000000126 -0.000000425 47 1 0.000000154 -0.000000892 -0.000001115 48 1 -0.000000286 0.000000235 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001582 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000018 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 42 DE= 1.05D-11 DEPred=-2.29D-11 R=-4.57D-01 Trust test=-4.57D-01 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00159 0.00308 0.00365 0.00500 0.00539 Eigenvalues --- 0.00829 0.01007 0.01281 0.01369 0.01511 Eigenvalues --- 0.01815 0.01858 0.01877 0.02042 0.02060 Eigenvalues --- 0.02122 0.02128 0.02146 0.02162 0.02169 Eigenvalues --- 0.02175 0.02196 0.02199 0.02204 0.02223 Eigenvalues --- 0.02242 0.02244 0.02254 0.02264 0.02287 Eigenvalues --- 0.02454 0.02481 0.02512 0.02826 0.03986 Eigenvalues --- 0.04664 0.04913 0.05082 0.05485 0.05644 Eigenvalues --- 0.05676 0.05701 0.05899 0.06541 0.06592 Eigenvalues --- 0.07488 0.07940 0.08322 0.09227 0.12399 Eigenvalues --- 0.14714 0.15004 0.15844 0.15917 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16056 0.16087 0.16169 0.16571 0.16950 Eigenvalues --- 0.17292 0.19361 0.20291 0.21880 0.22244 Eigenvalues --- 0.22646 0.22789 0.23398 0.23858 0.24058 Eigenvalues --- 0.24515 0.24631 0.24813 0.24976 0.25005 Eigenvalues --- 0.25148 0.25433 0.25868 0.26186 0.27477 Eigenvalues --- 0.27877 0.28869 0.29593 0.31408 0.31784 Eigenvalues --- 0.32852 0.33140 0.34233 0.34444 0.34466 Eigenvalues --- 0.34586 0.34619 0.34729 0.34874 0.35335 Eigenvalues --- 0.35350 0.35402 0.35423 0.35468 0.35535 Eigenvalues --- 0.35561 0.35900 0.35956 0.36032 0.36234 Eigenvalues --- 0.37022 0.41177 0.41594 0.42387 0.42759 Eigenvalues --- 0.42886 0.44677 0.45285 0.45378 0.45955 Eigenvalues --- 0.46477 0.46819 0.47043 0.47434 0.47628 Eigenvalues --- 0.48173 0.49293 0.49636 0.50315 0.52203 Eigenvalues --- 0.52780 0.53793 0.54939 0.56240 0.60609 Eigenvalues --- 0.64965 0.65132 1.26576 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-7.77411504D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58593800D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 -0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 -0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23445 D66 0.92455 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14731 D68 3.01169 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95823 0.00000 0.00000 0.00003 0.00003 -2.95820 D90 0.18622 0.00000 0.00000 0.00003 0.00003 0.18625 D91 0.20053 0.00000 0.00000 0.00003 0.00003 0.20056 D92 -2.93821 0.00000 0.00000 0.00003 0.00003 -2.93818 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02616 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12314 -0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.480595D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666343 2.622485 2 9 0 -3.555397 -0.966402 1.769299 3 9 0 -6.962339 -0.892110 -1.447326 4 8 0 -0.771059 0.250100 -1.225939 5 7 0 -2.107285 1.983597 0.748218 6 7 0 1.548476 -1.080828 0.259657 7 7 0 -1.831397 2.689220 -0.369676 8 7 0 -3.692634 3.487777 0.625265 9 7 0 8.589016 0.983237 -1.724628 10 6 0 -1.492579 -0.226755 -0.115884 11 6 0 -0.878227 -1.597557 0.293014 12 6 0 -1.353530 0.788754 1.046290 13 6 0 -2.971504 -0.419545 -0.464815 14 6 0 -0.803507 -2.546906 -0.904043 15 6 0 0.481440 -1.427269 0.908641 16 6 0 -3.932298 -0.775419 0.481629 17 6 0 -3.422679 -0.232984 -1.772409 18 6 0 2.645159 -0.978011 1.082927 19 6 0 -5.275447 -0.939929 0.183831 20 6 0 -4.760322 -0.388436 -2.123518 21 6 0 -3.225104 2.461884 1.316268 22 6 0 2.398285 -1.257585 2.404488 23 6 0 -5.667546 -0.739282 -1.133400 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810311 3.580030 -0.396375 26 6 0 5.129168 -0.655881 1.223942 27 6 0 3.962945 -0.088712 -0.816006 28 6 0 6.328592 -0.255242 0.657049 29 6 0 5.157631 0.313151 -1.393413 30 6 0 6.348405 0.233663 -0.657668 31 6 0 7.583533 0.646741 -1.246543 32 1 0 -1.543338 -2.020636 1.053525 33 1 0 -0.298602 1.051323 1.156138 34 1 0 -1.723736 0.385135 1.987495 35 1 0 -0.125569 -2.143526 -1.657492 36 1 0 -1.792203 -2.676844 -1.352155 37 1 0 -0.433344 -3.525592 -0.587620 38 1 0 -0.968633 1.203499 -1.299706 39 1 0 -2.689898 0.035162 -2.525502 40 1 0 -5.988763 -1.212161 0.953035 41 1 0 -5.102127 -0.241733 -3.142307 42 1 0 -3.647404 2.040628 2.217574 43 1 0 3.080206 -1.234544 3.243036 44 1 0 -2.879188 4.322340 -1.179267 45 1 0 5.130936 -1.048444 2.236095 46 1 0 3.033756 -0.030999 -1.373110 47 1 0 7.253818 -0.322673 1.220351 48 1 0 5.177838 0.690845 -2.410767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559714 4.266599 6.299652 0.000000 5 N 4.998821 3.441239 6.054887 2.947509 0.000000 6 N 2.562494 5.323685 8.682360 3.059184 4.795204 7 N 5.880289 4.572850 6.349317 2.794067 1.350446 8 N 7.090418 4.600800 5.845513 4.737627 2.188837 9 N 9.348663 12.786531 15.666476 9.401977 11.023908 10 C 3.819916 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595661 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149415 6.400368 2.815654 4.995524 15 C 1.750866 4.153214 7.826035 2.989775 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318721 17 C 6.226161 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238440 9.935471 4.302286 5.609713 19 C 6.538955 2.339440 2.347033 4.867560 4.347734 20 C 7.382439 4.115813 2.357923 4.138551 4.572966 21 C 5.876638 3.473827 5.731811 4.168590 1.341998 22 C 1.713969 5.994546 10.128738 5.049540 5.792120 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602623 11.069882 5.075485 6.561577 25 C 7.021416 5.090711 6.192243 3.991887 2.086369 26 C 4.708572 8.707210 12.385315 6.452550 7.717475 27 C 4.964607 7.998726 10.972960 4.763783 6.602193 28 C 6.082429 9.971764 13.471557 7.362476 8.728386 29 C 6.284086 9.357182 12.179870 5.931390 7.756028 30 C 6.762600 10.267210 13.381585 7.142126 8.748569 31 C 8.187966 11.652180 14.628424 8.364027 9.983898 32 H 2.799622 2.381622 6.073994 3.308868 4.055260 33 H 3.260596 3.879935 7.413525 2.557238 2.075300 34 H 3.274414 2.286754 6.393146 3.354398 2.058640 35 H 4.394226 4.989212 6.953534 2.516414 5.171826 36 H 4.824112 3.972146 5.470342 3.102525 5.121577 37 H 3.893252 4.674584 7.092397 3.844132 5.910813 38 H 5.154297 4.562742 6.351211 0.976446 2.469631 39 H 6.420029 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599296 4.761566 5.390487 42 H 5.764210 3.041651 5.746411 4.830852 2.129372 43 H 2.451574 6.802575 11.089160 6.083432 6.594741 44 H 7.967115 6.092790 6.628308 4.585796 3.127419 45 H 4.443004 8.699253 12.642758 6.964584 7.987421 46 H 4.885010 7.359800 10.033391 3.818022 5.915144 47 H 6.789381 10.842271 14.475492 8.408986 9.652566 48 H 7.107213 9.822872 12.280792 6.081730 8.045086 6 7 8 9 10 6 N 0.000000 7 N 5.102241 0.000000 8 N 6.962403 2.256502 0.000000 9 N 7.600458 10.645716 12.752789 0.000000 10 C 3.180956 2.946543 4.380330 10.280598 0.000000 11 C 2.481331 4.441188 5.821675 10.017987 1.556832 12 C 3.540588 2.417661 3.596303 10.323276 1.549594 13 C 4.625189 3.312599 4.120129 11.713264 1.531712 14 C 3.005895 5.362753 6.863179 10.067510 2.545410 15 C 1.296058 4.891706 6.454524 8.858749 2.527377 16 C 5.493763 4.140317 4.272342 12.835254 2.571047 17 C 5.436958 3.610972 4.434612 12.073205 2.543502 18 C 1.375158 5.966422 7.766617 6.859905 4.372918 19 C 6.825798 5.033744 4.722790 14.126716 3.861158 20 C 6.779371 4.596361 4.870400 13.425551 3.838605 21 C 6.037740 2.199207 1.322319 12.288486 3.504495 22 C 2.313810 6.415876 7.923597 7.771488 4.749074 23 C 7.357189 5.201340 4.986101 14.372410 4.327629 24 C 2.446966 6.678411 8.638369 5.392420 5.468735 25 C 6.415060 1.323830 1.353053 11.766573 4.038156 26 C 3.732531 7.885353 9.764861 4.832320 6.769551 27 C 2.823298 6.441313 8.571839 4.834790 5.501997 28 C 4.867137 8.735527 10.697484 3.509378 7.859322 29 C 4.207353 7.452533 9.616678 3.511854 6.793296 30 C 5.060503 8.545282 10.632856 2.592412 7.873153 31 C 6.455622 9.673754 11.778246 1.163095 9.187883 32 H 3.327578 4.928612 5.928364 10.927304 2.141985 33 H 2.959973 2.712983 4.211602 9.343083 2.162661 34 H 3.980181 3.297977 3.919007 10.976813 2.202735 35 H 2.758118 5.284293 7.046028 9.258788 2.814122 36 H 4.037987 5.455405 6.747176 11.013838 2.760630 37 H 3.259196 6.373848 7.828244 10.150138 3.496690 38 H 3.739733 1.953634 4.042724 9.569625 1.929140 39 H 5.192914 3.525427 4.780519 11.346988 2.703412 40 H 7.570204 5.852694 5.241094 14.983367 4.725388 41 H 7.517177 5.193808 5.485482 13.818746 4.710446 42 H 6.369780 3.226828 2.152147 12.899186 3.902476 43 H 3.357138 7.250617 8.661662 7.742301 5.762668 44 H 7.132246 2.102471 2.148144 11.956870 4.873165 45 H 4.091623 8.320712 10.051242 5.636787 7.076576 46 H 2.444203 5.663584 7.849816 5.658016 4.701771 47 H 5.835123 9.702619 11.605966 3.487271 8.848400 48 H 4.841721 7.568945 9.783945 3.491764 7.113574 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482001 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371764 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799369 2.524884 3.396940 5.990149 5.387963 22 C 3.912727 4.484231 6.145718 4.781234 2.437344 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483937 6.970592 5.317218 3.576232 25 C 5.569166 3.463338 4.003406 6.467173 6.132841 26 C 6.151599 6.644088 8.278204 6.580345 4.721846 27 C 5.190712 5.701141 6.951214 5.363724 4.109382 28 C 7.339793 7.762502 9.368957 7.652161 5.968762 29 C 6.551825 6.969474 8.214741 6.629825 5.495023 30 C 7.515408 7.907680 9.344762 7.677377 6.295498 31 C 8.888672 9.227587 10.637522 8.981043 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741755 1.088957 2.866751 4.219558 3.051481 35 H 2.160799 4.173319 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887349 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610795 5.714737 3.426387 5.366729 6.999421 42 H 4.960712 2.863730 3.701959 6.235199 5.548601 43 H 4.950111 5.345788 7.143919 5.831277 3.498589 44 H 6.420019 4.446005 4.796293 7.181277 6.979340 45 H 6.339331 6.843920 8.563876 6.879206 4.850098 46 H 4.531411 5.076788 6.085977 4.612418 3.697334 47 H 8.283443 8.680553 10.363705 8.624428 6.868944 48 H 7.015920 7.390507 8.451714 6.966329 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417144 4.103813 6.807887 4.130212 4.723701 22 C 6.633714 7.237396 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865155 7.703645 1.467805 9.218401 9.079861 25 C 4.582541 4.099700 7.261282 5.181078 4.747030 26 C 9.092607 9.071442 2.508776 10.460332 10.444092 27 C 8.030585 7.448689 2.476563 9.331245 8.825804 28 C 10.275564 10.049380 3.777756 11.633849 11.432992 29 C 9.344922 8.606022 3.756578 10.625772 9.969507 30 C 10.392742 9.845531 4.267535 11.713213 11.222279 31 C 11.731304 11.053830 5.696823 13.035216 12.418190 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576211 5.447885 5.721539 34 H 2.914149 4.171972 4.665153 4.198053 5.169110 35 H 4.575887 3.812389 4.067587 5.600032 4.977797 36 H 3.399734 2.967746 5.339086 4.184390 3.826428 37 H 4.577054 4.602294 4.331060 5.543172 5.560888 38 H 3.984041 2.882581 4.847208 5.034264 4.194024 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320359 4.597801 7.070782 3.958579 5.097452 43 H 7.550588 8.273169 2.218366 8.902947 9.538852 44 H 5.463951 4.625816 7.983086 5.940671 5.159621 45 H 9.235524 9.481424 2.741139 10.607373 10.829535 46 H 7.247077 6.471923 2.660819 8.502534 7.838274 47 H 11.219620 11.088383 4.657047 12.587210 12.470980 48 H 9.670081 8.673514 4.626602 10.893233 10.000719 21 22 23 24 25 21 C 0.000000 22 C 6.829435 0.000000 23 C 4.713158 8.822863 0.000000 24 C 7.815456 2.537918 9.737218 0.000000 25 C 2.086972 7.640472 5.231009 7.968320 0.000000 26 C 8.917559 3.035368 11.051382 1.402877 9.143505 27 C 7.919608 3.766432 9.657657 1.403077 7.714451 28 C 9.954419 4.416508 12.138670 2.424502 9.966872 29 C 9.068058 4.950278 10.879323 2.424609 8.669179 30 C 10.025640 5.215752 12.064659 2.800011 9.754409 31 C 11.255638 6.621426 13.323849 4.229327 10.833234 32 H 4.794826 4.236005 4.840826 5.688540 5.922406 33 H 3.252651 3.763327 6.105228 4.577663 3.887587 34 H 2.649064 4.456845 5.153439 5.924501 4.131686 35 H 6.297632 4.863581 5.741087 4.854749 6.446499 36 H 5.964915 5.804037 4.338235 6.371787 6.410813 37 H 6.875215 4.702626 5.954684 5.379268 7.495092 38 H 3.676754 5.578004 5.087420 5.513401 3.139376 39 H 4.575438 7.201777 3.376996 7.304221 4.136880 40 H 4.611763 8.511836 2.163332 9.949845 5.906654 41 H 5.541809 9.383766 2.145451 9.744812 5.234351 42 H 1.080808 6.889376 4.799780 8.197954 3.146937 43 H 7.558634 1.081069 9.793959 2.946645 8.433482 44 H 3.131877 8.475293 5.779019 8.553483 1.081059 45 H 9.109989 2.745811 11.316196 2.163445 9.561175 46 H 7.254003 4.022261 8.733372 2.146481 6.938779 47 H 10.843005 5.084529 13.140599 3.409980 10.914741 48 H 9.361453 5.891432 11.013595 3.410165 8.730159 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127530 8.077195 7.505801 8.383892 33 H 5.690328 4.832165 6.773175 6.067585 6.938383 34 H 6.973451 6.357869 8.186583 7.667394 8.495839 35 H 6.174789 4.652560 7.111885 5.832427 6.968717 36 H 7.656758 6.333057 8.709096 7.565841 8.673111 37 H 6.516022 5.584950 7.613683 6.829660 7.754291 38 H 6.856331 5.120961 7.694563 6.191333 7.408902 39 H 8.699061 6.870083 9.567973 7.933637 9.231420 40 H 11.135136 10.169963 12.358015 11.492367 12.525593 41 H 11.131714 9.360054 12.045605 10.422531 11.726640 42 H 9.235079 8.464876 10.355035 9.672231 10.556909 43 H 2.934252 4.309059 4.265955 5.311094 5.296438 44 H 9.730975 8.148873 10.445550 8.983870 10.106325 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250128 3.316147 0.000000 34 H 9.856607 2.587002 1.779317 0.000000 35 H 8.208820 3.061827 4.260695 4.715315 0.000000 36 H 9.947954 2.505960 4.735146 4.531408 1.776324 37 H 9.061615 2.488038 4.899694 4.856965 1.774671 38 H 8.570435 4.032745 2.550151 3.470676 3.470064 39 H 10.370783 4.283729 4.506146 4.628509 3.475040 40 H 13.874469 4.519462 6.127197 4.670323 6.485317 41 H 12.857265 5.782255 6.574380 6.174249 5.530607 42 H 11.835412 4.719743 3.649637 2.548351 6.702731 43 H 6.631404 5.175815 4.582212 5.222796 5.926080 44 H 11.089774 6.855888 4.776306 5.183149 7.044043 45 H 4.584501 6.847595 5.920744 7.007387 6.632501 46 H 4.601720 5.549504 4.321241 5.839569 3.811165 47 H 2.670963 8.961074 7.676655 9.038029 8.127290 48 H 2.672963 8.032910 6.545544 8.189621 6.060298 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088296 4.639654 2.414610 0.000000 40 H 5.007027 6.211945 6.009323 4.953640 0.000000 41 H 4.482187 6.253614 4.750752 2.505188 4.301126 42 H 6.199942 7.012995 4.499762 5.237889 4.202577 43 H 6.851013 5.680481 6.555430 8.257256 9.353652 44 H 7.085196 8.241495 3.659494 4.497563 6.696780 45 H 7.965995 6.713482 7.401208 9.220219 11.194676 46 H 5.503709 4.984973 4.189092 5.838886 9.392122 47 H 9.694864 8.521732 8.734334 10.631883 13.275112 48 H 7.813031 7.251729 6.267086 7.895843 11.816496 41 42 43 44 45 41 H 0.000000 42 H 6.004474 0.000000 43 H 10.426353 7.552421 0.000000 44 H 5.442953 4.163520 9.270928 0.000000 45 H 11.588510 9.306018 2.292173 10.230939 0.000000 46 H 8.328688 7.862732 4.770690 7.345205 4.296477 47 H 13.103767 11.198941 4.726711 11.402286 2.462743 48 H 10.348068 10.056259 6.330298 8.923004 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4994523223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4451039125 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1298 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3292. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2810 2463. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000334 -0.000000884 -0.000000552 2 9 0.000000193 -0.000000212 0.000000285 3 9 -0.000000278 0.000000894 0.000000782 4 8 -0.000000153 0.000000380 0.000000218 5 7 0.000000148 0.000000005 0.000000835 6 7 -0.000000117 -0.000000243 -0.000000545 7 7 0.000000226 0.000000250 0.000001037 8 7 0.000000406 0.000000124 0.000001604 9 7 -0.000000180 -0.000000219 -0.000000954 10 6 -0.000000051 0.000000108 0.000000148 11 6 -0.000000116 0.000000032 -0.000000286 12 6 0.000000233 -0.000000170 0.000000428 13 6 -0.000000116 0.000000335 0.000000282 14 6 -0.000000297 0.000000270 -0.000000550 15 6 0.000000090 -0.000000193 -0.000000440 16 6 0.000000059 0.000000171 0.000000313 17 6 -0.000000223 0.000000706 0.000000524 18 6 0.000000036 -0.000000569 -0.000000622 19 6 -0.000000021 0.000000332 0.000000559 20 6 -0.000000295 0.000000912 0.000000599 21 6 0.000000410 -0.000000187 0.000001130 22 6 0.000000227 -0.000000752 -0.000000548 23 6 -0.000000224 0.000000715 0.000000617 24 6 0.000000122 -0.000000452 -0.000000655 25 6 0.000000196 0.000000232 0.000001241 26 6 0.000000229 -0.000000702 -0.000000878 27 6 -0.000000131 -0.000000084 -0.000000664 28 6 0.000000058 -0.000000619 -0.000001054 29 6 -0.000000003 -0.000000037 -0.000000614 30 6 0.000000022 -0.000000303 -0.000000859 31 6 -0.000000278 -0.000000306 -0.000000834 32 1 0.000000023 -0.000000170 -0.000000298 33 1 0.000000257 -0.000000300 0.000000341 34 1 0.000000328 -0.000000402 0.000000354 35 1 -0.000000397 0.000000428 -0.000000520 36 1 -0.000000376 0.000000482 -0.000000424 37 1 -0.000000343 0.000000175 -0.000000849 38 1 -0.000000088 0.000000395 0.000000460 39 1 -0.000000364 0.000000855 0.000000420 40 1 0.000000046 0.000000186 0.000000557 41 1 -0.000000468 0.000001202 0.000000681 42 1 0.000000496 -0.000000303 0.000001039 43 1 0.000000371 -0.000001091 -0.000000756 44 1 0.000000172 0.000000538 0.000001551 45 1 0.000000237 -0.000000959 -0.000001007 46 1 -0.000000219 0.000000093 -0.000000438 47 1 0.000000122 -0.000000868 -0.000001116 48 1 -0.000000303 0.000000201 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001604 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000037 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 43 DE= -8.64D-12 DEPred=-3.48D-12 R= 2.48D+00 Trust test= 2.48D+00 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00129 0.00328 0.00368 0.00513 0.00539 Eigenvalues --- 0.00832 0.01007 0.01312 0.01370 0.01511 Eigenvalues --- 0.01815 0.01864 0.01875 0.02040 0.02060 Eigenvalues --- 0.02122 0.02128 0.02142 0.02162 0.02169 Eigenvalues --- 0.02175 0.02196 0.02199 0.02204 0.02223 Eigenvalues --- 0.02242 0.02244 0.02254 0.02265 0.02285 Eigenvalues --- 0.02455 0.02484 0.02512 0.02825 0.03986 Eigenvalues --- 0.04670 0.04911 0.05082 0.05487 0.05644 Eigenvalues --- 0.05678 0.05701 0.05905 0.06544 0.06602 Eigenvalues --- 0.07488 0.07944 0.08329 0.09232 0.12409 Eigenvalues --- 0.14720 0.15025 0.15853 0.15926 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16049 0.16086 0.16164 0.16584 0.16934 Eigenvalues --- 0.17297 0.19355 0.20310 0.21899 0.22268 Eigenvalues --- 0.22659 0.22821 0.23411 0.23858 0.24072 Eigenvalues --- 0.24513 0.24629 0.24808 0.24981 0.25006 Eigenvalues --- 0.25150 0.25429 0.25869 0.26191 0.27490 Eigenvalues --- 0.27883 0.28886 0.29594 0.31459 0.31796 Eigenvalues --- 0.32848 0.33160 0.34235 0.34444 0.34466 Eigenvalues --- 0.34581 0.34618 0.34732 0.34877 0.35334 Eigenvalues --- 0.35350 0.35404 0.35413 0.35467 0.35533 Eigenvalues --- 0.35561 0.35900 0.35956 0.36028 0.36238 Eigenvalues --- 0.37026 0.41165 0.41587 0.42378 0.42789 Eigenvalues --- 0.42903 0.44696 0.45279 0.45382 0.45977 Eigenvalues --- 0.46474 0.46836 0.47033 0.47434 0.47622 Eigenvalues --- 0.48178 0.49287 0.49641 0.50362 0.52209 Eigenvalues --- 0.52783 0.53803 0.54947 0.56241 0.60620 Eigenvalues --- 0.64945 0.65163 1.26486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.08855300D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28859742D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 0.00000 0.00000 -0.00000 -0.00000 2.94198 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17762 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07269 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 0.00000 0.00000 -0.00000 -0.00000 2.11032 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00001 0.00001 0.00527 D2 -3.12072 0.00000 0.00000 0.00001 0.00001 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D4 3.12487 -0.00000 0.00000 0.00001 0.00001 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 -0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00001 0.00001 1.93617 D14 -2.27057 0.00000 0.00000 0.00001 0.00001 -2.27056 D15 -0.20050 0.00000 0.00000 0.00001 0.00001 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00001 -0.00001 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00000 -0.00000 1.88658 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23445 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92455 -0.00000 0.00000 -0.00000 -0.00000 0.92455 D67 -0.14731 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01169 -0.00000 0.00000 -0.00000 -0.00000 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12959 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 -0.00001 -0.00001 -3.12477 D87 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95820 -0.00000 0.00000 -0.00008 -0.00008 -2.95828 D90 0.18625 -0.00000 0.00000 -0.00008 -0.00008 0.18616 D91 0.20056 -0.00000 0.00000 -0.00009 -0.00009 0.20047 D92 -2.93818 -0.00000 0.00000 -0.00009 -0.00009 -2.93827 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13129 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00001 0.00001 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000338 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.361529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666361 2.622475 2 9 0 -3.555399 -0.966422 1.769289 3 9 0 -6.962338 -0.892095 -1.447340 4 8 0 -0.771058 0.250113 -1.225933 5 7 0 -2.107288 1.983590 0.748241 6 7 0 1.548477 -1.080829 0.259652 7 7 0 -1.831402 2.689224 -0.369647 8 7 0 -3.692635 3.487774 0.625307 9 7 0 8.589019 0.983215 -1.724642 10 6 0 -1.492579 -0.226753 -0.115883 11 6 0 -0.878226 -1.597558 0.293003 12 6 0 -1.353533 0.788745 1.046301 13 6 0 -2.971504 -0.419539 -0.464819 14 6 0 -0.803506 -2.546897 -0.904062 15 6 0 0.481441 -1.427275 0.908632 16 6 0 -3.932299 -0.775424 0.481620 17 6 0 -3.422677 -0.232965 -1.772411 18 6 0 2.645159 -0.978013 1.082924 19 6 0 -5.275447 -0.939932 0.183819 20 6 0 -4.760320 -0.388413 -2.123524 21 6 0 -3.225105 2.461873 1.316299 22 6 0 2.398282 -1.257593 2.404483 23 6 0 -5.667544 -0.739270 -1.133410 24 6 0 3.930254 -0.573914 0.500097 25 6 0 -2.810315 3.580034 -0.396336 26 6 0 5.129155 -0.655786 1.223974 27 6 0 3.962961 -0.088808 -0.816044 28 6 0 6.328578 -0.255152 0.657078 29 6 0 5.157647 0.313048 -1.393454 30 6 0 6.348406 0.233654 -0.657676 31 6 0 7.583535 0.646725 -1.246554 32 1 0 -1.543337 -2.020643 1.053509 33 1 0 -0.298604 1.051313 1.156153 34 1 0 -1.723739 0.385115 1.987501 35 1 0 -0.125566 -2.143511 -1.657507 36 1 0 -1.792200 -2.676830 -1.352177 37 1 0 -0.433344 -3.525586 -0.587647 38 1 0 -0.968634 1.203513 -1.299692 39 1 0 -2.689895 0.035190 -2.525500 40 1 0 -5.988765 -1.212172 0.953019 41 1 0 -5.102123 -0.241698 -3.142311 42 1 0 -3.647403 2.040609 2.217602 43 1 0 3.080200 -1.234561 3.243034 44 1 0 -2.879194 4.322352 -1.179221 45 1 0 5.130913 -1.048265 2.236158 46 1 0 3.033782 -0.031165 -1.373172 47 1 0 7.253793 -0.322508 1.220407 48 1 0 5.177865 0.690667 -2.410836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559712 4.266599 6.299651 0.000000 5 N 4.998817 3.441241 6.054886 2.947510 0.000000 6 N 2.562493 5.323687 8.682361 3.059184 4.795206 7 N 5.880287 4.572850 6.349312 2.794068 1.350446 8 N 7.090414 4.600803 5.845517 4.737631 2.188836 9 N 9.348667 12.786536 15.666472 9.401977 11.023923 10 C 3.819914 2.890711 5.668661 1.407197 2.451570 11 C 2.841853 3.121700 6.367329 2.394272 3.813457 12 C 3.595658 2.907153 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149412 6.400370 2.815656 4.995525 15 C 1.750865 4.153214 7.826037 2.989774 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318722 17 C 6.226161 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238441 9.935472 4.302284 5.609711 19 C 6.538956 2.339440 2.347033 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138550 4.572965 21 C 5.876633 3.473831 5.731815 4.168593 1.341998 22 C 1.713969 5.994545 10.128737 5.049535 5.792112 23 C 7.491779 3.597001 1.341043 4.996301 4.861070 24 C 3.977937 7.602625 11.069882 5.075483 6.561579 25 C 7.021413 5.090711 6.192240 3.991889 2.086369 26 C 4.708572 8.707201 12.385312 6.452535 7.717431 27 C 4.964611 7.998743 10.972964 4.763802 6.602253 28 C 6.082430 9.971756 13.471552 7.362462 8.728351 29 C 6.284090 9.357198 12.179873 5.931405 7.756084 30 C 6.762603 10.267215 13.381584 7.142125 8.748580 31 C 8.187969 11.652185 14.628421 8.364027 9.983911 32 H 2.799622 2.381621 6.073997 3.308868 4.055258 33 H 3.260591 3.879936 7.413525 2.557238 2.075300 34 H 3.274411 2.286755 6.393145 3.354398 2.058640 35 H 4.394226 4.989211 6.953535 2.516417 5.171829 36 H 4.824113 3.972142 5.470343 3.102526 5.121578 37 H 3.893253 4.674579 7.092398 3.844134 5.910813 38 H 5.154295 4.562742 6.351209 0.976446 2.469632 39 H 6.420029 4.494167 4.502894 2.327446 3.853969 40 H 6.955488 2.578364 2.609983 5.840426 5.031967 41 H 8.335922 5.200134 2.599297 4.761566 5.390486 42 H 5.764204 3.041658 5.746420 4.830856 2.129372 43 H 2.451572 6.802573 11.089159 6.083429 6.594734 44 H 7.967112 6.092790 6.628303 4.585798 3.127419 45 H 4.443003 8.699235 12.642755 6.964562 7.987340 46 H 4.885015 7.359828 10.033400 3.818063 5.915254 47 H 6.789381 10.842257 14.475485 8.408966 9.652506 48 H 7.107218 9.822896 12.280797 6.081756 8.045176 6 7 8 9 10 6 N 0.000000 7 N 5.102244 0.000000 8 N 6.962405 2.256502 0.000000 9 N 7.600456 10.645733 12.752806 0.000000 10 C 3.180958 2.946543 4.380333 10.280600 0.000000 11 C 2.481331 4.441187 5.821677 10.017984 1.556831 12 C 3.540591 2.417661 3.596302 10.323287 1.549594 13 C 4.625190 3.312597 4.120134 11.713264 1.531712 14 C 3.005895 5.362754 6.863183 10.067500 2.545411 15 C 1.296058 4.891707 6.454524 8.858748 2.527378 16 C 5.493764 4.140315 4.272346 12.835256 2.571047 17 C 5.436958 3.610968 4.434616 12.073202 2.543502 18 C 1.375158 5.966421 7.766614 6.859906 4.372917 19 C 6.825800 5.033740 4.722794 14.126717 3.861158 20 C 6.779372 4.596356 4.870405 13.425547 3.838605 21 C 6.037742 2.199207 1.322319 12.288501 3.504497 22 C 2.313810 6.415869 7.923587 7.771493 4.749071 23 C 7.357190 5.201336 4.986106 14.372408 4.327629 24 C 2.446966 6.678413 8.638369 5.392421 5.468735 25 C 6.415063 1.323831 1.353053 11.766592 4.038157 26 C 3.732538 7.885307 9.764807 4.832320 6.769538 27 C 2.823289 6.441379 8.571906 4.834790 5.502015 28 C 4.867141 8.735490 10.697440 3.509377 7.859311 29 C 4.207346 7.452596 9.616744 3.511854 6.793311 30 C 5.060502 8.545294 10.632866 2.592412 7.873155 31 C 6.455620 9.673769 11.778261 1.163095 9.187885 32 H 3.327577 4.928611 5.928364 10.927301 2.141985 33 H 2.959975 2.712985 4.211601 9.343097 2.162661 34 H 3.980183 3.297977 3.919006 10.976826 2.202735 35 H 2.758117 5.284296 7.046034 9.258775 2.814124 36 H 4.037986 5.455404 6.747180 11.013826 2.760630 37 H 3.259196 6.373849 7.828247 10.150126 3.496690 38 H 3.739735 1.953635 4.042728 9.569631 1.929140 39 H 5.192914 3.525423 4.780524 11.346982 2.703412 40 H 7.570206 5.852692 5.241097 14.983369 4.725388 41 H 7.517178 5.193803 5.485487 13.818739 4.710446 42 H 6.369781 3.226828 2.152147 12.899201 3.902480 43 H 3.357138 7.250612 8.661653 7.742313 5.762665 44 H 7.132250 2.102471 2.148145 11.956890 4.873165 45 H 4.091637 8.320630 10.051144 5.636785 7.076555 46 H 2.444186 5.663708 7.849938 5.658016 4.701805 47 H 5.835130 9.702555 11.605889 3.487270 8.848382 48 H 4.841710 7.569049 9.784055 3.491764 7.113598 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529638 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850289 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853255 4.482002 17 C 3.549969 3.642854 1.395766 3.601162 4.884312 18 C 3.663612 4.371762 5.852717 4.278177 2.216730 19 C 4.447465 4.371912 2.449428 4.874842 5.822767 20 C 4.729935 4.799967 2.439699 4.669317 6.144042 21 C 4.799370 2.524884 3.396945 5.990152 5.387963 22 C 3.912726 4.484224 6.145716 4.781236 2.437343 23 C 5.070393 5.069188 2.796047 5.194130 6.515620 24 C 4.920591 5.483938 6.970592 5.317217 3.576232 25 C 5.569166 3.463338 4.003406 6.467175 6.132841 26 C 6.151607 6.644056 8.278195 6.580372 4.721852 27 C 5.190703 5.701186 6.951226 5.363688 4.109377 28 C 7.339798 7.762477 9.368949 7.652181 5.968766 29 C 6.551818 6.969516 8.214751 6.629791 5.495018 30 C 7.515407 7.907688 9.344762 7.677370 6.295498 31 C 8.888669 9.227596 10.637522 8.981034 7.706235 32 H 1.095328 2.815802 2.628405 2.157864 2.114900 33 H 2.845612 1.092650 3.454758 4.176904 2.610198 34 H 2.741753 1.088957 2.866750 4.219557 3.051481 35 H 2.160799 4.173321 3.534678 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704251 4.013087 1.093147 2.734701 38 H 3.223484 2.413268 2.709760 3.774833 3.728331 39 H 3.727193 3.887348 2.128964 3.585345 4.897901 40 H 5.167374 5.049530 3.426718 5.667200 6.473932 41 H 5.610797 5.714736 3.426387 5.366732 6.999422 42 H 4.960714 2.863730 3.701966 6.235202 5.548601 43 H 4.950110 5.345782 7.143917 5.831277 3.498588 44 H 6.420019 4.446006 4.796293 7.181279 6.979341 45 H 6.339348 6.843859 8.563862 6.879259 4.850110 46 H 4.531394 5.076872 6.086000 4.612348 3.697324 47 H 8.283451 8.680510 10.363691 8.624461 6.868950 48 H 7.015907 7.390573 8.451730 6.966274 6.128698 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785569 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417149 4.103817 6.807883 4.130217 4.723705 22 C 6.633712 7.237393 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865156 7.703644 1.467805 9.218402 9.079861 25 C 4.582540 4.099699 7.261281 5.181076 4.747027 26 C 9.092599 9.071435 2.508777 10.460326 10.444087 27 C 8.030598 7.448695 2.476563 9.331255 8.825808 28 C 10.275557 10.049372 3.777758 11.633843 11.432986 29 C 9.344934 8.606026 3.756578 10.625780 9.969509 30 C 10.392744 9.845529 4.267536 11.713215 11.222276 31 C 11.731306 11.053827 5.696824 13.035217 12.418186 32 H 2.754046 3.835823 4.316415 3.981576 4.806942 33 H 4.122584 4.470535 3.576208 5.447885 5.721538 34 H 2.914149 4.171972 4.665153 4.198053 5.169109 35 H 4.575887 3.812391 4.067587 5.600032 4.977799 36 H 3.399732 2.967748 5.339087 4.184389 3.826430 37 H 4.577052 4.602296 4.331063 5.543170 5.560890 38 H 3.984040 2.882579 4.847206 5.034263 4.194021 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084566 42 H 3.320368 4.597808 7.070778 3.958589 5.097460 43 H 7.550586 8.273167 2.218367 8.902946 9.538850 44 H 5.463949 4.625814 7.983084 5.940668 5.159617 45 H 9.235511 9.481416 2.741142 10.607364 10.829530 46 H 7.247100 6.471938 2.660819 8.502551 7.838283 47 H 11.219607 11.088372 4.657048 12.587200 12.470971 48 H 9.670098 8.673523 4.626602 10.893246 10.000724 21 22 23 24 25 21 C 0.000000 22 C 6.829425 0.000000 23 C 4.713162 8.822862 0.000000 24 C 7.815456 2.537920 9.737218 0.000000 25 C 2.086972 7.640465 5.231006 7.968322 0.000000 26 C 8.917510 3.035365 11.051378 1.402877 9.143455 27 C 7.919668 3.766440 9.657663 1.403077 7.714520 28 C 9.954379 4.416508 12.138665 2.424503 9.966831 29 C 9.068116 4.950286 10.879327 2.424610 8.669248 30 C 10.025650 5.215757 12.064658 2.800012 9.754422 31 C 11.255651 6.621431 13.323847 4.229328 10.833250 32 H 4.794826 4.236005 4.840829 5.688540 5.922404 33 H 3.252650 3.763319 6.105228 4.577665 3.887588 34 H 2.649063 4.456840 5.153438 5.924504 4.131686 35 H 6.297637 4.863582 5.741088 4.854747 6.446503 36 H 5.964918 5.804039 4.338236 6.371786 6.410815 37 H 6.875217 4.702631 5.954685 5.379269 7.495094 38 H 3.676757 5.577999 5.087418 5.513401 3.139378 39 H 4.575441 7.201775 3.376996 7.304219 4.136879 40 H 4.611767 8.511837 2.163332 9.949846 5.906652 41 H 5.541813 9.383764 2.145451 9.744811 5.234348 42 H 1.080808 6.889366 4.799790 8.197953 3.146937 43 H 7.558625 1.081069 9.793958 2.946650 8.433475 44 H 3.131877 8.475285 5.779015 8.553485 1.081059 45 H 9.109899 2.745801 11.316190 2.163446 9.561082 46 H 7.254113 4.022271 8.733383 2.146480 6.938908 47 H 10.842937 5.084526 13.140590 3.409980 10.914668 48 H 9.361549 5.891442 11.013602 3.410166 8.730273 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791125 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453131 1.429317 32 H 6.812785 6.127522 8.077201 7.505793 8.383891 33 H 5.690286 4.832222 6.773144 6.067636 6.938393 34 H 6.973422 6.357910 8.186562 7.667433 8.495849 35 H 6.174816 4.652518 7.111905 5.832388 6.968708 36 H 7.656783 6.333023 8.709114 7.565808 8.673104 37 H 6.516065 5.584899 7.613715 6.829613 7.754284 38 H 6.856304 5.120999 7.694540 6.191367 7.408906 39 H 8.699054 6.870087 9.567965 7.933640 9.231416 40 H 11.135130 10.169974 12.358010 11.492377 12.525596 41 H 11.131710 9.360055 12.045599 10.422529 11.726636 42 H 9.235032 8.464931 10.354997 9.672285 10.556918 43 H 2.934246 4.309075 4.265955 5.311110 5.296448 44 H 9.730922 8.148945 10.445506 8.983942 10.106338 45 H 1.085615 3.405967 2.134696 3.876593 3.391148 46 H 3.394983 1.084937 3.876566 2.151673 3.401294 47 H 2.150622 3.877025 1.085311 3.410283 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782890 0.000000 33 H 8.250141 3.316144 0.000000 34 H 9.856618 2.586999 1.779317 0.000000 35 H 8.208809 3.061826 4.260696 4.715315 0.000000 36 H 9.947944 2.505961 4.735145 4.531407 1.776323 37 H 9.061605 2.488037 4.899693 4.856963 1.774671 38 H 8.570439 4.032744 2.550153 3.470677 3.470067 39 H 10.370778 4.283731 4.506146 4.628508 3.475044 40 H 13.874471 4.519464 6.127198 4.670324 6.485317 41 H 12.857259 5.782258 6.574379 6.174248 5.530610 42 H 11.835424 4.719744 3.649634 2.548350 6.702736 43 H 6.631415 5.175813 4.582206 5.222791 5.926081 44 H 11.089791 6.855887 4.776307 5.183149 7.044048 45 H 4.584499 6.847612 5.920667 7.007330 6.632554 46 H 4.601719 5.549489 4.321348 5.839643 3.811081 47 H 2.670963 8.961083 7.676602 9.037989 8.127324 48 H 2.672963 8.032897 6.545624 8.189680 6.060235 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812267 0.000000 39 H 3.088300 4.639657 2.414607 0.000000 40 H 5.007025 6.211943 6.009322 4.953640 0.000000 41 H 4.482191 6.253617 4.750749 2.505188 4.301125 42 H 6.199946 7.012997 4.499765 5.237895 4.202586 43 H 6.851014 5.680484 6.555426 8.257254 9.353652 44 H 7.085197 8.241496 3.659496 4.497562 6.696778 45 H 7.966045 6.713564 7.401163 9.220212 11.194666 46 H 5.503644 4.984876 4.189172 5.838899 9.392140 47 H 9.694897 8.521786 8.734297 10.631872 13.275102 48 H 7.812976 7.251652 6.267144 7.895849 11.816511 41 42 43 44 45 41 H 0.000000 42 H 6.004482 0.000000 43 H 10.426352 7.552410 0.000000 44 H 5.442948 4.163520 9.270922 0.000000 45 H 11.588508 9.305930 2.292145 10.230843 0.000000 46 H 8.328693 7.862833 4.770710 7.345339 4.296478 47 H 13.103759 11.198875 4.726704 11.402209 2.462741 48 H 10.348067 10.056348 6.330319 8.923127 4.961920 46 47 48 46 H 0.000000 47 H 4.961857 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864513 0.0631488 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991428268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4447944691 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2219. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1405 437. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2219. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2058 125. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000148 -0.000000442 -0.000000420 2 9 0.000000205 -0.000000217 0.000000295 3 9 -0.000000241 0.000000893 0.000000769 4 8 -0.000000166 0.000000353 0.000000165 5 7 0.000000420 -0.000000143 0.000000754 6 7 0.000000007 -0.000000192 -0.000000398 7 7 -0.000000003 0.000000124 0.000000958 8 7 0.000000185 0.000000047 0.000001225 9 7 -0.000000124 -0.000000182 -0.000000980 10 6 -0.000000005 0.000000274 0.000000189 11 6 0.000000094 -0.000000304 -0.000000252 12 6 0.000000202 -0.000000205 0.000000383 13 6 -0.000000028 0.000000312 0.000000510 14 6 -0.000000383 0.000000373 -0.000000492 15 6 -0.000000053 -0.000000414 -0.000000528 16 6 0.000000024 0.000000171 0.000000397 17 6 -0.000000327 0.000000720 0.000000289 18 6 0.000000260 -0.000000288 -0.000000543 19 6 -0.000000120 0.000000341 0.000000427 20 6 -0.000000334 0.000000908 0.000000562 21 6 0.000000442 0.000000046 0.000001168 22 6 0.000000290 -0.000001048 -0.000000874 23 6 -0.000000191 0.000000703 0.000000760 24 6 -0.000000087 -0.000000427 -0.000000791 25 6 0.000000438 0.000000422 0.000001557 26 6 0.000000007 -0.000000756 -0.000000910 27 6 -0.000000039 -0.000000101 -0.000000466 28 6 0.000000143 -0.000000701 -0.000000949 29 6 -0.000000367 -0.000000029 -0.000000667 30 6 -0.000000150 -0.000000325 -0.000000815 31 6 -0.000000017 -0.000000244 -0.000000958 32 1 -0.000000025 -0.000000194 -0.000000290 33 1 0.000000239 -0.000000266 0.000000331 34 1 0.000000330 -0.000000399 0.000000386 35 1 -0.000000373 0.000000439 -0.000000560 36 1 -0.000000396 0.000000463 -0.000000452 37 1 -0.000000327 0.000000175 -0.000000872 38 1 -0.000000065 0.000000404 0.000000486 39 1 -0.000000341 0.000000860 0.000000389 40 1 0.000000090 0.000000195 0.000000569 41 1 -0.000000445 0.000001199 0.000000693 42 1 0.000000456 -0.000000369 0.000001142 43 1 0.000000426 -0.000001125 -0.000000763 44 1 0.000000136 0.000000490 0.000001596 45 1 0.000000274 -0.000001055 -0.000000973 46 1 -0.000000143 0.000000166 -0.000000420 47 1 0.000000203 -0.000000913 -0.000001088 48 1 -0.000000272 0.000000263 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001596 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000065 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 44 DE= 7.64D-11 DEPred=-2.36D-11 R=-3.24D+00 Trust test=-3.24D+00 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00178 0.00304 0.00365 0.00486 0.00538 Eigenvalues --- 0.00822 0.01007 0.01279 0.01370 0.01511 Eigenvalues --- 0.01815 0.01863 0.01878 0.02041 0.02060 Eigenvalues --- 0.02122 0.02128 0.02145 0.02162 0.02169 Eigenvalues --- 0.02175 0.02196 0.02200 0.02204 0.02223 Eigenvalues --- 0.02242 0.02244 0.02254 0.02264 0.02308 Eigenvalues --- 0.02458 0.02480 0.02512 0.02824 0.03986 Eigenvalues --- 0.04681 0.04911 0.05081 0.05487 0.05644 Eigenvalues --- 0.05677 0.05701 0.05900 0.06535 0.06573 Eigenvalues --- 0.07486 0.07940 0.08319 0.09232 0.12393 Eigenvalues --- 0.14713 0.14979 0.15859 0.15918 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16051 0.16086 0.16179 0.16575 0.16942 Eigenvalues --- 0.17299 0.19378 0.20291 0.21882 0.22247 Eigenvalues --- 0.22629 0.22795 0.23406 0.23851 0.24054 Eigenvalues --- 0.24518 0.24625 0.24813 0.24976 0.25005 Eigenvalues --- 0.25146 0.25432 0.25868 0.26193 0.27505 Eigenvalues --- 0.27899 0.28864 0.29591 0.31431 0.31804 Eigenvalues --- 0.32846 0.33126 0.34233 0.34444 0.34465 Eigenvalues --- 0.34577 0.34620 0.34730 0.34873 0.35335 Eigenvalues --- 0.35351 0.35406 0.35416 0.35467 0.35534 Eigenvalues --- 0.35561 0.35901 0.35953 0.36029 0.36232 Eigenvalues --- 0.37032 0.41134 0.41583 0.42386 0.42755 Eigenvalues --- 0.42889 0.44681 0.45272 0.45377 0.45979 Eigenvalues --- 0.46478 0.46824 0.47040 0.47433 0.47629 Eigenvalues --- 0.48170 0.49276 0.49635 0.50338 0.52205 Eigenvalues --- 0.52787 0.53804 0.54942 0.56236 0.60598 Eigenvalues --- 0.64895 0.65161 1.26531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.03989988D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36523 0.63477 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 -0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 -0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 -0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 -0.00000 0.00000 2.44919 R11 2.59867 -0.00000 -0.00000 0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 -0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 -0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 -0.00000 0.00000 -0.00000 2.19793 R16 2.94198 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 -0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 -0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 -0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 -0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 0.00000 -0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 -0.00000 0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 -0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 -0.00000 0.00000 2.04930 R32 2.59494 -0.00000 -0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 -0.00000 0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 -0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 -0.00000 0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 0.00000 2.04292 R40 2.65105 -0.00000 -0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 -0.00000 0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 -0.00000 0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 -0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 -0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 -0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 -0.00000 0.00000 2.70102 A1 1.56037 -0.00000 -0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 0.00000 -0.00000 0.00000 1.86160 A3 2.09053 -0.00000 -0.00000 0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 -0.00000 0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 -0.00000 0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 -0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 -0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 -0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 -0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 -0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 -0.00000 0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 -0.00000 0.00000 -0.00000 1.91841 A22 1.90278 0.00000 -0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 -0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 -0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 -0.00000 0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 -0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 -0.00000 0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 0.00000 1.89956 A34 1.89710 -0.00000 -0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17762 0.00000 -0.00000 0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 0.00000 2.08186 A40 2.04551 0.00000 -0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 -0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 -0.00000 0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 0.00000 2.00156 A46 2.07269 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 -0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 -0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 -0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 -0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 0.00000 1.92817 A55 2.14068 -0.00000 -0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 -0.00000 0.00000 -0.00000 1.92203 A58 2.11032 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 -0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 -0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 -0.00000 0.00000 2.12766 A63 2.12618 -0.00000 -0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 -0.00000 0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 -0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 -0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 -0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 -0.00000 0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 -0.00000 0.00000 2.07157 A74 2.10450 -0.00000 -0.00000 0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 -0.00000 0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 -0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 -0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 0.00000 2.10281 A80 2.08956 -0.00000 -0.00000 0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 -0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 -0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 -0.00000 0.00000 3.14069 A85 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D1 0.00527 -0.00000 -0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 -0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 -0.00000 0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 -0.00000 0.00000 -2.84285 D6 -0.75878 0.00000 0.00000 -0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 -0.00000 0.00000 1.35409 D8 3.00362 0.00000 -0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 -0.00000 0.00000 -0.00000 -1.01686 D11 1.05958 -0.00000 -0.00000 0.00000 -0.00000 1.05958 D12 3.12965 0.00000 -0.00000 0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 -0.00000 0.00000 -0.00000 1.93617 D14 -2.27056 -0.00000 -0.00000 0.00000 -0.00000 -2.27056 D15 -0.20050 -0.00000 -0.00000 0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 -0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 -0.00000 0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 -0.00000 0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 -0.00000 0.00000 -3.12615 D24 -0.00321 -0.00000 -0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 -0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 -0.00000 0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 -0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 -0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 -0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 -0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 -0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 -0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 -0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 -0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 -0.00000 0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 -0.00000 -0.00000 0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 -0.00000 0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 -0.00000 -0.00000 0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 0.00000 -2.96150 D47 1.21289 -0.00000 -0.00000 -0.00000 -0.00000 1.21289 D48 -3.04498 -0.00000 0.00000 -0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 -0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 -0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 -0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 -0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 -0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 -0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 -0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 -0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 -0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92455 -0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01169 0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12959 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 -0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 -0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 -0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 -0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 -0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 0.00000 0.00114 D82 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 -0.00000 0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 -0.00000 -0.00000 -0.00000 0.00368 D86 -3.12477 -0.00000 0.00001 -0.00000 0.00001 -3.12476 D87 3.12872 -0.00000 -0.00000 -0.00000 -0.00000 3.12872 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95828 0.00000 0.00005 0.00000 0.00005 -2.95823 D90 0.18616 0.00000 0.00005 0.00000 0.00005 0.18622 D91 0.20047 0.00000 0.00006 0.00000 0.00006 0.20052 D92 -2.93827 0.00000 0.00006 0.00000 0.00006 -2.93821 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 -0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 -0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00001 0.00000 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00001 0.00000 0.00001 -3.11829 D105 3.13129 -0.00000 -0.00000 0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 -0.00000 0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 -0.00000 0.00000 -0.00000 -0.00753 D108 3.13730 0.00000 -0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 -0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 -0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 -0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 -0.00000 0.00000 0.00140 D114 -3.13818 0.00000 0.00000 -0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 -0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 -0.00000 0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 -0.00000 0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 -0.00000 0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 -0.00000 0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.921677D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666344 2.622482 2 9 0 -3.555398 -0.966411 1.769294 3 9 0 -6.962338 -0.892108 -1.447333 4 8 0 -0.771059 0.250107 -1.225936 5 7 0 -2.107288 1.983595 0.748227 6 7 0 1.548476 -1.080828 0.259655 7 7 0 -1.831402 2.689222 -0.369664 8 7 0 -3.692636 3.487776 0.625283 9 7 0 8.589019 0.983223 -1.724634 10 6 0 -1.492579 -0.226753 -0.115883 11 6 0 -0.878226 -1.597556 0.293010 12 6 0 -1.353533 0.788751 1.046295 13 6 0 -2.971504 -0.419543 -0.464817 14 6 0 -0.803506 -2.546901 -0.904050 15 6 0 0.481441 -1.427269 0.908638 16 6 0 -3.932299 -0.775422 0.481625 17 6 0 -3.422678 -0.232977 -1.772410 18 6 0 2.645159 -0.978010 1.082926 19 6 0 -5.275447 -0.939932 0.183826 20 6 0 -4.760321 -0.388428 -2.123521 21 6 0 -3.225106 2.461880 1.316281 22 6 0 2.398284 -1.257584 2.404486 23 6 0 -5.667545 -0.739280 -1.133405 24 6 0 3.930254 -0.573914 0.500098 25 6 0 -2.810315 3.580032 -0.396358 26 6 0 5.129164 -0.655846 1.223954 27 6 0 3.962952 -0.088748 -0.816021 28 6 0 6.328588 -0.255211 0.657059 29 6 0 5.157638 0.313111 -1.393429 30 6 0 6.348407 0.233657 -0.657672 31 6 0 7.583536 0.646731 -1.246548 32 1 0 -1.543337 -2.020638 1.053519 33 1 0 -0.298605 1.051321 1.156145 34 1 0 -1.723739 0.385128 1.987497 35 1 0 -0.125568 -2.143518 -1.657498 36 1 0 -1.792201 -2.676838 -1.352163 37 1 0 -0.433342 -3.525588 -0.587631 38 1 0 -0.968634 1.203506 -1.299700 39 1 0 -2.689896 0.035173 -2.525502 40 1 0 -5.988764 -1.212168 0.953027 41 1 0 -5.102124 -0.241721 -3.142310 42 1 0 -3.647405 2.040621 2.217586 43 1 0 3.080204 -1.234546 3.243036 44 1 0 -2.879193 4.322345 -1.179248 45 1 0 5.130928 -1.048378 2.236118 46 1 0 3.033767 -0.031061 -1.373134 47 1 0 7.253809 -0.322614 1.220372 48 1 0 5.177850 0.690776 -2.410794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559712 4.266599 6.299652 0.000000 5 N 4.998817 3.441240 6.054887 2.947509 0.000000 6 N 2.562493 5.323686 8.682361 3.059184 4.795207 7 N 5.880286 4.572850 6.349315 2.794067 1.350446 8 N 7.090414 4.600802 5.845517 4.737629 2.188837 9 N 9.348665 12.786535 15.666476 9.401979 11.023919 10 C 3.819914 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595657 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952127 4.149413 6.400368 2.815655 4.995524 15 C 1.750866 4.153214 7.826036 2.989774 4.285002 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238441 9.935471 4.302285 5.609714 19 C 6.538955 2.339440 2.347033 4.867560 4.347734 20 C 7.382438 4.115813 2.357923 4.138551 4.572966 21 C 5.876634 3.473830 5.731815 4.168592 1.341998 22 C 1.713969 5.994546 10.128738 5.049537 5.792117 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602625 11.069883 5.075485 6.561581 25 C 7.021413 5.090712 6.192243 3.991888 2.086369 26 C 4.708572 8.707208 12.385314 6.452545 7.717461 27 C 4.964609 7.998734 10.972963 4.763792 6.602219 28 C 6.082430 9.971763 13.471556 7.362472 8.728377 29 C 6.284087 9.357190 12.179872 5.931397 7.756054 30 C 6.762601 10.267214 13.381586 7.142127 8.748578 31 C 8.187967 11.652183 14.628424 8.364029 9.983908 32 H 2.799622 2.381622 6.073995 3.308868 4.055259 33 H 3.260591 3.879935 7.413525 2.557238 2.075300 34 H 3.274411 2.286754 6.393146 3.354398 2.058640 35 H 4.394227 4.989211 6.953533 2.516415 5.171827 36 H 4.824113 3.972144 5.470342 3.102526 5.121577 37 H 3.893255 4.674582 7.092397 3.844132 5.910813 38 H 5.154295 4.562742 6.351210 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390487 42 H 5.764205 3.041656 5.746417 4.830854 2.129372 43 H 2.451573 6.802575 11.089160 6.083430 6.594738 44 H 7.967111 6.092790 6.628307 4.585798 3.127419 45 H 4.443003 8.699247 12.642757 6.964576 7.987393 46 H 4.885012 7.359812 10.033395 3.818039 5.915189 47 H 6.789381 10.842267 14.475490 8.408980 9.652548 48 H 7.107215 9.822883 12.280795 6.081742 8.045125 6 7 8 9 10 6 N 0.000000 7 N 5.102244 0.000000 8 N 6.962406 2.256502 0.000000 9 N 7.600457 10.645729 12.752802 0.000000 10 C 3.180958 2.946543 4.380332 10.280600 0.000000 11 C 2.481331 4.441188 5.821677 10.017986 1.556832 12 C 3.540591 2.417661 3.596303 10.323284 1.549594 13 C 4.625190 3.312598 4.120132 11.713265 1.531712 14 C 3.005894 5.362753 6.863182 10.067505 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493764 4.140316 4.272345 12.835256 2.571047 17 C 5.436958 3.610970 4.434615 12.073205 2.543502 18 C 1.375158 5.966423 7.766617 6.859905 4.372918 19 C 6.825799 5.033742 4.722793 14.126718 3.861158 20 C 6.779371 4.596359 4.870404 13.425551 3.838605 21 C 6.037742 2.199207 1.322319 12.288497 3.504496 22 C 2.313810 6.415873 7.923593 7.771490 4.749073 23 C 7.357189 5.201338 4.986106 14.372410 4.327629 24 C 2.446966 6.678415 8.638372 5.392420 5.468736 25 C 6.415063 1.323830 1.353053 11.766586 4.038157 26 C 3.732533 7.885339 9.764844 4.832320 6.769547 27 C 2.823295 6.441342 8.571868 4.834790 5.502005 28 C 4.867139 8.735518 10.697471 3.509377 7.859319 29 C 4.207351 7.452562 9.616707 3.511854 6.793303 30 C 5.060503 8.545292 10.632865 2.592412 7.873155 31 C 6.455621 9.673766 11.778257 1.163095 9.187885 32 H 3.327577 4.928612 5.928365 10.927303 2.141985 33 H 2.959977 2.712984 4.211601 9.343093 2.162661 34 H 3.980183 3.297977 3.919007 10.976822 2.202735 35 H 2.758117 5.284294 7.046030 9.258782 2.814123 36 H 4.037986 5.455405 6.747179 11.013832 2.760630 37 H 3.259194 6.373848 7.828246 10.150130 3.496690 38 H 3.739735 1.953634 4.042726 9.569631 1.929140 39 H 5.192914 3.525425 4.780523 11.346987 2.703412 40 H 7.570205 5.852693 5.241097 14.983370 4.725388 41 H 7.517177 5.193805 5.485486 13.818744 4.710446 42 H 6.369782 3.226828 2.152147 12.899196 3.902478 43 H 3.357138 7.250615 8.661658 7.742305 5.762666 44 H 7.132250 2.102471 2.148144 11.956884 4.873165 45 H 4.091628 8.320684 10.051207 5.636786 7.076569 46 H 2.444197 5.663634 7.849865 5.658016 4.701785 47 H 5.835126 9.702599 11.605942 3.487270 8.848394 48 H 4.841717 7.568989 9.783992 3.491764 7.113585 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371765 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396943 5.990151 5.387963 22 C 3.912727 4.484228 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483940 6.970593 5.317217 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132841 26 C 6.151602 6.644079 8.278201 6.580354 4.721848 27 C 5.190709 5.701161 6.951220 5.363710 4.109381 28 C 7.339795 7.762495 9.368955 7.652167 5.968764 29 C 6.551823 6.969493 8.214746 6.629811 5.495021 30 C 7.515408 7.907686 9.344763 7.677373 6.295498 31 C 8.888671 9.227594 10.637524 8.981038 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051481 35 H 2.160799 4.173320 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473931 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960714 2.863730 3.701963 6.235201 5.548601 43 H 4.950110 5.345785 7.143918 5.831277 3.498589 44 H 6.420019 4.446006 4.796294 7.181278 6.979341 45 H 6.339337 6.843899 8.563871 6.879225 4.850102 46 H 4.531405 5.076822 6.085987 4.612391 3.697330 47 H 8.283446 8.680540 10.363701 8.624439 6.868946 48 H 7.015916 7.390536 8.451722 6.966308 6.128703 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417148 4.103816 6.807887 4.130216 4.723704 22 C 6.633713 7.237394 1.373183 7.994897 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218402 9.079862 25 C 4.582541 4.099701 7.261283 5.181078 4.747030 26 C 9.092604 9.071439 2.508776 10.460330 10.444090 27 C 8.030591 7.448692 2.476563 9.331250 8.825807 28 C 10.275562 10.049378 3.777757 11.633848 11.432990 29 C 9.344928 8.606025 3.756578 10.625776 9.969509 30 C 10.392744 9.845531 4.267535 11.713215 11.222279 31 C 11.731306 11.053830 5.696823 13.035218 12.418190 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576212 5.447885 5.721538 34 H 2.914149 4.171972 4.665155 4.198053 5.169110 35 H 4.575886 3.812389 4.067587 5.600031 4.977796 36 H 3.399732 2.967746 5.339086 4.184389 3.826428 37 H 4.577053 4.602295 4.331060 5.543171 5.560888 38 H 3.984041 2.882580 4.847208 5.034264 4.194022 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320365 4.597806 7.070782 3.958585 5.097457 43 H 7.550588 8.273168 2.218366 8.902947 9.538851 44 H 5.463951 4.625817 7.983087 5.940670 5.159620 45 H 9.235520 9.481421 2.741140 10.607370 10.829533 46 H 7.247087 6.471929 2.660819 8.502541 7.838278 47 H 11.219617 11.088379 4.657047 12.587207 12.470978 48 H 9.670089 8.673519 4.626602 10.893240 10.000722 21 22 23 24 25 21 C 0.000000 22 C 6.829431 0.000000 23 C 4.713162 8.822863 0.000000 24 C 7.815458 2.537919 9.737219 0.000000 25 C 2.086972 7.640469 5.231009 7.968324 0.000000 26 C 8.917543 3.035367 11.051381 1.402877 9.143490 27 C 7.919634 3.766435 9.657660 1.403077 7.714481 28 C 9.954408 4.416508 12.138669 2.424502 9.966861 29 C 9.068084 4.950281 10.879326 2.424609 8.669210 30 C 10.025648 5.215753 12.064660 2.800011 9.754419 31 C 11.255648 6.621428 13.323849 4.229328 10.833246 32 H 4.794827 4.236005 4.840827 5.688540 5.922406 33 H 3.252650 3.763324 6.105228 4.577667 3.887588 34 H 2.649063 4.456844 5.153439 5.924505 4.131686 35 H 6.297634 4.863581 5.741086 4.854748 6.446501 36 H 5.964917 5.804038 4.338235 6.371786 6.410815 37 H 6.875217 4.702628 5.954684 5.379266 7.495093 38 H 3.676755 5.578002 5.087419 5.513403 3.139378 39 H 4.575440 7.201776 3.376996 7.304220 4.136880 40 H 4.611766 8.511837 2.163332 9.949846 5.906654 41 H 5.541813 9.383765 2.145451 9.744812 5.234352 42 H 1.080808 6.889372 4.799787 8.197956 3.146937 43 H 7.558630 1.081069 9.793959 2.946646 8.433479 44 H 3.131877 8.475290 5.779018 8.553487 1.081059 45 H 9.109957 2.745807 11.316194 2.163446 9.561143 46 H 7.254048 4.022265 8.733377 2.146481 6.938831 47 H 10.842983 5.084528 13.140596 3.409980 10.914718 48 H 9.361494 5.891436 11.013599 3.410165 8.730208 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812780 6.127528 8.077197 7.505798 8.383891 33 H 5.690315 4.832190 6.773167 6.067608 6.938391 34 H 6.973443 6.357887 8.186578 7.667412 8.495846 35 H 6.174799 4.652543 7.111892 5.832411 6.968713 36 H 7.656767 6.333044 8.709102 7.565828 8.673107 37 H 6.516036 5.584929 7.613692 6.829639 7.754285 38 H 6.856323 5.120978 7.694557 6.191349 7.408907 39 H 8.699059 6.870085 9.567971 7.933639 9.231419 40 H 11.135134 10.169968 12.358014 11.492372 12.525595 41 H 11.131712 9.360055 12.045603 10.422531 11.726639 42 H 9.235064 8.464900 10.355024 9.672255 10.556916 43 H 2.934250 4.309064 4.265955 5.311100 5.296441 44 H 9.730959 8.148904 10.445538 8.983902 10.106335 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250137 3.316146 0.000000 34 H 9.856615 2.587000 1.779317 0.000000 35 H 8.208815 3.061827 4.260696 4.715315 0.000000 36 H 9.947949 2.505960 4.735146 4.531408 1.776323 37 H 9.061608 2.488038 4.899694 4.856965 1.774671 38 H 8.570440 4.032744 2.550152 3.470676 3.470065 39 H 10.370782 4.283730 4.506146 4.628508 3.475040 40 H 13.874471 4.519463 6.127198 4.670323 6.485316 41 H 12.857264 5.782257 6.574380 6.174249 5.530607 42 H 11.835421 4.719744 3.649635 2.548350 6.702734 43 H 6.631407 5.175814 4.582210 5.222795 5.926081 44 H 11.089787 6.855888 4.776306 5.183149 7.044045 45 H 4.584500 6.847601 5.920718 7.007368 6.632520 46 H 4.601719 5.549499 4.321285 5.839599 3.811133 47 H 2.670963 8.961077 7.676639 9.038017 8.127302 48 H 2.672963 8.032906 6.545579 8.189647 6.060273 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088298 4.639655 2.414608 0.000000 40 H 5.007026 6.211944 6.009323 4.953640 0.000000 41 H 4.482188 6.253614 4.750751 2.505188 4.301126 42 H 6.199944 7.012997 4.499764 5.237893 4.202583 43 H 6.851013 5.680482 6.555428 8.257255 9.353652 44 H 7.085197 8.241496 3.659495 4.497564 6.696780 45 H 7.966013 6.713511 7.401192 9.220217 11.194673 46 H 5.503684 4.984935 4.189125 5.838892 9.392130 47 H 9.694875 8.521749 8.734322 10.631879 13.275109 48 H 7.813010 7.251698 6.267111 7.895847 11.816503 41 42 43 44 45 41 H 0.000000 42 H 6.004479 0.000000 43 H 10.426353 7.552416 0.000000 44 H 5.442953 4.163520 9.270925 0.000000 45 H 11.588509 9.305987 2.292163 10.230906 0.000000 46 H 8.328691 7.862773 4.770698 7.345259 4.296478 47 H 13.103764 11.198920 4.726709 11.402261 2.462742 48 H 10.348069 10.056297 6.330306 8.923057 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992225053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448741206 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2286 1765. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3353 2944. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000283 -0.000000803 -0.000000506 2 9 0.000000198 -0.000000213 0.000000307 3 9 -0.000000268 0.000000895 0.000000782 4 8 -0.000000150 0.000000356 0.000000199 5 7 0.000000200 -0.000000044 0.000000912 6 7 -0.000000113 -0.000000238 -0.000000506 7 7 0.000000221 0.000000255 0.000000952 8 7 0.000000391 0.000000059 0.000001546 9 7 -0.000000209 -0.000000228 -0.000000943 10 6 -0.000000054 0.000000127 0.000000166 11 6 -0.000000067 -0.000000038 -0.000000296 12 6 0.000000210 -0.000000215 0.000000394 13 6 -0.000000078 0.000000346 0.000000317 14 6 -0.000000306 0.000000302 -0.000000540 15 6 0.000000118 -0.000000223 -0.000000482 16 6 0.000000033 0.000000169 0.000000337 17 6 -0.000000258 0.000000710 0.000000460 18 6 0.000000036 -0.000000526 -0.000000656 19 6 -0.000000056 0.000000334 0.000000523 20 6 -0.000000315 0.000000908 0.000000604 21 6 0.000000361 -0.000000099 0.000001101 22 6 0.000000248 -0.000000809 -0.000000578 23 6 -0.000000196 0.000000715 0.000000638 24 6 0.000000112 -0.000000444 -0.000000659 25 6 0.000000205 0.000000290 0.000001315 26 6 0.000000171 -0.000000713 -0.000000874 27 6 -0.000000155 -0.000000103 -0.000000618 28 6 0.000000049 -0.000000656 -0.000000971 29 6 -0.000000107 -0.000000037 -0.000000654 30 6 -0.000000040 -0.000000317 -0.000000831 31 6 -0.000000086 -0.000000242 -0.000000926 32 1 0.000000007 -0.000000182 -0.000000286 33 1 0.000000279 -0.000000283 0.000000335 34 1 0.000000327 -0.000000404 0.000000371 35 1 -0.000000397 0.000000427 -0.000000521 36 1 -0.000000381 0.000000480 -0.000000426 37 1 -0.000000341 0.000000180 -0.000000853 38 1 -0.000000082 0.000000411 0.000000471 39 1 -0.000000354 0.000000854 0.000000416 40 1 0.000000059 0.000000188 0.000000563 41 1 -0.000000461 0.000001201 0.000000686 42 1 0.000000502 -0.000000306 0.000001047 43 1 0.000000385 -0.000001091 -0.000000757 44 1 0.000000167 0.000000523 0.000001562 45 1 0.000000248 -0.000000979 -0.000001013 46 1 -0.000000206 0.000000114 -0.000000437 47 1 0.000000161 -0.000000879 -0.000001108 48 1 -0.000000294 0.000000229 -0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001562 RMS 0.000000540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000018 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 45 DE= -7.64D-11 DEPred=-3.92D-11 R= 1.95D+00 Trust test= 1.95D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00138 0.00321 0.00367 0.00506 0.00539 Eigenvalues --- 0.00827 0.01008 0.01312 0.01371 0.01511 Eigenvalues --- 0.01815 0.01864 0.01878 0.02041 0.02060 Eigenvalues --- 0.02122 0.02128 0.02142 0.02162 0.02169 Eigenvalues --- 0.02175 0.02196 0.02199 0.02204 0.02223 Eigenvalues --- 0.02242 0.02244 0.02254 0.02264 0.02298 Eigenvalues --- 0.02457 0.02485 0.02512 0.02825 0.03986 Eigenvalues --- 0.04676 0.04914 0.05079 0.05488 0.05647 Eigenvalues --- 0.05678 0.05701 0.05901 0.06544 0.06595 Eigenvalues --- 0.07485 0.07944 0.08326 0.09232 0.12403 Eigenvalues --- 0.14710 0.14986 0.15868 0.15929 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16050 0.16085 0.16194 0.16588 0.16938 Eigenvalues --- 0.17306 0.19362 0.20295 0.21897 0.22275 Eigenvalues --- 0.22651 0.22836 0.23426 0.23853 0.24078 Eigenvalues --- 0.24512 0.24642 0.24807 0.24983 0.25007 Eigenvalues --- 0.25148 0.25431 0.25868 0.26189 0.27510 Eigenvalues --- 0.27893 0.28886 0.29592 0.31437 0.31817 Eigenvalues --- 0.32837 0.33136 0.34235 0.34444 0.34466 Eigenvalues --- 0.34575 0.34620 0.34730 0.34873 0.35336 Eigenvalues --- 0.35351 0.35405 0.35414 0.35467 0.35532 Eigenvalues --- 0.35561 0.35902 0.35953 0.36031 0.36234 Eigenvalues --- 0.37028 0.41118 0.41577 0.42383 0.42761 Eigenvalues --- 0.42894 0.44703 0.45266 0.45377 0.45970 Eigenvalues --- 0.46475 0.46838 0.47038 0.47434 0.47620 Eigenvalues --- 0.48185 0.49292 0.49634 0.50369 0.52176 Eigenvalues --- 0.52787 0.53800 0.54972 0.56238 0.60608 Eigenvalues --- 0.64871 0.65232 1.26523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-5.15388248D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83229 0.16771 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 -0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 -0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 -0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 -0.00000 0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 -0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 -0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 0.00000 -0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 -0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 0.00000 2.63583 R25 2.63762 -0.00000 -0.00000 0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 -0.00000 0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 -0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 -0.00000 0.00000 2.04807 R36 2.62290 -0.00000 -0.00000 0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 -0.00000 0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 -0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 -0.00000 0.00000 -0.00000 2.64938 R50 2.05109 0.00000 -0.00000 0.00000 0.00000 2.05109 R51 2.70102 -0.00000 -0.00000 0.00000 -0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 -0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 -0.00000 0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 -0.00000 0.00000 1.95712 A7 1.78977 -0.00000 -0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 -0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 -0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 -0.00000 0.00000 0.00000 1.92500 A19 1.91059 -0.00000 -0.00000 0.00000 0.00000 1.91059 A20 1.88478 0.00000 -0.00000 0.00000 0.00000 1.88478 A21 1.91841 0.00000 0.00000 -0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 -0.00000 0.00000 -0.00000 1.92875 A32 1.92375 0.00000 -0.00000 0.00000 -0.00000 1.92375 A33 1.89956 0.00000 -0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 -0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 0.00000 2.17761 A39 2.08186 0.00000 -0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 0.00000 2.04551 A41 2.15579 0.00000 -0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 -0.00000 0.00000 2.13190 A43 2.05467 -0.00000 -0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 -0.00000 0.00000 -0.00000 2.00156 A46 2.07270 0.00000 -0.00000 0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 0.00000 2.11215 A50 2.12185 0.00000 -0.00000 0.00000 -0.00000 2.12185 A51 2.06749 0.00000 -0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 -0.00000 0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 -0.00000 -0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 0.00000 1.92203 A58 2.11033 0.00000 -0.00000 0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 -0.00000 0.00000 2.25076 A60 2.06930 0.00000 -0.00000 0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 0.00000 2.08622 A62 2.12766 0.00000 -0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 -0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 -0.00000 0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 -0.00000 0.00000 -0.00000 2.00544 A67 2.12206 0.00000 -0.00000 0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 -0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 0.00000 2.09853 A71 2.07661 0.00000 -0.00000 0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 0.00000 2.10711 A73 2.07157 0.00000 -0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 0.00000 2.09081 A79 2.10281 -0.00000 -0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 -0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 -0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 -0.00000 0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84285 0.00000 -0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 -0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 -0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 -0.00000 0.00000 -0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 -0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 -0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 0.00000 1.93617 D14 -2.27056 0.00000 0.00000 -0.00000 0.00000 -2.27056 D15 -0.20050 -0.00000 0.00000 -0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 -0.00000 0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 -0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 -0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 -0.00000 0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 -0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12615 0.00000 -0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 -0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 -0.00000 0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 -0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 -0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 -0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 -0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 -0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 -0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 -0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 -0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 -0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 -0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 -0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 -0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 -0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 -0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 0.00000 -0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 -0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 -0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 -0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 -0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 -0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 -0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 -0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 0.00000 -1.02879 D63 1.88657 -0.00000 0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 -0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 -0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 -0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 -0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 -0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 0.00000 0.01663 D75 0.00258 0.00000 -0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 -0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 -0.00000 0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 -0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 -0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 -0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 -0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 -0.00000 0.00000 0.00368 D86 -3.12476 0.00000 -0.00000 -0.00000 -0.00000 -3.12476 D87 3.12872 0.00000 0.00000 -0.00000 0.00000 3.12872 D88 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D89 -2.95823 -0.00000 -0.00001 0.00000 -0.00001 -2.95824 D90 0.18622 -0.00000 -0.00001 0.00000 -0.00001 0.18621 D91 0.20052 -0.00000 -0.00001 -0.00000 -0.00001 0.20051 D92 -2.93821 -0.00000 -0.00001 -0.00000 -0.00001 -2.93822 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 -0.00000 0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00000 0.00000 -0.00000 0.02616 D103 0.00902 0.00000 -0.00000 0.00000 -0.00000 0.00902 D104 -3.11829 -0.00000 -0.00000 0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00753 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 -0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 0.00000 -0.00000 -3.13920 D111 3.12314 -0.00000 0.00000 -0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 -0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 -0.00000 -3.13817 D115 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 -0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.706554D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666343 2.622481 2 9 0 -3.555399 -0.966413 1.769293 3 9 0 -6.962337 -0.892106 -1.447336 4 8 0 -0.771058 0.250109 -1.225934 5 7 0 -2.107290 1.983594 0.748231 6 7 0 1.548477 -1.080828 0.259654 7 7 0 -1.831404 2.689223 -0.369659 8 7 0 -3.692639 3.487775 0.625288 9 7 0 8.589020 0.983218 -1.724637 10 6 0 -1.492579 -0.226752 -0.115883 11 6 0 -0.878226 -1.597556 0.293009 12 6 0 -1.353534 0.788750 1.046297 13 6 0 -2.971504 -0.419542 -0.464817 14 6 0 -0.803505 -2.546899 -0.904052 15 6 0 0.481441 -1.427269 0.908637 16 6 0 -3.932299 -0.775423 0.481623 17 6 0 -3.422677 -0.232975 -1.772410 18 6 0 2.645160 -0.978010 1.082925 19 6 0 -5.275447 -0.939933 0.183823 20 6 0 -4.760320 -0.388426 -2.123522 21 6 0 -3.225108 2.461878 1.316286 22 6 0 2.398284 -1.257583 2.404486 23 6 0 -5.667544 -0.739278 -1.133407 24 6 0 3.930255 -0.573914 0.500098 25 6 0 -2.810317 3.580033 -0.396352 26 6 0 5.129163 -0.655835 1.223957 27 6 0 3.962955 -0.088760 -0.816026 28 6 0 6.328587 -0.255201 0.657062 29 6 0 5.157641 0.313097 -1.393435 30 6 0 6.348408 0.233654 -0.657674 31 6 0 7.583537 0.646727 -1.246550 32 1 0 -1.543336 -2.020639 1.053517 33 1 0 -0.298606 1.051320 1.156148 34 1 0 -1.723740 0.385125 1.987499 35 1 0 -0.125567 -2.143515 -1.657500 36 1 0 -1.792200 -2.676836 -1.352166 37 1 0 -0.433341 -3.525586 -0.587634 38 1 0 -0.968635 1.203509 -1.299697 39 1 0 -2.689895 0.035177 -2.525501 40 1 0 -5.988764 -1.212170 0.953024 41 1 0 -5.102123 -0.241717 -3.142311 42 1 0 -3.647407 2.040617 2.217590 43 1 0 3.080203 -1.234545 3.243036 44 1 0 -2.879196 4.322347 -1.179241 45 1 0 5.130925 -1.048357 2.236126 46 1 0 3.033771 -0.031080 -1.373142 47 1 0 7.253807 -0.322596 1.220378 48 1 0 5.177854 0.690754 -2.410803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559710 4.266599 6.299652 0.000000 5 N 4.998815 3.441239 6.054886 2.947510 0.000000 6 N 2.562493 5.323687 8.682361 3.059185 4.795208 7 N 5.880284 4.572849 6.349314 2.794067 1.350446 8 N 7.090411 4.600801 5.845516 4.737630 2.188836 9 N 9.348665 12.786537 15.666476 9.401980 11.023923 10 C 3.819913 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595655 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149413 6.400368 2.815655 4.995524 15 C 1.750866 4.153215 7.826036 2.989774 4.285002 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226159 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935472 4.302285 5.609714 19 C 6.538955 2.339440 2.347033 4.867559 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876631 3.473829 5.731814 4.168593 1.341998 22 C 1.713969 5.994546 10.128738 5.049536 5.792116 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602626 11.069883 5.075485 6.561583 25 C 7.021410 5.090711 6.192242 3.991888 2.086369 26 C 4.708572 8.707207 12.385314 6.452543 7.717458 27 C 4.964609 7.998737 10.972963 4.763794 6.602228 28 C 6.082430 9.971763 13.471555 7.362471 8.728375 29 C 6.284088 9.357193 12.179872 5.931399 7.756063 30 C 6.762601 10.267215 13.381586 7.142128 8.748582 31 C 8.187967 11.652185 14.628424 8.364030 9.983912 32 H 2.799622 2.381622 6.073996 3.308868 4.055259 33 H 3.260589 3.879935 7.413525 2.557238 2.075300 34 H 3.274409 2.286754 6.393146 3.354398 2.058640 35 H 4.394228 4.989211 6.953533 2.516415 5.171827 36 H 4.824114 3.972143 5.470341 3.102527 5.121577 37 H 3.893256 4.674582 7.092397 3.844133 5.910813 38 H 5.154293 4.562742 6.351210 0.976446 2.469632 39 H 6.420028 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390487 42 H 5.764203 3.041655 5.746417 4.830855 2.129372 43 H 2.451573 6.802575 11.089160 6.083429 6.594737 44 H 7.967109 6.092790 6.628306 4.585798 3.127419 45 H 4.443003 8.699246 12.642757 6.964574 7.987385 46 H 4.885013 7.359816 10.033396 3.818044 5.915204 47 H 6.789381 10.842266 14.475490 8.408977 9.652542 48 H 7.107215 9.822886 12.280796 6.081746 8.045138 6 7 8 9 10 6 N 0.000000 7 N 5.102246 0.000000 8 N 6.962407 2.256502 0.000000 9 N 7.600457 10.645734 12.752808 0.000000 10 C 3.180958 2.946543 4.380332 10.280602 0.000000 11 C 2.481331 4.441188 5.821677 10.017985 1.556832 12 C 3.540593 2.417661 3.596303 10.323288 1.549594 13 C 4.625190 3.312597 4.120132 11.713266 1.531712 14 C 3.005893 5.362753 6.863182 10.067503 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493764 4.140315 4.272345 12.835257 2.571047 17 C 5.436958 3.610969 4.434616 12.073205 2.543502 18 C 1.375158 5.966424 7.766617 6.859905 4.372918 19 C 6.825800 5.033741 4.722793 14.126719 3.861158 20 C 6.779371 4.596358 4.870404 13.425551 3.838605 21 C 6.037744 2.199207 1.322319 12.288502 3.504497 22 C 2.313810 6.415872 7.923591 7.771491 4.749072 23 C 7.357190 5.201337 4.986105 14.372411 4.327629 24 C 2.446966 6.678417 8.638373 5.392421 5.468737 25 C 6.415065 1.323830 1.353053 11.766592 4.038157 26 C 3.732534 7.885335 9.764840 4.832320 6.769546 27 C 2.823294 6.441352 8.571878 4.834790 5.502008 28 C 4.867139 8.735515 10.697469 3.509377 7.859319 29 C 4.207350 7.452572 9.616718 3.511854 6.793306 30 C 5.060503 8.545296 10.632869 2.592412 7.873156 31 C 6.455621 9.673770 11.778263 1.163095 9.187887 32 H 3.327577 4.928611 5.928364 10.927303 2.141985 33 H 2.959978 2.712984 4.211601 9.343097 2.162661 34 H 3.980185 3.297977 3.919007 10.976825 2.202735 35 H 2.758117 5.284294 7.046031 9.258780 2.814123 36 H 4.037985 5.455405 6.747179 11.013831 2.760630 37 H 3.259193 6.373848 7.828246 10.150128 3.496690 38 H 3.739736 1.953634 4.042727 9.569633 1.929140 39 H 5.192914 3.525425 4.780523 11.346987 2.703412 40 H 7.570206 5.852692 5.241096 14.983371 4.725388 41 H 7.517177 5.193805 5.485486 13.818744 4.710446 42 H 6.369783 3.226828 2.152147 12.899201 3.902478 43 H 3.357138 7.250613 8.661656 7.742306 5.762666 44 H 7.132251 2.102471 2.148145 11.956890 4.873165 45 H 4.091629 8.320676 10.051197 5.636786 7.076566 46 H 2.444195 5.663651 7.849882 5.658016 4.701790 47 H 5.835126 9.702594 11.605935 3.487270 8.848393 48 H 4.841716 7.569005 9.784008 3.491764 7.113589 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371765 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822767 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396943 5.990151 5.387963 22 C 3.912727 4.484227 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483941 6.970593 5.317216 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132841 26 C 6.151603 6.644076 8.278200 6.580357 4.721849 27 C 5.190708 5.701168 6.951222 5.363705 4.109380 28 C 7.339795 7.762494 9.368955 7.652169 5.968764 29 C 6.551822 6.969500 8.214748 6.629807 5.495021 30 C 7.515408 7.907689 9.344764 7.677372 6.295498 31 C 8.888671 9.227597 10.637524 8.981037 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219557 3.051481 35 H 2.160799 4.173320 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473932 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701963 6.235201 5.548601 43 H 4.950110 5.345784 7.143918 5.831278 3.498589 44 H 6.420020 4.446006 4.796293 7.181278 6.979341 45 H 6.339339 6.843893 8.563870 6.879230 4.850104 46 H 4.531403 5.076834 6.085990 4.612382 3.697329 47 H 8.283447 8.680536 10.363700 8.624442 6.868947 48 H 7.015914 7.390545 8.451724 6.966300 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417147 4.103816 6.807887 4.130215 4.723704 22 C 6.633713 7.237394 1.373183 7.994898 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218403 9.079861 25 C 4.582540 4.099700 7.261284 5.181077 4.747029 26 C 9.092604 9.071439 2.508776 10.460330 10.444089 27 C 8.030593 7.448693 2.476563 9.331252 8.825807 28 C 10.275562 10.049377 3.777757 11.633848 11.432990 29 C 9.344930 8.606026 3.756578 10.625778 9.969509 30 C 10.392745 9.845531 4.267536 11.713216 11.222278 31 C 11.731307 11.053830 5.696823 13.035219 12.418189 32 H 2.754046 3.835822 4.316415 3.981576 4.806941 33 H 4.122584 4.470536 3.576212 5.447885 5.721538 34 H 2.914149 4.171972 4.665155 4.198053 5.169110 35 H 4.575886 3.812388 4.067587 5.600031 4.977796 36 H 3.399732 2.967747 5.339086 4.184388 3.826428 37 H 4.577053 4.602295 4.331060 5.543171 5.560888 38 H 3.984040 2.882580 4.847208 5.034263 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320365 4.597806 7.070782 3.958585 5.097458 43 H 7.550588 8.273167 2.218366 8.902947 9.538850 44 H 5.463950 4.625816 7.983087 5.940669 5.159619 45 H 9.235519 9.481420 2.741141 10.607370 10.829533 46 H 7.247090 6.471931 2.660819 8.502544 7.838279 47 H 11.219616 11.088378 4.657048 12.587206 12.470977 48 H 9.670092 8.673520 4.626602 10.893242 10.000723 21 22 23 24 25 21 C 0.000000 22 C 6.829429 0.000000 23 C 4.713161 8.822863 0.000000 24 C 7.815460 2.537919 9.737219 0.000000 25 C 2.086972 7.640468 5.231008 7.968326 0.000000 26 C 8.917539 3.035366 11.051381 1.402877 9.143486 27 C 7.919644 3.766436 9.657661 1.403077 7.714492 28 C 9.954405 4.416508 12.138668 2.424502 9.966858 29 C 9.068094 4.950282 10.879327 2.424609 8.669221 30 C 10.025652 5.215754 12.064660 2.800011 9.754424 31 C 11.255653 6.621428 13.323850 4.229328 10.833251 32 H 4.794827 4.236005 4.840828 5.688540 5.922405 33 H 3.252650 3.763322 6.105228 4.577669 3.887588 34 H 2.649063 4.456843 5.153439 5.924506 4.131686 35 H 6.297635 4.863582 5.741086 4.854747 6.446501 36 H 5.964917 5.804039 4.338234 6.371786 6.410815 37 H 6.875216 4.702629 5.954684 5.379265 7.495093 38 H 3.676756 5.578000 5.087418 5.513403 3.139378 39 H 4.575441 7.201775 3.376996 7.304220 4.136881 40 H 4.611765 8.511837 2.163332 9.949847 5.906653 41 H 5.541813 9.383764 2.145451 9.744811 5.234351 42 H 1.080808 6.889371 4.799787 8.197958 3.146937 43 H 7.558628 1.081069 9.793959 2.946647 8.433477 44 H 3.131877 8.475288 5.779017 8.553489 1.081059 45 H 9.109948 2.745806 11.316193 2.163446 9.561133 46 H 7.254063 4.022266 8.733378 2.146481 6.938849 47 H 10.842978 5.084528 13.140596 3.409980 10.914712 48 H 9.361508 5.891437 11.013600 3.410166 8.730224 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812781 6.127527 8.077198 7.505797 8.383891 33 H 5.690312 4.832199 6.773165 6.067617 6.938394 34 H 6.973440 6.357894 8.186577 7.667418 8.495849 35 H 6.174802 4.652538 7.111893 5.832406 6.968711 36 H 7.656769 6.333039 8.709104 7.565824 8.673106 37 H 6.516040 5.584922 7.613695 6.829633 7.754283 38 H 6.856320 5.120983 7.694555 6.191355 7.408908 39 H 8.699058 6.870086 9.567970 7.933640 9.231419 40 H 11.135134 10.169970 12.358014 11.492374 12.525596 41 H 11.131712 9.360055 12.045602 10.422531 11.726639 42 H 9.235060 8.464908 10.355022 9.672264 10.556920 43 H 2.934249 4.309066 4.265955 5.311102 5.296442 44 H 9.730954 8.148915 10.445536 8.983914 10.106340 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250141 3.316145 0.000000 34 H 9.856618 2.587000 1.779317 0.000000 35 H 8.208813 3.061827 4.260696 4.715315 0.000000 36 H 9.947948 2.505960 4.735146 4.531407 1.776323 37 H 9.061605 2.488038 4.899694 4.856964 1.774671 38 H 8.570442 4.032744 2.550152 3.470676 3.470065 39 H 10.370782 4.283731 4.506146 4.628508 3.475040 40 H 13.874472 4.519463 6.127198 4.670323 6.485316 41 H 12.857263 5.782257 6.574380 6.174249 5.530606 42 H 11.835426 4.719743 3.649635 2.548350 6.702734 43 H 6.631409 5.175814 4.582208 5.222793 5.926081 44 H 11.089792 6.855888 4.776306 5.183149 7.044045 45 H 4.584500 6.847603 5.920710 7.007362 6.632526 46 H 4.601719 5.549498 4.321299 5.839609 3.811122 47 H 2.670963 8.961078 7.676634 9.038014 8.127305 48 H 2.672963 8.032904 6.545590 8.189656 6.060265 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812267 0.000000 39 H 3.088298 4.639655 2.414608 0.000000 40 H 5.007025 6.211944 6.009323 4.953640 0.000000 41 H 4.482188 6.253615 4.750750 2.505188 4.301126 42 H 6.199944 7.012996 4.499764 5.237894 4.202583 43 H 6.851014 5.680484 6.555426 8.257254 9.353653 44 H 7.085197 8.241496 3.659495 4.497564 6.696779 45 H 7.966018 6.713519 7.401187 9.220215 11.194672 46 H 5.503676 4.984923 4.189135 5.838893 9.392133 47 H 9.694879 8.521754 8.734319 10.631878 13.275109 48 H 7.813003 7.251687 6.267120 7.895848 11.816506 41 42 43 44 45 41 H 0.000000 42 H 6.004480 0.000000 43 H 10.426352 7.552414 0.000000 44 H 5.442952 4.163520 9.270923 0.000000 45 H 11.588508 9.305978 2.292160 10.230896 0.000000 46 H 8.328691 7.862787 4.770700 7.345278 4.296478 47 H 13.103763 11.198914 4.726708 11.402255 2.462742 48 H 10.348069 10.056310 6.330308 8.923075 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991861150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448377315 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3483 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3342 2802. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000255 -0.000000782 -0.000000534 2 9 0.000000191 -0.000000207 0.000000262 3 9 -0.000000272 0.000000893 0.000000778 4 8 -0.000000148 0.000000372 0.000000175 5 7 0.000000325 -0.000000083 0.000000830 6 7 0.000000020 -0.000000213 -0.000000461 7 7 0.000000148 0.000000239 0.000001013 8 7 0.000000368 0.000000152 0.000001423 9 7 -0.000000148 -0.000000201 -0.000000971 10 6 -0.000000030 0.000000151 0.000000201 11 6 -0.000000041 -0.000000045 -0.000000277 12 6 0.000000216 -0.000000184 0.000000407 13 6 -0.000000077 0.000000330 0.000000356 14 6 -0.000000322 0.000000296 -0.000000529 15 6 -0.000000025 -0.000000270 -0.000000416 16 6 0.000000018 0.000000150 0.000000403 17 6 -0.000000271 0.000000717 0.000000415 18 6 0.000000161 -0.000000499 -0.000000613 19 6 -0.000000046 0.000000340 0.000000509 20 6 -0.000000339 0.000000905 0.000000591 21 6 0.000000389 -0.000000117 0.000001107 22 6 0.000000257 -0.000000793 -0.000000725 23 6 -0.000000187 0.000000714 0.000000660 24 6 -0.000000019 -0.000000443 -0.000000737 25 6 0.000000208 0.000000278 0.000001369 26 6 0.000000087 -0.000000731 -0.000000908 27 6 -0.000000098 -0.000000107 -0.000000530 28 6 0.000000097 -0.000000696 -0.000000902 29 6 -0.000000269 -0.000000037 -0.000000660 30 6 -0.000000114 -0.000000327 -0.000000834 31 6 -0.000000030 -0.000000231 -0.000000947 32 1 0.000000010 -0.000000179 -0.000000296 33 1 0.000000243 -0.000000290 0.000000330 34 1 0.000000327 -0.000000405 0.000000367 35 1 -0.000000383 0.000000436 -0.000000540 36 1 -0.000000389 0.000000478 -0.000000432 37 1 -0.000000337 0.000000172 -0.000000854 38 1 -0.000000079 0.000000402 0.000000472 39 1 -0.000000342 0.000000856 0.000000408 40 1 0.000000065 0.000000190 0.000000562 41 1 -0.000000456 0.000001199 0.000000686 42 1 0.000000472 -0.000000330 0.000001104 43 1 0.000000387 -0.000001095 -0.000000755 44 1 0.000000164 0.000000511 0.000001577 45 1 0.000000268 -0.000001001 -0.000000993 46 1 -0.000000167 0.000000131 -0.000000428 47 1 0.000000186 -0.000000890 -0.000001110 48 1 -0.000000274 0.000000244 -0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001577 RMS 0.000000540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000019 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 46 DE= 1.55D-11 DEPred=-1.71D-12 R=-9.06D+00 Trust test=-9.06D+00 RLast= 1.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00156 0.00311 0.00366 0.00497 0.00538 Eigenvalues --- 0.00825 0.01007 0.01294 0.01370 0.01511 Eigenvalues --- 0.01816 0.01863 0.01877 0.02041 0.02060 Eigenvalues --- 0.02122 0.02128 0.02144 0.02162 0.02169 Eigenvalues --- 0.02175 0.02196 0.02199 0.02204 0.02223 Eigenvalues --- 0.02242 0.02244 0.02254 0.02265 0.02294 Eigenvalues --- 0.02457 0.02481 0.02512 0.02825 0.03986 Eigenvalues --- 0.04676 0.04916 0.05083 0.05489 0.05646 Eigenvalues --- 0.05677 0.05701 0.05899 0.06546 0.06592 Eigenvalues --- 0.07490 0.07939 0.08323 0.09228 0.12403 Eigenvalues --- 0.14702 0.14997 0.15856 0.15920 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16050 0.16086 0.16176 0.16574 0.16943 Eigenvalues --- 0.17307 0.19370 0.20299 0.21879 0.22254 Eigenvalues --- 0.22647 0.22801 0.23407 0.23859 0.24066 Eigenvalues --- 0.24521 0.24643 0.24811 0.24976 0.25004 Eigenvalues --- 0.25149 0.25437 0.25869 0.26192 0.27484 Eigenvalues --- 0.27882 0.28876 0.29590 0.31438 0.31798 Eigenvalues --- 0.32859 0.33138 0.34233 0.34444 0.34466 Eigenvalues --- 0.34576 0.34621 0.34730 0.34877 0.35335 Eigenvalues --- 0.35351 0.35406 0.35416 0.35467 0.35533 Eigenvalues --- 0.35562 0.35899 0.35951 0.36032 0.36234 Eigenvalues --- 0.37026 0.41100 0.41582 0.42384 0.42759 Eigenvalues --- 0.42879 0.44680 0.45290 0.45382 0.45963 Eigenvalues --- 0.46480 0.46813 0.47048 0.47436 0.47621 Eigenvalues --- 0.48184 0.49303 0.49636 0.50309 0.52187 Eigenvalues --- 0.52784 0.53799 0.54952 0.56237 0.60612 Eigenvalues --- 0.64911 0.65188 1.26541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-5.56103112D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55560499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 -0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84285 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99060 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92454 -0.00000 0.00000 0.00000 0.00000 0.92454 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01168 -0.00000 0.00000 0.00000 0.00000 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12872 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95824 0.00000 0.00000 0.00003 0.00003 -2.95821 D90 0.18621 0.00000 0.00000 0.00003 0.00003 0.18624 D91 0.20051 0.00000 0.00000 0.00003 0.00003 0.20055 D92 -2.93822 0.00000 0.00000 0.00003 0.00003 -2.93819 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02616 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.654453D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666341 2.622485 2 9 0 -3.555398 -0.966406 1.769297 3 9 0 -6.962338 -0.892112 -1.447331 4 8 0 -0.771059 0.250104 -1.225937 5 7 0 -2.107288 1.983596 0.748223 6 7 0 1.548477 -1.080828 0.259656 7 7 0 -1.831400 2.689222 -0.369670 8 7 0 -3.692638 3.487776 0.625272 9 7 0 8.589019 0.983227 -1.724632 10 6 0 -1.492579 -0.226753 -0.115883 11 6 0 -0.878226 -1.597556 0.293013 12 6 0 -1.353533 0.788754 1.046293 13 6 0 -2.971504 -0.419544 -0.464816 14 6 0 -0.803506 -2.546902 -0.904045 15 6 0 0.481441 -1.427268 0.908640 16 6 0 -3.932298 -0.775421 0.481627 17 6 0 -3.422678 -0.232981 -1.772409 18 6 0 2.645160 -0.978010 1.082927 19 6 0 -5.275447 -0.939932 0.183828 20 6 0 -4.760321 -0.388433 -2.123520 21 6 0 -3.225108 2.461882 1.316274 22 6 0 2.398285 -1.257581 2.404488 23 6 0 -5.667545 -0.739282 -1.133403 24 6 0 3.930255 -0.573914 0.500099 25 6 0 -2.810315 3.580031 -0.396368 26 6 0 5.129168 -0.655869 1.223946 27 6 0 3.962949 -0.088726 -0.816012 28 6 0 6.328591 -0.255233 0.657052 29 6 0 5.157635 0.313134 -1.393420 30 6 0 6.348407 0.233659 -0.657671 31 6 0 7.583536 0.646734 -1.246546 32 1 0 -1.543337 -2.020637 1.053523 33 1 0 -0.298605 1.051324 1.156142 34 1 0 -1.723739 0.385132 1.987497 35 1 0 -0.125568 -2.143521 -1.657495 36 1 0 -1.792201 -2.676840 -1.352158 37 1 0 -0.433342 -3.525589 -0.587625 38 1 0 -0.968634 1.203503 -1.299702 39 1 0 -2.689896 0.035167 -2.525502 40 1 0 -5.988764 -1.212166 0.953031 41 1 0 -5.102125 -0.241729 -3.142309 42 1 0 -3.647408 2.040624 2.217579 43 1 0 3.080205 -1.234539 3.243037 44 1 0 -2.879193 4.322342 -1.179259 45 1 0 5.130934 -1.048421 2.236103 46 1 0 3.033761 -0.031022 -1.373119 47 1 0 7.253816 -0.322654 1.220358 48 1 0 5.177843 0.690818 -2.410778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559712 4.266599 6.299652 0.000000 5 N 4.998819 3.441240 6.054887 2.947509 0.000000 6 N 2.562494 5.323687 8.682360 3.059185 4.795207 7 N 5.880287 4.572850 6.349316 2.794067 1.350446 8 N 7.090416 4.600801 5.845514 4.737628 2.188837 9 N 9.348664 12.786534 15.666476 9.401979 11.023916 10 C 3.819914 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595659 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952127 4.149414 6.400367 2.815655 4.995524 15 C 1.750866 4.153214 7.826036 2.989774 4.285003 16 C 5.223334 1.355221 3.593833 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238442 9.935471 4.302286 5.609715 19 C 6.538955 2.339440 2.347033 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138551 4.572966 21 C 5.876636 3.473828 5.731812 4.168591 1.341998 22 C 1.713969 5.994546 10.128738 5.049538 5.792118 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602625 11.069883 5.075486 6.561582 25 C 7.021414 5.090711 6.192243 3.991887 2.086369 26 C 4.708572 8.707211 12.385315 6.452549 7.717473 27 C 4.964608 7.998730 10.972961 4.763788 6.602206 28 C 6.082429 9.971765 13.471557 7.362475 8.728387 29 C 6.284086 9.357186 12.179871 5.931394 7.756042 30 C 6.762600 10.267213 13.381586 7.142127 8.748577 31 C 8.187966 11.652183 14.628424 8.364029 9.983906 32 H 2.799622 2.381622 6.073995 3.308868 4.055260 33 H 3.260593 3.879935 7.413525 2.557238 2.075300 34 H 3.274412 2.286754 6.393146 3.354398 2.058640 35 H 4.394227 4.989211 6.953532 2.516414 5.171826 36 H 4.824113 3.972144 5.470341 3.102526 5.121577 37 H 3.893254 4.674583 7.092397 3.844132 5.910813 38 H 5.154295 4.562742 6.351211 0.976446 2.469631 39 H 6.420029 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390487 42 H 5.764208 3.041653 5.746413 4.830853 2.129372 43 H 2.451574 6.802575 11.089160 6.083430 6.594739 44 H 7.967113 6.092790 6.628308 4.585796 3.127419 45 H 4.443003 8.699252 12.642758 6.964582 7.987413 46 H 4.885011 7.359806 10.033393 3.818029 5.915164 47 H 6.789381 10.842272 14.475492 8.408985 9.652563 48 H 7.107214 9.822877 12.280794 6.081736 8.045104 6 7 8 9 10 6 N 0.000000 7 N 5.102244 0.000000 8 N 6.962406 2.256502 0.000000 9 N 7.600458 10.645726 12.752799 0.000000 10 C 3.180958 2.946543 4.380331 10.280600 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540592 2.417661 3.596303 10.323283 1.549594 13 C 4.625190 3.312599 4.120130 11.713266 1.531712 14 C 3.005894 5.362753 6.863180 10.067507 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493764 4.140317 4.272344 12.835256 2.571047 17 C 5.436958 3.610971 4.434613 12.073206 2.543502 18 C 1.375158 5.966424 7.766619 6.859905 4.372918 19 C 6.825799 5.033743 4.722791 14.126718 3.861158 20 C 6.779371 4.596360 4.870401 13.425552 3.838605 21 C 6.037743 2.199207 1.322319 12.288495 3.504495 22 C 2.313810 6.415874 7.923595 7.771489 4.749073 23 C 7.357189 5.201339 4.986103 14.372411 4.327629 24 C 2.446966 6.678415 8.638373 5.392420 5.468737 25 C 6.415063 1.323830 1.353053 11.766583 4.038156 26 C 3.732532 7.885350 9.764858 4.832320 6.769550 27 C 2.823297 6.441327 8.571853 4.834790 5.502001 28 C 4.867138 8.735527 10.697483 3.509378 7.859322 29 C 4.207353 7.452548 9.616693 3.511854 6.793300 30 C 5.060503 8.545290 10.632864 2.592412 7.873155 31 C 6.455622 9.673763 11.778256 1.163095 9.187886 32 H 3.327577 4.928612 5.928364 10.927304 2.141985 33 H 2.959978 2.712983 4.211601 9.343091 2.162661 34 H 3.980184 3.297977 3.919007 10.976820 2.202735 35 H 2.758117 5.284293 7.046028 9.258784 2.814122 36 H 4.037986 5.455405 6.747176 11.013835 2.760630 37 H 3.259193 6.373848 7.828245 10.150132 3.496690 38 H 3.739735 1.953634 4.042725 9.569630 1.929140 39 H 5.192914 3.525426 4.780520 11.346988 2.703412 40 H 7.570205 5.852694 5.241095 14.983370 4.725388 41 H 7.517177 5.193807 5.485483 13.818746 4.710446 42 H 6.369783 3.226828 2.152147 12.899195 3.902477 43 H 3.357138 7.250615 8.661660 7.742302 5.762667 44 H 7.132249 2.102471 2.148144 11.956881 4.873165 45 H 4.091624 8.320704 10.051232 5.636787 7.076574 46 H 2.444201 5.663606 7.849837 5.658016 4.701777 47 H 5.835124 9.702615 11.605962 3.487271 8.848399 48 H 4.841720 7.568965 9.783967 3.491764 7.113580 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395767 3.601159 4.884311 18 C 3.663611 4.371766 5.852718 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396941 5.990150 5.387964 22 C 3.912727 4.484229 6.145718 4.781235 2.437344 23 C 5.070392 5.069188 2.796047 5.194128 6.515619 24 C 4.920591 5.483940 6.970593 5.317217 3.576232 25 C 5.569167 3.463338 4.003406 6.467173 6.132841 26 C 6.151600 6.644087 8.278203 6.580347 4.721847 27 C 5.190711 5.701151 6.951217 5.363718 4.109382 28 C 7.339794 7.762502 9.368957 7.652162 5.968763 29 C 6.551825 6.969484 8.214744 6.629819 5.495022 30 C 7.515408 7.907685 9.344763 7.677374 6.295498 31 C 8.888672 9.227593 10.637524 8.981040 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610200 34 H 2.741755 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173320 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473931 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960713 2.863730 3.701960 6.235199 5.548602 43 H 4.950111 5.345786 7.143919 5.831277 3.498589 44 H 6.420019 4.446006 4.796293 7.181277 6.979340 45 H 6.339333 6.843914 8.563875 6.879212 4.850100 46 H 4.531409 5.076803 6.085982 4.612407 3.697332 47 H 8.283444 8.680551 10.363704 8.624431 6.868945 48 H 7.015919 7.390521 8.451718 6.966320 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417145 4.103813 6.807889 4.130213 4.723702 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218402 9.079862 25 C 4.582541 4.099700 7.261284 5.181078 4.747029 26 C 9.092607 9.071441 2.508776 10.460332 10.444091 27 C 8.030588 7.448690 2.476563 9.331248 8.825805 28 C 10.275565 10.049380 3.777756 11.633850 11.432992 29 C 9.344926 8.606024 3.756578 10.625774 9.969508 30 C 10.392744 9.845531 4.267535 11.713215 11.222279 31 C 11.731306 11.053830 5.696823 13.035218 12.418190 32 H 2.754045 3.835822 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576214 5.447885 5.721538 34 H 2.914149 4.171972 4.665156 4.198053 5.169110 35 H 4.575886 3.812387 4.067586 5.600031 4.977795 36 H 3.399732 2.967746 5.339086 4.184389 3.826427 37 H 4.577054 4.602294 4.331059 5.543171 5.560887 38 H 3.984041 2.882581 4.847208 5.034264 4.194023 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320361 4.597803 7.070784 3.958581 5.097454 43 H 7.550588 8.273168 2.218366 8.902947 9.538851 44 H 5.463951 4.625816 7.983087 5.940671 5.159620 45 H 9.235523 9.481423 2.741139 10.607373 10.829535 46 H 7.247082 6.471926 2.660819 8.502537 7.838275 47 H 11.219620 11.088382 4.657047 12.587210 12.470980 48 H 9.670085 8.673516 4.626602 10.893237 10.000721 21 22 23 24 25 21 C 0.000000 22 C 6.829433 0.000000 23 C 4.713159 8.822863 0.000000 24 C 7.815460 2.537918 9.737219 0.000000 25 C 2.086972 7.640471 5.231008 7.968324 0.000000 26 C 8.917556 3.035368 11.051382 1.402877 9.143503 27 C 7.919621 3.766433 9.657659 1.403077 7.714466 28 C 9.954419 4.416508 12.138670 2.424502 9.966872 29 C 9.068072 4.950279 10.879325 2.424609 8.669195 30 C 10.025648 5.215752 12.064660 2.800011 9.754418 31 C 11.255647 6.621427 13.323850 4.229328 10.833243 32 H 4.794827 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763326 6.105228 4.577668 3.887587 34 H 2.649064 4.456845 5.153439 5.924505 4.131686 35 H 6.297633 4.863581 5.741085 4.854748 6.446499 36 H 5.964916 5.804038 4.338234 6.371786 6.410813 37 H 6.875216 4.702627 5.954684 5.379265 7.495092 38 H 3.676754 5.578002 5.087419 5.513403 3.139376 39 H 4.575438 7.201776 3.376996 7.304221 4.136879 40 H 4.611764 8.511837 2.163332 9.949846 5.906654 41 H 5.541810 9.383765 2.145451 9.744812 5.234351 42 H 1.080808 6.889375 4.799782 8.197958 3.146937 43 H 7.558632 1.081069 9.793959 2.946645 8.433479 44 H 3.131877 8.475291 5.779018 8.553487 1.081059 45 H 9.109980 2.745810 11.316195 2.163446 9.561166 46 H 7.254023 4.022262 8.733374 2.146481 6.938801 47 H 10.843001 5.084529 13.140599 3.409980 10.914737 48 H 9.361473 5.891433 11.013597 3.410165 8.730182 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812778 6.127529 8.077196 7.505800 8.383892 33 H 5.690326 4.832178 6.773175 6.067597 6.938390 34 H 6.973451 6.357878 8.186585 7.667404 8.495845 35 H 6.174792 4.652553 7.111887 5.832420 6.968714 36 H 7.656761 6.333051 8.709097 7.565836 8.673108 37 H 6.516025 5.584940 7.613684 6.829650 7.754286 38 H 6.856329 5.120969 7.694563 6.191341 7.408906 39 H 8.699060 6.870084 9.567973 7.933639 9.231420 40 H 11.135136 10.169966 12.358016 11.492370 12.525595 41 H 11.131713 9.360055 12.045605 10.422531 11.726640 42 H 9.235077 8.464888 10.355035 9.672244 10.556916 43 H 2.934252 4.309060 4.265955 5.311096 5.296439 44 H 9.730972 8.148888 10.445550 8.983886 10.106334 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250136 3.316146 0.000000 34 H 9.856613 2.587002 1.779317 0.000000 35 H 8.208817 3.061827 4.260695 4.715315 0.000000 36 H 9.947951 2.505960 4.735146 4.531408 1.776324 37 H 9.061610 2.488038 4.899694 4.856966 1.774671 38 H 8.570439 4.032745 2.550151 3.470676 3.470064 39 H 10.370783 4.283730 4.506146 4.628509 3.475039 40 H 13.874471 4.519463 6.127197 4.670323 6.485316 41 H 12.857265 5.782256 6.574380 6.174249 5.530606 42 H 11.835421 4.719743 3.649636 2.548351 6.702732 43 H 6.631405 5.175815 4.582210 5.222795 5.926081 44 H 11.089784 6.855888 4.776306 5.183149 7.044043 45 H 4.584501 6.847597 5.920737 7.007383 6.632508 46 H 4.601719 5.549503 4.321261 5.839583 3.811152 47 H 2.670963 8.961075 7.676652 9.038028 8.127294 48 H 2.672963 8.032909 6.545561 8.189634 6.060288 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088297 4.639654 2.414609 0.000000 40 H 5.007025 6.211945 6.009323 4.953640 0.000000 41 H 4.482187 6.253613 4.750751 2.505188 4.301126 42 H 6.199942 7.012996 4.499763 5.237890 4.202579 43 H 6.851014 5.680483 6.555427 8.257255 9.353653 44 H 7.085196 8.241495 3.659494 4.497563 6.696780 45 H 7.966000 6.713491 7.401203 9.220218 11.194675 46 H 5.503699 4.984957 4.189106 5.838889 9.392126 47 H 9.694867 8.521736 8.734331 10.631882 13.275112 48 H 7.813022 7.251715 6.267098 7.895845 11.816500 41 42 43 44 45 41 H 0.000000 42 H 6.004476 0.000000 43 H 10.426352 7.552419 0.000000 44 H 5.442953 4.163520 9.270925 0.000000 45 H 11.588509 9.306010 2.292170 10.230929 0.000000 46 H 8.328689 7.862750 4.770693 7.345228 4.296478 47 H 13.103766 11.198938 4.726710 11.402281 2.462743 48 H 10.348069 10.056277 6.330301 8.923028 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992707402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449223404 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2500 964. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2410 768. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000266 -0.000000734 -0.000000501 2 9 0.000000195 -0.000000210 0.000000280 3 9 -0.000000266 0.000000897 0.000000786 4 8 -0.000000126 0.000000335 0.000000217 5 7 0.000000158 -0.000000070 0.000000988 6 7 -0.000000125 -0.000000166 -0.000000500 7 7 0.000000238 0.000000213 0.000000839 8 7 0.000000452 -0.000000053 0.000001501 9 7 -0.000000246 -0.000000239 -0.000000921 10 6 -0.000000026 0.000000094 0.000000134 11 6 -0.000000112 0.000000037 -0.000000275 12 6 0.000000259 -0.000000236 0.000000404 13 6 -0.000000110 0.000000348 0.000000310 14 6 -0.000000298 0.000000270 -0.000000561 15 6 0.000000157 -0.000000312 -0.000000499 16 6 0.000000034 0.000000166 0.000000351 17 6 -0.000000256 0.000000708 0.000000485 18 6 -0.000000029 -0.000000512 -0.000000670 19 6 -0.000000017 0.000000335 0.000000553 20 6 -0.000000302 0.000000909 0.000000606 21 6 0.000000322 -0.000000014 0.000001103 22 6 0.000000270 -0.000000872 -0.000000578 23 6 -0.000000226 0.000000713 0.000000608 24 6 0.000000105 -0.000000448 -0.000000625 25 6 0.000000129 0.000000416 0.000001429 26 6 0.000000226 -0.000000707 -0.000000893 27 6 -0.000000159 -0.000000086 -0.000000650 28 6 0.000000046 -0.000000655 -0.000000960 29 6 -0.000000089 -0.000000035 -0.000000668 30 6 -0.000000079 -0.000000345 -0.000000781 31 6 -0.000000008 -0.000000216 -0.000000968 32 1 0.000000015 -0.000000165 -0.000000289 33 1 0.000000290 -0.000000293 0.000000342 34 1 0.000000319 -0.000000406 0.000000363 35 1 -0.000000397 0.000000428 -0.000000519 36 1 -0.000000383 0.000000478 -0.000000430 37 1 -0.000000342 0.000000173 -0.000000845 38 1 -0.000000100 0.000000427 0.000000469 39 1 -0.000000352 0.000000858 0.000000416 40 1 0.000000048 0.000000187 0.000000556 41 1 -0.000000465 0.000001201 0.000000684 42 1 0.000000520 -0.000000308 0.000001027 43 1 0.000000388 -0.000001104 -0.000000737 44 1 0.000000191 0.000000505 0.000001557 45 1 0.000000240 -0.000000965 -0.000001002 46 1 -0.000000220 0.000000099 -0.000000442 47 1 0.000000146 -0.000000865 -0.000001125 48 1 -0.000000285 0.000000220 -0.000000568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001557 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000033 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 47 DE= -6.37D-12 DEPred=-3.65D-12 R= 1.74D+00 Trust test= 1.74D+00 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 -1 0 Eigenvalues --- 0.00131 0.00327 0.00368 0.00506 0.00539 Eigenvalues --- 0.00828 0.01008 0.01313 0.01371 0.01511 Eigenvalues --- 0.01816 0.01863 0.01877 0.02041 0.02060 Eigenvalues --- 0.02122 0.02128 0.02143 0.02162 0.02169 Eigenvalues --- 0.02175 0.02196 0.02199 0.02204 0.02223 Eigenvalues --- 0.02242 0.02244 0.02254 0.02265 0.02293 Eigenvalues --- 0.02459 0.02483 0.02512 0.02826 0.03986 Eigenvalues --- 0.04683 0.04914 0.05083 0.05489 0.05645 Eigenvalues --- 0.05678 0.05701 0.05905 0.06551 0.06603 Eigenvalues --- 0.07490 0.07943 0.08329 0.09231 0.12411 Eigenvalues --- 0.14706 0.15031 0.15861 0.15926 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16045 0.16086 0.16172 0.16581 0.16936 Eigenvalues --- 0.17306 0.19367 0.20315 0.21894 0.22273 Eigenvalues --- 0.22665 0.22827 0.23415 0.23863 0.24073 Eigenvalues --- 0.24519 0.24642 0.24810 0.24982 0.25004 Eigenvalues --- 0.25154 0.25436 0.25870 0.26196 0.27484 Eigenvalues --- 0.27887 0.28892 0.29591 0.31471 0.31807 Eigenvalues --- 0.32851 0.33155 0.34235 0.34444 0.34466 Eigenvalues --- 0.34574 0.34621 0.34733 0.34881 0.35333 Eigenvalues --- 0.35350 0.35406 0.35410 0.35467 0.35532 Eigenvalues --- 0.35562 0.35898 0.35950 0.36033 0.36238 Eigenvalues --- 0.37028 0.41093 0.41580 0.42382 0.42798 Eigenvalues --- 0.42898 0.44690 0.45279 0.45391 0.45952 Eigenvalues --- 0.46478 0.46821 0.47051 0.47436 0.47614 Eigenvalues --- 0.48183 0.49301 0.49644 0.50342 0.52175 Eigenvalues --- 0.52788 0.53798 0.54959 0.56241 0.60625 Eigenvalues --- 0.64907 0.65197 1.26480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.76336615D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31017901D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94198 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 -0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 0.00000 -0.00000 -0.00000 2.07269 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 0.00000 0.00000 -0.00000 -0.00000 2.11032 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 0.00001 0.00001 3.12487 D5 -2.84285 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 -0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92454 D67 -0.14732 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 0.00000 0.00000 0.00000 0.00000 3.01168 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12959 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 -0.00001 -0.00001 -3.12477 D87 3.12872 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95821 -0.00000 0.00000 -0.00007 -0.00007 -2.95828 D90 0.18624 -0.00000 0.00000 -0.00007 -0.00007 0.18617 D91 0.20055 -0.00000 0.00000 -0.00007 -0.00007 0.20047 D92 -2.93819 -0.00000 0.00000 -0.00007 -0.00007 -2.93826 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13129 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00001 0.00001 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.453343D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748106 -1.666351 2.622477 2 9 0 -3.555399 -0.966421 1.769289 3 9 0 -6.962337 -0.892096 -1.447340 4 8 0 -0.771057 0.250113 -1.225932 5 7 0 -2.107289 1.983590 0.748240 6 7 0 1.548477 -1.080829 0.259652 7 7 0 -1.831404 2.689224 -0.369648 8 7 0 -3.692638 3.487771 0.625305 9 7 0 8.589021 0.983212 -1.724642 10 6 0 -1.492579 -0.226753 -0.115883 11 6 0 -0.878226 -1.597557 0.293004 12 6 0 -1.353533 0.788746 1.046301 13 6 0 -2.971504 -0.419540 -0.464819 14 6 0 -0.803505 -2.546897 -0.904060 15 6 0 0.481441 -1.427273 0.908633 16 6 0 -3.932299 -0.775424 0.481620 17 6 0 -3.422676 -0.232966 -1.772411 18 6 0 2.645159 -0.978011 1.082924 19 6 0 -5.275447 -0.939932 0.183819 20 6 0 -4.760320 -0.388414 -2.123524 21 6 0 -3.225108 2.461872 1.316297 22 6 0 2.398282 -1.257588 2.404484 23 6 0 -5.667544 -0.739271 -1.133411 24 6 0 3.930254 -0.573914 0.500097 25 6 0 -2.810318 3.580034 -0.396336 26 6 0 5.129156 -0.655794 1.223971 27 6 0 3.962960 -0.088801 -0.816041 28 6 0 6.328580 -0.255161 0.657075 29 6 0 5.157647 0.313055 -1.393452 30 6 0 6.348408 0.233652 -0.657676 31 6 0 7.583537 0.646722 -1.246554 32 1 0 -1.543336 -2.020643 1.053510 33 1 0 -0.298605 1.051315 1.156153 34 1 0 -1.723739 0.385116 1.987501 35 1 0 -0.125566 -2.143511 -1.657507 36 1 0 -1.792200 -2.676831 -1.352175 37 1 0 -0.433342 -3.525585 -0.587645 38 1 0 -0.968634 1.203513 -1.299692 39 1 0 -2.689894 0.035188 -2.525501 40 1 0 -5.988765 -1.212172 0.953019 41 1 0 -5.102122 -0.241701 -3.142312 42 1 0 -3.647406 2.040607 2.217600 43 1 0 3.080200 -1.234554 3.243034 44 1 0 -2.879197 4.322351 -1.179221 45 1 0 5.130915 -1.048279 2.236153 46 1 0 3.033781 -0.031151 -1.373168 47 1 0 7.253796 -0.322523 1.220403 48 1 0 5.177864 0.690678 -2.410832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442745 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559709 4.266599 6.299652 0.000000 5 N 4.998811 3.441239 6.054885 2.947510 0.000000 6 N 2.562493 5.323687 8.682361 3.059184 4.795207 7 N 5.880281 4.572849 6.349311 2.794068 1.350446 8 N 7.090408 4.600800 5.845513 4.737631 2.188836 9 N 9.348667 12.786538 15.666474 9.401979 11.023926 10 C 3.819912 2.890711 5.668661 1.407197 2.451570 11 C 2.841853 3.121700 6.367330 2.394272 3.813457 12 C 3.595652 2.907152 6.364130 2.406750 1.443829 13 C 4.992136 2.373026 4.137077 2.422745 2.827262 14 C 3.952129 4.149412 6.400370 2.815656 4.995524 15 C 1.750865 4.153215 7.826037 2.989773 4.285002 16 C 5.223333 1.355221 3.593832 3.736430 3.318720 17 C 6.226159 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238441 9.935472 4.302283 5.609711 19 C 6.538954 2.339440 2.347033 4.867559 4.347732 20 C 7.382438 4.115813 2.357923 4.138551 4.572964 21 C 5.876628 3.473828 5.731813 4.168593 1.341998 22 C 1.713969 5.994545 10.128737 5.049534 5.792111 23 C 7.491777 3.597001 1.341043 4.996301 4.861069 24 C 3.977937 7.602626 11.069883 5.075483 6.561580 25 C 7.021407 5.090710 6.192239 3.991890 2.086369 26 C 4.708572 8.707202 12.385312 6.452536 7.717436 27 C 4.964611 7.998742 10.972965 4.763801 6.602251 28 C 6.082430 9.971758 13.471553 7.362464 8.728357 29 C 6.284090 9.357198 12.179873 5.931405 7.756084 30 C 6.762603 10.267216 13.381585 7.142126 8.748583 31 C 8.187969 11.652186 14.628422 8.364029 9.983914 32 H 2.799622 2.381621 6.073997 3.308868 4.055258 33 H 3.260585 3.879936 7.413525 2.557238 2.075300 34 H 3.274405 2.286755 6.393146 3.354397 2.058640 35 H 4.394228 4.989211 6.953535 2.516417 5.171829 36 H 4.824114 3.972142 5.470344 3.102527 5.121578 37 H 3.893257 4.674580 7.092399 3.844133 5.910813 38 H 5.154292 4.562742 6.351209 0.976446 2.469632 39 H 6.420027 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578364 2.609984 5.840426 5.031966 41 H 8.335921 5.200134 2.599297 4.761566 5.390486 42 H 5.764198 3.041655 5.746417 4.830855 2.129372 43 H 2.451572 6.802573 11.089159 6.083427 6.594733 44 H 7.967106 6.092788 6.628302 4.585799 3.127419 45 H 4.443003 8.699237 12.642755 6.964563 7.987348 46 H 4.885015 7.359828 10.033400 3.818060 5.915249 47 H 6.789381 10.842259 14.475486 8.408968 9.652513 48 H 7.107218 9.822896 12.280797 6.081756 8.045174 6 7 8 9 10 6 N 0.000000 7 N 5.102245 0.000000 8 N 6.962406 2.256502 0.000000 9 N 7.600457 10.645738 12.752812 0.000000 10 C 3.180958 2.946543 4.380332 10.280602 0.000000 11 C 2.481331 4.441187 5.821676 10.017985 1.556831 12 C 3.540591 2.417661 3.596302 10.323290 1.549594 13 C 4.625190 3.312596 4.120132 11.713266 1.531712 14 C 3.005894 5.362754 6.863182 10.067500 2.545411 15 C 1.296058 4.891707 6.454523 8.858748 2.527377 16 C 5.493764 4.140314 4.272343 12.835257 2.571047 17 C 5.436958 3.610967 4.434615 12.073203 2.543502 18 C 1.375158 5.966421 7.766614 6.859906 4.372917 19 C 6.825800 5.033739 4.722790 14.126719 3.861158 20 C 6.779371 4.596356 4.870402 13.425549 3.838605 21 C 6.037743 2.199207 1.322318 12.288506 3.504497 22 C 2.313810 6.415869 7.923586 7.771493 4.749070 23 C 7.357190 5.201335 4.986103 14.372409 4.327629 24 C 2.446966 6.678415 8.638371 5.392421 5.468736 25 C 6.415064 1.323831 1.353053 11.766597 4.038157 26 C 3.732537 7.885313 9.764814 4.832320 6.769539 27 C 2.823290 6.441378 8.571904 4.834790 5.502014 28 C 4.867141 8.735496 10.697447 3.509378 7.859313 29 C 4.207347 7.452596 9.616743 3.511855 6.793311 30 C 5.060503 8.545298 10.632871 2.592412 7.873156 31 C 6.455621 9.673773 11.778266 1.163095 9.187886 32 H 3.327577 4.928611 5.928363 10.927302 2.141985 33 H 2.959976 2.712984 4.211601 9.343099 2.162661 34 H 3.980183 3.297977 3.919007 10.976827 2.202735 35 H 2.758117 5.284296 7.046033 9.258776 2.814124 36 H 4.037986 5.455405 6.747179 11.013827 2.760630 37 H 3.259195 6.373849 7.828246 10.150125 3.496690 38 H 3.739735 1.953635 4.042728 9.569633 1.929140 39 H 5.192914 3.525424 4.780523 11.346984 2.703412 40 H 7.570206 5.852690 5.241093 14.983371 4.725388 41 H 7.517178 5.193802 5.485484 13.818741 4.710446 42 H 6.369782 3.226828 2.152147 12.899205 3.902479 43 H 3.357139 7.250611 8.661652 7.742312 5.762664 44 H 7.132251 2.102471 2.148145 11.956895 4.873166 45 H 4.091635 8.320638 10.051153 5.636785 7.076556 46 H 2.444188 5.663702 7.849932 5.658017 4.701804 47 H 5.835129 9.702563 11.605900 3.487271 8.848384 48 H 4.841712 7.569046 9.784052 3.491765 7.113598 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529638 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850289 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549969 3.642854 1.395766 3.601162 4.884311 18 C 3.663612 4.371762 5.852717 4.278176 2.216729 19 C 4.447466 4.371912 2.449428 4.874842 5.822767 20 C 4.729935 4.799967 2.439699 4.669317 6.144042 21 C 4.799370 2.524884 3.396943 5.990151 5.387962 22 C 3.912726 4.484223 6.145716 4.781236 2.437343 23 C 5.070393 5.069188 2.796047 5.194130 6.515620 24 C 4.920591 5.483939 6.970592 5.317217 3.576232 25 C 5.569167 3.463338 4.003406 6.467175 6.132841 26 C 6.151606 6.644059 8.278196 6.580369 4.721851 27 C 5.190704 5.701185 6.951226 5.363690 4.109378 28 C 7.339797 7.762480 9.368950 7.652178 5.968766 29 C 6.551819 6.969515 8.214752 6.629793 5.495019 30 C 7.515407 7.907690 9.344763 7.677370 6.295498 31 C 8.888670 9.227599 10.637524 8.981034 7.706235 32 H 1.095328 2.815802 2.628406 2.157864 2.114900 33 H 2.845612 1.092650 3.454757 4.176904 2.610198 34 H 2.741753 1.088957 2.866751 4.219557 3.051480 35 H 2.160799 4.173321 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704251 4.013087 1.093147 2.734701 38 H 3.223484 2.413268 2.709760 3.774833 3.728331 39 H 3.727193 3.887348 2.128965 3.585344 4.897901 40 H 5.167374 5.049529 3.426718 5.667200 6.473932 41 H 5.610797 5.714736 3.426387 5.366732 6.999422 42 H 4.960713 2.863730 3.701964 6.235201 5.548600 43 H 4.950110 5.345781 7.143917 5.831278 3.498589 44 H 6.420019 4.446006 4.796292 7.181280 6.979341 45 H 6.339346 6.843864 8.563863 6.879254 4.850109 46 H 4.531396 5.076868 6.085999 4.612353 3.697325 47 H 8.283450 8.680515 10.363693 8.624458 6.868949 48 H 7.015909 7.390570 8.451731 6.966278 6.128699 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747344 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417146 4.103816 6.807884 4.130214 4.723704 22 C 6.633712 7.237393 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703644 1.467805 9.218402 9.079861 25 C 4.582539 4.099699 7.261281 5.181074 4.747027 26 C 9.092600 9.071435 2.508777 10.460326 10.444087 27 C 8.030598 7.448695 2.476563 9.331255 8.825808 28 C 10.275558 10.049373 3.777758 11.633844 11.432987 29 C 9.344934 8.606027 3.756578 10.625781 9.969510 30 C 10.392745 9.845529 4.267537 11.713216 11.222277 31 C 11.731307 11.053828 5.696824 13.035218 12.418188 32 H 2.754046 3.835823 4.316415 3.981576 4.806943 33 H 4.122584 4.470535 3.576209 5.447885 5.721538 34 H 2.914149 4.171972 4.665152 4.198053 5.169110 35 H 4.575887 3.812391 4.067587 5.600032 4.977799 36 H 3.399732 2.967748 5.339087 4.184389 3.826430 37 H 4.577053 4.602297 4.331063 5.543171 5.560890 38 H 3.984040 2.882579 4.847206 5.034263 4.194021 39 H 3.353123 1.084445 6.519976 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320365 4.597807 7.070779 3.958585 5.097458 43 H 7.550586 8.273166 2.218367 8.902946 9.538850 44 H 5.463948 4.625814 7.983085 5.940666 5.159616 45 H 9.235512 9.481416 2.741142 10.607365 10.829530 46 H 7.247099 6.471937 2.660819 8.502551 7.838283 47 H 11.219609 11.088373 4.657048 12.587201 12.470972 48 H 9.670099 8.673523 4.626602 10.893247 10.000724 21 22 23 24 25 21 C 0.000000 22 C 6.829425 0.000000 23 C 4.713160 8.822862 0.000000 24 C 7.815458 2.537920 9.737219 0.000000 25 C 2.086972 7.640464 5.231005 7.968324 0.000000 26 C 8.917516 3.035365 11.051378 1.402877 9.143461 27 C 7.919667 3.766439 9.657663 1.403077 7.714519 28 C 9.954386 4.416508 12.138666 2.424502 9.966837 29 C 9.068116 4.950285 10.879328 2.424610 8.669248 30 C 10.025654 5.215756 12.064659 2.800012 9.754426 31 C 11.255655 6.621431 13.323848 4.229329 10.833255 32 H 4.794825 4.236005 4.840829 5.688540 5.922404 33 H 3.252650 3.763318 6.105228 4.577666 3.887588 34 H 2.649063 4.456839 5.153439 5.924504 4.131686 35 H 6.297636 4.863582 5.741088 4.854747 6.446504 36 H 5.964918 5.804039 4.338236 6.371786 6.410815 37 H 6.875216 4.702631 5.954686 5.379268 7.495094 38 H 3.676757 5.577998 5.087417 5.513401 3.139379 39 H 4.575441 7.201774 3.376996 7.304219 4.136880 40 H 4.611764 8.511837 2.163332 9.949847 5.906650 41 H 5.541812 9.383764 2.145451 9.744811 5.234348 42 H 1.080808 6.889365 4.799787 8.197955 3.146937 43 H 7.558624 1.081069 9.793958 2.946649 8.433474 44 H 3.131877 8.475284 5.779014 8.553487 1.081059 45 H 9.109907 2.745802 11.316190 2.163446 9.561091 46 H 7.254108 4.022271 8.733383 2.146481 6.938901 47 H 10.842945 5.084526 13.140591 3.409980 10.914677 48 H 9.361547 5.891441 11.013603 3.410166 8.730270 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812784 6.127523 8.077200 7.505794 8.383891 33 H 5.690291 4.832220 6.773149 6.067635 6.938395 34 H 6.973425 6.357908 8.186564 7.667432 8.495850 35 H 6.174814 4.652521 7.111903 5.832391 6.968709 36 H 7.656781 6.333025 8.709112 7.565811 8.673104 37 H 6.516060 5.584902 7.613711 6.829615 7.754282 38 H 6.856307 5.120997 7.694543 6.191367 7.408908 39 H 8.699054 6.870087 9.567966 7.933640 9.231417 40 H 11.135131 10.169974 12.358011 11.492377 12.525597 41 H 11.131710 9.360055 12.045600 10.422530 11.726637 42 H 9.235037 8.464929 10.355003 9.672284 10.556921 43 H 2.934246 4.309073 4.265954 5.311109 5.296447 44 H 9.730929 8.148943 10.445514 8.983942 10.106342 45 H 1.085615 3.405967 2.134696 3.876593 3.391148 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410283 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250143 3.316144 0.000000 34 H 9.856619 2.586998 1.779317 0.000000 35 H 8.208810 3.061827 4.260696 4.715315 0.000000 36 H 9.947945 2.505961 4.735146 4.531407 1.776323 37 H 9.061604 2.488037 4.899693 4.856963 1.774671 38 H 8.570442 4.032744 2.550152 3.470676 3.470067 39 H 10.370780 4.283731 4.506145 4.628508 3.475043 40 H 13.874473 4.519464 6.127198 4.670324 6.485317 41 H 12.857260 5.782258 6.574379 6.174249 5.530609 42 H 11.835428 4.719742 3.649635 2.548350 6.702735 43 H 6.631414 5.175813 4.582204 5.222790 5.926081 44 H 11.089796 6.855887 4.776307 5.183149 7.044048 45 H 4.584500 6.847610 5.920674 7.007334 6.632549 46 H 4.601720 5.549491 4.321342 5.839638 3.811087 47 H 2.670963 8.961082 7.676608 9.037994 8.127321 48 H 2.672964 8.032899 6.545621 8.189678 6.060240 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812267 0.000000 39 H 3.088300 4.639657 2.414607 0.000000 40 H 5.007026 6.211944 6.009322 4.953640 0.000000 41 H 4.482191 6.253617 4.750749 2.505188 4.301125 42 H 6.199944 7.012995 4.499765 5.237894 4.202582 43 H 6.851014 5.680485 6.555425 8.257253 9.353652 44 H 7.085198 8.241497 3.659497 4.497563 6.696776 45 H 7.966040 6.713556 7.401167 9.220212 11.194667 46 H 5.503649 4.984883 4.189167 5.838898 9.392140 47 H 9.694893 8.521780 8.734301 10.631873 13.275104 48 H 7.812981 7.251657 6.267142 7.895850 11.816511 41 42 43 44 45 41 H 0.000000 42 H 6.004480 0.000000 43 H 10.426351 7.552409 0.000000 44 H 5.442949 4.163520 9.270920 0.000000 45 H 11.588507 9.305938 2.292147 10.230853 0.000000 46 H 8.328693 7.862827 4.770708 7.345332 4.296478 47 H 13.103760 11.198883 4.726705 11.402219 2.462741 48 H 10.348068 10.056345 6.330317 8.923124 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631487 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992541297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449057528 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3113. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3424 3122. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000262 -0.000000796 -0.000000506 2 9 0.000000195 -0.000000215 0.000000287 3 9 -0.000000254 0.000000890 0.000000770 4 8 -0.000000185 0.000000384 0.000000151 5 7 0.000000396 -0.000000139 0.000000706 6 7 0.000000076 -0.000000321 -0.000000445 7 7 0.000000125 0.000000270 0.000001133 8 7 0.000000329 0.000000277 0.000001377 9 7 -0.000000085 -0.000000171 -0.000001001 10 6 -0.000000016 0.000000242 0.000000205 11 6 0.000000047 -0.000000233 -0.000000263 12 6 0.000000188 -0.000000143 0.000000402 13 6 -0.000000035 0.000000307 0.000000453 14 6 -0.000000362 0.000000353 -0.000000475 15 6 -0.000000145 -0.000000163 -0.000000433 16 6 0.000000022 0.000000159 0.000000386 17 6 -0.000000300 0.000000715 0.000000331 18 6 0.000000305 -0.000000437 -0.000000534 19 6 -0.000000097 0.000000342 0.000000448 20 6 -0.000000337 0.000000908 0.000000571 21 6 0.000000422 -0.000000099 0.000001115 22 6 0.000000234 -0.000000764 -0.000000824 23 6 -0.000000182 0.000000709 0.000000741 24 6 -0.000000068 -0.000000446 -0.000000806 25 6 0.000000239 0.000000168 0.000001338 26 6 -0.000000005 -0.000000743 -0.000000921 27 6 -0.000000032 -0.000000118 -0.000000448 28 6 0.000000145 -0.000000704 -0.000000937 29 6 -0.000000352 -0.000000022 -0.000000658 30 6 -0.000000146 -0.000000322 -0.000000840 31 6 -0.000000104 -0.000000270 -0.000000913 32 1 -0.000000010 -0.000000197 -0.000000304 33 1 0.000000209 -0.000000270 0.000000327 34 1 0.000000332 -0.000000397 0.000000381 35 1 -0.000000369 0.000000444 -0.000000563 36 1 -0.000000394 0.000000474 -0.000000441 37 1 -0.000000332 0.000000175 -0.000000869 38 1 -0.000000064 0.000000390 0.000000477 39 1 -0.000000345 0.000000855 0.000000396 40 1 0.000000083 0.000000194 0.000000568 41 1 -0.000000448 0.000001199 0.000000690 42 1 0.000000445 -0.000000370 0.000001152 43 1 0.000000392 -0.000001095 -0.000000776 44 1 0.000000147 0.000000509 0.000001590 45 1 0.000000280 -0.000001035 -0.000000987 46 1 -0.000000138 0.000000158 -0.000000422 47 1 0.000000202 -0.000000907 -0.000001096 48 1 -0.000000268 0.000000254 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001590 RMS 0.000000544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000054 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 48 DE= 2.55D-11 DEPred=-1.45D-11 R=-1.75D+00 Trust test=-1.75D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00174 0.00307 0.00365 0.00482 0.00538 Eigenvalues --- 0.00819 0.01008 0.01287 0.01376 0.01511 Eigenvalues --- 0.01815 0.01862 0.01877 0.02041 0.02060 Eigenvalues --- 0.02122 0.02128 0.02143 0.02162 0.02170 Eigenvalues --- 0.02175 0.02196 0.02199 0.02204 0.02223 Eigenvalues --- 0.02242 0.02244 0.02254 0.02265 0.02293 Eigenvalues --- 0.02457 0.02480 0.02512 0.02824 0.03986 Eigenvalues --- 0.04686 0.04915 0.05082 0.05491 0.05645 Eigenvalues --- 0.05677 0.05701 0.05899 0.06543 0.06578 Eigenvalues --- 0.07489 0.07942 0.08320 0.09233 0.12397 Eigenvalues --- 0.14703 0.14991 0.15870 0.15920 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16045 0.16086 0.16183 0.16571 0.16938 Eigenvalues --- 0.17317 0.19393 0.20296 0.21883 0.22259 Eigenvalues --- 0.22646 0.22806 0.23413 0.23858 0.24058 Eigenvalues --- 0.24526 0.24632 0.24811 0.24976 0.25003 Eigenvalues --- 0.25150 0.25435 0.25868 0.26199 0.27508 Eigenvalues --- 0.27902 0.28875 0.29587 0.31447 0.31818 Eigenvalues --- 0.32847 0.33136 0.34233 0.34444 0.34465 Eigenvalues --- 0.34571 0.34625 0.34734 0.34881 0.35332 Eigenvalues --- 0.35350 0.35407 0.35415 0.35467 0.35534 Eigenvalues --- 0.35562 0.35900 0.35947 0.36034 0.36231 Eigenvalues --- 0.37032 0.41132 0.41589 0.42393 0.42758 Eigenvalues --- 0.42884 0.44676 0.45263 0.45385 0.45927 Eigenvalues --- 0.46479 0.46806 0.47041 0.47434 0.47623 Eigenvalues --- 0.48177 0.49290 0.49636 0.50324 0.52186 Eigenvalues --- 0.52788 0.53800 0.54960 0.56238 0.60604 Eigenvalues --- 0.64848 0.65219 1.26539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-5.24768182D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73857746D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94198 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86159 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07269 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11032 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00001 -0.00001 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00001 -0.00001 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00001 -0.00001 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00001 -0.00001 -0.20051 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00001 0.00001 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00001 0.00001 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00001 0.00001 -2.23446 D66 0.92454 -0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 0.00000 0.00000 0.00001 0.00001 -0.14732 D68 3.01168 -0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12959 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12477 -0.00000 0.00000 0.00001 0.00001 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95828 0.00000 0.00000 0.00009 0.00009 -2.95819 D90 0.18617 0.00000 0.00000 0.00009 0.00009 0.18626 D91 0.20047 0.00000 0.00000 0.00009 0.00009 0.20057 D92 -2.93826 0.00000 0.00000 0.00009 0.00009 -2.93817 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13129 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00001 -0.00001 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000349 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.324280D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666339 2.622487 2 9 0 -3.555397 -0.966401 1.769300 3 9 0 -6.962339 -0.892114 -1.447325 4 8 0 -0.771059 0.250100 -1.225939 5 7 0 -2.107287 1.983598 0.748217 6 7 0 1.548476 -1.080828 0.259658 7 7 0 -1.831398 2.689221 -0.369677 8 7 0 -3.692637 3.487776 0.625260 9 7 0 8.589018 0.983234 -1.724628 10 6 0 -1.492579 -0.226754 -0.115883 11 6 0 -0.878226 -1.597556 0.293016 12 6 0 -1.353531 0.788756 1.046290 13 6 0 -2.971504 -0.419545 -0.464815 14 6 0 -0.803506 -2.546904 -0.904041 15 6 0 0.481441 -1.427267 0.908642 16 6 0 -3.932298 -0.775419 0.481629 17 6 0 -3.422679 -0.232986 -1.772409 18 6 0 2.645160 -0.978010 1.082927 19 6 0 -5.275447 -0.939931 0.183832 20 6 0 -4.760323 -0.388439 -2.123518 21 6 0 -3.225108 2.461884 1.316265 22 6 0 2.398286 -1.257581 2.404489 23 6 0 -5.667546 -0.739285 -1.133399 24 6 0 3.930255 -0.573915 0.500099 25 6 0 -2.810314 3.580029 -0.396379 26 6 0 5.129171 -0.655892 1.223939 27 6 0 3.962945 -0.088703 -0.816003 28 6 0 6.328594 -0.255254 0.657045 29 6 0 5.157631 0.313159 -1.393410 30 6 0 6.348406 0.233662 -0.657668 31 6 0 7.583535 0.646739 -1.246543 32 1 0 -1.543337 -2.020635 1.053526 33 1 0 -0.298603 1.051326 1.156138 34 1 0 -1.723737 0.385137 1.987495 35 1 0 -0.125568 -2.143524 -1.657491 36 1 0 -1.792201 -2.676843 -1.352154 37 1 0 -0.433342 -3.525590 -0.587619 38 1 0 -0.968634 1.203500 -1.299706 39 1 0 -2.689898 0.035160 -2.525502 40 1 0 -5.988763 -1.212162 0.953036 41 1 0 -5.102127 -0.241737 -3.142307 42 1 0 -3.647408 2.040628 2.217570 43 1 0 3.080207 -1.234538 3.243037 44 1 0 -2.879191 4.322338 -1.179272 45 1 0 5.130939 -1.048464 2.236088 46 1 0 3.033755 -0.030982 -1.373104 47 1 0 7.253822 -0.322693 1.220345 48 1 0 5.177837 0.690862 -2.410761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559714 4.266599 6.299652 0.000000 5 N 4.998821 3.441240 6.054888 2.947509 0.000000 6 N 2.562494 5.323686 8.682360 3.059185 4.795206 7 N 5.880289 4.572851 6.349318 2.794067 1.350446 8 N 7.090419 4.600800 5.845511 4.737626 2.188837 9 N 9.348663 12.786532 15.666478 9.401980 11.023911 10 C 3.819916 2.890711 5.668661 1.407198 2.451569 11 C 2.841854 3.121701 6.367328 2.394272 3.813458 12 C 3.595661 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149415 6.400368 2.815654 4.995524 15 C 1.750866 4.153214 7.826035 2.989775 4.285003 16 C 5.223334 1.355221 3.593832 3.736430 3.318722 17 C 6.226161 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238441 9.935471 4.302287 5.609715 19 C 6.538955 2.339440 2.347033 4.867560 4.347734 20 C 7.382439 4.115813 2.357923 4.138551 4.572966 21 C 5.876639 3.473827 5.731809 4.168590 1.341998 22 C 1.713969 5.994546 10.128738 5.049540 5.792121 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602624 11.069883 5.075486 6.561581 25 C 7.021417 5.090711 6.192242 3.991886 2.086369 26 C 4.708572 8.707212 12.385316 6.452553 7.717483 27 C 4.964607 7.998725 10.972961 4.763783 6.602191 28 C 6.082429 9.971766 13.471558 7.362479 8.728394 29 C 6.284085 9.357182 12.179871 5.931390 7.756027 30 C 6.762599 10.267212 13.381587 7.142128 8.748573 31 C 8.187965 11.652181 14.628425 8.364030 9.983901 32 H 2.799623 2.381623 6.073994 3.308868 4.055261 33 H 3.260596 3.879935 7.413525 2.557238 2.075299 34 H 3.274415 2.286754 6.393146 3.354398 2.058640 35 H 4.394227 4.989212 6.953534 2.516413 5.171826 36 H 4.824112 3.972146 5.470342 3.102525 5.121577 37 H 3.893253 4.674584 7.092397 3.844131 5.910813 38 H 5.154297 4.562742 6.351212 0.976446 2.469630 39 H 6.420029 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578363 2.609984 5.840426 5.031968 41 H 8.335921 5.200134 2.599296 4.761566 5.390488 42 H 5.764211 3.041651 5.746408 4.830852 2.129372 43 H 2.451574 6.802575 11.089160 6.083432 6.594741 44 H 7.967115 6.092790 6.628308 4.585795 3.127420 45 H 4.443003 8.699256 12.642759 6.964588 7.987432 46 H 4.885010 7.359798 10.033391 3.818020 5.915137 47 H 6.789381 10.842275 14.475494 8.408990 9.652577 48 H 7.107213 9.822871 12.280793 6.081730 8.045081 6 7 8 9 10 6 N 0.000000 7 N 5.102243 0.000000 8 N 6.962405 2.256502 0.000000 9 N 7.600458 10.645720 12.752794 0.000000 10 C 3.180958 2.946544 4.380329 10.280599 0.000000 11 C 2.481331 4.441188 5.821675 10.017987 1.556832 12 C 3.540591 2.417661 3.596303 10.323279 1.549594 13 C 4.625190 3.312600 4.120128 11.713266 1.531712 14 C 3.005894 5.362753 6.863178 10.067509 2.545410 15 C 1.296058 4.891707 6.454524 8.858749 2.527377 16 C 5.493763 4.140318 4.272341 12.835255 2.571047 17 C 5.436958 3.610973 4.434609 12.073207 2.543502 18 C 1.375158 5.966424 7.766620 6.859905 4.372918 19 C 6.825799 5.033745 4.722788 14.126718 3.861158 20 C 6.779371 4.596362 4.870397 13.425553 3.838605 21 C 6.037742 2.199207 1.322319 12.288490 3.504494 22 C 2.313810 6.415876 7.923599 7.771488 4.749074 23 C 7.357189 5.201341 4.986099 14.372412 4.327629 24 C 2.446966 6.678413 8.638373 5.392420 5.468737 25 C 6.415062 1.323831 1.353053 11.766577 4.038155 26 C 3.732530 7.885361 9.764871 4.832320 6.769553 27 C 2.823299 6.441310 8.571837 4.834790 5.501997 28 C 4.867137 8.735535 10.697494 3.509378 7.859325 29 C 4.207354 7.452531 9.616676 3.511854 6.793296 30 C 5.060503 8.545285 10.632860 2.592412 7.873154 31 C 6.455622 9.673758 11.778251 1.163095 9.187885 32 H 3.327578 4.928613 5.928364 10.927304 2.141985 33 H 2.959976 2.712982 4.211602 9.343086 2.162661 34 H 3.980183 3.297977 3.919007 10.976816 2.202736 35 H 2.758117 5.284292 7.046026 9.258787 2.814122 36 H 4.037986 5.455405 6.747174 11.013837 2.760630 37 H 3.259194 6.373848 7.828243 10.150136 3.496689 38 H 3.739734 1.953633 4.042723 9.569628 1.929140 39 H 5.192914 3.525428 4.780517 11.346990 2.703412 40 H 7.570205 5.852696 5.241093 14.983369 4.725388 41 H 7.517177 5.193809 5.485479 13.818748 4.710446 42 H 6.369782 3.226828 2.152147 12.899191 3.902475 43 H 3.357138 7.250617 8.661664 7.742300 5.762668 44 H 7.132248 2.102471 2.148144 11.956874 4.873164 45 H 4.091621 8.320723 10.051256 5.636787 7.076579 46 H 2.444205 5.663575 7.849807 5.658017 4.701769 47 H 5.835123 9.702629 11.605980 3.487271 8.848403 48 H 4.841722 7.568939 9.783939 3.491764 7.113574 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853256 4.482001 17 C 3.549968 3.642855 1.395767 3.601159 4.884311 18 C 3.663611 4.371766 5.852718 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799369 2.524884 3.396938 5.990148 5.387964 22 C 3.912727 4.484231 6.145718 4.781234 2.437344 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483939 6.970593 5.317217 3.576232 25 C 5.569166 3.463338 4.003405 6.467171 6.132841 26 C 6.151599 6.644095 8.278206 6.580341 4.721845 27 C 5.190712 5.701139 6.951214 5.363727 4.109383 28 C 7.339792 7.762508 9.368959 7.652157 5.968762 29 C 6.551826 6.969473 8.214742 6.629827 5.495023 30 C 7.515409 7.907682 9.344763 7.677376 6.295498 31 C 8.888672 9.227589 10.637524 8.981042 7.706235 32 H 1.095328 2.815805 2.628404 2.157864 2.114900 33 H 2.845614 1.092650 3.454757 4.176904 2.610200 34 H 2.741755 1.088957 2.866751 4.219559 3.051482 35 H 2.160799 4.173319 3.534676 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774831 3.728331 39 H 3.727192 3.887349 2.128965 3.585340 4.897900 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960712 2.863731 3.701957 6.235198 5.548602 43 H 4.950111 5.345788 7.143919 5.831277 3.498589 44 H 6.420018 4.446005 4.796293 7.181275 6.979340 45 H 6.339329 6.843928 8.563878 6.879199 4.850097 46 H 4.531413 5.076782 6.085976 4.612424 3.697335 47 H 8.283442 8.680561 10.363708 8.624423 6.868944 48 H 7.015922 7.390504 8.451714 6.966333 6.128706 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747346 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417143 4.103811 6.807890 4.130210 4.723698 22 C 6.633714 7.237396 1.373183 7.994898 8.514924 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865156 7.703646 1.467805 9.218402 9.079862 25 C 4.582540 4.099699 7.261285 5.181077 4.747028 26 C 9.092609 9.071443 2.508775 10.460333 10.444093 27 C 8.030585 7.448689 2.476562 9.331246 8.825805 28 C 10.275566 10.049382 3.777756 11.633851 11.432994 29 C 9.344923 8.606023 3.756577 10.625772 9.969508 30 C 10.392744 9.845532 4.267535 11.713215 11.222280 31 C 11.731305 11.053832 5.696823 13.035218 12.418192 32 H 2.754045 3.835821 4.316415 3.981574 4.806939 33 H 4.122584 4.470536 3.576214 5.447885 5.721539 34 H 2.914149 4.171973 4.665155 4.198053 5.169110 35 H 4.575887 3.812388 4.067585 5.600032 4.977796 36 H 3.399734 2.967745 5.339085 4.184390 3.826427 37 H 4.577054 4.602293 4.331058 5.543172 5.560887 38 H 3.984041 2.882582 4.847209 5.034265 4.194024 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320358 4.597799 7.070785 3.958577 5.097449 43 H 7.550588 8.273169 2.218366 8.902948 9.538852 44 H 5.463951 4.625815 7.983088 5.940671 5.159619 45 H 9.235526 9.481426 2.741139 10.607375 10.829536 46 H 7.247076 6.471923 2.660819 8.502533 7.838274 47 H 11.219623 11.088385 4.657047 12.587212 12.470982 48 H 9.670081 8.673515 4.626602 10.893234 10.000720 21 22 23 24 25 21 C 0.000000 22 C 6.829437 0.000000 23 C 4.713156 8.822863 0.000000 24 C 7.815460 2.537918 9.737219 0.000000 25 C 2.086972 7.640474 5.231008 7.968323 0.000000 26 C 8.917568 3.035368 11.051384 1.402877 9.143515 27 C 7.919606 3.766431 9.657657 1.403077 7.714448 28 C 9.954428 4.416508 12.138672 2.424502 9.966882 29 C 9.068057 4.950277 10.879324 2.424609 8.669178 30 C 10.025645 5.215751 12.064661 2.800011 9.754414 31 C 11.255643 6.621426 13.323851 4.229327 10.833238 32 H 4.794826 4.236005 4.840826 5.688540 5.922406 33 H 3.252652 3.763328 6.105228 4.577667 3.887587 34 H 2.649064 4.456846 5.153439 5.924504 4.131687 35 H 6.297631 4.863580 5.741087 4.854747 6.446497 36 H 5.964914 5.804037 4.338235 6.371786 6.410811 37 H 6.875214 4.702626 5.954684 5.379266 7.495091 38 H 3.676753 5.578004 5.087420 5.513403 3.139375 39 H 4.575436 7.201778 3.376996 7.304222 4.136878 40 H 4.611761 8.511837 2.163332 9.949846 5.906654 41 H 5.541807 9.383766 2.145451 9.744813 5.234350 42 H 1.080808 6.889379 4.799778 8.197958 3.146937 43 H 7.558636 1.081069 9.793959 2.946644 8.433483 44 H 3.131877 8.475294 5.779018 8.553486 1.081059 45 H 9.110002 2.745812 11.316197 2.163445 9.561188 46 H 7.253995 4.022260 8.733371 2.146481 6.938770 47 H 10.843018 5.084530 13.140601 3.409980 10.914754 48 H 9.361448 5.891431 11.013596 3.410165 8.730153 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812776 6.127531 8.077194 7.505802 8.383892 33 H 5.690336 4.832163 6.773182 6.067584 6.938386 34 H 6.973457 6.357867 8.186589 7.667393 8.495842 35 H 6.174785 4.652562 7.111882 5.832429 6.968716 36 H 7.656754 6.333059 8.709093 7.565843 8.673110 37 H 6.516016 5.584953 7.613677 6.829662 7.754289 38 H 6.856336 5.120959 7.694568 6.191333 7.408905 39 H 8.699063 6.870083 9.567975 7.933639 9.231421 40 H 11.135137 10.169963 12.358017 11.492367 12.525594 41 H 11.131715 9.360055 12.045607 10.422532 11.726642 42 H 9.235089 8.464874 10.355044 9.672230 10.556914 43 H 2.934253 4.309057 4.265955 5.311092 5.296436 44 H 9.730984 8.148869 10.445560 8.983867 10.106329 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782893 0.000000 33 H 8.250131 3.316148 0.000000 34 H 9.856609 2.587003 1.779317 0.000000 35 H 8.208819 3.061826 4.260694 4.715315 0.000000 36 H 9.947953 2.505960 4.735146 4.531409 1.776324 37 H 9.061613 2.488038 4.899694 4.856966 1.774671 38 H 8.570437 4.032745 2.550151 3.470676 3.470063 39 H 10.370785 4.283729 4.506146 4.628509 3.475039 40 H 13.874471 4.519462 6.127198 4.670323 6.485317 41 H 12.857267 5.782255 6.574380 6.174249 5.530606 42 H 11.835417 4.719743 3.649638 2.548352 6.702730 43 H 6.631402 5.175815 4.582213 5.222797 5.926080 44 H 11.089779 6.855888 4.776306 5.183149 7.044041 45 H 4.584501 6.847593 5.920755 7.007396 6.632494 46 H 4.601720 5.549506 4.321234 5.839564 3.811172 47 H 2.670963 8.961073 7.676664 9.038036 8.127285 48 H 2.672963 8.032912 6.545540 8.189618 6.060302 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967124 4.812265 0.000000 39 H 3.088295 4.639653 2.414610 0.000000 40 H 5.007027 6.211945 6.009324 4.953640 0.000000 41 H 4.482186 6.253613 4.750752 2.505188 4.301126 42 H 6.199940 7.012994 4.499761 5.237887 4.202575 43 H 6.851013 5.680481 6.555429 8.257256 9.353653 44 H 7.085194 8.241493 3.659493 4.497562 6.696781 45 H 7.965988 6.713472 7.401214 9.220221 11.194677 46 H 5.503714 4.984981 4.189086 5.838886 9.392121 47 H 9.694860 8.521724 8.734340 10.631885 13.275114 48 H 7.813035 7.251734 6.267084 7.895844 11.816496 41 42 43 44 45 41 H 0.000000 42 H 6.004471 0.000000 43 H 10.426353 7.552423 0.000000 44 H 5.442952 4.163520 9.270928 0.000000 45 H 11.588510 9.306031 2.292177 10.230952 0.000000 46 H 8.328689 7.862725 4.770688 7.345195 4.296477 47 H 13.103768 11.198954 4.726712 11.402299 2.462744 48 H 10.348070 10.056255 6.330296 8.922997 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993473525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449989379 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3127. Iteration 1 A*A^-1 deviation from orthogonality is 4.63D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3127. Iteration 1 A^-1*A deviation from orthogonality is 3.74D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000302 -0.000000750 -0.000000495 2 9 0.000000214 -0.000000211 0.000000304 3 9 -0.000000246 0.000000902 0.000000789 4 8 -0.000000150 0.000000359 0.000000273 5 7 0.000000095 -0.000000002 0.000000815 6 7 -0.000000185 -0.000000122 -0.000000512 7 7 0.000000133 0.000000173 0.000000951 8 7 0.000000312 -0.000000024 0.000001572 9 7 -0.000000248 -0.000000244 -0.000000924 10 6 -0.000000047 0.000000142 0.000000095 11 6 -0.000000125 0.000000090 -0.000000253 12 6 0.000000255 -0.000000225 0.000000420 13 6 -0.000000114 0.000000339 0.000000324 14 6 -0.000000277 0.000000260 -0.000000586 15 6 0.000000184 -0.000000350 -0.000000532 16 6 0.000000067 0.000000187 0.000000292 17 6 -0.000000245 0.000000704 0.000000510 18 6 0.000000030 -0.000000557 -0.000000642 19 6 -0.000000028 0.000000331 0.000000546 20 6 -0.000000266 0.000000914 0.000000598 21 6 0.000000430 -0.000000100 0.000001196 22 6 0.000000247 -0.000000856 -0.000000577 23 6 -0.000000275 0.000000702 0.000000617 24 6 0.000000135 -0.000000440 -0.000000615 25 6 0.000000367 0.000000351 0.000001321 26 6 0.000000143 -0.000000714 -0.000000895 27 6 -0.000000157 -0.000000108 -0.000000610 28 6 0.000000029 -0.000000661 -0.000000897 29 6 -0.000000132 -0.000000054 -0.000000714 30 6 -0.000000058 -0.000000320 -0.000000820 31 6 0.000000020 -0.000000208 -0.000000971 32 1 0.000000024 -0.000000158 -0.000000273 33 1 0.000000298 -0.000000309 0.000000354 34 1 0.000000323 -0.000000407 0.000000350 35 1 -0.000000414 0.000000415 -0.000000503 36 1 -0.000000381 0.000000473 -0.000000431 37 1 -0.000000342 0.000000166 -0.000000846 38 1 -0.000000095 0.000000414 0.000000450 39 1 -0.000000365 0.000000865 0.000000419 40 1 0.000000043 0.000000187 0.000000557 41 1 -0.000000466 0.000001202 0.000000680 42 1 0.000000510 -0.000000310 0.000001017 43 1 0.000000366 -0.000001100 -0.000000742 44 1 0.000000165 0.000000541 0.000001542 45 1 0.000000255 -0.000000944 -0.000001009 46 1 -0.000000216 0.000000096 -0.000000453 47 1 0.000000162 -0.000000864 -0.000001115 48 1 -0.000000278 0.000000223 -0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001572 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000044 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 49 DE= 9.55D-12 DEPred=-3.32D-11 R=-2.87D-01 Trust test=-2.87D-01 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00126 0.00331 0.00369 0.00502 0.00539 Eigenvalues --- 0.00824 0.01008 0.01321 0.01380 0.01511 Eigenvalues --- 0.01816 0.01863 0.01878 0.02042 0.02060 Eigenvalues --- 0.02122 0.02128 0.02144 0.02163 0.02170 Eigenvalues --- 0.02175 0.02196 0.02200 0.02204 0.02223 Eigenvalues --- 0.02242 0.02244 0.02254 0.02265 0.02294 Eigenvalues --- 0.02459 0.02484 0.02512 0.02825 0.03985 Eigenvalues --- 0.04688 0.04916 0.05084 0.05489 0.05648 Eigenvalues --- 0.05679 0.05701 0.05904 0.06554 0.06606 Eigenvalues --- 0.07493 0.07945 0.08329 0.09231 0.12420 Eigenvalues --- 0.14699 0.15019 0.15876 0.15930 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16046 0.16086 0.16200 0.16586 0.16936 Eigenvalues --- 0.17325 0.19388 0.20327 0.21898 0.22281 Eigenvalues --- 0.22664 0.22846 0.23432 0.23854 0.24086 Eigenvalues --- 0.24526 0.24673 0.24807 0.24983 0.25005 Eigenvalues --- 0.25158 0.25439 0.25871 0.26194 0.27494 Eigenvalues --- 0.27891 0.28893 0.29592 0.31445 0.31830 Eigenvalues --- 0.32855 0.33148 0.34235 0.34444 0.34466 Eigenvalues --- 0.34572 0.34624 0.34732 0.34884 0.35332 Eigenvalues --- 0.35351 0.35405 0.35418 0.35468 0.35533 Eigenvalues --- 0.35562 0.35900 0.35949 0.36039 0.36233 Eigenvalues --- 0.37033 0.41153 0.41590 0.42395 0.42791 Eigenvalues --- 0.42887 0.44697 0.45287 0.45379 0.45934 Eigenvalues --- 0.46477 0.46835 0.47034 0.47437 0.47616 Eigenvalues --- 0.48217 0.49316 0.49635 0.50347 0.52196 Eigenvalues --- 0.52790 0.53805 0.55004 0.56241 0.60611 Eigenvalues --- 0.64835 0.65299 1.26571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.12873445D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53049 0.46951 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 -0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 -0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 -0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 0.00000 -0.00000 2.49882 R14 2.55690 0.00000 -0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 -0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 -0.00000 0.00000 -0.00000 2.94199 R17 2.92831 -0.00000 -0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 0.00000 2.83880 R21 2.06987 -0.00000 -0.00000 0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 -0.00000 0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 -0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 -0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 -0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 -0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 -0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 -0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 -0.00000 0.00000 2.04807 R36 2.62290 0.00000 -0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 -0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 -0.00000 0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 -0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 -0.00000 0.00000 -0.00000 2.05094 R49 2.64938 0.00000 -0.00000 0.00000 -0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 -0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 -0.00000 0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 -0.00000 0.00000 0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 -0.00000 0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 -0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 -0.00000 0.00000 1.90713 A14 1.91769 0.00000 -0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 -0.00000 0.00000 1.93929 A16 1.94442 -0.00000 -0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 0.00000 -0.00000 1.85755 A18 1.92500 0.00000 -0.00000 0.00000 0.00000 1.92500 A19 1.91059 -0.00000 -0.00000 0.00000 0.00000 1.91059 A20 1.88478 0.00000 -0.00000 0.00000 -0.00000 1.88478 A21 1.91841 0.00000 0.00000 -0.00000 0.00000 1.91841 A22 1.90278 0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 0.00000 0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 -0.00000 0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 -0.00000 0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 -0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 -0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 -0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 0.00000 0.00000 -0.00000 0.00000 2.04551 A41 2.15579 0.00000 -0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 -0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 -0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 -0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 -0.00000 0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 -0.00000 0.00000 2.11215 A50 2.12185 -0.00000 -0.00000 0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 -0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 -0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 -0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 -0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 -0.00000 0.00000 2.25076 A60 2.06930 0.00000 -0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 0.00000 2.08622 A62 2.12766 -0.00000 -0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 -0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 -0.00000 0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 -0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 -0.00000 0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 -0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 -0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 0.00000 -0.00000 0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 0.00000 2.09019 A76 2.10314 -0.00000 -0.00000 0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 0.00000 2.09081 A79 2.10281 0.00000 -0.00000 0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 -0.00000 0.00000 2.08956 A81 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 -0.00000 0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 -0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 -0.00000 0.00000 3.12487 D5 -2.84284 0.00000 -0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 -0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00001 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00001 -2.27057 D15 -0.20051 0.00000 0.00000 0.00000 0.00001 -0.20050 D16 -0.02250 -0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 -0.00000 -0.00000 -0.00000 3.12512 D18 -2.99059 -0.00000 -0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 -0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 -0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 D23 -3.12614 0.00000 -0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 -0.00000 -0.00000 0.00000 -0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 -0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 -0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 -0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 0.00000 -0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 -0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 -0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 -0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 -0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 -0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 -0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 -0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 -0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 -0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 -0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 -0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 -0.00000 0.00000 1.21289 D48 -3.04497 0.00000 -0.00000 -0.00000 -0.00000 -3.04497 D49 0.08918 -0.00000 -0.00000 0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 -0.00000 0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 0.00000 0.00000 -0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 -0.00000 0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 -0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 -0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 -0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 -0.00000 -0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 -0.00000 0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 0.00000 0.01663 D75 0.00258 -0.00000 -0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 -0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 -0.00000 0.00000 0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 -0.00000 0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 -0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 -0.00000 0.00000 -0.00000 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D89 -2.95819 -0.00000 -0.00004 0.00000 -0.00004 -2.95823 D90 0.18626 -0.00000 -0.00004 0.00000 -0.00004 0.18622 D91 0.20057 -0.00000 -0.00004 0.00000 -0.00004 0.20052 D92 -2.93817 -0.00000 -0.00004 0.00000 -0.00004 -2.93821 D93 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 -0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 -0.00000 0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00000 -0.00000 -0.00001 0.02616 D103 0.00902 0.00000 -0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 -0.00000 -0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 -0.00000 0.00000 3.12314 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 -0.00000 0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 -0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.308048D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666342 2.622482 2 9 0 -3.555398 -0.966412 1.769294 3 9 0 -6.962337 -0.892108 -1.447334 4 8 0 -0.771059 0.250108 -1.225935 5 7 0 -2.107290 1.983595 0.748229 6 7 0 1.548477 -1.080828 0.259655 7 7 0 -1.831403 2.689222 -0.369662 8 7 0 -3.692639 3.487775 0.625283 9 7 0 8.589020 0.983220 -1.724635 10 6 0 -1.492579 -0.226753 -0.115883 11 6 0 -0.878226 -1.597556 0.293010 12 6 0 -1.353533 0.788751 1.046296 13 6 0 -2.971504 -0.419542 -0.464817 14 6 0 -0.803505 -2.546900 -0.904050 15 6 0 0.481441 -1.427268 0.908638 16 6 0 -3.932299 -0.775422 0.481624 17 6 0 -3.422677 -0.232976 -1.772410 18 6 0 2.645160 -0.978010 1.082926 19 6 0 -5.275447 -0.939933 0.183825 20 6 0 -4.760321 -0.388428 -2.123522 21 6 0 -3.225109 2.461879 1.316282 22 6 0 2.398284 -1.257582 2.404487 23 6 0 -5.667545 -0.739280 -1.133406 24 6 0 3.930255 -0.573914 0.500098 25 6 0 -2.810317 3.580032 -0.396357 26 6 0 5.129164 -0.655846 1.223954 27 6 0 3.962953 -0.088750 -0.816022 28 6 0 6.328588 -0.255211 0.657059 29 6 0 5.157639 0.313108 -1.393430 30 6 0 6.348408 0.233655 -0.657673 31 6 0 7.583537 0.646728 -1.246549 32 1 0 -1.543336 -2.020638 1.053519 33 1 0 -0.298606 1.051321 1.156146 34 1 0 -1.723740 0.385127 1.987498 35 1 0 -0.125567 -2.143516 -1.657499 36 1 0 -1.792200 -2.676837 -1.352164 37 1 0 -0.433341 -3.525587 -0.587632 38 1 0 -0.968635 1.203507 -1.299699 39 1 0 -2.689896 0.035174 -2.525501 40 1 0 -5.988764 -1.212169 0.953026 41 1 0 -5.102124 -0.241720 -3.142310 42 1 0 -3.647408 2.040619 2.217586 43 1 0 3.080204 -1.234542 3.243036 44 1 0 -2.879196 4.322345 -1.179246 45 1 0 5.130928 -1.048376 2.236119 46 1 0 3.033768 -0.031063 -1.373135 47 1 0 7.253810 -0.322613 1.220372 48 1 0 5.177851 0.690773 -2.410795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559711 4.266599 6.299652 0.000000 5 N 4.998816 3.441240 6.054886 2.947509 0.000000 6 N 2.562494 5.323687 8.682361 3.059185 4.795208 7 N 5.880285 4.572850 6.349314 2.794067 1.350446 8 N 7.090413 4.600801 5.845515 4.737629 2.188837 9 N 9.348665 12.786537 15.666476 9.401980 11.023922 10 C 3.819913 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595656 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149413 6.400368 2.815655 4.995524 15 C 1.750866 4.153215 7.826036 2.989774 4.285002 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935472 4.302285 5.609715 19 C 6.538955 2.339440 2.347033 4.867560 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876633 3.473829 5.731813 4.168592 1.341998 22 C 1.713969 5.994546 10.128738 5.049537 5.792116 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602626 11.069883 5.075485 6.561583 25 C 7.021411 5.090711 6.192242 3.991888 2.086369 26 C 4.708572 8.707208 12.385315 6.452545 7.717462 27 C 4.964609 7.998735 10.972963 4.763793 6.602222 28 C 6.082430 9.971763 13.471556 7.362472 8.728379 29 C 6.284087 9.357191 12.179872 5.931398 7.756057 30 C 6.762601 10.267215 13.381586 7.142128 8.748581 31 C 8.187967 11.652185 14.628424 8.364030 9.983911 32 H 2.799622 2.381622 6.073995 3.308868 4.055259 33 H 3.260590 3.879935 7.413525 2.557238 2.075300 34 H 3.274410 2.286754 6.393146 3.354398 2.058640 35 H 4.394228 4.989211 6.953533 2.516415 5.171827 36 H 4.824114 3.972143 5.470341 3.102526 5.121577 37 H 3.893256 4.674582 7.092397 3.844132 5.910813 38 H 5.154294 4.562742 6.351210 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390487 42 H 5.764204 3.041654 5.746415 4.830854 2.129372 43 H 2.451573 6.802575 11.089160 6.083429 6.594737 44 H 7.967110 6.092790 6.628306 4.585797 3.127419 45 H 4.443003 8.699248 12.642757 6.964576 7.987394 46 H 4.885012 7.359813 10.033396 3.818040 5.915193 47 H 6.789381 10.842268 14.475491 8.408980 9.652549 48 H 7.107215 9.822884 12.280796 6.081743 8.045129 6 7 8 9 10 6 N 0.000000 7 N 5.102245 0.000000 8 N 6.962407 2.256502 0.000000 9 N 7.600458 10.645732 12.752806 0.000000 10 C 3.180958 2.946543 4.380331 10.280602 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540593 2.417661 3.596303 10.323287 1.549594 13 C 4.625190 3.312598 4.120131 11.713267 1.531712 14 C 3.005893 5.362753 6.863181 10.067504 2.545410 15 C 1.296058 4.891707 6.454524 8.858749 2.527377 16 C 5.493764 4.140316 4.272344 12.835258 2.571047 17 C 5.436958 3.610970 4.434614 12.073206 2.543502 18 C 1.375158 5.966424 7.766618 6.859905 4.372918 19 C 6.825800 5.033742 4.722792 14.126719 3.861158 20 C 6.779371 4.596358 4.870402 13.425551 3.838605 21 C 6.037744 2.199207 1.322319 12.288501 3.504496 22 C 2.313810 6.415872 7.923592 7.771490 4.749072 23 C 7.357190 5.201338 4.986104 14.372411 4.327629 24 C 2.446966 6.678416 8.638374 5.392421 5.468737 25 C 6.415065 1.323831 1.353053 11.766591 4.038156 26 C 3.732533 7.885340 9.764845 4.832321 6.769547 27 C 2.823295 6.441345 8.571871 4.834790 5.502006 28 C 4.867139 8.735519 10.697474 3.509378 7.859320 29 C 4.207351 7.452565 9.616711 3.511855 6.793304 30 C 5.060503 8.545295 10.632868 2.592413 7.873156 31 C 6.455622 9.673769 11.778262 1.163095 9.187887 32 H 3.327577 4.928612 5.928364 10.927303 2.141985 33 H 2.959978 2.712983 4.211601 9.343096 2.162661 34 H 3.980185 3.297977 3.919007 10.976824 2.202735 35 H 2.758117 5.284294 7.046030 9.258781 2.814123 36 H 4.037985 5.455405 6.747177 11.013832 2.760630 37 H 3.259193 6.373848 7.828245 10.150129 3.496690 38 H 3.739736 1.953634 4.042726 9.569633 1.929140 39 H 5.192914 3.525425 4.780522 11.346988 2.703412 40 H 7.570206 5.852693 5.241095 14.983371 4.725388 41 H 7.517177 5.193805 5.485485 13.818745 4.710446 42 H 6.369784 3.226828 2.152147 12.899201 3.902478 43 H 3.357138 7.250614 8.661657 7.742305 5.762666 44 H 7.132251 2.102471 2.148145 11.956889 4.873165 45 H 4.091628 8.320684 10.051208 5.636786 7.076569 46 H 2.444197 5.663638 7.849869 5.658017 4.701787 47 H 5.835126 9.702600 11.605944 3.487271 8.848395 48 H 4.841717 7.568994 9.783996 3.491764 7.113587 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371765 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822767 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396942 5.990150 5.387964 22 C 3.912727 4.484228 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483941 6.970593 5.317216 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132841 26 C 6.151602 6.644080 8.278201 6.580354 4.721848 27 C 5.190709 5.701163 6.951220 5.363709 4.109380 28 C 7.339795 7.762497 9.368956 7.652167 5.968764 29 C 6.551823 6.969496 8.214747 6.629810 5.495021 30 C 7.515408 7.907688 9.344764 7.677372 6.295498 31 C 8.888671 9.227597 10.637525 8.981038 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173320 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473932 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701962 6.235200 5.548601 43 H 4.950110 5.345784 7.143918 5.831278 3.498589 44 H 6.420019 4.446006 4.796293 7.181278 6.979341 45 H 6.339337 6.843899 8.563871 6.879225 4.850102 46 H 4.531405 5.076825 6.085988 4.612390 3.697330 47 H 8.283446 8.680541 10.363701 8.624439 6.868946 48 H 7.015916 7.390539 8.451723 6.966306 6.128703 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417146 4.103815 6.807888 4.130214 4.723703 22 C 6.633713 7.237394 1.373183 7.994898 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218403 9.079862 25 C 4.582540 4.099700 7.261284 5.181077 4.747029 26 C 9.092605 9.071440 2.508776 10.460330 10.444090 27 C 8.030592 7.448692 2.476563 9.331251 8.825807 28 C 10.275563 10.049378 3.777757 11.633849 11.432991 29 C 9.344929 8.606025 3.756578 10.625777 9.969509 30 C 10.392745 9.845531 4.267536 11.713216 11.222279 31 C 11.731307 11.053830 5.696824 13.035219 12.418190 32 H 2.754046 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576213 5.447885 5.721538 34 H 2.914149 4.171972 4.665155 4.198053 5.169110 35 H 4.575886 3.812388 4.067587 5.600031 4.977796 36 H 3.399732 2.967746 5.339086 4.184388 3.826428 37 H 4.577053 4.602295 4.331060 5.543171 5.560888 38 H 3.984041 2.882580 4.847208 5.034264 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320363 4.597805 7.070783 3.958584 5.097456 43 H 7.550587 8.273167 2.218366 8.902947 9.538850 44 H 5.463950 4.625816 7.983087 5.940669 5.159619 45 H 9.235520 9.481421 2.741140 10.607371 10.829533 46 H 7.247088 6.471930 2.660819 8.502542 7.838278 47 H 11.219617 11.088380 4.657048 12.587208 12.470978 48 H 9.670090 8.673519 4.626602 10.893241 10.000723 21 22 23 24 25 21 C 0.000000 22 C 6.829431 0.000000 23 C 4.713160 8.822863 0.000000 24 C 7.815461 2.537919 9.737219 0.000000 25 C 2.086972 7.640468 5.231008 7.968325 0.000000 26 C 8.917545 3.035367 11.051381 1.402877 9.143491 27 C 7.919637 3.766435 9.657660 1.403077 7.714484 28 C 9.954410 4.416508 12.138669 2.424502 9.966863 29 C 9.068088 4.950281 10.879326 2.424609 8.669214 30 C 10.025652 5.215754 12.064660 2.800011 9.754423 31 C 11.255652 6.621428 13.323850 4.229328 10.833250 32 H 4.794827 4.236005 4.840828 5.688540 5.922405 33 H 3.252651 3.763323 6.105228 4.577669 3.887588 34 H 2.649063 4.456843 5.153439 5.924506 4.131686 35 H 6.297634 4.863582 5.741086 4.854747 6.446500 36 H 5.964917 5.804038 4.338234 6.371786 6.410814 37 H 6.875216 4.702629 5.954684 5.379265 7.495093 38 H 3.676755 5.578000 5.087419 5.513403 3.139377 39 H 4.575440 7.201776 3.376996 7.304220 4.136880 40 H 4.611765 8.511837 2.163332 9.949847 5.906653 41 H 5.541812 9.383765 2.145451 9.744812 5.234350 42 H 1.080808 6.889372 4.799785 8.197958 3.146937 43 H 7.558629 1.081069 9.793959 2.946646 8.433477 44 H 3.131877 8.475289 5.779017 8.553489 1.081059 45 H 9.109958 2.745807 11.316194 2.163446 9.561143 46 H 7.254051 4.022265 8.733377 2.146481 6.938835 47 H 10.842985 5.084528 13.140597 3.409980 10.914720 48 H 9.361498 5.891436 11.013600 3.410166 8.730212 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812780 6.127528 8.077197 7.505798 8.383891 33 H 5.690317 4.832193 6.773169 6.067611 6.938393 34 H 6.973444 6.357889 8.186580 7.667414 8.495848 35 H 6.174799 4.652542 7.111891 5.832410 6.968712 36 H 7.656767 6.333043 8.709102 7.565827 8.673107 37 H 6.516036 5.584927 7.613692 6.829637 7.754284 38 H 6.856323 5.120979 7.694558 6.191351 7.408908 39 H 8.699059 6.870086 9.567971 7.933640 9.231419 40 H 11.135135 10.169969 12.358015 11.492373 12.525596 41 H 11.131712 9.360055 12.045603 10.422531 11.726639 42 H 9.235066 8.464903 10.355026 9.672259 10.556920 43 H 2.934250 4.309064 4.265955 5.311100 5.296441 44 H 9.730960 8.148907 10.445541 8.983906 10.106339 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250140 3.316146 0.000000 34 H 9.856617 2.587000 1.779317 0.000000 35 H 8.208814 3.061827 4.260696 4.715315 0.000000 36 H 9.947949 2.505960 4.735146 4.531408 1.776323 37 H 9.061607 2.488038 4.899694 4.856965 1.774671 38 H 8.570441 4.032744 2.550152 3.470676 3.470065 39 H 10.370783 4.283730 4.506146 4.628508 3.475040 40 H 13.874472 4.519463 6.127198 4.670323 6.485316 41 H 12.857264 5.782257 6.574380 6.174249 5.530606 42 H 11.835425 4.719743 3.649636 2.548351 6.702733 43 H 6.631408 5.175814 4.582208 5.222794 5.926081 44 H 11.089791 6.855888 4.776306 5.183149 7.044044 45 H 4.584501 6.847601 5.920718 7.007368 6.632521 46 H 4.601720 5.549499 4.321288 5.839602 3.811131 47 H 2.670963 8.961077 7.676640 9.038018 8.127302 48 H 2.672964 8.032906 6.545582 8.189649 6.060272 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088298 4.639655 2.414609 0.000000 40 H 5.007025 6.211944 6.009323 4.953640 0.000000 41 H 4.482188 6.253614 4.750751 2.505188 4.301126 42 H 6.199943 7.012996 4.499764 5.237892 4.202581 43 H 6.851014 5.680483 6.555426 8.257254 9.353652 44 H 7.085197 8.241495 3.659495 4.497563 6.696779 45 H 7.966013 6.713511 7.401192 9.220216 11.194673 46 H 5.503683 4.984933 4.189127 5.838892 9.392131 47 H 9.694875 8.521749 8.734323 10.631879 13.275110 48 H 7.813009 7.251695 6.267114 7.895847 11.816504 41 42 43 44 45 41 H 0.000000 42 H 6.004478 0.000000 43 H 10.426352 7.552415 0.000000 44 H 5.442952 4.163520 9.270923 0.000000 45 H 11.588509 9.305988 2.292163 10.230906 0.000000 46 H 8.328691 7.862776 4.770697 7.345263 4.296478 47 H 13.103764 11.198922 4.726709 11.402263 2.462743 48 H 10.348069 10.056301 6.330306 8.923062 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991960998 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448477100 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1511 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1486. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1531 430. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000243 -0.000000740 -0.000000546 2 9 0.000000188 -0.000000207 0.000000251 3 9 -0.000000265 0.000000895 0.000000780 4 8 -0.000000152 0.000000380 0.000000180 5 7 0.000000389 -0.000000066 0.000000732 6 7 0.000000046 -0.000000185 -0.000000467 7 7 0.000000075 0.000000207 0.000001086 8 7 0.000000324 0.000000209 0.000001369 9 7 -0.000000107 -0.000000185 -0.000000989 10 6 -0.000000011 0.000000152 0.000000190 11 6 -0.000000037 -0.000000036 -0.000000269 12 6 0.000000207 -0.000000142 0.000000427 13 6 -0.000000087 0.000000323 0.000000352 14 6 -0.000000320 0.000000281 -0.000000530 15 6 -0.000000063 -0.000000326 -0.000000394 16 6 0.000000012 0.000000150 0.000000415 17 6 -0.000000272 0.000000716 0.000000415 18 6 0.000000180 -0.000000475 -0.000000578 19 6 -0.000000027 0.000000341 0.000000515 20 6 -0.000000335 0.000000905 0.000000593 21 6 0.000000428 -0.000000170 0.000001145 22 6 0.000000271 -0.000000826 -0.000000763 23 6 -0.000000199 0.000000714 0.000000650 24 6 -0.000000056 -0.000000435 -0.000000767 25 6 0.000000261 0.000000277 0.000001370 26 6 0.000000101 -0.000000733 -0.000000917 27 6 -0.000000053 -0.000000093 -0.000000535 28 6 0.000000130 -0.000000662 -0.000000984 29 6 -0.000000219 -0.000000042 -0.000000615 30 6 -0.000000081 -0.000000314 -0.000000857 31 6 -0.000000202 -0.000000293 -0.000000862 32 1 0.000000011 -0.000000171 -0.000000300 33 1 0.000000240 -0.000000304 0.000000333 34 1 0.000000327 -0.000000411 0.000000366 35 1 -0.000000381 0.000000439 -0.000000541 36 1 -0.000000390 0.000000477 -0.000000435 37 1 -0.000000339 0.000000174 -0.000000853 38 1 -0.000000083 0.000000392 0.000000473 39 1 -0.000000343 0.000000856 0.000000408 40 1 0.000000060 0.000000191 0.000000559 41 1 -0.000000456 0.000001199 0.000000688 42 1 0.000000456 -0.000000338 0.000001125 43 1 0.000000385 -0.000001101 -0.000000749 44 1 0.000000159 0.000000509 0.000001583 45 1 0.000000267 -0.000001008 -0.000000983 46 1 -0.000000166 0.000000132 -0.000000423 47 1 0.000000162 -0.000000895 -0.000001116 48 1 -0.000000278 0.000000238 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001583 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000025 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 50 DE= -4.32D-11 DEPred=-2.31D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00162 0.00307 0.00365 0.00487 0.00539 Eigenvalues --- 0.00823 0.01006 0.01288 0.01379 0.01511 Eigenvalues --- 0.01815 0.01863 0.01879 0.02041 0.02060 Eigenvalues --- 0.02122 0.02128 0.02143 0.02162 0.02170 Eigenvalues --- 0.02175 0.02196 0.02199 0.02204 0.02223 Eigenvalues --- 0.02242 0.02244 0.02254 0.02265 0.02295 Eigenvalues --- 0.02458 0.02480 0.02512 0.02825 0.03985 Eigenvalues --- 0.04685 0.04917 0.05083 0.05494 0.05646 Eigenvalues --- 0.05680 0.05701 0.05899 0.06547 0.06588 Eigenvalues --- 0.07498 0.07945 0.08321 0.09226 0.12402 Eigenvalues --- 0.14694 0.14989 0.15854 0.15919 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16043 0.16087 0.16166 0.16566 0.16936 Eigenvalues --- 0.17327 0.19398 0.20303 0.21867 0.22243 Eigenvalues --- 0.22646 0.22788 0.23402 0.23852 0.24055 Eigenvalues --- 0.24535 0.24645 0.24814 0.24976 0.25002 Eigenvalues --- 0.25154 0.25443 0.25870 0.26202 0.27447 Eigenvalues --- 0.27881 0.28872 0.29590 0.31443 0.31812 Eigenvalues --- 0.32857 0.33142 0.34232 0.34443 0.34467 Eigenvalues --- 0.34572 0.34628 0.34729 0.34888 0.35329 Eigenvalues --- 0.35350 0.35407 0.35418 0.35468 0.35533 Eigenvalues --- 0.35562 0.35897 0.35951 0.36039 0.36235 Eigenvalues --- 0.37031 0.41148 0.41596 0.42397 0.42754 Eigenvalues --- 0.42870 0.44670 0.45297 0.45379 0.45944 Eigenvalues --- 0.46478 0.46797 0.47034 0.47438 0.47621 Eigenvalues --- 0.48204 0.49328 0.49632 0.50268 0.52215 Eigenvalues --- 0.52782 0.53808 0.54961 0.56239 0.60623 Eigenvalues --- 0.64865 0.65198 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.02654744D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61964444D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01168 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95823 0.00000 0.00000 0.00004 0.00004 -2.95819 D90 0.18622 0.00000 0.00000 0.00004 0.00004 0.18626 D91 0.20052 0.00000 0.00000 0.00004 0.00004 0.20056 D92 -2.93821 0.00000 0.00000 0.00004 0.00004 -2.93817 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02616 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12314 0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-6.242556D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666340 2.622487 2 9 0 -3.555397 -0.966402 1.769299 3 9 0 -6.962339 -0.892113 -1.447327 4 8 0 -0.771059 0.250100 -1.225938 5 7 0 -2.107286 1.983598 0.748217 6 7 0 1.548476 -1.080829 0.259658 7 7 0 -1.831397 2.689220 -0.369676 8 7 0 -3.692636 3.487777 0.625262 9 7 0 8.589017 0.983235 -1.724629 10 6 0 -1.492579 -0.226755 -0.115883 11 6 0 -0.878226 -1.597557 0.293016 12 6 0 -1.353531 0.788755 1.046290 13 6 0 -2.971504 -0.419545 -0.464815 14 6 0 -0.803507 -2.546905 -0.904041 15 6 0 0.481441 -1.427268 0.908642 16 6 0 -3.932298 -0.775419 0.481629 17 6 0 -3.422679 -0.232985 -1.772409 18 6 0 2.645160 -0.978011 1.082927 19 6 0 -5.275447 -0.939930 0.183831 20 6 0 -4.760322 -0.388437 -2.123518 21 6 0 -3.225106 2.461884 1.316266 22 6 0 2.398285 -1.257582 2.404488 23 6 0 -5.667545 -0.739284 -1.133400 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810312 3.580029 -0.396377 26 6 0 5.129170 -0.655888 1.223940 27 6 0 3.962945 -0.088706 -0.816004 28 6 0 6.328593 -0.255249 0.657046 29 6 0 5.157630 0.313157 -1.393411 30 6 0 6.348405 0.233662 -0.657669 31 6 0 7.583534 0.646740 -1.246544 32 1 0 -1.543337 -2.020635 1.053526 33 1 0 -0.298603 1.051324 1.156139 34 1 0 -1.723737 0.385136 1.987495 35 1 0 -0.125569 -2.143526 -1.657491 36 1 0 -1.792202 -2.676844 -1.352153 37 1 0 -0.433343 -3.525591 -0.587619 38 1 0 -0.968633 1.203499 -1.299706 39 1 0 -2.689897 0.035161 -2.525502 40 1 0 -5.988763 -1.212162 0.953035 41 1 0 -5.102126 -0.241735 -3.142307 42 1 0 -3.647407 2.040628 2.217571 43 1 0 3.080206 -1.234539 3.243037 44 1 0 -2.879189 4.322339 -1.179270 45 1 0 5.130938 -1.048457 2.236090 46 1 0 3.033755 -0.030988 -1.373106 47 1 0 7.253820 -0.322686 1.220347 48 1 0 5.177836 0.690856 -2.410763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559713 4.266599 6.299651 0.000000 5 N 4.998821 3.441240 6.054887 2.947509 0.000000 6 N 2.562494 5.323686 8.682360 3.059184 4.795205 7 N 5.880289 4.572851 6.349318 2.794067 1.350446 8 N 7.090419 4.600801 5.845512 4.737626 2.188837 9 N 9.348663 12.786532 15.666476 9.401978 11.023909 10 C 3.819915 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595661 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149414 6.400368 2.815654 4.995524 15 C 1.750866 4.153214 7.826035 2.989774 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318722 17 C 6.226161 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238441 9.935471 4.302286 5.609714 19 C 6.538955 2.339440 2.347033 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138551 4.572966 21 C 5.876639 3.473828 5.731810 4.168590 1.341998 22 C 1.713969 5.994546 10.128738 5.049539 5.792120 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602624 11.069882 5.075485 6.561579 25 C 7.021416 5.090712 6.192243 3.991886 2.086369 26 C 4.708572 8.707212 12.385316 6.452551 7.717479 27 C 4.964607 7.998725 10.972960 4.763783 6.602192 28 C 6.082429 9.971766 13.471557 7.362477 8.728391 29 C 6.284085 9.357182 12.179870 5.931389 7.756027 30 C 6.762600 10.267211 13.381585 7.142126 8.748571 31 C 8.187965 11.652181 14.628424 8.364028 9.983899 32 H 2.799622 2.381622 6.073994 3.308868 4.055260 33 H 3.260595 3.879935 7.413525 2.557238 2.075300 34 H 3.274415 2.286754 6.393146 3.354398 2.058640 35 H 4.394227 4.989211 6.953533 2.516414 5.171826 36 H 4.824112 3.972145 5.470341 3.102526 5.121577 37 H 3.893253 4.674584 7.092397 3.844132 5.910813 38 H 5.154297 4.562742 6.351212 0.976446 2.469630 39 H 6.420029 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031968 41 H 8.335922 5.200134 2.599296 4.761566 5.390487 42 H 5.764211 3.041652 5.746409 4.830852 2.129372 43 H 2.451574 6.802575 11.089160 6.083431 6.594741 44 H 7.967115 6.092791 6.628308 4.585795 3.127419 45 H 4.443004 8.699256 12.642759 6.964586 7.987428 46 H 4.885010 7.359799 10.033391 3.818020 5.915139 47 H 6.789381 10.842274 14.475493 8.408988 9.652573 48 H 7.107213 9.822871 12.280792 6.081729 8.045082 6 7 8 9 10 6 N 0.000000 7 N 5.102242 0.000000 8 N 6.962404 2.256502 0.000000 9 N 7.600458 10.645717 12.752791 0.000000 10 C 3.180957 2.946544 4.380330 10.280599 0.000000 11 C 2.481331 4.441188 5.821675 10.017987 1.556832 12 C 3.540590 2.417661 3.596303 10.323278 1.549594 13 C 4.625189 3.312600 4.120128 11.713264 1.531712 14 C 3.005894 5.362753 6.863178 10.067510 2.545410 15 C 1.296058 4.891706 6.454524 8.858749 2.527377 16 C 5.493763 4.140318 4.272342 12.835255 2.571047 17 C 5.436958 3.610972 4.434610 12.073206 2.543502 18 C 1.375158 5.966423 7.766618 6.859905 4.372918 19 C 6.825799 5.033745 4.722790 14.126717 3.861158 20 C 6.779371 4.596361 4.870398 13.425552 3.838605 21 C 6.037741 2.199207 1.322319 12.288488 3.504494 22 C 2.313810 6.415875 7.923598 7.771488 4.749074 23 C 7.357189 5.201341 4.986100 14.372410 4.327629 24 C 2.446966 6.678412 8.638371 5.392420 5.468736 25 C 6.415061 1.323830 1.353053 11.766574 4.038156 26 C 3.732530 7.885357 9.764867 4.832320 6.769552 27 C 2.823299 6.441310 8.571837 4.834790 5.501997 28 C 4.867137 8.735531 10.697489 3.509378 7.859323 29 C 4.207354 7.452531 9.616676 3.511854 6.793296 30 C 5.060503 8.545283 10.632858 2.592413 7.873154 31 C 6.455622 9.673755 11.778249 1.163095 9.187884 32 H 3.327578 4.928613 5.928364 10.927304 2.141985 33 H 2.959975 2.712982 4.211602 9.343085 2.162661 34 H 3.980183 3.297977 3.919007 10.976815 2.202735 35 H 2.758117 5.284292 7.046026 9.258787 2.814122 36 H 4.037986 5.455405 6.747175 11.013838 2.760630 37 H 3.259195 6.373848 7.828243 10.150137 3.496690 38 H 3.739733 1.953633 4.042723 9.569626 1.929140 39 H 5.192914 3.525427 4.780518 11.346988 2.703412 40 H 7.570205 5.852696 5.241094 14.983368 4.725388 41 H 7.517177 5.193808 5.485480 13.818746 4.710446 42 H 6.369782 3.226828 2.152147 12.899189 3.902476 43 H 3.357138 7.250616 8.661663 7.742300 5.762667 44 H 7.132247 2.102471 2.148144 11.956871 4.873164 45 H 4.091622 8.320719 10.051250 5.636787 7.076577 46 H 2.444205 5.663577 7.849809 5.658016 4.701769 47 H 5.835123 9.702624 11.605974 3.487271 8.848402 48 H 4.841722 7.568940 9.783940 3.491764 7.113574 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482002 17 C 3.549968 3.642854 1.395767 3.601159 4.884311 18 C 3.663611 4.371765 5.852718 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799369 2.524884 3.396939 5.990148 5.387963 22 C 3.912727 4.484231 6.145718 4.781234 2.437344 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920590 5.483938 6.970592 5.317217 3.576232 25 C 5.569166 3.463338 4.003406 6.467172 6.132840 26 C 6.151599 6.644092 8.278205 6.580342 4.721846 27 C 5.190712 5.701140 6.951214 5.363726 4.109382 28 C 7.339793 7.762506 9.368958 7.652159 5.968762 29 C 6.551826 6.969473 8.214741 6.629826 5.495023 30 C 7.515408 7.907681 9.344762 7.677376 6.295498 31 C 8.888672 9.227588 10.637523 8.981043 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610200 34 H 2.741755 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173319 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774831 3.728331 39 H 3.727192 3.887348 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960712 2.863731 3.701958 6.235198 5.548602 43 H 4.950111 5.345787 7.143919 5.831277 3.498589 44 H 6.420019 4.446005 4.796293 7.181276 6.979340 45 H 6.339330 6.843925 8.563877 6.879201 4.850097 46 H 4.531412 5.076784 6.085976 4.612422 3.697334 47 H 8.283442 8.680558 10.363706 8.624425 6.868944 48 H 7.015921 7.390505 8.451713 6.966332 6.128706 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417144 4.103811 6.807888 4.130211 4.723699 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865156 7.703645 1.467805 9.218402 9.079862 25 C 4.582541 4.099699 7.261283 5.181078 4.747029 26 C 9.092608 9.071442 2.508775 10.460333 10.444092 27 C 8.030585 7.448688 2.476562 9.331245 8.825804 28 C 10.275565 10.049380 3.777756 11.633850 11.432993 29 C 9.344922 8.606022 3.756577 10.625772 9.969507 30 C 10.392743 9.845531 4.267535 11.713214 11.222279 31 C 11.731304 11.053830 5.696823 13.035217 12.418190 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576213 5.447885 5.721538 34 H 2.914149 4.171972 4.665155 4.198053 5.169110 35 H 4.575886 3.812388 4.067586 5.600031 4.977796 36 H 3.399733 2.967746 5.339085 4.184389 3.826427 37 H 4.577054 4.602294 4.331059 5.543171 5.560888 38 H 3.984041 2.882581 4.847208 5.034265 4.194024 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320359 4.597800 7.070785 3.958578 5.097450 43 H 7.550588 8.273168 2.218366 8.902948 9.538851 44 H 5.463951 4.625816 7.983086 5.940671 5.159620 45 H 9.235526 9.481425 2.741139 10.607375 10.829535 46 H 7.247076 6.471922 2.660819 8.502533 7.838273 47 H 11.219622 11.088384 4.657047 12.587212 12.470981 48 H 9.670080 8.673514 4.626602 10.893233 10.000719 21 22 23 24 25 21 C 0.000000 22 C 6.829436 0.000000 23 C 4.713157 8.822863 0.000000 24 C 7.815458 2.537918 9.737218 0.000000 25 C 2.086972 7.640472 5.231009 7.968321 0.000000 26 C 8.917564 3.035368 11.051383 1.402877 9.143511 27 C 7.919606 3.766431 9.657657 1.403077 7.714448 28 C 9.954424 4.416508 12.138671 2.424502 9.966877 29 C 9.068057 4.950277 10.879323 2.424609 8.669177 30 C 10.025643 5.215751 12.064660 2.800011 9.754411 31 C 11.255641 6.621426 13.323849 4.229327 10.833235 32 H 4.794826 4.236005 4.840827 5.688540 5.922406 33 H 3.252652 3.763327 6.105228 4.577665 3.887587 34 H 2.649064 4.456846 5.153439 5.924504 4.131686 35 H 6.297631 4.863581 5.741086 4.854748 6.446497 36 H 5.964914 5.804037 4.338234 6.371786 6.410812 37 H 6.875215 4.702626 5.954684 5.379267 7.495091 38 H 3.676753 5.578003 5.087420 5.513401 3.139375 39 H 4.575436 7.201777 3.376996 7.304221 4.136878 40 H 4.611762 8.511837 2.163332 9.949845 5.906655 41 H 5.541808 9.383766 2.145451 9.744812 5.234350 42 H 1.080808 6.889378 4.799779 8.197957 3.146937 43 H 7.558635 1.081069 9.793959 2.946644 8.433481 44 H 3.131877 8.475292 5.779019 8.553484 1.081059 45 H 9.109997 2.745812 11.316196 2.163445 9.561183 46 H 7.253997 4.022260 8.733371 2.146481 6.938772 47 H 10.843013 5.084530 13.140600 3.409980 10.914748 48 H 9.361449 5.891432 11.013595 3.410165 8.730153 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127531 8.077195 7.505801 8.383892 33 H 5.690333 4.832164 6.773179 6.067584 6.938385 34 H 6.973456 6.357868 8.186588 7.667394 8.495841 35 H 6.174787 4.652562 7.111883 5.832429 6.968717 36 H 7.656756 6.333059 8.709094 7.565843 8.673110 37 H 6.516018 5.584952 7.613679 6.829661 7.754289 38 H 6.856333 5.120959 7.694565 6.191332 7.408903 39 H 8.699061 6.870082 9.567974 7.933637 9.231420 40 H 11.135137 10.169963 12.358016 11.492367 12.525594 41 H 11.131714 9.360054 12.045605 10.422530 11.726640 42 H 9.235086 8.464875 10.355041 9.672230 10.556912 43 H 2.934253 4.309057 4.265955 5.311092 5.296437 44 H 9.730980 8.148869 10.445555 8.983867 10.106326 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250130 3.316147 0.000000 34 H 9.856609 2.587002 1.779317 0.000000 35 H 8.208820 3.061827 4.260695 4.715315 0.000000 36 H 9.947954 2.505960 4.735146 4.531408 1.776324 37 H 9.061614 2.488038 4.899694 4.856966 1.774671 38 H 8.570435 4.032745 2.550151 3.470676 3.470064 39 H 10.370783 4.283730 4.506146 4.628508 3.475039 40 H 13.874470 4.519463 6.127197 4.670323 6.485316 41 H 12.857265 5.782256 6.574380 6.174249 5.530606 42 H 11.835415 4.719743 3.649637 2.548351 6.702730 43 H 6.631403 5.175815 4.582212 5.222797 5.926080 44 H 11.089775 6.855888 4.776306 5.183149 7.044041 45 H 4.584501 6.847594 5.920751 7.007394 6.632497 46 H 4.601720 5.549506 4.321237 5.839566 3.811170 47 H 2.670963 8.961074 7.676661 9.038034 8.127287 48 H 2.672963 8.032911 6.545542 8.189619 6.060301 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088296 4.639654 2.414610 0.000000 40 H 5.007026 6.211945 6.009324 4.953640 0.000000 41 H 4.482187 6.253613 4.750752 2.505188 4.301126 42 H 6.199941 7.012995 4.499762 5.237888 4.202576 43 H 6.851013 5.680482 6.555428 8.257256 9.353653 44 H 7.085195 8.241494 3.659493 4.497562 6.696781 45 H 7.965991 6.713475 7.401211 9.220220 11.194677 46 H 5.503713 4.984978 4.189087 5.838885 9.392121 47 H 9.694862 8.521727 8.734337 10.631884 13.275114 48 H 7.813034 7.251732 6.267084 7.895843 11.816496 41 42 43 44 45 41 H 0.000000 42 H 6.004472 0.000000 43 H 10.426353 7.552422 0.000000 44 H 5.442952 4.163520 9.270927 0.000000 45 H 11.588510 9.306027 2.292176 10.230946 0.000000 46 H 8.328688 7.862728 4.770689 7.345197 4.296477 47 H 13.103767 11.198949 4.726712 11.402293 2.462744 48 H 10.348068 10.056256 6.330297 8.922998 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4994209294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450725158 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3173. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3162 2860. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3173. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 3344 2940. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000294 -0.000000807 -0.000000532 2 9 0.000000195 -0.000000211 0.000000269 3 9 -0.000000254 0.000000899 0.000000790 4 8 -0.000000134 0.000000353 0.000000230 5 7 0.000000158 -0.000000049 0.000000892 6 7 -0.000000124 -0.000000180 -0.000000528 7 7 0.000000236 0.000000228 0.000000918 8 7 0.000000465 0.000000010 0.000001537 9 7 -0.000000176 -0.000000216 -0.000000953 10 6 -0.000000010 0.000000097 0.000000110 11 6 -0.000000123 0.000000056 -0.000000261 12 6 0.000000257 -0.000000211 0.000000427 13 6 -0.000000118 0.000000342 0.000000316 14 6 -0.000000292 0.000000258 -0.000000560 15 6 0.000000121 -0.000000274 -0.000000464 16 6 0.000000034 0.000000163 0.000000348 17 6 -0.000000251 0.000000709 0.000000493 18 6 0.000000001 -0.000000543 -0.000000648 19 6 -0.000000000 0.000000336 0.000000561 20 6 -0.000000296 0.000000909 0.000000604 21 6 0.000000328 -0.000000062 0.000001139 22 6 0.000000246 -0.000000817 -0.000000567 23 6 -0.000000254 0.000000711 0.000000602 24 6 0.000000096 -0.000000452 -0.000000650 25 6 0.000000128 0.000000351 0.000001363 26 6 0.000000285 -0.000000691 -0.000000883 27 6 -0.000000111 -0.000000068 -0.000000701 28 6 0.000000073 -0.000000580 -0.000001135 29 6 0.000000071 -0.000000046 -0.000000578 30 6 0.000000045 -0.000000303 -0.000000852 31 6 -0.000000379 -0.000000342 -0.000000788 32 1 0.000000019 -0.000000160 -0.000000297 33 1 0.000000282 -0.000000299 0.000000345 34 1 0.000000319 -0.000000406 0.000000357 35 1 -0.000000398 0.000000429 -0.000000520 36 1 -0.000000382 0.000000479 -0.000000431 37 1 -0.000000344 0.000000173 -0.000000844 38 1 -0.000000100 0.000000415 0.000000465 39 1 -0.000000355 0.000000860 0.000000415 40 1 0.000000044 0.000000187 0.000000550 41 1 -0.000000466 0.000001202 0.000000684 42 1 0.000000515 -0.000000311 0.000001025 43 1 0.000000384 -0.000001102 -0.000000731 44 1 0.000000190 0.000000510 0.000001559 45 1 0.000000227 -0.000000953 -0.000000988 46 1 -0.000000229 0.000000081 -0.000000437 47 1 0.000000091 -0.000000859 -0.000001122 48 1 -0.000000308 0.000000184 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001559 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000051 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 51 DE= -1.32D-11 DEPred=-6.24D-12 R= 2.11D+00 Trust test= 2.11D+00 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00117 0.00337 0.00369 0.00506 0.00539 Eigenvalues --- 0.00828 0.01007 0.01320 0.01379 0.01511 Eigenvalues --- 0.01815 0.01863 0.01879 0.02042 0.02060 Eigenvalues --- 0.02122 0.02128 0.02144 0.02162 0.02170 Eigenvalues --- 0.02175 0.02196 0.02199 0.02204 0.02223 Eigenvalues --- 0.02242 0.02244 0.02254 0.02265 0.02301 Eigenvalues --- 0.02464 0.02484 0.02513 0.02826 0.03986 Eigenvalues --- 0.04690 0.04918 0.05084 0.05490 0.05646 Eigenvalues --- 0.05682 0.05701 0.05909 0.06558 0.06613 Eigenvalues --- 0.07497 0.07948 0.08332 0.09230 0.12417 Eigenvalues --- 0.14700 0.15031 0.15863 0.15931 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16040 0.16085 0.16169 0.16582 0.16928 Eigenvalues --- 0.17323 0.19392 0.20334 0.21891 0.22278 Eigenvalues --- 0.22667 0.22843 0.23418 0.23858 0.24078 Eigenvalues --- 0.24529 0.24646 0.24811 0.24985 0.25004 Eigenvalues --- 0.25157 0.25438 0.25871 0.26214 0.27464 Eigenvalues --- 0.27889 0.28889 0.29594 0.31509 0.31831 Eigenvalues --- 0.32846 0.33167 0.34235 0.34443 0.34467 Eigenvalues --- 0.34568 0.34626 0.34733 0.34890 0.35329 Eigenvalues --- 0.35350 0.35404 0.35418 0.35469 0.35531 Eigenvalues --- 0.35563 0.35899 0.35956 0.36037 0.36244 Eigenvalues --- 0.37034 0.41149 0.41592 0.42389 0.42789 Eigenvalues --- 0.42902 0.44708 0.45274 0.45387 0.45986 Eigenvalues --- 0.46475 0.46804 0.47029 0.47436 0.47615 Eigenvalues --- 0.48197 0.49337 0.49643 0.50321 0.52187 Eigenvalues --- 0.52782 0.53810 0.54977 0.56242 0.60636 Eigenvalues --- 0.64851 0.65239 1.26496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-5.21131967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29039 0.70961 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 0.00000 0.00000 -0.00000 0.00000 2.72844 R9 2.53601 -0.00000 -0.00000 0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 -0.00000 0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 -0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 -0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 -0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 0.00000 2.83880 R21 2.06987 -0.00000 -0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 -0.00000 0.00000 2.06481 R23 2.05783 -0.00000 -0.00000 0.00000 0.00000 2.05783 R24 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 -0.00000 0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 -0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 -0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 -0.00000 0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 -0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 -0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 -0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 -0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 -0.00000 0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 -0.00000 0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 0.00000 -0.00000 2.04243 R39 2.04292 0.00000 -0.00000 0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 -0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 -0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 -0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 -0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 -0.00000 0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 -0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 -0.00000 0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 -0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 -0.00000 0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 -0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 -0.00000 0.00000 1.93929 A16 1.94442 -0.00000 -0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 0.00000 -0.00000 1.85755 A18 1.92501 0.00000 -0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 -0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 -0.00000 -0.00000 -0.00000 1.88478 A21 1.91841 0.00000 0.00000 -0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 -0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 -0.00000 0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 0.00000 1.91917 A31 1.92875 0.00000 -0.00000 0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 -0.00000 0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 -0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 -0.00000 0.00000 1.89491 A36 1.98368 0.00000 -0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 -0.00000 0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 -0.00000 0.00000 -0.00000 2.08186 A40 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 -0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 0.00000 2.05467 A44 2.09660 -0.00000 -0.00000 0.00000 -0.00000 2.09660 A45 2.00156 0.00000 -0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 -0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 -0.00000 0.00000 2.11215 A50 2.12185 -0.00000 -0.00000 0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 -0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 -0.00000 0.00000 -0.00000 2.09242 A54 1.92817 0.00000 -0.00000 0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 -0.00000 0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 -0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 0.00000 -0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 -0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 0.00000 2.08622 A62 2.12766 -0.00000 -0.00000 0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 -0.00000 0.00000 2.12618 A64 2.08067 0.00000 -0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 -0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 -0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 -0.00000 -0.00000 0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 -0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 -0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 -0.00000 0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 -0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 0.00000 2.09019 A76 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 -0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 -0.00000 0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 0.00000 2.09596 A84 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 -0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 -0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 -0.00000 0.00000 -3.12072 D3 -0.00480 -0.00000 -0.00000 0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 -0.00000 0.00000 3.12487 D5 -2.84284 0.00000 -0.00000 0.00000 -0.00000 -2.84284 D6 -0.75878 -0.00000 -0.00000 0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 -0.00000 0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 -0.00000 0.00000 -1.01687 D11 1.05958 0.00000 0.00000 -0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 0.00000 -0.02250 D17 3.12512 0.00000 0.00000 -0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 -0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 -0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 -0.00000 0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 -0.00000 0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 -0.00000 0.00000 -0.00000 -3.12614 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 -0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 -0.00000 0.00000 -0.00000 -0.91612 D31 1.23793 0.00000 -0.00000 0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 -0.00000 0.00000 -0.00000 -2.99482 D33 -2.98587 -0.00000 -0.00000 0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 -0.00000 0.00000 -0.00000 -0.83182 D35 1.21861 -0.00000 -0.00000 0.00000 -0.00000 1.21861 D36 1.18900 0.00000 -0.00000 0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 -0.00000 0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 -0.00000 0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 -0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 -0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 -0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 -0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 0.00000 -0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 -0.00000 -0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 -0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 -0.00000 0.00000 -1.04855 D58 3.13723 0.00000 0.00000 -0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 -0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 -0.00000 0.00000 -0.00000 1.88658 D64 -1.23761 -0.00000 -0.00000 0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 -0.00000 0.00000 -0.00000 -2.23446 D66 0.92455 0.00000 -0.00000 0.00000 -0.00000 0.92454 D67 -0.14732 -0.00000 -0.00000 0.00000 -0.00000 -0.14732 D68 3.01169 0.00000 -0.00000 0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 -0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 -0.00000 0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 -0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 -0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 -0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 -0.00000 0.00000 0.00368 D86 -3.12476 0.00000 -0.00000 0.00000 -0.00000 -3.12476 D87 3.12871 0.00000 0.00000 -0.00000 0.00000 3.12872 D88 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D89 -2.95819 -0.00000 -0.00003 -0.00000 -0.00003 -2.95822 D90 0.18626 -0.00000 -0.00003 -0.00000 -0.00003 0.18623 D91 0.20056 -0.00000 -0.00003 -0.00000 -0.00003 0.20053 D92 -2.93817 -0.00000 -0.00003 0.00000 -0.00003 -2.93820 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 -0.00000 0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 -0.00000 0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00000 -0.00000 -0.00000 0.02616 D103 0.00902 0.00000 -0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 -0.00000 -0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 -0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 -0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 -0.00000 0.00000 -0.00754 D108 3.13730 -0.00000 0.00000 -0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12314 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D116 0.00011 0.00000 -0.00000 0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 -0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 -0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 -0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.855917D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666344 2.622483 2 9 0 -3.555398 -0.966409 1.769296 3 9 0 -6.962338 -0.892109 -1.447331 4 8 0 -0.771059 0.250105 -1.225936 5 7 0 -2.107288 1.983595 0.748225 6 7 0 1.548476 -1.080828 0.259656 7 7 0 -1.831400 2.689221 -0.369667 8 7 0 -3.692636 3.487776 0.625276 9 7 0 8.589018 0.983227 -1.724633 10 6 0 -1.492579 -0.226754 -0.115883 11 6 0 -0.878226 -1.597557 0.293012 12 6 0 -1.353532 0.788752 1.046294 13 6 0 -2.971504 -0.419543 -0.464816 14 6 0 -0.803506 -2.546902 -0.904047 15 6 0 0.481441 -1.427269 0.908639 16 6 0 -3.932298 -0.775421 0.481626 17 6 0 -3.422678 -0.232979 -1.772410 18 6 0 2.645159 -0.978011 1.082926 19 6 0 -5.275447 -0.939932 0.183827 20 6 0 -4.760321 -0.388430 -2.123520 21 6 0 -3.225107 2.461881 1.316276 22 6 0 2.398284 -1.257584 2.404487 23 6 0 -5.667545 -0.739280 -1.133403 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810313 3.580031 -0.396364 26 6 0 5.129166 -0.655858 1.223950 27 6 0 3.962950 -0.088736 -0.816016 28 6 0 6.328589 -0.255221 0.657055 29 6 0 5.157636 0.313124 -1.393424 30 6 0 6.348406 0.233659 -0.657671 31 6 0 7.583535 0.646734 -1.246547 32 1 0 -1.543337 -2.020638 1.053521 33 1 0 -0.298604 1.051321 1.156144 34 1 0 -1.723739 0.385130 1.987497 35 1 0 -0.125568 -2.143520 -1.657496 36 1 0 -1.792201 -2.676840 -1.352161 37 1 0 -0.433342 -3.525589 -0.587627 38 1 0 -0.968634 1.203504 -1.299701 39 1 0 -2.689896 0.035170 -2.525501 40 1 0 -5.988764 -1.212166 0.953030 41 1 0 -5.102125 -0.241724 -3.142309 42 1 0 -3.647407 2.040622 2.217581 43 1 0 3.080204 -1.234544 3.243036 44 1 0 -2.879191 4.322343 -1.179255 45 1 0 5.130931 -1.048400 2.236110 46 1 0 3.033763 -0.031040 -1.373126 47 1 0 7.253813 -0.322634 1.220364 48 1 0 5.177846 0.690799 -2.410785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559712 4.266599 6.299652 0.000000 5 N 4.998818 3.441240 6.054887 2.947509 0.000000 6 N 2.562494 5.323686 8.682360 3.059184 4.795206 7 N 5.880287 4.572851 6.349316 2.794067 1.350446 8 N 7.090416 4.600802 5.845515 4.737628 2.188837 9 N 9.348664 12.786534 15.666476 9.401979 11.023915 10 C 3.819914 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595659 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952127 4.149413 6.400368 2.815655 4.995524 15 C 1.750866 4.153214 7.826036 2.989774 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318722 17 C 6.226160 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238441 9.935471 4.302285 5.609714 19 C 6.538955 2.339440 2.347033 4.867560 4.347734 20 C 7.382439 4.115813 2.357923 4.138551 4.572965 21 C 5.876636 3.473829 5.731812 4.168591 1.341998 22 C 1.713969 5.994546 10.128738 5.049538 5.792118 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602625 11.069883 5.075485 6.561580 25 C 7.021414 5.090712 6.192243 3.991887 2.086369 26 C 4.708572 8.707209 12.385315 6.452547 7.717466 27 C 4.964608 7.998731 10.972962 4.763789 6.602211 28 C 6.082430 9.971763 13.471556 7.362473 8.728381 29 C 6.284087 9.357187 12.179871 5.931395 7.756046 30 C 6.762601 10.267213 13.381585 7.142127 8.748576 31 C 8.187966 11.652183 14.628424 8.364029 9.983905 32 H 2.799622 2.381622 6.073995 3.308868 4.055260 33 H 3.260592 3.879935 7.413525 2.557238 2.075300 34 H 3.274412 2.286754 6.393145 3.354398 2.058640 35 H 4.394227 4.989211 6.953533 2.516414 5.171826 36 H 4.824113 3.972144 5.470342 3.102526 5.121577 37 H 3.893254 4.674582 7.092397 3.844132 5.910813 38 H 5.154295 4.562742 6.351211 0.976446 2.469631 39 H 6.420029 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390487 42 H 5.764208 3.041655 5.746413 4.830853 2.129372 43 H 2.451574 6.802575 11.089160 6.083430 6.594738 44 H 7.967112 6.092791 6.628308 4.585797 3.127419 45 H 4.443003 8.699250 12.642758 6.964579 7.987403 46 H 4.885011 7.359808 10.033394 3.818033 5.915175 47 H 6.789381 10.842269 14.475491 8.408982 9.652554 48 H 7.107214 9.822879 12.280794 6.081738 8.045112 6 7 8 9 10 6 N 0.000000 7 N 5.102243 0.000000 8 N 6.962405 2.256502 0.000000 9 N 7.600457 10.645724 12.752798 0.000000 10 C 3.180958 2.946543 4.380331 10.280600 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540591 2.417661 3.596303 10.323282 1.549594 13 C 4.625190 3.312599 4.120131 11.713265 1.531712 14 C 3.005894 5.362753 6.863180 10.067506 2.545410 15 C 1.296058 4.891706 6.454524 8.858748 2.527377 16 C 5.493763 4.140317 4.272344 12.835256 2.571047 17 C 5.436958 3.610970 4.434613 12.073205 2.543502 18 C 1.375158 5.966423 7.766617 6.859905 4.372918 19 C 6.825799 5.033743 4.722792 14.126718 3.861158 20 C 6.779371 4.596360 4.870401 13.425551 3.838605 21 C 6.037742 2.199207 1.322319 12.288494 3.504495 22 C 2.313810 6.415873 7.923594 7.771489 4.749073 23 C 7.357189 5.201339 4.986103 14.372410 4.327629 24 C 2.446966 6.678413 8.638371 5.392420 5.468736 25 C 6.415062 1.323830 1.353053 11.766582 4.038156 26 C 3.732532 7.885343 9.764850 4.832320 6.769548 27 C 2.823296 6.441332 8.571859 4.834790 5.502003 28 C 4.867138 8.735521 10.697476 3.509378 7.859320 29 C 4.207352 7.452552 9.616698 3.511854 6.793301 30 C 5.060503 8.545288 10.632862 2.592412 7.873155 31 C 6.455622 9.673762 11.778254 1.163095 9.187885 32 H 3.327577 4.928612 5.928364 10.927303 2.141985 33 H 2.959976 2.712983 4.211601 9.343090 2.162661 34 H 3.980183 3.297977 3.919007 10.976820 2.202735 35 H 2.758117 5.284293 7.046029 9.258783 2.814122 36 H 4.037986 5.455405 6.747177 11.013834 2.760630 37 H 3.259194 6.373848 7.828245 10.150132 3.496690 38 H 3.739734 1.953634 4.042725 9.569629 1.929140 39 H 5.192914 3.525426 4.780520 11.346987 2.703412 40 H 7.570205 5.852694 5.241096 14.983369 4.725388 41 H 7.517177 5.193806 5.485483 13.818745 4.710446 42 H 6.369782 3.226828 2.152147 12.899195 3.902477 43 H 3.357138 7.250615 8.661659 7.742304 5.762666 44 H 7.132248 2.102471 2.148144 11.956879 4.873165 45 H 4.091626 8.320693 10.051220 5.636786 7.076571 46 H 2.444199 5.663617 7.849849 5.658016 4.701781 47 H 5.835125 9.702606 11.605951 3.487271 8.848396 48 H 4.841719 7.568974 9.783976 3.491764 7.113582 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371765 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396941 5.990150 5.387963 22 C 3.912727 4.484229 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483939 6.970593 5.317217 3.576232 25 C 5.569167 3.463338 4.003407 6.467173 6.132841 26 C 6.151601 6.644083 8.278202 6.580351 4.721847 27 C 5.190710 5.701155 6.951218 5.363715 4.109381 28 C 7.339794 7.762498 9.368956 7.652165 5.968763 29 C 6.551824 6.969487 8.214745 6.629815 5.495022 30 C 7.515408 7.907685 9.344763 7.677374 6.295498 31 C 8.888671 9.227592 10.637523 8.981040 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741755 1.088957 2.866750 4.219558 3.051482 35 H 2.160799 4.173320 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897901 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863731 3.701961 6.235200 5.548602 43 H 4.950110 5.345786 7.143918 5.831277 3.498589 44 H 6.420019 4.446006 4.796294 7.181277 6.979340 45 H 6.339335 6.843906 8.563873 6.879218 4.850101 46 H 4.531407 5.076811 6.085984 4.612400 3.697331 47 H 8.283445 8.680545 10.363702 8.624435 6.868945 48 H 7.015917 7.390527 8.451719 6.966314 6.128704 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417146 4.103813 6.807887 4.130214 4.723702 22 C 6.633713 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865156 7.703645 1.467805 9.218402 9.079862 25 C 4.582541 4.099700 7.261283 5.181078 4.747029 26 C 9.092605 9.071440 2.508776 10.460331 10.444090 27 C 8.030589 7.448691 2.476563 9.331249 8.825806 28 C 10.275563 10.049378 3.777757 11.633849 11.432991 29 C 9.344926 8.606024 3.756578 10.625775 9.969508 30 C 10.392744 9.845531 4.267535 11.713215 11.222278 31 C 11.731305 11.053830 5.696823 13.035218 12.418190 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576212 5.447885 5.721538 34 H 2.914149 4.171972 4.665155 4.198053 5.169109 35 H 4.575886 3.812389 4.067587 5.600031 4.977796 36 H 3.399732 2.967747 5.339086 4.184389 3.826428 37 H 4.577054 4.602295 4.331060 5.543171 5.560888 38 H 3.984041 2.882580 4.847207 5.034264 4.194023 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320362 4.597803 7.070783 3.958582 5.097454 43 H 7.550588 8.273168 2.218366 8.902947 9.538851 44 H 5.463951 4.625816 7.983086 5.940671 5.159620 45 H 9.235522 9.481422 2.741140 10.607372 10.829534 46 H 7.247084 6.471927 2.660819 8.502539 7.838276 47 H 11.219618 11.088381 4.657047 12.587208 12.470979 48 H 9.670086 8.673517 4.626602 10.893238 10.000721 21 22 23 24 25 21 C 0.000000 22 C 6.829432 0.000000 23 C 4.713159 8.822863 0.000000 24 C 7.815458 2.537919 9.737219 0.000000 25 C 2.086972 7.640470 5.231009 7.968322 0.000000 26 C 8.917549 3.035367 11.051382 1.402877 9.143495 27 C 7.919626 3.766434 9.657659 1.403077 7.714471 28 C 9.954412 4.416508 12.138669 2.424502 9.966865 29 C 9.068076 4.950280 10.879325 2.424609 8.669200 30 C 10.025647 5.215753 12.064660 2.800011 9.754416 31 C 11.255646 6.621427 13.323849 4.229328 10.833242 32 H 4.794827 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763325 6.105228 4.577666 3.887588 34 H 2.649064 4.456844 5.153438 5.924505 4.131686 35 H 6.297633 4.863581 5.741086 4.854748 6.446499 36 H 5.964916 5.804038 4.338235 6.371786 6.410814 37 H 6.875216 4.702627 5.954684 5.379266 7.495092 38 H 3.676754 5.578001 5.087419 5.513402 3.139376 39 H 4.575438 7.201776 3.376996 7.304220 4.136879 40 H 4.611765 8.511837 2.163332 9.949846 5.906655 41 H 5.541810 9.383765 2.145451 9.744812 5.234350 42 H 1.080808 6.889374 4.799783 8.197957 3.146937 43 H 7.558631 1.081069 9.793959 2.946646 8.433479 44 H 3.131877 8.475290 5.779018 8.553485 1.081059 45 H 9.109969 2.745809 11.316195 2.163446 9.561154 46 H 7.254033 4.022264 8.733375 2.146481 6.938814 47 H 10.842992 5.084529 13.140597 3.409980 10.914726 48 H 9.361481 5.891435 11.013597 3.410165 8.730191 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812779 6.127529 8.077196 7.505799 8.383891 33 H 5.690320 4.832183 6.773170 6.067601 6.938389 34 H 6.973447 6.357882 8.186581 7.667407 8.495845 35 H 6.174795 4.652549 7.111889 5.832416 6.968714 36 H 7.656764 6.333048 8.709100 7.565832 8.673108 37 H 6.516031 5.584935 7.613689 6.829646 7.754286 38 H 6.856325 5.120972 7.694559 6.191344 7.408905 39 H 8.699060 6.870084 9.567972 7.933639 9.231419 40 H 11.135135 10.169967 12.358015 11.492370 12.525595 41 H 11.131713 9.360055 12.045604 10.422531 11.726639 42 H 9.235071 8.464893 10.355029 9.672248 10.556915 43 H 2.934251 4.309062 4.265955 5.311098 5.296440 44 H 9.730964 8.148893 10.445542 8.983891 10.106332 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250135 3.316146 0.000000 34 H 9.856613 2.587001 1.779317 0.000000 35 H 8.208817 3.061827 4.260695 4.715315 0.000000 36 H 9.947951 2.505960 4.735146 4.531408 1.776324 37 H 9.061610 2.488038 4.899694 4.856965 1.774671 38 H 8.570438 4.032745 2.550152 3.470676 3.470065 39 H 10.370782 4.283730 4.506146 4.628508 3.475040 40 H 13.874471 4.519463 6.127197 4.670323 6.485316 41 H 12.857264 5.782257 6.574380 6.174248 5.530607 42 H 11.835420 4.719744 3.649636 2.548351 6.702732 43 H 6.631406 5.175814 4.582210 5.222795 5.926081 44 H 11.089782 6.855888 4.776306 5.183149 7.044043 45 H 4.584501 6.847599 5.920727 7.007376 6.632514 46 H 4.601719 5.549501 4.321271 5.839590 3.811144 47 H 2.670963 8.961076 7.676645 9.038022 8.127298 48 H 2.672963 8.032907 6.545568 8.189639 6.060281 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088298 4.639655 2.414609 0.000000 40 H 5.007026 6.211945 6.009323 4.953640 0.000000 41 H 4.482188 6.253615 4.750751 2.505188 4.301126 42 H 6.199943 7.012996 4.499763 5.237890 4.202580 43 H 6.851014 5.680483 6.555427 8.257255 9.353652 44 H 7.085196 8.241495 3.659494 4.497562 6.696781 45 H 7.966007 6.713501 7.401197 9.220217 11.194674 46 H 5.503692 4.984947 4.189114 5.838890 9.392127 47 H 9.694872 8.521743 8.734326 10.631881 13.275111 48 H 7.813017 7.251707 6.267103 7.895845 11.816501 41 42 43 44 45 41 H 0.000000 42 H 6.004476 0.000000 43 H 10.426353 7.552418 0.000000 44 H 5.442952 4.163520 9.270924 0.000000 45 H 11.588509 9.305999 2.292167 10.230917 0.000000 46 H 8.328690 7.862760 4.770695 7.345241 4.296478 47 H 13.103765 11.198929 4.726710 11.402269 2.462743 48 H 10.348068 10.056285 6.330303 8.923039 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992970679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449486733 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3483 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 2810 2463. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000280 -0.000000755 -0.000000550 2 9 0.000000198 -0.000000210 0.000000282 3 9 -0.000000247 0.000000897 0.000000788 4 8 -0.000000157 0.000000380 0.000000202 5 7 0.000000270 0.000000019 0.000000747 6 7 -0.000000039 -0.000000191 -0.000000522 7 7 0.000000128 0.000000214 0.000001032 8 7 0.000000309 0.000000127 0.000001499 9 7 -0.000000143 -0.000000202 -0.000000973 10 6 -0.000000008 0.000000133 0.000000160 11 6 -0.000000068 -0.000000013 -0.000000282 12 6 0.000000215 -0.000000172 0.000000437 13 6 -0.000000077 0.000000332 0.000000322 14 6 -0.000000307 0.000000280 -0.000000547 15 6 0.000000017 -0.000000301 -0.000000402 16 6 0.000000014 0.000000157 0.000000370 17 6 -0.000000263 0.000000713 0.000000447 18 6 0.000000121 -0.000000497 -0.000000601 19 6 -0.000000038 0.000000338 0.000000521 20 6 -0.000000322 0.000000904 0.000000608 21 6 0.000000406 -0.000000176 0.000001183 22 6 0.000000257 -0.000000829 -0.000000651 23 6 -0.000000224 0.000000714 0.000000627 24 6 0.000000051 -0.000000437 -0.000000714 25 6 0.000000323 0.000000253 0.000001317 26 6 0.000000089 -0.000000737 -0.000000886 27 6 -0.000000117 -0.000000106 -0.000000556 28 6 0.000000093 -0.000000675 -0.000000936 29 6 -0.000000190 -0.000000032 -0.000000655 30 6 -0.000000036 -0.000000300 -0.000000876 31 6 -0.000000137 -0.000000266 -0.000000893 32 1 0.000000010 -0.000000171 -0.000000296 33 1 0.000000250 -0.000000301 0.000000336 34 1 0.000000328 -0.000000406 0.000000362 35 1 -0.000000393 0.000000432 -0.000000527 36 1 -0.000000386 0.000000479 -0.000000432 37 1 -0.000000341 0.000000175 -0.000000849 38 1 -0.000000081 0.000000394 0.000000469 39 1 -0.000000353 0.000000853 0.000000415 40 1 0.000000055 0.000000190 0.000000557 41 1 -0.000000459 0.000001200 0.000000688 42 1 0.000000478 -0.000000316 0.000001077 43 1 0.000000375 -0.000001102 -0.000000762 44 1 0.000000159 0.000000531 0.000001559 45 1 0.000000258 -0.000000990 -0.000001012 46 1 -0.000000188 0.000000125 -0.000000427 47 1 0.000000175 -0.000000890 -0.000001111 48 1 -0.000000282 0.000000236 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001559 RMS 0.000000540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000012 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 52 DE= 2.27D-11 DEPred=-1.86D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00154 0.00311 0.00365 0.00485 0.00540 Eigenvalues --- 0.00822 0.01008 0.01291 0.01377 0.01511 Eigenvalues --- 0.01815 0.01862 0.01880 0.02041 0.02060 Eigenvalues --- 0.02122 0.02128 0.02144 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02199 0.02204 0.02223 Eigenvalues --- 0.02242 0.02244 0.02254 0.02265 0.02299 Eigenvalues --- 0.02460 0.02480 0.02512 0.02825 0.03986 Eigenvalues --- 0.04689 0.04917 0.05082 0.05496 0.05646 Eigenvalues --- 0.05683 0.05701 0.05902 0.06549 0.06589 Eigenvalues --- 0.07499 0.07947 0.08323 0.09226 0.12401 Eigenvalues --- 0.14695 0.14998 0.15854 0.15918 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16035 0.16086 0.16156 0.16569 0.16926 Eigenvalues --- 0.17337 0.19400 0.20306 0.21872 0.22254 Eigenvalues --- 0.22650 0.22799 0.23402 0.23854 0.24053 Eigenvalues --- 0.24538 0.24637 0.24815 0.24976 0.25002 Eigenvalues --- 0.25153 0.25437 0.25870 0.26217 0.27449 Eigenvalues --- 0.27879 0.28874 0.29593 0.31482 0.31823 Eigenvalues --- 0.32857 0.33143 0.34233 0.34443 0.34467 Eigenvalues --- 0.34567 0.34629 0.34733 0.34886 0.35331 Eigenvalues --- 0.35351 0.35405 0.35415 0.35467 0.35531 Eigenvalues --- 0.35563 0.35897 0.35955 0.36038 0.36237 Eigenvalues --- 0.37037 0.41069 0.41591 0.42387 0.42769 Eigenvalues --- 0.42883 0.44692 0.45293 0.45383 0.45994 Eigenvalues --- 0.46480 0.46789 0.47044 0.47436 0.47617 Eigenvalues --- 0.48196 0.49326 0.49642 0.50284 0.52201 Eigenvalues --- 0.52784 0.53816 0.54945 0.56236 0.60604 Eigenvalues --- 0.64846 0.65174 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.82021286D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54176909D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 -0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.91059 0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 -0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 -0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 -0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84284 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01687 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01168 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12872 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95822 0.00000 0.00000 0.00001 0.00001 -2.95820 D90 0.18623 0.00000 0.00000 0.00001 0.00001 0.18624 D91 0.20053 0.00000 0.00000 0.00002 0.00002 0.20055 D92 -2.93820 0.00000 0.00000 0.00002 0.00002 -2.93819 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02616 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12314 -0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.617135D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666343 2.622485 2 9 0 -3.555397 -0.966405 1.769298 3 9 0 -6.962338 -0.892111 -1.447329 4 8 0 -0.771059 0.250102 -1.225938 5 7 0 -2.107287 1.983597 0.748220 6 7 0 1.548476 -1.080828 0.259657 7 7 0 -1.831398 2.689221 -0.369673 8 7 0 -3.692635 3.487777 0.625268 9 7 0 8.589017 0.983232 -1.724630 10 6 0 -1.492579 -0.226754 -0.115883 11 6 0 -0.878226 -1.597557 0.293014 12 6 0 -1.353532 0.788754 1.046291 13 6 0 -2.971504 -0.419544 -0.464816 14 6 0 -0.803507 -2.546904 -0.904044 15 6 0 0.481441 -1.427268 0.908641 16 6 0 -3.932298 -0.775420 0.481628 17 6 0 -3.422678 -0.232983 -1.772409 18 6 0 2.645159 -0.978011 1.082927 19 6 0 -5.275447 -0.939931 0.183830 20 6 0 -4.760322 -0.388435 -2.123519 21 6 0 -3.225106 2.461883 1.316271 22 6 0 2.398285 -1.257583 2.404488 23 6 0 -5.667545 -0.739282 -1.133402 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810312 3.580030 -0.396372 26 6 0 5.129168 -0.655875 1.223944 27 6 0 3.962947 -0.088719 -0.816009 28 6 0 6.328591 -0.255237 0.657050 29 6 0 5.157633 0.313143 -1.393417 30 6 0 6.348405 0.233661 -0.657670 31 6 0 7.583534 0.646737 -1.246545 32 1 0 -1.543337 -2.020636 1.053524 33 1 0 -0.298603 1.051323 1.156141 34 1 0 -1.723738 0.385134 1.987496 35 1 0 -0.125569 -2.143524 -1.657493 36 1 0 -1.792202 -2.676842 -1.352156 37 1 0 -0.433343 -3.525590 -0.587622 38 1 0 -0.968633 1.203501 -1.299704 39 1 0 -2.689897 0.035165 -2.525502 40 1 0 -5.988764 -1.212164 0.953033 41 1 0 -5.102125 -0.241731 -3.142308 42 1 0 -3.647406 2.040626 2.217576 43 1 0 3.080205 -1.234542 3.243037 44 1 0 -2.879190 4.322341 -1.179263 45 1 0 5.130935 -1.048432 2.236099 46 1 0 3.033758 -0.031010 -1.373115 47 1 0 7.253817 -0.322663 1.220354 48 1 0 5.177840 0.690832 -2.410773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559713 4.266599 6.299651 0.000000 5 N 4.998820 3.441240 6.054887 2.947509 0.000000 6 N 2.562494 5.323686 8.682360 3.059184 4.795206 7 N 5.880289 4.572851 6.349317 2.794067 1.350446 8 N 7.090418 4.600801 5.845514 4.737627 2.188837 9 N 9.348664 12.786533 15.666476 9.401978 11.023912 10 C 3.819915 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595660 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149414 6.400368 2.815655 4.995524 15 C 1.750866 4.153214 7.826036 2.989774 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318722 17 C 6.226161 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238441 9.935471 4.302286 5.609714 19 C 6.538955 2.339440 2.347033 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138551 4.572966 21 C 5.876638 3.473828 5.731812 4.168591 1.341998 22 C 1.713969 5.994546 10.128738 5.049539 5.792119 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602624 11.069882 5.075485 6.561579 25 C 7.021416 5.090712 6.192243 3.991886 2.086369 26 C 4.708572 8.707210 12.385315 6.452549 7.717474 27 C 4.964608 7.998728 10.972961 4.763785 6.602200 28 C 6.082429 9.971765 13.471557 7.362475 8.728386 29 C 6.284086 9.357184 12.179870 5.931391 7.756035 30 C 6.762600 10.267212 13.381585 7.142126 8.748573 31 C 8.187966 11.652181 14.628424 8.364028 9.983901 32 H 2.799622 2.381622 6.073994 3.308868 4.055260 33 H 3.260595 3.879935 7.413525 2.557238 2.075300 34 H 3.274414 2.286754 6.393145 3.354398 2.058640 35 H 4.394227 4.989211 6.953533 2.516414 5.171826 36 H 4.824112 3.972144 5.470341 3.102526 5.121577 37 H 3.893253 4.674583 7.092397 3.844132 5.910813 38 H 5.154297 4.562742 6.351211 0.976446 2.469631 39 H 6.420029 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599296 4.761566 5.390487 42 H 5.764210 3.041653 5.746412 4.830853 2.129372 43 H 2.451574 6.802575 11.089160 6.083431 6.594740 44 H 7.967114 6.092791 6.628308 4.585796 3.127419 45 H 4.443003 8.699253 12.642758 6.964583 7.987417 46 H 4.885010 7.359802 10.033392 3.818025 5.915154 47 H 6.789381 10.842272 14.475492 8.408985 9.652565 48 H 7.107213 9.822874 12.280793 6.081733 8.045095 6 7 8 9 10 6 N 0.000000 7 N 5.102242 0.000000 8 N 6.962404 2.256502 0.000000 9 N 7.600458 10.645720 12.752794 0.000000 10 C 3.180957 2.946543 4.380330 10.280599 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540590 2.417661 3.596303 10.323280 1.549594 13 C 4.625190 3.312599 4.120130 11.713264 1.531712 14 C 3.005894 5.362753 6.863180 10.067508 2.545410 15 C 1.296058 4.891706 6.454524 8.858748 2.527377 16 C 5.493763 4.140317 4.272344 12.835255 2.571047 17 C 5.436958 3.610971 4.434612 12.073205 2.543502 18 C 1.375158 5.966423 7.766618 6.859905 4.372918 19 C 6.825799 5.033744 4.722791 14.126717 3.861158 20 C 6.779371 4.596360 4.870401 13.425551 3.838605 21 C 6.037742 2.199207 1.322319 12.288490 3.504495 22 C 2.313810 6.415875 7.923596 7.771488 4.749073 23 C 7.357189 5.201340 4.986103 14.372410 4.327629 24 C 2.446966 6.678412 8.638370 5.392420 5.468736 25 C 6.415061 1.323830 1.353053 11.766577 4.038156 26 C 3.732531 7.885351 9.764859 4.832320 6.769550 27 C 2.823297 6.441320 8.571846 4.834790 5.501999 28 C 4.867137 8.735527 10.697483 3.509378 7.859322 29 C 4.207353 7.452540 9.616685 3.511854 6.793298 30 C 5.060503 8.545285 10.632859 2.592412 7.873154 31 C 6.455622 9.673758 11.778251 1.163095 9.187884 32 H 3.327578 4.928612 5.928364 10.927304 2.141985 33 H 2.959976 2.712983 4.211601 9.343087 2.162661 34 H 3.980183 3.297977 3.919007 10.976817 2.202735 35 H 2.758118 5.284293 7.046028 9.258786 2.814122 36 H 4.037986 5.455405 6.747176 11.013836 2.760630 37 H 3.259195 6.373848 7.828244 10.150135 3.496690 38 H 3.739734 1.953633 4.042724 9.569627 1.929140 39 H 5.192914 3.525426 4.780520 11.346987 2.703412 40 H 7.570205 5.852695 5.241095 14.983368 4.725388 41 H 7.517177 5.193807 5.485483 13.818745 4.710446 42 H 6.369782 3.226828 2.152147 12.899191 3.902477 43 H 3.357138 7.250616 8.661661 7.742302 5.762667 44 H 7.132247 2.102471 2.148144 11.956874 4.873165 45 H 4.091624 8.320708 10.051237 5.636787 7.076575 46 H 2.444202 5.663594 7.849826 5.658016 4.701774 47 H 5.835124 9.702616 11.605964 3.487271 8.848399 48 H 4.841721 7.568954 9.783955 3.491764 7.113577 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371765 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396941 5.990149 5.387963 22 C 3.912727 4.484230 6.145718 4.781234 2.437344 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920590 5.483939 6.970592 5.317217 3.576232 25 C 5.569166 3.463338 4.003406 6.467173 6.132841 26 C 6.151600 6.644088 8.278203 6.580346 4.721846 27 C 5.190711 5.701146 6.951215 5.363721 4.109382 28 C 7.339793 7.762502 9.368957 7.652162 5.968763 29 C 6.551825 6.969479 8.214742 6.629822 5.495022 30 C 7.515408 7.907683 9.344762 7.677375 6.295498 31 C 8.888672 9.227590 10.637523 8.981042 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741755 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173320 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960713 2.863730 3.701960 6.235199 5.548602 43 H 4.950111 5.345787 7.143919 5.831277 3.498589 44 H 6.420019 4.446005 4.796293 7.181277 6.979340 45 H 6.339332 6.843917 8.563875 6.879209 4.850099 46 H 4.531410 5.076796 6.085979 4.612413 3.697333 47 H 8.283443 8.680553 10.363705 8.624429 6.868944 48 H 7.015919 7.390514 8.451716 6.966325 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417145 4.103813 6.807888 4.130213 4.723701 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865156 7.703645 1.467805 9.218402 9.079861 25 C 4.582541 4.099700 7.261283 5.181078 4.747029 26 C 9.092607 9.071441 2.508776 10.460332 10.444091 27 C 8.030586 7.448689 2.476563 9.331247 8.825805 28 C 10.275564 10.049380 3.777756 11.633849 11.432992 29 C 9.344924 8.606022 3.756578 10.625773 9.969507 30 C 10.392743 9.845531 4.267535 11.713214 11.222279 31 C 11.731305 11.053830 5.696823 13.035217 12.418190 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576212 5.447885 5.721538 34 H 2.914149 4.171972 4.665155 4.198053 5.169110 35 H 4.575886 3.812388 4.067586 5.600031 4.977796 36 H 3.399733 2.967746 5.339086 4.184389 3.826427 37 H 4.577054 4.602294 4.331059 5.543171 5.560888 38 H 3.984041 2.882581 4.847208 5.034264 4.194023 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320361 4.597802 7.070783 3.958581 5.097453 43 H 7.550588 8.273168 2.218366 8.902947 9.538851 44 H 5.463951 4.625816 7.983086 5.940671 5.159620 45 H 9.235524 9.481424 2.741139 10.607373 10.829535 46 H 7.247079 6.471924 2.660819 8.502535 7.838274 47 H 11.219620 11.088382 4.657047 12.587210 12.470980 48 H 9.670083 8.673515 4.626602 10.893235 10.000720 21 22 23 24 25 21 C 0.000000 22 C 6.829434 0.000000 23 C 4.713159 8.822863 0.000000 24 C 7.815458 2.537918 9.737218 0.000000 25 C 2.086972 7.640471 5.231009 7.968322 0.000000 26 C 8.917557 3.035368 11.051382 1.402877 9.143504 27 C 7.919614 3.766432 9.657658 1.403077 7.714458 28 C 9.954419 4.416508 12.138670 2.424502 9.966872 29 C 9.068065 4.950279 10.879323 2.424609 8.669187 30 C 10.025644 5.215752 12.064660 2.800011 9.754413 31 C 11.255642 6.621426 13.323849 4.229327 10.833238 32 H 4.794827 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763326 6.105228 4.577666 3.887587 34 H 2.649064 4.456846 5.153439 5.924504 4.131686 35 H 6.297632 4.863581 5.741086 4.854748 6.446498 36 H 5.964915 5.804038 4.338234 6.371786 6.410813 37 H 6.875215 4.702626 5.954684 5.379267 7.495092 38 H 3.676754 5.578003 5.087420 5.513401 3.139376 39 H 4.575438 7.201777 3.376996 7.304220 4.136879 40 H 4.611764 8.511837 2.163332 9.949845 5.906654 41 H 5.541810 9.383765 2.145451 9.744812 5.234351 42 H 1.080808 6.889376 4.799782 8.197956 3.146937 43 H 7.558633 1.081069 9.793959 2.946645 8.433480 44 H 3.131877 8.475292 5.779019 8.553485 1.081059 45 H 9.109984 2.745811 11.316196 2.163445 9.561170 46 H 7.254012 4.022262 8.733372 2.146481 6.938790 47 H 10.843003 5.084529 13.140599 3.409980 10.914738 48 H 9.361462 5.891433 11.013596 3.410165 8.730169 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812778 6.127530 8.077195 7.505800 8.383892 33 H 5.690327 4.832172 6.773175 6.067591 6.938386 34 H 6.973452 6.357874 8.186585 7.667399 8.495842 35 H 6.174791 4.652556 7.111886 5.832423 6.968716 36 H 7.656759 6.333054 8.709097 7.565838 8.673110 37 H 6.516024 5.584945 7.613683 6.829655 7.754288 38 H 6.856330 5.120964 7.694563 6.191337 7.408904 39 H 8.699061 6.870083 9.567973 7.933638 9.231419 40 H 11.135136 10.169964 12.358015 11.492368 12.525594 41 H 11.131713 9.360054 12.045605 10.422530 11.726640 42 H 9.235078 8.464882 10.355035 9.672237 10.556913 43 H 2.934252 4.309060 4.265955 5.311095 5.296438 44 H 9.730973 8.148880 10.445550 8.983877 10.106329 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250132 3.316146 0.000000 34 H 9.856610 2.587002 1.779317 0.000000 35 H 8.208819 3.061827 4.260695 4.715315 0.000000 36 H 9.947953 2.505960 4.735146 4.531408 1.776324 37 H 9.061612 2.488038 4.899694 4.856965 1.774671 38 H 8.570436 4.032745 2.550152 3.470676 3.470064 39 H 10.370783 4.283730 4.506146 4.628508 3.475039 40 H 13.874470 4.519463 6.127197 4.670323 6.485316 41 H 12.857264 5.782256 6.574380 6.174249 5.530606 42 H 11.835416 4.719743 3.649636 2.548351 6.702732 43 H 6.631404 5.175815 4.582211 5.222796 5.926081 44 H 11.089778 6.855888 4.776306 5.183149 7.044042 45 H 4.584501 6.847596 5.920741 7.007386 6.632505 46 H 4.601719 5.549503 4.321251 5.839576 3.811159 47 H 2.670963 8.961075 7.676654 9.038029 8.127292 48 H 2.672963 8.032909 6.545553 8.189627 6.060293 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088297 4.639654 2.414609 0.000000 40 H 5.007026 6.211945 6.009323 4.953640 0.000000 41 H 4.482187 6.253614 4.750752 2.505188 4.301126 42 H 6.199942 7.012996 4.499763 5.237890 4.202579 43 H 6.851013 5.680482 6.555428 8.257256 9.353653 44 H 7.085196 8.241494 3.659493 4.497563 6.696781 45 H 7.965998 6.713486 7.401205 9.220219 11.194676 46 H 5.503704 4.984965 4.189099 5.838887 9.392124 47 H 9.694866 8.521734 8.734332 10.631882 13.275112 48 H 7.813027 7.251722 6.267092 7.895844 11.816498 41 42 43 44 45 41 H 0.000000 42 H 6.004475 0.000000 43 H 10.426353 7.552420 0.000000 44 H 5.442953 4.163520 9.270926 0.000000 45 H 11.588509 9.306014 2.292172 10.230934 0.000000 46 H 8.328688 7.862741 4.770692 7.345216 4.296477 47 H 13.103766 11.198940 4.726711 11.402283 2.462743 48 H 10.348068 10.056268 6.330300 8.923016 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993560354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450076324 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3127 590. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000287 -0.000000747 -0.000000619 2 9 0.000000200 -0.000000216 0.000000277 3 9 -0.000000230 0.000000900 0.000000794 4 8 -0.000000171 0.000000439 0.000000195 5 7 0.000000424 0.000000089 0.000000457 6 7 0.000000061 -0.000000141 -0.000000517 7 7 -0.000000083 0.000000180 0.000001275 8 7 0.000000119 0.000000367 0.000001445 9 7 -0.000000030 -0.000000164 -0.000001029 10 6 0.000000021 0.000000156 0.000000186 11 6 -0.000000059 0.000000022 -0.000000268 12 6 0.000000197 -0.000000079 0.000000483 13 6 -0.000000067 0.000000318 0.000000305 14 6 -0.000000303 0.000000247 -0.000000548 15 6 -0.000000143 -0.000000383 -0.000000299 16 6 -0.000000013 0.000000145 0.000000399 17 6 -0.000000279 0.000000721 0.000000422 18 6 0.000000290 -0.000000482 -0.000000495 19 6 -0.000000036 0.000000338 0.000000512 20 6 -0.000000340 0.000000898 0.000000622 21 6 0.000000560 -0.000000395 0.000001267 22 6 0.000000252 -0.000000810 -0.000000783 23 6 -0.000000224 0.000000717 0.000000603 24 6 -0.000000035 -0.000000423 -0.000000810 25 6 0.000000570 0.000000131 0.000001203 26 6 -0.000000018 -0.000000730 -0.000000914 27 6 -0.000000044 -0.000000135 -0.000000476 28 6 0.000000127 -0.000000656 -0.000000922 29 6 -0.000000251 -0.000000076 -0.000000620 30 6 -0.000000009 -0.000000267 -0.000000968 31 6 -0.000000329 -0.000000335 -0.000000786 32 1 0.000000017 -0.000000164 -0.000000303 33 1 0.000000210 -0.000000334 0.000000336 34 1 0.000000331 -0.000000420 0.000000357 35 1 -0.000000386 0.000000439 -0.000000538 36 1 -0.000000390 0.000000480 -0.000000435 37 1 -0.000000342 0.000000175 -0.000000849 38 1 -0.000000074 0.000000349 0.000000469 39 1 -0.000000352 0.000000856 0.000000422 40 1 0.000000056 0.000000188 0.000000557 41 1 -0.000000454 0.000001202 0.000000696 42 1 0.000000415 -0.000000332 0.000001150 43 1 0.000000358 -0.000001104 -0.000000780 44 1 0.000000124 0.000000556 0.000001570 45 1 0.000000273 -0.000000960 -0.000000988 46 1 -0.000000143 0.000000101 -0.000000427 47 1 0.000000179 -0.000000862 -0.000001097 48 1 -0.000000267 0.000000201 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001570 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000049 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 53 Trust test= 0.00D+00 RLast= 3.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00125 0.00330 0.00368 0.00506 0.00539 Eigenvalues --- 0.00830 0.01008 0.01309 0.01377 0.01511 Eigenvalues --- 0.01815 0.01863 0.01879 0.02042 0.02060 Eigenvalues --- 0.02122 0.02128 0.02144 0.02162 0.02170 Eigenvalues --- 0.02175 0.02196 0.02199 0.02204 0.02223 Eigenvalues --- 0.02242 0.02244 0.02254 0.02265 0.02298 Eigenvalues --- 0.02460 0.02484 0.02512 0.02826 0.03986 Eigenvalues --- 0.04691 0.04917 0.05086 0.05492 0.05646 Eigenvalues --- 0.05683 0.05701 0.05907 0.06554 0.06603 Eigenvalues --- 0.07496 0.07953 0.08330 0.09227 0.12407 Eigenvalues --- 0.14692 0.14983 0.15860 0.15930 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16034 0.16086 0.16162 0.16582 0.16926 Eigenvalues --- 0.17322 0.19388 0.20325 0.21888 0.22271 Eigenvalues --- 0.22667 0.22826 0.23412 0.23835 0.24069 Eigenvalues --- 0.24531 0.24629 0.24813 0.24982 0.25004 Eigenvalues --- 0.25146 0.25438 0.25871 0.26224 0.27473 Eigenvalues --- 0.27887 0.28872 0.29592 0.31507 0.31844 Eigenvalues --- 0.32855 0.33163 0.34234 0.34443 0.34467 Eigenvalues --- 0.34563 0.34626 0.34737 0.34885 0.35331 Eigenvalues --- 0.35351 0.35402 0.35409 0.35466 0.35530 Eigenvalues --- 0.35562 0.35899 0.35965 0.36058 0.36242 Eigenvalues --- 0.37036 0.41072 0.41595 0.42380 0.42776 Eigenvalues --- 0.42894 0.44724 0.45299 0.45391 0.45994 Eigenvalues --- 0.46481 0.46809 0.47034 0.47437 0.47625 Eigenvalues --- 0.48218 0.49346 0.49632 0.50332 0.52344 Eigenvalues --- 0.52796 0.53866 0.54963 0.56246 0.60628 Eigenvalues --- 0.64787 0.65247 1.26470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-3.02194329D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.24703101D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94198 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 -0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 -0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17762 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07269 A47 2.20881 0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 -0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11032 A59 2.25076 -0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 -0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 0.00001 0.00001 3.12488 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 -0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83689 D41 -2.94568 0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 0.00000 0.00000 -0.00000 -0.00000 1.21288 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98009 D52 -0.94240 0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19175 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92455 -0.00000 0.00000 -0.00000 -0.00000 0.92455 D67 -0.14732 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01169 0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12959 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 -0.00001 -0.00001 -3.12477 D87 3.12872 0.00000 0.00000 0.00001 0.00001 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95820 -0.00000 0.00000 -0.00009 -0.00009 -2.95829 D90 0.18624 -0.00000 0.00000 -0.00009 -0.00009 0.18616 D91 0.20055 -0.00000 0.00000 -0.00010 -0.00010 0.20046 D92 -2.93819 -0.00000 0.00000 -0.00010 -0.00010 -2.93828 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12973 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13129 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00001 0.00001 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13298 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.479788D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748106 -1.666357 2.622474 2 9 0 -3.555399 -0.966430 1.769287 3 9 0 -6.962337 -0.892095 -1.447342 4 8 0 -0.771057 0.250117 -1.225930 5 7 0 -2.107289 1.983590 0.748244 6 7 0 1.548477 -1.080828 0.259652 7 7 0 -1.831401 2.689225 -0.369642 8 7 0 -3.692636 3.487774 0.625308 9 7 0 8.589020 0.983209 -1.724645 10 6 0 -1.492579 -0.226752 -0.115882 11 6 0 -0.878225 -1.597557 0.293002 12 6 0 -1.353535 0.788744 1.046304 13 6 0 -2.971504 -0.419539 -0.464819 14 6 0 -0.803504 -2.546894 -0.904064 15 6 0 0.481441 -1.427274 0.908632 16 6 0 -3.932299 -0.775428 0.481619 17 6 0 -3.422677 -0.232960 -1.772410 18 6 0 2.645159 -0.978011 1.082924 19 6 0 -5.275447 -0.939936 0.183817 20 6 0 -4.760320 -0.388408 -2.123524 21 6 0 -3.225108 2.461872 1.316300 22 6 0 2.398282 -1.257592 2.404483 23 6 0 -5.667544 -0.739270 -1.133412 24 6 0 3.930254 -0.573914 0.500097 25 6 0 -2.810314 3.580036 -0.396331 26 6 0 5.129154 -0.655775 1.223977 27 6 0 3.962963 -0.088819 -0.816048 28 6 0 6.328577 -0.255143 0.657080 29 6 0 5.157649 0.313035 -1.393459 30 6 0 6.348407 0.233651 -0.657678 31 6 0 7.583536 0.646720 -1.246557 32 1 0 -1.543336 -2.020644 1.053508 33 1 0 -0.298607 1.051312 1.156159 34 1 0 -1.723744 0.385113 1.987502 35 1 0 -0.125566 -2.143507 -1.657509 36 1 0 -1.792199 -2.676828 -1.352179 37 1 0 -0.433341 -3.525583 -0.587650 38 1 0 -0.968633 1.203516 -1.299687 39 1 0 -2.689895 0.035197 -2.525499 40 1 0 -5.988765 -1.212180 0.953015 41 1 0 -5.102123 -0.241691 -3.142311 42 1 0 -3.647408 2.040607 2.217602 43 1 0 3.080200 -1.234561 3.243033 44 1 0 -2.879191 4.322355 -1.179216 45 1 0 5.130911 -1.048244 2.236166 46 1 0 3.033786 -0.031184 -1.373180 47 1 0 7.253791 -0.322491 1.220413 48 1 0 5.177868 0.690644 -2.410845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442745 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559709 4.266599 6.299652 0.000000 5 N 4.998814 3.441245 6.054886 2.947509 0.000000 6 N 2.562493 5.323686 8.682362 3.059184 4.795207 7 N 5.880282 4.572854 6.349314 2.794066 1.350446 8 N 7.090411 4.600810 5.845517 4.737629 2.188837 9 N 9.348667 12.786538 15.666472 9.401978 11.023927 10 C 3.819912 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121698 6.367330 2.394272 3.813457 12 C 3.595655 2.907154 6.364130 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149409 6.400370 2.815656 4.995524 15 C 1.750865 4.153213 7.826037 2.989773 4.285002 16 C 5.223333 1.355221 3.593832 3.736431 3.318724 17 C 6.226160 3.619283 3.615152 2.750107 3.605140 18 C 2.538276 6.238441 9.935472 4.302283 5.609711 19 C 6.538955 2.339440 2.347033 4.867560 4.347736 20 C 7.382439 4.115813 2.357923 4.138551 4.572964 21 C 5.876631 3.473837 5.731814 4.168592 1.341998 22 C 1.713969 5.994545 10.128738 5.049534 5.792112 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602626 11.069882 5.075483 6.561580 25 C 7.021409 5.090717 6.192243 3.991887 2.086369 26 C 4.708572 8.707200 12.385311 6.452532 7.717427 27 C 4.964611 7.998745 10.972965 4.763804 6.602261 28 C 6.082430 9.971756 13.471552 7.362461 8.728349 29 C 6.284090 9.357200 12.179873 5.931406 7.756093 30 C 6.762603 10.267216 13.381584 7.142125 8.748583 31 C 8.187969 11.652186 14.628421 8.364027 9.983915 32 H 2.799622 2.381618 6.073997 3.308868 4.055258 33 H 3.260585 3.879936 7.413524 2.557239 2.075300 34 H 3.274410 2.286755 6.393143 3.354398 2.058640 35 H 4.394227 4.989208 6.953535 2.516417 5.171828 36 H 4.824114 3.972139 5.470343 3.102527 5.121577 37 H 3.893256 4.674576 7.092398 3.844134 5.910813 38 H 5.154292 4.562743 6.351210 0.976446 2.469630 39 H 6.420029 4.494167 4.502894 2.327446 3.853966 40 H 6.955487 2.578364 2.609983 5.840426 5.031970 41 H 8.335922 5.200134 2.599297 4.761567 5.390484 42 H 5.764204 3.041664 5.746417 4.830855 2.129373 43 H 2.451572 6.802573 11.089159 6.083427 6.594734 44 H 7.967107 6.092796 6.628307 4.585797 3.127419 45 H 4.443003 8.699233 12.642755 6.964559 7.987332 46 H 4.885015 7.359833 10.033401 3.818068 5.915268 47 H 6.789380 10.842256 14.475485 8.408963 9.652501 48 H 7.107218 9.822899 12.280797 6.081760 8.045189 6 7 8 9 10 6 N 0.000000 7 N 5.102243 0.000000 8 N 6.962406 2.256502 0.000000 9 N 7.600456 10.645736 12.752811 0.000000 10 C 3.180958 2.946543 4.380332 10.280601 0.000000 11 C 2.481331 4.441187 5.821677 10.017983 1.556831 12 C 3.540592 2.417661 3.596303 10.323292 1.549594 13 C 4.625191 3.312598 4.120134 11.713265 1.531712 14 C 3.005894 5.362753 6.863183 10.067497 2.545411 15 C 1.296058 4.891705 6.454524 8.858748 2.527377 16 C 5.493764 4.140318 4.272350 12.835257 2.571047 17 C 5.436959 3.610967 4.434613 12.073202 2.543502 18 C 1.375158 5.966419 7.766614 6.859906 4.372917 19 C 6.825800 5.033744 4.722797 14.126718 3.861158 20 C 6.779372 4.596356 4.870402 13.425547 3.838605 21 C 6.037743 2.199206 1.322319 12.288507 3.504497 22 C 2.313809 6.415867 7.923587 7.771494 4.749070 23 C 7.357190 5.201337 4.986106 14.372408 4.327629 24 C 2.446965 6.678412 8.638370 5.392421 5.468736 25 C 6.415062 1.323830 1.353053 11.766594 4.038156 26 C 3.732538 7.885301 9.764803 4.832320 6.769537 27 C 2.823288 6.441386 8.571915 4.834790 5.502018 28 C 4.867141 8.735486 10.697437 3.509378 7.859311 29 C 4.207345 7.452603 9.616753 3.511855 6.793313 30 C 5.060502 8.545295 10.632870 2.592412 7.873156 31 C 6.455620 9.673771 11.778265 1.163095 9.187886 32 H 3.327577 4.928611 5.928365 10.927301 2.141985 33 H 2.959977 2.712985 4.211601 9.343103 2.162661 34 H 3.980186 3.297977 3.919007 10.976833 2.202735 35 H 2.758117 5.284295 7.046032 9.258772 2.814124 36 H 4.037986 5.455405 6.747180 11.013823 2.760630 37 H 3.259195 6.373848 7.828247 10.150122 3.496690 38 H 3.739734 1.953633 4.042726 9.569632 1.929140 39 H 5.192916 3.525421 4.780518 11.346982 2.703412 40 H 7.570206 5.852696 5.241103 14.983370 4.725388 41 H 7.517179 5.193802 5.485482 13.818738 4.710446 42 H 6.369783 3.226828 2.152147 12.899208 3.902480 43 H 3.357138 7.250610 8.661654 7.742314 5.762665 44 H 7.132248 2.102471 2.148145 11.956890 4.873165 45 H 4.091638 8.320619 10.051134 5.636785 7.076553 46 H 2.444184 5.663722 7.849953 5.658016 4.701811 47 H 5.835130 9.702547 11.605883 3.487271 8.848381 48 H 4.841709 7.569061 9.784069 3.491764 7.113602 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529638 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850289 2.488071 0.000000 16 C 3.168412 3.068473 1.394822 3.853254 4.482002 17 C 3.549970 3.642853 1.395766 3.601164 4.884312 18 C 3.663612 4.371764 5.852718 4.278177 2.216730 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729936 4.799966 2.439699 4.669318 6.144043 21 C 4.799371 2.524884 3.396944 5.990152 5.387963 22 C 3.912726 4.484225 6.145716 4.781236 2.437343 23 C 5.070393 5.069187 2.796047 5.194130 6.515620 24 C 4.920590 5.483941 6.970592 5.317216 3.576232 25 C 5.569166 3.463338 4.003408 6.467175 6.132840 26 C 6.151607 6.644054 8.278194 6.580374 4.721852 27 C 5.190702 5.701195 6.951228 5.363683 4.109377 28 C 7.339798 7.762477 9.368948 7.652182 5.968767 29 C 6.551816 6.969523 8.214753 6.629785 5.495018 30 C 7.515406 7.907692 9.344763 7.677368 6.295498 31 C 8.888669 9.227601 10.637523 8.981031 7.706234 32 H 1.095328 2.815802 2.628406 2.157864 2.114899 33 H 2.845611 1.092649 3.454757 4.176904 2.610197 34 H 2.741754 1.088957 2.866749 4.219557 3.051483 35 H 2.160799 4.173321 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223483 2.413268 2.709761 3.774833 3.728330 39 H 3.727195 3.887347 2.128965 3.585348 4.897902 40 H 5.167373 5.049530 3.426718 5.667198 6.473932 41 H 5.610798 5.714735 3.426387 5.366734 6.999423 42 H 4.960715 2.863730 3.701965 6.235202 5.548603 43 H 4.950110 5.345783 7.143917 5.831277 3.498588 44 H 6.420019 4.446006 4.796295 7.181279 6.979339 45 H 6.339349 6.843854 8.563861 6.879264 4.850112 46 H 4.531392 5.076885 6.086004 4.612338 3.697323 47 H 8.283452 8.680508 10.363690 8.624464 6.868950 48 H 7.015905 7.390583 8.451733 6.966266 6.128697 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417151 4.103814 6.807885 4.130218 4.723702 22 C 6.633712 7.237394 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703644 1.467805 9.218402 9.079861 25 C 4.582544 4.099698 7.261279 5.181081 4.747027 26 C 9.092598 9.071434 2.508777 10.460325 10.444086 27 C 8.030600 7.448697 2.476563 9.331257 8.825809 28 C 10.275557 10.049372 3.777757 11.633843 11.432986 29 C 9.344936 8.606027 3.756578 10.625781 9.969510 30 C 10.392745 9.845529 4.267536 11.713215 11.222276 31 C 11.731307 11.053827 5.696824 13.035218 12.418186 32 H 2.754045 3.835824 4.316416 3.981576 4.806944 33 H 4.122584 4.470535 3.576209 5.447885 5.721538 34 H 2.914148 4.171970 4.665156 4.198051 5.169107 35 H 4.575885 3.812392 4.067588 5.600031 4.977800 36 H 3.399730 2.967750 5.339087 4.184387 3.826432 37 H 4.577051 4.602298 4.331063 5.543169 5.560892 38 H 3.984042 2.882579 4.847205 5.034264 4.194022 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638076 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320369 4.597805 7.070781 3.958589 5.097456 43 H 7.550587 8.273167 2.218367 8.902946 9.538850 44 H 5.463954 4.625814 7.983082 5.940674 5.159617 45 H 9.235509 9.481415 2.741142 10.607363 10.829530 46 H 7.247104 6.471940 2.660819 8.502554 7.838285 47 H 11.219607 11.088371 4.657048 12.587199 12.470971 48 H 9.670101 8.673524 4.626602 10.893248 10.000724 21 22 23 24 25 21 C 0.000000 22 C 6.829426 0.000000 23 C 4.713162 8.822863 0.000000 24 C 7.815458 2.537920 9.737219 0.000000 25 C 2.086972 7.640463 5.231009 7.968321 0.000000 26 C 8.917507 3.035364 11.051377 1.402877 9.143448 27 C 7.919677 3.766440 9.657664 1.403077 7.714527 28 C 9.954378 4.416508 12.138664 2.424503 9.966825 29 C 9.068126 4.950286 10.879328 2.424610 8.669255 30 C 10.025654 5.215757 12.064658 2.800012 9.754423 31 C 11.255656 6.621432 13.323847 4.229328 10.833252 32 H 4.794827 4.236005 4.840829 5.688540 5.922405 33 H 3.252650 3.763317 6.105227 4.577668 3.887588 34 H 2.649063 4.456843 5.153436 5.924508 4.131686 35 H 6.297636 4.863582 5.741088 4.854746 6.446502 36 H 5.964918 5.804039 4.338236 6.371785 6.410815 37 H 6.875217 4.702631 5.954685 5.379267 7.495093 38 H 3.676755 5.577997 5.087419 5.513400 3.139376 39 H 4.575437 7.201775 3.376996 7.304219 4.136875 40 H 4.611770 8.511837 2.163332 9.949847 5.906658 41 H 5.541809 9.383765 2.145451 9.744811 5.234347 42 H 1.080808 6.889369 4.799787 8.197957 3.146937 43 H 7.558626 1.081069 9.793958 2.946650 8.433474 44 H 3.131877 8.475282 5.779018 8.553483 1.081059 45 H 9.109891 2.745800 11.316190 2.163447 9.561070 46 H 7.254128 4.022272 8.733385 2.146480 6.938922 47 H 10.842932 5.084526 13.140590 3.409980 10.914659 48 H 9.361563 5.891443 11.013603 3.410165 8.730286 26 27 28 29 30 26 C 0.000000 27 C 2.417259 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791125 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402820 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812786 6.127521 8.077201 7.505792 8.383890 33 H 5.690284 4.832233 6.773144 6.067646 6.938398 34 H 6.973423 6.357919 8.186564 7.667442 8.495855 35 H 6.174818 4.652512 7.111906 5.832382 6.968706 36 H 7.656785 6.333018 8.709115 7.565803 8.673101 37 H 6.516068 5.584891 7.613716 6.829604 7.754280 38 H 6.856300 5.121004 7.694538 6.191372 7.408907 39 H 8.699054 6.870089 9.567965 7.933640 9.231416 40 H 11.135129 10.169975 12.358010 11.492378 12.525596 41 H 11.131709 9.360056 12.045599 10.422529 11.726635 42 H 9.235031 8.464941 10.354998 9.672295 10.556924 43 H 2.934244 4.309076 4.265954 5.311112 5.296449 44 H 9.730914 8.148951 10.445499 8.983949 10.106338 45 H 1.085615 3.405966 2.134696 3.876593 3.391148 46 H 3.394982 1.084937 3.876566 2.151672 3.401293 47 H 2.150622 3.877025 1.085311 3.410283 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782890 0.000000 33 H 8.250147 3.316142 0.000000 34 H 9.856624 2.586999 1.779317 0.000000 35 H 8.208806 3.061827 4.260697 4.715316 0.000000 36 H 9.947942 2.505961 4.735145 4.531406 1.776323 37 H 9.061600 2.488037 4.899693 4.856964 1.774671 38 H 8.570440 4.032744 2.550153 3.470676 3.470067 39 H 10.370778 4.283733 4.506146 4.628506 3.475046 40 H 13.874472 4.519463 6.127198 4.670322 6.485315 41 H 12.857258 5.782260 6.574379 6.174246 5.530611 42 H 11.835431 4.719745 3.649635 2.548350 6.702736 43 H 6.631416 5.175813 4.582205 5.222795 5.926081 44 H 11.089791 6.855888 4.776307 5.183149 7.044046 45 H 4.584499 6.847614 5.920660 7.007327 6.632560 46 H 4.601719 5.549487 4.321364 5.839655 3.811070 47 H 2.670963 8.961084 7.676599 9.037990 8.127327 48 H 2.672964 8.032895 6.545638 8.189692 6.060226 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812267 0.000000 39 H 3.088304 4.639660 2.414606 0.000000 40 H 5.007023 6.211941 6.009324 4.953640 0.000000 41 H 4.482194 6.253620 4.750749 2.505188 4.301125 42 H 6.199946 7.012997 4.499764 5.237891 4.202588 43 H 6.851013 5.680483 6.555424 8.257254 9.353652 44 H 7.085198 8.241496 3.659494 4.497558 6.696785 45 H 7.966050 6.713572 7.401157 9.220211 11.194665 46 H 5.503636 4.984863 4.189181 5.838901 9.392143 47 H 9.694899 8.521790 8.734292 10.631871 13.275101 48 H 7.812969 7.251640 6.267151 7.895850 11.816513 41 42 43 44 45 41 H 0.000000 42 H 6.004477 0.000000 43 H 10.426352 7.552413 0.000000 44 H 5.442948 4.163520 9.270919 0.000000 45 H 11.588508 9.305924 2.292141 10.230830 0.000000 46 H 8.328694 7.862848 4.770712 7.345353 4.296478 47 H 13.103758 11.198873 4.726703 11.402198 2.462741 48 H 10.348067 10.056362 6.330321 8.923140 4.961919 46 47 48 46 H 0.000000 47 H 4.961857 0.000000 48 H 2.488950 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864513 0.0631487 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991276270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4447792746 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 4.39D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000236 -0.000000719 -0.000000286 2 9 0.000000174 -0.000000205 0.000000291 3 9 -0.000000363 0.000000877 0.000000740 4 8 -0.000000206 0.000000260 0.000000223 5 7 -0.000000039 -0.000000218 0.000001278 6 7 -0.000000315 -0.000000407 -0.000000490 7 7 0.000000466 0.000000203 0.000000768 8 7 0.000000626 -0.000000307 0.000001594 9 7 -0.000000451 -0.000000300 -0.000000809 10 6 -0.000000124 0.000000187 0.000000096 11 6 -0.000000010 -0.000000294 -0.000000276 12 6 0.000000217 -0.000000306 0.000000318 13 6 -0.000000180 0.000000329 0.000000429 14 6 -0.000000381 0.000000421 -0.000000513 15 6 0.000000415 -0.000000037 -0.000000746 16 6 0.000000219 0.000000237 0.000000204 17 6 -0.000000190 0.000000689 0.000000548 18 6 -0.000000303 -0.000000464 -0.000000784 19 6 -0.000000044 0.000000325 0.000000577 20 6 -0.000000204 0.000000942 0.000000502 21 6 0.000000262 0.000000264 0.000000950 22 6 0.000000224 -0.000000926 -0.000000432 23 6 -0.000000222 0.000000701 0.000000747 24 6 0.000000188 -0.000000491 -0.000000498 25 6 -0.000000136 0.000000572 0.000001439 26 6 0.000000573 -0.000000675 -0.000000861 27 6 -0.000000193 0.000000016 -0.000000874 28 6 0.000000010 -0.000000626 -0.000001233 29 6 0.000000132 0.000000046 -0.000000627 30 6 -0.000000097 -0.000000415 -0.000000552 31 6 0.000000090 -0.000000189 -0.000001055 32 1 -0.000000001 -0.000000216 -0.000000290 33 1 0.000000322 -0.000000208 0.000000342 34 1 0.000000329 -0.000000365 0.000000359 35 1 -0.000000392 0.000000422 -0.000000522 36 1 -0.000000362 0.000000471 -0.000000425 37 1 -0.000000326 0.000000175 -0.000000867 38 1 -0.000000056 0.000000451 0.000000463 39 1 -0.000000364 0.000000854 0.000000394 40 1 0.000000056 0.000000188 0.000000577 41 1 -0.000000481 0.000001199 0.000000655 42 1 0.000000598 -0.000000278 0.000000900 43 1 0.000000469 -0.000001098 -0.000000687 44 1 0.000000192 0.000000473 0.000001579 45 1 0.000000209 -0.000001061 -0.000000999 46 1 -0.000000298 0.000000154 -0.000000445 47 1 0.000000062 -0.000000917 -0.000001150 48 1 -0.000000331 0.000000265 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001594 RMS 0.000000560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000090 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 54 DE= 3.41D-11 DEPred=-2.48D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00180 0.00304 0.00365 0.00477 0.00538 Eigenvalues --- 0.00819 0.01008 0.01279 0.01380 0.01511 Eigenvalues --- 0.01815 0.01862 0.01880 0.02041 0.02060 Eigenvalues --- 0.02122 0.02129 0.02144 0.02162 0.02170 Eigenvalues --- 0.02175 0.02196 0.02199 0.02204 0.02223 Eigenvalues --- 0.02242 0.02244 0.02254 0.02265 0.02304 Eigenvalues --- 0.02461 0.02478 0.02512 0.02824 0.03987 Eigenvalues --- 0.04694 0.04917 0.05081 0.05494 0.05646 Eigenvalues --- 0.05681 0.05701 0.05901 0.06545 0.06572 Eigenvalues --- 0.07494 0.07944 0.08319 0.09228 0.12397 Eigenvalues --- 0.14685 0.14941 0.15860 0.15922 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16049 0.16084 0.16177 0.16573 0.16928 Eigenvalues --- 0.17316 0.19411 0.20311 0.21855 0.22243 Eigenvalues --- 0.22623 0.22789 0.23397 0.23843 0.24061 Eigenvalues --- 0.24519 0.24644 0.24814 0.24988 0.25006 Eigenvalues --- 0.25143 0.25436 0.25867 0.26226 0.27486 Eigenvalues --- 0.27908 0.28866 0.29590 0.31510 0.31845 Eigenvalues --- 0.32850 0.33133 0.34235 0.34442 0.34468 Eigenvalues --- 0.34559 0.34626 0.34727 0.34880 0.35335 Eigenvalues --- 0.35350 0.35403 0.35413 0.35467 0.35530 Eigenvalues --- 0.35561 0.35901 0.35981 0.36048 0.36240 Eigenvalues --- 0.37032 0.41071 0.41626 0.42386 0.42761 Eigenvalues --- 0.42872 0.44685 0.45288 0.45378 0.45998 Eigenvalues --- 0.46475 0.46773 0.47047 0.47435 0.47637 Eigenvalues --- 0.48200 0.49339 0.49654 0.50292 0.52195 Eigenvalues --- 0.52792 0.53830 0.54948 0.56232 0.60602 Eigenvalues --- 0.64784 0.65218 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.05462540D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34954 0.65046 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 0.00000 2.65922 R6 1.84522 0.00000 0.00000 -0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 -0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 -0.00000 0.00000 2.72844 R9 2.53601 -0.00000 -0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 -0.00000 0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 -0.00000 0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 -0.00000 0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 -0.00000 -0.00000 -0.00000 2.19793 R16 2.94198 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 -0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 -0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 -0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 -0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 -0.00000 0.00000 2.06481 R23 2.05783 -0.00000 -0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 -0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 -0.00000 0.00000 -0.00000 2.59494 R33 2.77375 0.00000 -0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 -0.00000 0.00000 -0.00000 2.62468 R35 2.04807 0.00000 -0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 -0.00000 0.00000 -0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 -0.00000 0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 0.00000 0.00000 -0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 -0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 -0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 -0.00000 0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 0.00000 2.70102 A1 1.56037 -0.00000 -0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 -0.00000 0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 -0.00000 0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 -0.00000 -0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 -0.00000 -0.00000 0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 -0.00000 0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 -0.00000 0.00000 -0.00000 1.90026 A11 1.93694 0.00000 -0.00000 0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 -0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 0.00000 1.91769 A15 1.93929 -0.00000 -0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 -0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 -0.00000 0.00000 -0.00000 1.91841 A22 1.90278 -0.00000 -0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 0.00000 1.95500 A26 1.90753 -0.00000 -0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 0.00000 2.03434 A30 1.91917 -0.00000 -0.00000 0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 0.00000 1.89956 A34 1.89710 -0.00000 -0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 -0.00000 -0.00000 -0.00000 2.12177 A38 2.17762 -0.00000 -0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 -0.00000 0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07269 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 -0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 0.00000 -0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 -0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 -0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 0.00000 1.92817 A55 2.14068 -0.00000 -0.00000 0.00000 -0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 0.00000 2.21432 A57 1.92203 -0.00000 -0.00000 0.00000 -0.00000 1.92203 A58 2.11032 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 0.00000 -0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 -0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 -0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 -0.00000 0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 -0.00000 0.00000 0.00000 2.12206 A68 2.15565 0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 -0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 -0.00000 -0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 -0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 -0.00000 0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 -0.00000 0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 -0.00000 0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 -0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 -0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D1 0.00527 -0.00000 -0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 -0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12488 0.00000 -0.00001 0.00000 -0.00001 3.12487 D5 -2.84285 -0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 0.00000 0.00000 -0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 -0.00000 0.00000 1.35409 D8 3.00362 -0.00000 -0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 -0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 -0.00000 -0.00000 0.00000 -0.00000 -1.01686 D11 1.05958 0.00000 -0.00000 0.00000 -0.00000 1.05958 D12 3.12965 -0.00000 -0.00000 0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 -0.00000 0.00000 -0.00000 1.93617 D14 -2.27056 0.00000 -0.00000 0.00000 -0.00000 -2.27056 D15 -0.20050 -0.00000 -0.00000 0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 -0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 -0.00000 0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 -0.00000 0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 -0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 -0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 -0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 -0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 -0.00000 0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 -0.00000 0.00000 -0.83183 D35 1.21861 0.00000 0.00000 -0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 -0.00000 0.00000 -0.88971 D39 1.24371 0.00000 0.00000 -0.00000 0.00000 1.24371 D40 -0.83689 0.00000 0.00000 -0.00000 0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 -0.00000 0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 -0.00000 0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 0.00000 -2.96150 D47 1.21288 -0.00000 0.00000 -0.00000 0.00000 1.21289 D48 -3.04498 -0.00000 0.00000 -0.00000 0.00000 -3.04498 D49 0.08918 0.00000 0.00000 -0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 0.00000 1.16894 D51 -1.98009 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 0.00000 -0.94240 D53 2.19175 -0.00000 0.00000 -0.00000 0.00000 2.19176 D54 1.11657 0.00000 -0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 -0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 -0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 -0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 -0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 -0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 -0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 -0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 -0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 -0.00000 0.00000 1.88657 D64 -1.23761 0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92455 -0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 0.00000 0.00000 -0.00000 0.00000 -0.14732 D68 3.01168 -0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 0.00000 0.00000 -0.00000 0.00000 -0.00364 D70 3.12959 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 -0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 -0.00000 0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 -0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 -0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 0.00000 -3.13572 D81 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 -0.00000 0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 -0.00000 -0.00000 -0.00000 0.00368 D86 -3.12477 -0.00000 0.00001 -0.00000 0.00001 -3.12476 D87 3.12872 -0.00000 -0.00000 -0.00000 -0.00000 3.12872 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95829 0.00000 0.00006 0.00000 0.00006 -2.95824 D90 0.18616 0.00000 0.00006 0.00000 0.00006 0.18621 D91 0.20046 0.00000 0.00006 0.00000 0.00006 0.20052 D92 -2.93828 0.00000 0.00006 0.00000 0.00006 -2.93822 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 -0.00000 0.00000 -0.00000 3.13946 D101 -3.12973 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00001 0.00000 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 -0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00001 0.00000 0.00001 -3.11829 D105 3.13129 -0.00000 -0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 -0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 -0.00000 0.00000 -0.00000 -0.00753 D108 3.13730 0.00000 -0.00000 0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 -0.00000 0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 -0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 -0.00000 -0.00000 -0.00000 3.12315 D112 -0.01171 -0.00000 -0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 -0.00000 0.00000 0.00140 D114 -3.13818 0.00000 0.00000 -0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 -0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D119 3.13298 -0.00000 -0.00000 0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 -0.00000 0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 -0.00000 0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 -0.00000 0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.432064D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666343 2.622482 2 9 0 -3.555399 -0.966415 1.769293 3 9 0 -6.962337 -0.892109 -1.447336 4 8 0 -0.771059 0.250109 -1.225934 5 7 0 -2.107290 1.983595 0.748230 6 7 0 1.548477 -1.080828 0.259655 7 7 0 -1.831402 2.689223 -0.369660 8 7 0 -3.692638 3.487777 0.625285 9 7 0 8.589020 0.983218 -1.724637 10 6 0 -1.492580 -0.226752 -0.115882 11 6 0 -0.878225 -1.597555 0.293010 12 6 0 -1.353535 0.788751 1.046297 13 6 0 -2.971504 -0.419542 -0.464817 14 6 0 -0.803505 -2.546899 -0.904051 15 6 0 0.481441 -1.427268 0.908638 16 6 0 -3.932299 -0.775424 0.481624 17 6 0 -3.422677 -0.232975 -1.772410 18 6 0 2.645160 -0.978009 1.082926 19 6 0 -5.275447 -0.939935 0.183823 20 6 0 -4.760320 -0.388426 -2.123522 21 6 0 -3.225109 2.461879 1.316283 22 6 0 2.398284 -1.257583 2.404486 23 6 0 -5.667544 -0.739280 -1.133407 24 6 0 3.930255 -0.573914 0.500098 25 6 0 -2.810316 3.580033 -0.396355 26 6 0 5.129164 -0.655840 1.223956 27 6 0 3.962954 -0.088756 -0.816024 28 6 0 6.328587 -0.255206 0.657060 29 6 0 5.157640 0.313102 -1.393433 30 6 0 6.348407 0.233654 -0.657674 31 6 0 7.583537 0.646727 -1.246551 32 1 0 -1.543336 -2.020639 1.053518 33 1 0 -0.298607 1.051321 1.156149 34 1 0 -1.723742 0.385126 1.987499 35 1 0 -0.125567 -2.143515 -1.657499 36 1 0 -1.792200 -2.676836 -1.352164 37 1 0 -0.433340 -3.525586 -0.587633 38 1 0 -0.968634 1.203508 -1.299697 39 1 0 -2.689896 0.035177 -2.525501 40 1 0 -5.988764 -1.212173 0.953024 41 1 0 -5.102123 -0.241717 -3.142310 42 1 0 -3.647409 2.040619 2.217587 43 1 0 3.080204 -1.234544 3.243036 44 1 0 -2.879193 4.322347 -1.179244 45 1 0 5.130927 -1.048365 2.236122 46 1 0 3.033769 -0.031072 -1.373139 47 1 0 7.253809 -0.322604 1.220375 48 1 0 5.177852 0.690762 -2.410800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559710 4.266599 6.299652 0.000000 5 N 4.998816 3.441242 6.054887 2.947509 0.000000 6 N 2.562493 5.323687 8.682361 3.059185 4.795208 7 N 5.880284 4.572852 6.349316 2.794067 1.350446 8 N 7.090413 4.600806 5.845518 4.737629 2.188837 9 N 9.348665 12.786537 15.666475 9.401980 11.023923 10 C 3.819913 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121699 6.367329 2.394272 3.813458 12 C 3.595656 2.907153 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149412 6.400368 2.815655 4.995524 15 C 1.750865 4.153214 7.826036 2.989774 4.285002 16 C 5.223333 1.355221 3.593833 3.736430 3.318723 17 C 6.226160 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935472 4.302285 5.609715 19 C 6.538955 2.339440 2.347033 4.867560 4.347735 20 C 7.382439 4.115813 2.357923 4.138551 4.572965 21 C 5.876633 3.473833 5.731815 4.168592 1.341998 22 C 1.713969 5.994547 10.128738 5.049536 5.792117 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602626 11.069883 5.075485 6.561583 25 C 7.021411 5.090714 6.192245 3.991887 2.086369 26 C 4.708572 8.707208 12.385314 6.452544 7.717460 27 C 4.964609 7.998736 10.972963 4.763793 6.602226 28 C 6.082430 9.971763 13.471555 7.362471 8.728377 29 C 6.284087 9.357192 12.179872 5.931399 7.756061 30 C 6.762601 10.267216 13.381585 7.142128 8.748582 31 C 8.187967 11.652185 14.628423 8.364030 9.983912 32 H 2.799623 2.381621 6.073996 3.308868 4.055259 33 H 3.260588 3.879935 7.413525 2.557239 2.075300 34 H 3.274411 2.286754 6.393144 3.354398 2.058640 35 H 4.394228 4.989210 6.953532 2.516415 5.171827 36 H 4.824114 3.972141 5.470341 3.102527 5.121577 37 H 3.893256 4.674581 7.092397 3.844132 5.910813 38 H 5.154293 4.562742 6.351211 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327446 3.853968 40 H 6.955487 2.578363 2.609984 5.840426 5.031969 41 H 8.335921 5.200134 2.599296 4.761566 5.390486 42 H 5.764206 3.041659 5.746417 4.830854 2.129373 43 H 2.451573 6.802575 11.089160 6.083429 6.594738 44 H 7.967109 6.092793 6.628309 4.585797 3.127419 45 H 4.443003 8.699247 12.642757 6.964575 7.987390 46 H 4.885012 7.359815 10.033396 3.818042 5.915199 47 H 6.789381 10.842268 14.475490 8.408978 9.652546 48 H 7.107215 9.822886 12.280795 6.081745 8.045134 6 7 8 9 10 6 N 0.000000 7 N 5.102245 0.000000 8 N 6.962407 2.256502 0.000000 9 N 7.600457 10.645732 12.752806 0.000000 10 C 3.180958 2.946543 4.380332 10.280602 0.000000 11 C 2.481331 4.441187 5.821677 10.017985 1.556832 12 C 3.540593 2.417661 3.596303 10.323289 1.549594 13 C 4.625190 3.312598 4.120133 11.713266 1.531712 14 C 3.005893 5.362753 6.863182 10.067503 2.545410 15 C 1.296058 4.891706 6.454525 8.858748 2.527377 16 C 5.493764 4.140317 4.272348 12.835257 2.571047 17 C 5.436958 3.610969 4.434615 12.073205 2.543502 18 C 1.375158 5.966423 7.766618 6.859905 4.372918 19 C 6.825800 5.033744 4.722796 14.126719 3.861158 20 C 6.779371 4.596359 4.870404 13.425550 3.838605 21 C 6.037744 2.199206 1.322319 12.288502 3.504496 22 C 2.313810 6.415872 7.923593 7.771490 4.749072 23 C 7.357190 5.201339 4.986107 14.372410 4.327629 24 C 2.446966 6.678416 8.638373 5.392420 5.468737 25 C 6.415064 1.323830 1.353053 11.766590 4.038157 26 C 3.732534 7.885337 9.764842 4.832320 6.769547 27 C 2.823294 6.441348 8.571875 4.834790 5.502007 28 C 4.867139 8.735517 10.697471 3.509377 7.859319 29 C 4.207350 7.452568 9.616715 3.511854 6.793305 30 C 5.060503 8.545294 10.632868 2.592412 7.873156 31 C 6.455621 9.673769 11.778262 1.163095 9.187887 32 H 3.327577 4.928612 5.928366 10.927303 2.141985 33 H 2.959979 2.712984 4.211601 9.343098 2.162661 34 H 3.980186 3.297977 3.919007 10.976827 2.202735 35 H 2.758117 5.284293 7.046030 9.258779 2.814122 36 H 4.037985 5.455405 6.747179 11.013830 2.760630 37 H 3.259193 6.373848 7.828246 10.150127 3.496690 38 H 3.739735 1.953633 4.042726 9.569632 1.929140 39 H 5.192914 3.525424 4.780521 11.346986 2.703412 40 H 7.570206 5.852695 5.241100 14.983371 4.725388 41 H 7.517177 5.193805 5.485485 13.818743 4.710446 42 H 6.369785 3.226828 2.152147 12.899202 3.902479 43 H 3.357138 7.250613 8.661658 7.742306 5.762666 44 H 7.132250 2.102471 2.148144 11.956887 4.873166 45 H 4.091629 8.320679 10.051203 5.636786 7.076568 46 H 2.444196 5.663645 7.849876 5.658016 4.701789 47 H 5.835126 9.702596 11.605939 3.487270 8.848394 48 H 4.841717 7.568999 9.784002 3.491764 7.113588 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880422 3.850288 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853254 4.482002 17 C 3.549968 3.642854 1.395766 3.601161 4.884311 18 C 3.663611 4.371767 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729935 4.799967 2.439699 4.669315 6.144042 21 C 4.799371 2.524884 3.396944 5.990151 5.387964 22 C 3.912726 4.484228 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194128 6.515619 24 C 4.920590 5.483942 6.970593 5.317216 3.576232 25 C 5.569167 3.463338 4.003408 6.467174 6.132841 26 C 6.151602 6.644079 8.278201 6.580355 4.721848 27 C 5.190708 5.701167 6.951221 5.363706 4.109380 28 C 7.339795 7.762497 9.368955 7.652167 5.968764 29 C 6.551822 6.969499 8.214748 6.629807 5.495021 30 C 7.515408 7.907690 9.344764 7.677371 6.295498 31 C 8.888671 9.227598 10.637524 8.981036 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092649 3.454757 4.176904 2.610199 34 H 2.741755 1.088957 2.866750 4.219558 3.051483 35 H 2.160799 4.173320 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728330 39 H 3.727193 3.887348 2.128965 3.585343 4.897901 40 H 5.167373 5.049529 3.426718 5.667198 6.473931 41 H 5.610796 5.714736 3.426387 5.366730 6.999421 42 H 4.960714 2.863730 3.701964 6.235201 5.548603 43 H 4.950110 5.345785 7.143918 5.831277 3.498589 44 H 6.420020 4.446006 4.796295 7.181278 6.979340 45 H 6.339338 6.843897 8.563871 6.879227 4.850103 46 H 4.531404 5.076831 6.085989 4.612385 3.697330 47 H 8.283446 8.680540 10.363700 8.624440 6.868946 48 H 7.015915 7.390543 8.451723 6.966302 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417149 4.103815 6.807888 4.130217 4.723704 22 C 6.633714 7.237394 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218403 9.079861 25 C 4.582543 4.099700 7.261283 5.181080 4.747030 26 C 9.092605 9.071439 2.508776 10.460330 10.444090 27 C 8.030592 7.448693 2.476563 9.331251 8.825807 28 C 10.275563 10.049377 3.777757 11.633848 11.432990 29 C 9.344930 8.606025 3.756578 10.625777 9.969509 30 C 10.392746 9.845531 4.267535 11.713216 11.222278 31 C 11.731307 11.053830 5.696823 13.035219 12.418189 32 H 2.754045 3.835823 4.316415 3.981575 4.806942 33 H 4.122584 4.470536 3.576214 5.447885 5.721538 34 H 2.914148 4.171971 4.665158 4.198052 5.169108 35 H 4.575885 3.812388 4.067586 5.600030 4.977796 36 H 3.399731 2.967747 5.339086 4.184387 3.826428 37 H 4.577052 4.602295 4.331059 5.543170 5.560889 38 H 3.984041 2.882580 4.847207 5.034264 4.194023 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320366 4.597805 7.070784 3.958586 5.097456 43 H 7.550588 8.273167 2.218366 8.902948 9.538851 44 H 5.463953 4.625816 7.983086 5.940673 5.159621 45 H 9.235520 9.481421 2.741140 10.607370 10.829533 46 H 7.247090 6.471930 2.660819 8.502543 7.838278 47 H 11.219617 11.088379 4.657047 12.587207 12.470977 48 H 9.670091 8.673519 4.626602 10.893241 10.000722 21 22 23 24 25 21 C 0.000000 22 C 6.829431 0.000000 23 C 4.713162 8.822863 0.000000 24 C 7.815461 2.537919 9.737219 0.000000 25 C 2.086972 7.640468 5.231010 7.968324 0.000000 26 C 8.917543 3.035366 11.051381 1.402877 9.143487 27 C 7.919641 3.766435 9.657661 1.403077 7.714487 28 C 9.954408 4.416508 12.138669 2.424502 9.966860 29 C 9.068091 4.950281 10.879326 2.424609 8.669217 30 C 10.025652 5.215754 12.064660 2.800011 9.754422 31 C 11.255653 6.621428 13.323849 4.229328 10.833249 32 H 4.794828 4.236005 4.840828 5.688540 5.922406 33 H 3.252650 3.763323 6.105228 4.577670 3.887588 34 H 2.649063 4.456846 5.153437 5.924509 4.131686 35 H 6.297634 4.863582 5.741085 4.854747 6.446500 36 H 5.964917 5.804038 4.338234 6.371785 6.410815 37 H 6.875217 4.702628 5.954684 5.379264 7.495093 38 H 3.676755 5.578000 5.087419 5.513403 3.139377 39 H 4.575439 7.201776 3.376996 7.304220 4.136879 40 H 4.611768 8.511838 2.163332 9.949847 5.906657 41 H 5.541811 9.383765 2.145451 9.744811 5.234351 42 H 1.080808 6.889373 4.799786 8.197959 3.146937 43 H 7.558630 1.081069 9.793959 2.946647 8.433477 44 H 3.131877 8.475288 5.779020 8.553487 1.081059 45 H 9.109954 2.745807 11.316194 2.163446 9.561137 46 H 7.254058 4.022265 8.733378 2.146481 6.938841 47 H 10.842982 5.084528 13.140596 3.409980 10.914714 48 H 9.361504 5.891436 11.013599 3.410165 8.730218 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812780 6.127527 8.077197 7.505797 8.383891 33 H 5.690315 4.832198 6.773168 6.067616 6.938396 34 H 6.973444 6.357894 8.186581 7.667419 8.495851 35 H 6.174800 4.652539 7.111892 5.832407 6.968711 36 H 7.656768 6.333040 8.709102 7.565825 8.673105 37 H 6.516037 5.584923 7.613692 6.829634 7.754282 38 H 6.856321 5.120981 7.694556 6.191353 7.408908 39 H 8.699058 6.870085 9.567970 7.933639 9.231419 40 H 11.135135 10.169970 12.358015 11.492373 12.525596 41 H 11.131712 9.360055 12.045603 10.422530 11.726638 42 H 9.235065 8.464907 10.355026 9.672263 10.556921 43 H 2.934249 4.309065 4.265955 5.311101 5.296442 44 H 9.730955 8.148910 10.445536 8.983909 10.106338 45 H 1.085615 3.405966 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401293 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250142 3.316145 0.000000 34 H 9.856620 2.587000 1.779317 0.000000 35 H 8.208813 3.061827 4.260696 4.715315 0.000000 36 H 9.947947 2.505960 4.735146 4.531407 1.776323 37 H 9.061605 2.488038 4.899694 4.856965 1.774671 38 H 8.570441 4.032744 2.550153 3.470676 3.470065 39 H 10.370782 4.283731 4.506146 4.628507 3.475041 40 H 13.874472 4.519463 6.127197 4.670322 6.485315 41 H 12.857263 5.782258 6.574380 6.174247 5.530607 42 H 11.835427 4.719745 3.649635 2.548350 6.702734 43 H 6.631408 5.175814 4.582208 5.222796 5.926081 44 H 11.089790 6.855889 4.776306 5.183149 7.044044 45 H 4.584500 6.847602 5.920714 7.007368 6.632524 46 H 4.601719 5.549498 4.321296 5.839608 3.811126 47 H 2.670963 8.961078 7.676638 9.038019 8.127303 48 H 2.672963 8.032905 6.545589 8.189655 6.060267 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088299 4.639656 2.414608 0.000000 40 H 5.007024 6.211943 6.009324 4.953640 0.000000 41 H 4.482189 6.253615 4.750750 2.505188 4.301126 42 H 6.199944 7.012997 4.499764 5.237892 4.202585 43 H 6.851014 5.680483 6.555426 8.257254 9.353653 44 H 7.085198 8.241496 3.659494 4.497562 6.696783 45 H 7.966015 6.713515 7.401189 9.220216 11.194673 46 H 5.503679 4.984926 4.189131 5.838892 9.392132 47 H 9.694876 8.521751 8.734320 10.631878 13.275110 48 H 7.813005 7.251690 6.267117 7.895847 11.816505 41 42 43 44 45 41 H 0.000000 42 H 6.004478 0.000000 43 H 10.426352 7.552417 0.000000 44 H 5.442953 4.163520 9.270923 0.000000 45 H 11.588509 9.305984 2.292161 10.230899 0.000000 46 H 8.328690 7.862783 4.770699 7.345269 4.296478 47 H 13.103763 11.198919 4.726708 11.402257 2.462742 48 H 10.348068 10.056307 6.330307 8.923067 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991288256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4447804485 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3144 2864. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 2172. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2523 2059. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000272 -0.000000773 -0.000000534 2 9 0.000000207 -0.000000214 0.000000312 3 9 -0.000000210 0.000000902 0.000000795 4 8 -0.000000133 0.000000314 0.000000189 5 7 0.000000262 -0.000000127 0.000000970 6 7 -0.000000094 -0.000000220 -0.000000511 7 7 0.000000255 0.000000306 0.000000813 8 7 0.000000483 -0.000000018 0.000001475 9 7 -0.000000178 -0.000000218 -0.000000960 10 6 -0.000000001 0.000000121 0.000000164 11 6 -0.000000035 -0.000000033 -0.000000294 12 6 0.000000223 -0.000000283 0.000000382 13 6 -0.000000024 0.000000363 0.000000370 14 6 -0.000000302 0.000000301 -0.000000538 15 6 0.000000058 -0.000000258 -0.000000444 16 6 -0.000000058 0.000000147 0.000000399 17 6 -0.000000317 0.000000719 0.000000362 18 6 0.000000107 -0.000000507 -0.000000637 19 6 -0.000000058 0.000000344 0.000000479 20 6 -0.000000357 0.000000896 0.000000626 21 6 0.000000213 0.000000055 0.000001096 22 6 0.000000258 -0.000000821 -0.000000601 23 6 -0.000000211 0.000000710 0.000000645 24 6 0.000000091 -0.000000431 -0.000000697 25 6 0.000000107 0.000000336 0.000001433 26 6 0.000000071 -0.000000732 -0.000000871 27 6 -0.000000149 -0.000000125 -0.000000552 28 6 0.000000064 -0.000000686 -0.000000880 29 6 -0.000000210 -0.000000044 -0.000000681 30 6 -0.000000068 -0.000000306 -0.000000871 31 6 -0.000000013 -0.000000220 -0.000000951 32 1 -0.000000005 -0.000000180 -0.000000284 33 1 0.000000299 -0.000000269 0.000000332 34 1 0.000000315 -0.000000408 0.000000382 35 1 -0.000000394 0.000000430 -0.000000525 36 1 -0.000000395 0.000000479 -0.000000431 37 1 -0.000000342 0.000000183 -0.000000851 38 1 -0.000000096 0.000000448 0.000000483 39 1 -0.000000331 0.000000860 0.000000405 40 1 0.000000074 0.000000192 0.000000554 41 1 -0.000000450 0.000001201 0.000000692 42 1 0.000000513 -0.000000322 0.000001055 43 1 0.000000381 -0.000001093 -0.000000763 44 1 0.000000185 0.000000488 0.000001580 45 1 0.000000261 -0.000000979 -0.000001013 46 1 -0.000000191 0.000000118 -0.000000437 47 1 0.000000200 -0.000000879 -0.000001096 48 1 -0.000000279 0.000000237 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001580 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000026 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 55 DE= 1.36D-12 DEPred=-4.43D-11 R=-3.08D-02 Trust test=-3.08D-02 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00138 0.00321 0.00367 0.00500 0.00539 Eigenvalues --- 0.00826 0.01009 0.01312 0.01381 0.01511 Eigenvalues --- 0.01815 0.01863 0.01880 0.02042 0.02060 Eigenvalues --- 0.02122 0.02128 0.02143 0.02162 0.02170 Eigenvalues --- 0.02175 0.02196 0.02199 0.02204 0.02223 Eigenvalues --- 0.02242 0.02244 0.02254 0.02265 0.02301 Eigenvalues --- 0.02461 0.02484 0.02512 0.02825 0.03986 Eigenvalues --- 0.04694 0.04920 0.05081 0.05493 0.05647 Eigenvalues --- 0.05682 0.05701 0.05903 0.06555 0.06596 Eigenvalues --- 0.07492 0.07946 0.08326 0.09231 0.12406 Eigenvalues --- 0.14685 0.14984 0.15872 0.15929 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16049 0.16081 0.16191 0.16585 0.16929 Eigenvalues --- 0.17332 0.19395 0.20309 0.21882 0.22279 Eigenvalues --- 0.22652 0.22839 0.23422 0.23855 0.24071 Eigenvalues --- 0.24526 0.24647 0.24813 0.24980 0.25004 Eigenvalues --- 0.25148 0.25439 0.25868 0.26216 0.27492 Eigenvalues --- 0.27895 0.28898 0.29590 0.31498 0.31851 Eigenvalues --- 0.32845 0.33151 0.34235 0.34441 0.34467 Eigenvalues --- 0.34555 0.34625 0.34735 0.34880 0.35334 Eigenvalues --- 0.35350 0.35399 0.35413 0.35468 0.35530 Eigenvalues --- 0.35562 0.35901 0.35969 0.36036 0.36243 Eigenvalues --- 0.37027 0.41038 0.41627 0.42382 0.42760 Eigenvalues --- 0.42887 0.44700 0.45275 0.45396 0.45981 Eigenvalues --- 0.46481 0.46815 0.47055 0.47439 0.47629 Eigenvalues --- 0.48195 0.49337 0.49660 0.50317 0.52122 Eigenvalues --- 0.52795 0.53813 0.54989 0.56237 0.60612 Eigenvalues --- 0.64766 0.65321 1.26458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-6.04689277D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.86695 0.13305 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 -0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 -0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 -0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 -0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 -0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 -0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 -0.00000 0.00000 -0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 -0.00000 0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 -0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 -0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 -0.00000 0.00000 0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 -0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 -0.00000 0.00000 0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 -0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 -0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 -0.00000 0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 0.00000 2.65105 R41 2.65143 0.00000 -0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 -0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 -0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 -0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 -0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 -0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 -0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 -0.00000 0.00000 0.00000 2.26842 A6 1.95712 -0.00000 0.00000 -0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 -0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 -0.00000 0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 -0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 -0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 -0.00000 0.00000 0.00000 1.92501 A19 1.91059 -0.00000 -0.00000 0.00000 0.00000 1.91059 A20 1.88478 0.00000 -0.00000 0.00000 0.00000 1.88478 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 0.00000 -0.00000 0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 -0.00000 0.00000 0.00000 2.14436 A28 2.10447 0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 -0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 -0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 -0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 -0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 -0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 -0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 -0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 -0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 0.00000 -0.00000 0.00000 -0.00000 2.00156 A46 2.07270 0.00000 -0.00000 0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 0.00000 2.11215 A50 2.12185 0.00000 -0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 -0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 -0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 -0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 -0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 -0.00000 0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 -0.00000 0.00000 2.25076 A60 2.06930 -0.00000 -0.00000 0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 -0.00000 0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 -0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 0.00000 2.09853 A71 2.07661 -0.00000 -0.00000 0.00000 -0.00000 2.07660 A72 2.10711 0.00000 0.00000 -0.00000 0.00000 2.10711 A73 2.07157 -0.00000 -0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 -0.00000 -0.00000 0.00000 0.00000 2.10450 A75 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 -0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 0.00000 2.09081 A79 2.10281 0.00000 -0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 -0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 0.00000 0.00000 -0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 -0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 -0.00000 0.00000 3.12487 D5 -2.84285 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 0.00000 -0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 -0.00000 -0.00000 -0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 -0.00000 -0.00000 -1.01686 D11 1.05958 0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27056 0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 -0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99060 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 -0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12615 0.00000 -0.00000 0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 -0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 -0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 -0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 -0.00000 -0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 -0.00000 0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 -0.00000 0.00000 -0.00000 1.23792 D32 -2.99483 -0.00000 -0.00000 0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 -0.00000 0.00000 -0.00000 -2.98587 D34 -0.83183 0.00000 -0.00000 0.00000 0.00000 -0.83183 D35 1.21861 -0.00000 -0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 -0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 -0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 -0.00000 0.00000 0.00000 -0.88971 D39 1.24371 0.00000 -0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 -0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 -0.00000 -0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 -0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 -0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 -0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 -0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 0.00000 -0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 -0.00000 0.00000 0.00000 1.21289 D48 -3.04498 0.00000 -0.00000 0.00000 0.00000 -3.04498 D49 0.08918 0.00000 -0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 -0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 -0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04855 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 0.00000 -1.02879 D63 1.88657 -0.00000 -0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 -0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 -0.00000 -0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 -0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 -0.00000 0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 -0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 -0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 0.00000 -0.00000 0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 -0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 -0.00000 0.00000 0.00000 3.13659 D78 -0.00232 -0.00000 -0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 -0.00000 0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 -0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 -0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 -0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 -0.00000 0.00000 -0.00000 -3.12476 D87 3.12872 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D89 -2.95824 -0.00000 -0.00001 -0.00000 -0.00001 -2.95824 D90 0.18621 -0.00000 -0.00001 -0.00000 -0.00001 0.18621 D91 0.20052 -0.00000 -0.00001 0.00000 -0.00001 0.20051 D92 -2.93822 -0.00000 -0.00001 0.00000 -0.00001 -2.93823 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 -0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 -0.00000 0.00000 0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00000 0.00000 -0.00000 0.02615 D103 0.00902 0.00000 -0.00000 0.00000 -0.00000 0.00902 D104 -3.11829 -0.00000 -0.00000 0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 -0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00753 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 -0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 0.00000 -0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 -0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 -0.00000 -3.13817 D115 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 -0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.387272D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666342 2.622481 2 9 0 -3.555399 -0.966416 1.769292 3 9 0 -6.962337 -0.892106 -1.447337 4 8 0 -0.771058 0.250111 -1.225933 5 7 0 -2.107291 1.983594 0.748233 6 7 0 1.548477 -1.080828 0.259654 7 7 0 -1.831404 2.689224 -0.369657 8 7 0 -3.692640 3.487774 0.625290 9 7 0 8.589021 0.983214 -1.724639 10 6 0 -1.492579 -0.226752 -0.115882 11 6 0 -0.878225 -1.597555 0.293008 12 6 0 -1.353535 0.788750 1.046298 13 6 0 -2.971504 -0.419542 -0.464817 14 6 0 -0.803504 -2.546897 -0.904054 15 6 0 0.481441 -1.427269 0.908637 16 6 0 -3.932299 -0.775424 0.481623 17 6 0 -3.422677 -0.232973 -1.772410 18 6 0 2.645160 -0.978009 1.082925 19 6 0 -5.275447 -0.939934 0.183822 20 6 0 -4.760320 -0.388424 -2.123522 21 6 0 -3.225110 2.461877 1.316287 22 6 0 2.398284 -1.257582 2.404486 23 6 0 -5.667544 -0.739278 -1.133408 24 6 0 3.930255 -0.573914 0.500098 25 6 0 -2.810318 3.580033 -0.396350 26 6 0 5.129162 -0.655831 1.223959 27 6 0 3.962956 -0.088766 -0.816028 28 6 0 6.328587 -0.255197 0.657063 29 6 0 5.157642 0.313091 -1.393437 30 6 0 6.348408 0.233653 -0.657675 31 6 0 7.583538 0.646724 -1.246552 32 1 0 -1.543336 -2.020639 1.053516 33 1 0 -0.298607 1.051320 1.156150 34 1 0 -1.723742 0.385124 1.987500 35 1 0 -0.125566 -2.143513 -1.657501 36 1 0 -1.792199 -2.676834 -1.352167 37 1 0 -0.433340 -3.525585 -0.587636 38 1 0 -0.968635 1.203510 -1.299695 39 1 0 -2.689895 0.035180 -2.525501 40 1 0 -5.988764 -1.212173 0.953023 41 1 0 -5.102123 -0.241714 -3.142311 42 1 0 -3.647410 2.040615 2.217590 43 1 0 3.080203 -1.234543 3.243036 44 1 0 -2.879196 4.322348 -1.179238 45 1 0 5.130924 -1.048347 2.236129 46 1 0 3.033773 -0.031090 -1.373145 47 1 0 7.253806 -0.322588 1.220381 48 1 0 5.177856 0.690743 -2.410807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559709 4.266599 6.299651 0.000000 5 N 4.998814 3.441241 6.054886 2.947509 0.000000 6 N 2.562493 5.323688 8.682361 3.059185 4.795209 7 N 5.880282 4.572851 6.349314 2.794067 1.350446 8 N 7.090411 4.600803 5.845516 4.737629 2.188837 9 N 9.348665 12.786538 15.666476 9.401981 11.023926 10 C 3.819912 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595654 2.907153 6.364130 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952129 4.149412 6.400368 2.815655 4.995524 15 C 1.750865 4.153215 7.826036 2.989774 4.285002 16 C 5.223333 1.355221 3.593832 3.736430 3.318722 17 C 6.226159 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935472 4.302285 5.609715 19 C 6.538955 2.339440 2.347033 4.867560 4.347734 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876631 3.473831 5.731813 4.168592 1.341998 22 C 1.713969 5.994546 10.128738 5.049535 5.792115 23 C 7.491777 3.597001 1.341043 4.996301 4.861070 24 C 3.977937 7.602627 11.069883 5.075485 6.561584 25 C 7.021409 5.090713 6.192242 3.991888 2.086369 26 C 4.708572 8.707207 12.385314 6.452543 7.717457 27 C 4.964609 7.998738 10.972964 4.763796 6.602233 28 C 6.082430 9.971763 13.471555 7.362470 8.728375 29 C 6.284088 9.357194 12.179873 5.931401 7.756068 30 C 6.762602 10.267216 13.381586 7.142128 8.748584 31 C 8.187967 11.652186 14.628424 8.364030 9.983915 32 H 2.799623 2.381621 6.073996 3.308868 4.055259 33 H 3.260587 3.879935 7.413525 2.557238 2.075300 34 H 3.274409 2.286754 6.393145 3.354398 2.058640 35 H 4.394229 4.989210 6.953533 2.516415 5.171827 36 H 4.824114 3.972142 5.470341 3.102527 5.121577 37 H 3.893257 4.674581 7.092397 3.844132 5.910813 38 H 5.154292 4.562742 6.351210 0.976446 2.469631 39 H 6.420027 4.494167 4.502894 2.327446 3.853968 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390486 42 H 5.764203 3.041656 5.746415 4.830854 2.129372 43 H 2.451573 6.802575 11.089160 6.083428 6.594736 44 H 7.967108 6.092791 6.628306 4.585798 3.127419 45 H 4.443003 8.699245 12.642757 6.964572 7.987382 46 H 4.885013 7.359819 10.033397 3.818047 5.915212 47 H 6.789381 10.842266 14.475489 8.408977 9.652541 48 H 7.107216 9.822889 12.280796 6.081748 8.045145 6 7 8 9 10 6 N 0.000000 7 N 5.102246 0.000000 8 N 6.962408 2.256502 0.000000 9 N 7.600457 10.645737 12.752811 0.000000 10 C 3.180959 2.946543 4.380332 10.280603 0.000000 11 C 2.481331 4.441188 5.821677 10.017985 1.556832 12 C 3.540594 2.417661 3.596303 10.323291 1.549594 13 C 4.625191 3.312598 4.120132 11.713267 1.531712 14 C 3.005893 5.362753 6.863181 10.067501 2.545410 15 C 1.296058 4.891707 6.454525 8.858748 2.527377 16 C 5.493765 4.140316 4.272346 12.835258 2.571047 17 C 5.436959 3.610969 4.434614 12.073206 2.543502 18 C 1.375158 5.966424 7.766618 6.859905 4.372918 19 C 6.825800 5.033742 4.722793 14.126720 3.861158 20 C 6.779371 4.596358 4.870402 13.425551 3.838605 21 C 6.037745 2.199207 1.322319 12.288506 3.504496 22 C 2.313810 6.415871 7.923591 7.771491 4.749071 23 C 7.357190 5.201338 4.986104 14.372411 4.327629 24 C 2.446966 6.678417 8.638375 5.392421 5.468737 25 C 6.415066 1.323830 1.353053 11.766595 4.038157 26 C 3.732534 7.885333 9.764838 4.832320 6.769545 27 C 2.823293 6.441357 8.571884 4.834790 5.502010 28 C 4.867139 8.735514 10.697468 3.509378 7.859319 29 C 4.207350 7.452577 9.616724 3.511855 6.793307 30 C 5.060503 8.545298 10.632872 2.592412 7.873157 31 C 6.455621 9.673773 11.778266 1.163095 9.187888 32 H 3.327577 4.928612 5.928365 10.927303 2.141985 33 H 2.959980 2.712984 4.211601 9.343100 2.162661 34 H 3.980186 3.297977 3.919007 10.976829 2.202735 35 H 2.758116 5.284294 7.046030 9.258778 2.814123 36 H 4.037985 5.455405 6.747178 11.013829 2.760630 37 H 3.259192 6.373848 7.828246 10.150125 3.496690 38 H 3.739736 1.953634 4.042726 9.569634 1.929140 39 H 5.192915 3.525424 4.780521 11.346987 2.703412 40 H 7.570206 5.852693 5.241097 14.983372 4.725388 41 H 7.517178 5.193804 5.485484 13.818743 4.710446 42 H 6.369785 3.226828 2.152147 12.899206 3.902478 43 H 3.357138 7.250612 8.661655 7.742307 5.762665 44 H 7.132252 2.102471 2.148144 11.956893 4.873165 45 H 4.091630 8.320671 10.051194 5.636786 7.076565 46 H 2.444194 5.663659 7.849890 5.658016 4.701793 47 H 5.835127 9.702591 11.605933 3.487271 8.848392 48 H 4.841716 7.569012 9.784016 3.491764 7.113591 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395767 3.601161 4.884311 18 C 3.663611 4.371766 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729935 4.799967 2.439699 4.669315 6.144042 21 C 4.799371 2.524884 3.396943 5.990151 5.387964 22 C 3.912727 4.484227 6.145716 4.781236 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515620 24 C 4.920591 5.483943 6.970593 5.317216 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132841 26 C 6.151603 6.644076 8.278200 6.580357 4.721849 27 C 5.190707 5.701172 6.951223 5.363702 4.109380 28 C 7.339795 7.762494 9.368955 7.652169 5.968764 29 C 6.551821 6.969504 8.214749 6.629804 5.495021 30 C 7.515408 7.907692 9.344765 7.677370 6.295498 31 C 8.888671 9.227600 10.637525 8.981035 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866750 4.219558 3.051482 35 H 2.160799 4.173320 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728330 39 H 3.727193 3.887348 2.128965 3.585343 4.897901 40 H 5.167373 5.049529 3.426718 5.667199 6.473932 41 H 5.610796 5.714736 3.426387 5.366730 6.999422 42 H 4.960714 2.863730 3.701963 6.235200 5.548602 43 H 4.950110 5.345783 7.143917 5.831278 3.498589 44 H 6.420019 4.446006 4.796294 7.181278 6.979341 45 H 6.339340 6.843890 8.563869 6.879233 4.850104 46 H 4.531403 5.076841 6.085992 4.612378 3.697329 47 H 8.283447 8.680536 10.363699 8.624444 6.868947 48 H 7.015913 7.390551 8.451726 6.966296 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417147 4.103815 6.807888 4.130215 4.723703 22 C 6.633713 7.237394 1.373183 7.994898 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865158 7.703645 1.467805 9.218403 9.079862 25 C 4.582541 4.099700 7.261284 5.181078 4.747028 26 C 9.092604 9.071438 2.508776 10.460330 10.444089 27 C 8.030594 7.448694 2.476563 9.331253 8.825808 28 C 10.275562 10.049377 3.777757 11.633848 11.432990 29 C 9.344931 8.606026 3.756578 10.625779 9.969510 30 C 10.392746 9.845531 4.267536 11.713216 11.222278 31 C 11.731308 11.053830 5.696823 13.035220 12.418190 32 H 2.754046 3.835823 4.316415 3.981576 4.806942 33 H 4.122584 4.470535 3.576213 5.447885 5.721538 34 H 2.914149 4.171972 4.665157 4.198052 5.169109 35 H 4.575885 3.812389 4.067587 5.600031 4.977796 36 H 3.399731 2.967747 5.339086 4.184388 3.826428 37 H 4.577053 4.602295 4.331060 5.543170 5.560889 38 H 3.984041 2.882580 4.847207 5.034264 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638076 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320364 4.597804 7.070784 3.958584 5.097456 43 H 7.550587 8.273167 2.218366 8.902947 9.538850 44 H 5.463951 4.625815 7.983087 5.940671 5.159619 45 H 9.235518 9.481420 2.741141 10.607369 10.829533 46 H 7.247092 6.471932 2.660819 8.502545 7.838280 47 H 11.219616 11.088378 4.657048 12.587206 12.470976 48 H 9.670094 8.673521 4.626602 10.893243 10.000723 21 22 23 24 25 21 C 0.000000 22 C 6.829429 0.000000 23 C 4.713160 8.822863 0.000000 24 C 7.815462 2.537919 9.737219 0.000000 25 C 2.086972 7.640466 5.231008 7.968326 0.000000 26 C 8.917539 3.035366 11.051381 1.402877 9.143484 27 C 7.919649 3.766436 9.657662 1.403077 7.714496 28 C 9.954405 4.416508 12.138668 2.424502 9.966857 29 C 9.068099 4.950282 10.879327 2.424609 8.669226 30 C 10.025655 5.215754 12.064660 2.800012 9.754426 31 C 11.255656 6.621429 13.323850 4.229328 10.833254 32 H 4.794827 4.236005 4.840828 5.688540 5.922406 33 H 3.252650 3.763321 6.105228 4.577671 3.887588 34 H 2.649063 4.456843 5.153438 5.924508 4.131686 35 H 6.297634 4.863582 5.741086 4.854746 6.446500 36 H 5.964917 5.804039 4.338234 6.371785 6.410814 37 H 6.875216 4.702629 5.954684 5.379264 7.495093 38 H 3.676755 5.577999 5.087419 5.513403 3.139377 39 H 4.575439 7.201775 3.376996 7.304220 4.136879 40 H 4.611766 8.511837 2.163332 9.949847 5.906654 41 H 5.541811 9.383764 2.145451 9.744811 5.234350 42 H 1.080808 6.889371 4.799785 8.197960 3.146937 43 H 7.558628 1.081069 9.793958 2.946647 8.433475 44 H 3.131877 8.475287 5.779018 8.553489 1.081059 45 H 9.109945 2.745806 11.316193 2.163446 9.561129 46 H 7.254071 4.022266 8.733379 2.146481 6.938857 47 H 10.842976 5.084528 13.140596 3.409980 10.914709 48 H 9.361516 5.891437 11.013601 3.410165 8.730232 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812781 6.127526 8.077198 7.505797 8.383891 33 H 5.690311 4.832205 6.773165 6.067622 6.938397 34 H 6.973441 6.357898 8.186578 7.667423 8.495852 35 H 6.174802 4.652535 7.111894 5.832403 6.968710 36 H 7.656770 6.333037 8.709104 7.565821 8.673105 37 H 6.516041 5.584917 7.613695 6.829628 7.754281 38 H 6.856319 5.120986 7.694554 6.191357 7.408909 39 H 8.699058 6.870086 9.567970 7.933640 9.231419 40 H 11.135134 10.169971 12.358014 11.492375 12.525597 41 H 11.131711 9.360055 12.045602 10.422531 11.726639 42 H 9.235060 8.464914 10.355023 9.672270 10.556924 43 H 2.934249 4.309067 4.265955 5.311102 5.296443 44 H 9.730952 8.148920 10.445534 8.983919 10.106342 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250144 3.316145 0.000000 34 H 9.856621 2.587000 1.779317 0.000000 35 H 8.208812 3.061827 4.260696 4.715315 0.000000 36 H 9.947946 2.505960 4.735146 4.531407 1.776323 37 H 9.061603 2.488038 4.899694 4.856965 1.774671 38 H 8.570443 4.032744 2.550152 3.470676 3.470065 39 H 10.370782 4.283731 4.506146 4.628508 3.475041 40 H 13.874473 4.519463 6.127197 4.670323 6.485315 41 H 12.857263 5.782258 6.574379 6.174248 5.530607 42 H 11.835430 4.719744 3.649635 2.548350 6.702733 43 H 6.631409 5.175814 4.582207 5.222794 5.926082 44 H 11.089795 6.855888 4.776306 5.183149 7.044045 45 H 4.584500 6.847604 5.920707 7.007361 6.632529 46 H 4.601719 5.549497 4.321308 5.839616 3.811117 47 H 2.670963 8.961079 7.676633 9.038014 8.127307 48 H 2.672964 8.032904 6.545597 8.189661 6.060261 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088299 4.639656 2.414608 0.000000 40 H 5.007024 6.211944 6.009323 4.953640 0.000000 41 H 4.482189 6.253615 4.750750 2.505188 4.301125 42 H 6.199943 7.012996 4.499764 5.237892 4.202582 43 H 6.851014 5.680484 6.555425 8.257254 9.353653 44 H 7.085197 8.241496 3.659495 4.497562 6.696780 45 H 7.966020 6.713523 7.401185 9.220215 11.194672 46 H 5.503672 4.984916 4.189140 5.838894 9.392134 47 H 9.694880 8.521756 8.734317 10.631878 13.275109 48 H 7.812999 7.251681 6.267124 7.895848 11.816507 41 42 43 44 45 41 H 0.000000 42 H 6.004477 0.000000 43 H 10.426352 7.552415 0.000000 44 H 5.442951 4.163520 9.270921 0.000000 45 H 11.588508 9.305975 2.292158 10.230891 0.000000 46 H 8.328691 7.862794 4.770701 7.345286 4.296478 47 H 13.103763 11.198914 4.726707 11.402252 2.462742 48 H 10.348069 10.056318 6.330309 8.923083 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631487 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991435441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4447951629 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3062 370. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3353 2944. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000306 -0.000000718 -0.000000618 2 9 0.000000235 -0.000000223 0.000000379 3 9 -0.000000113 0.000000910 0.000000819 4 8 -0.000000147 0.000000337 0.000000163 5 7 0.000000417 -0.000000062 0.000000748 6 7 -0.000000037 -0.000000192 -0.000000548 7 7 0.000000096 0.000000369 0.000000855 8 7 0.000000342 0.000000139 0.000001435 9 7 0.000000004 -0.000000144 -0.000001046 10 6 0.000000092 0.000000159 0.000000203 11 6 0.000000029 -0.000000059 -0.000000294 12 6 0.000000259 -0.000000278 0.000000407 13 6 0.000000107 0.000000369 0.000000403 14 6 -0.000000309 0.000000291 -0.000000517 15 6 -0.000000146 -0.000000323 -0.000000321 16 6 -0.000000193 0.000000108 0.000000454 17 6 -0.000000426 0.000000734 0.000000188 18 6 0.000000346 -0.000000471 -0.000000470 19 6 -0.000000136 0.000000359 0.000000363 20 6 -0.000000427 0.000000870 0.000000693 21 6 0.000000190 -0.000000011 0.000001201 22 6 0.000000220 -0.000000834 -0.000000716 23 6 -0.000000196 0.000000717 0.000000642 24 6 0.000000080 -0.000000398 -0.000000827 25 6 0.000000373 0.000000136 0.000001406 26 6 -0.000000108 -0.000000783 -0.000000916 27 6 -0.000000050 -0.000000121 -0.000000417 28 6 0.000000108 -0.000000698 -0.000000936 29 6 -0.000000236 -0.000000033 -0.000000605 30 6 0.000000054 -0.000000218 -0.000001052 31 6 -0.000000453 -0.000000384 -0.000000725 32 1 -0.000000015 -0.000000178 -0.000000284 33 1 0.000000241 -0.000000283 0.000000328 34 1 0.000000301 -0.000000421 0.000000407 35 1 -0.000000384 0.000000438 -0.000000544 36 1 -0.000000409 0.000000477 -0.000000439 37 1 -0.000000344 0.000000184 -0.000000856 38 1 -0.000000099 0.000000442 0.000000486 39 1 -0.000000310 0.000000858 0.000000416 40 1 0.000000101 0.000000197 0.000000560 41 1 -0.000000422 0.000001197 0.000000718 42 1 0.000000466 -0.000000358 0.000001143 43 1 0.000000356 -0.000001097 -0.000000809 44 1 0.000000157 0.000000511 0.000001578 45 1 0.000000293 -0.000001001 -0.000001028 46 1 -0.000000150 0.000000150 -0.000000425 47 1 0.000000216 -0.000000909 -0.000001089 48 1 -0.000000283 0.000000246 -0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001578 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000059 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 56 DE= -9.09D-13 DEPred=-1.39D-12 R= 6.56D-01 Trust test= 6.56D-01 RLast= 1.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00178 0.00301 0.00365 0.00489 0.00539 Eigenvalues --- 0.00825 0.01007 0.01285 0.01379 0.01511 Eigenvalues --- 0.01815 0.01861 0.01880 0.02041 0.02060 Eigenvalues --- 0.02122 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02175 0.02196 0.02199 0.02204 0.02223 Eigenvalues --- 0.02242 0.02244 0.02254 0.02265 0.02304 Eigenvalues --- 0.02461 0.02481 0.02512 0.02825 0.03985 Eigenvalues --- 0.04693 0.04920 0.05084 0.05495 0.05647 Eigenvalues --- 0.05679 0.05701 0.05900 0.06551 0.06585 Eigenvalues --- 0.07495 0.07941 0.08316 0.09224 0.12402 Eigenvalues --- 0.14681 0.14957 0.15859 0.15920 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16009 Eigenvalues --- 0.16049 0.16082 0.16176 0.16562 0.16927 Eigenvalues --- 0.17325 0.19407 0.20309 0.21858 0.22245 Eigenvalues --- 0.22635 0.22793 0.23400 0.23841 0.24066 Eigenvalues --- 0.24525 0.24644 0.24814 0.24979 0.25003 Eigenvalues --- 0.25144 0.25440 0.25867 0.26211 0.27456 Eigenvalues --- 0.27890 0.28865 0.29585 0.31460 0.31830 Eigenvalues --- 0.32866 0.33149 0.34231 0.34441 0.34467 Eigenvalues --- 0.34556 0.34627 0.34740 0.34886 0.35333 Eigenvalues --- 0.35351 0.35401 0.35409 0.35468 0.35531 Eigenvalues --- 0.35562 0.35899 0.35969 0.36048 0.36235 Eigenvalues --- 0.37023 0.41064 0.41619 0.42376 0.42718 Eigenvalues --- 0.42906 0.44748 0.45244 0.45386 0.45965 Eigenvalues --- 0.46483 0.46746 0.47062 0.47435 0.47622 Eigenvalues --- 0.48177 0.49388 0.49637 0.50236 0.52211 Eigenvalues --- 0.52815 0.53791 0.54984 0.56238 0.60605 Eigenvalues --- 0.64774 0.65261 1.26517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-4.75912867D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77683710D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95711 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 -0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00001 -0.00001 3.12486 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75877 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00001 -0.00001 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00001 -0.00001 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00001 -0.00001 -0.20051 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00001 0.00001 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 -0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04498 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00001 0.00001 1.88658 D64 -1.23761 0.00000 0.00000 0.00001 0.00001 -1.23761 D65 -2.23446 0.00000 0.00000 0.00001 0.00001 -2.23445 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00001 0.00001 -0.14731 D68 3.01168 0.00000 0.00000 0.00001 0.00001 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 0.00001 0.00001 -3.12475 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95824 0.00000 0.00000 0.00007 0.00007 -2.95817 D90 0.18621 0.00000 0.00000 0.00007 0.00007 0.18628 D91 0.20051 0.00000 0.00000 0.00008 0.00008 0.20058 D92 -2.93823 0.00000 0.00000 0.00008 0.00008 -2.93815 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 0.00000 0.00000 -0.00001 -0.00001 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01172 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.542223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748109 -1.666341 2.622489 2 9 0 -3.555396 -0.966397 1.769303 3 9 0 -6.962340 -0.892114 -1.447320 4 8 0 -0.771059 0.250095 -1.225941 5 7 0 -2.107283 1.983599 0.748210 6 7 0 1.548475 -1.080829 0.259659 7 7 0 -1.831393 2.689219 -0.369686 8 7 0 -3.692633 3.487777 0.625248 9 7 0 8.589014 0.983246 -1.724624 10 6 0 -1.492578 -0.226756 -0.115883 11 6 0 -0.878226 -1.597558 0.293018 12 6 0 -1.353529 0.788757 1.046287 13 6 0 -2.971504 -0.419546 -0.464814 14 6 0 -0.803508 -2.546909 -0.904037 15 6 0 0.481440 -1.427268 0.908644 16 6 0 -3.932298 -0.775418 0.481632 17 6 0 -3.422680 -0.232990 -1.772408 18 6 0 2.645160 -0.978012 1.082928 19 6 0 -5.275447 -0.939928 0.183836 20 6 0 -4.760324 -0.388442 -2.123515 21 6 0 -3.225105 2.461887 1.316256 22 6 0 2.398286 -1.257583 2.404490 23 6 0 -5.667546 -0.739285 -1.133395 24 6 0 3.930254 -0.573915 0.500100 25 6 0 -2.810308 3.580027 -0.396390 26 6 0 5.129173 -0.655912 1.223932 27 6 0 3.962940 -0.088681 -0.815994 28 6 0 6.328596 -0.255271 0.657040 29 6 0 5.157625 0.313184 -1.393400 30 6 0 6.348403 0.233667 -0.657666 31 6 0 7.583531 0.646748 -1.246540 32 1 0 -1.543338 -2.020634 1.053529 33 1 0 -0.298601 1.051326 1.156134 34 1 0 -1.723736 0.385141 1.987493 35 1 0 -0.125570 -2.143530 -1.657488 36 1 0 -1.792204 -2.676847 -1.352149 37 1 0 -0.433345 -3.525594 -0.587613 38 1 0 -0.968632 1.203495 -1.299710 39 1 0 -2.689899 0.035154 -2.525502 40 1 0 -5.988763 -1.212158 0.953041 41 1 0 -5.102128 -0.241742 -3.142304 42 1 0 -3.647407 2.040633 2.217562 43 1 0 3.080208 -1.234539 3.243037 44 1 0 -2.879185 4.322334 -1.179285 45 1 0 5.130944 -1.048502 2.236074 46 1 0 3.033747 -0.030946 -1.373090 47 1 0 7.253826 -0.322725 1.220333 48 1 0 5.177828 0.690904 -2.410745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559716 4.266599 6.299651 0.000000 5 N 4.998825 3.441241 6.054887 2.947508 0.000000 6 N 2.562494 5.323685 8.682360 3.059184 4.795203 7 N 5.880292 4.572853 6.349319 2.794066 1.350446 8 N 7.090423 4.600801 5.845508 4.737624 2.188837 9 N 9.348662 12.786528 15.666476 9.401976 11.023900 10 C 3.819917 2.890711 5.668661 1.407198 2.451569 11 C 2.841853 3.121701 6.367328 2.394272 3.813458 12 C 3.595664 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952125 4.149415 6.400368 2.815653 4.995523 15 C 1.750865 4.153213 7.826035 2.989775 4.285002 16 C 5.223334 1.355221 3.593832 3.736430 3.318722 17 C 6.226162 3.619284 3.615151 2.750107 3.605142 18 C 2.538276 6.238440 9.935471 4.302287 5.609714 19 C 6.538955 2.339441 2.347033 4.867560 4.347735 20 C 7.382439 4.115813 2.357923 4.138551 4.572965 21 C 5.876643 3.473827 5.731806 4.168588 1.341999 22 C 1.713969 5.994546 10.128738 5.049541 5.792122 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602622 11.069882 5.075485 6.561577 25 C 7.021420 5.090713 6.192243 3.991884 2.086369 26 C 4.708571 8.707213 12.385316 6.452555 7.717488 27 C 4.964606 7.998720 10.972959 4.763777 6.602173 28 C 6.082429 9.971766 13.471558 7.362480 8.728396 29 C 6.284084 9.357176 12.179869 5.931384 7.756009 30 C 6.762599 10.267208 13.381585 7.142125 8.748565 31 C 8.187964 11.652177 14.628424 8.364027 9.983891 32 H 2.799622 2.381622 6.073993 3.308868 4.055261 33 H 3.260599 3.879935 7.413525 2.557238 2.075299 34 H 3.274418 2.286754 6.393145 3.354398 2.058640 35 H 4.394226 4.989212 6.953534 2.516412 5.171825 36 H 4.824112 3.972146 5.470342 3.102524 5.121577 37 H 3.893251 4.674585 7.092397 3.844131 5.910813 38 H 5.154299 4.562742 6.351213 0.976446 2.469629 39 H 6.420030 4.494167 4.502894 2.327446 3.853968 40 H 6.955485 2.578363 2.609984 5.840426 5.031968 41 H 8.335922 5.200134 2.599296 4.761566 5.390487 42 H 5.764216 3.041650 5.746403 4.830850 2.129373 43 H 2.451575 6.802575 11.089160 6.083433 6.594743 44 H 7.967118 6.092792 6.628308 4.585794 3.127419 45 H 4.443004 8.699259 12.642759 6.964592 7.987447 46 H 4.885008 7.359790 10.033388 3.818009 5.915108 47 H 6.789381 10.842276 14.475494 8.408993 9.652585 48 H 7.107211 9.822863 12.280790 6.081721 8.045055 6 7 8 9 10 6 N 0.000000 7 N 5.102239 0.000000 8 N 6.962402 2.256502 0.000000 9 N 7.600458 10.645707 12.752781 0.000000 10 C 3.180956 2.946544 4.380328 10.280596 0.000000 11 C 2.481331 4.441188 5.821674 10.017987 1.556832 12 C 3.540589 2.417661 3.596303 10.323271 1.549594 13 C 4.625189 3.312601 4.120126 11.713263 1.531712 14 C 3.005895 5.362752 6.863176 10.067513 2.545410 15 C 1.296058 4.891706 6.454524 8.858748 2.527377 16 C 5.493762 4.140320 4.272340 12.835252 2.571047 17 C 5.436958 3.610973 4.434606 12.073205 2.543502 18 C 1.375158 5.966422 7.766619 6.859904 4.372918 19 C 6.825798 5.033747 4.722787 14.126715 3.861158 20 C 6.779371 4.596363 4.870394 13.425552 3.838605 21 C 6.037740 2.199207 1.322319 12.288479 3.504493 22 C 2.313810 6.415877 7.923601 7.771486 4.749075 23 C 7.357189 5.201342 4.986097 14.372410 4.327629 24 C 2.446966 6.678408 8.638368 5.392420 5.468735 25 C 6.415058 1.323830 1.353053 11.766563 4.038155 26 C 3.732529 7.885366 9.764878 4.832320 6.769554 27 C 2.823301 6.441290 8.571817 4.834790 5.501991 28 C 4.867136 8.735537 10.697497 3.509378 7.859325 29 C 4.207355 7.452510 9.616655 3.511854 6.793290 30 C 5.060503 8.545276 10.632851 2.592412 7.873152 31 C 6.455622 9.673746 11.778240 1.163095 9.187881 32 H 3.327578 4.928614 5.928364 10.927304 2.141985 33 H 2.959973 2.712982 4.211602 9.343077 2.162661 34 H 3.980182 3.297977 3.919008 10.976809 2.202736 35 H 2.758118 5.284291 7.046023 9.258791 2.814121 36 H 4.037986 5.455404 6.747172 11.013841 2.760629 37 H 3.259195 6.373847 7.828242 10.150142 3.496689 38 H 3.739732 1.953632 4.042721 9.569621 1.929141 39 H 5.192914 3.525427 4.780513 11.346989 2.703412 40 H 7.570204 5.852698 5.241092 14.983366 4.725388 41 H 7.517177 5.193809 5.485475 13.818747 4.710446 42 H 6.369781 3.226828 2.152147 12.899181 3.902474 43 H 3.357138 7.250618 8.661666 7.742297 5.762668 44 H 7.132244 2.102471 2.148144 11.956859 4.873164 45 H 4.091618 8.320738 10.051274 5.636787 7.076582 46 H 2.444209 5.663542 7.849775 5.658016 4.701759 47 H 5.835121 9.702637 11.605991 3.487271 8.848405 48 H 4.841724 7.568908 9.783907 3.491764 7.113565 11 12 13 14 15 11 C 0.000000 12 C 2.547121 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488072 0.000000 16 C 3.168413 3.068473 1.394822 3.853256 4.482001 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371765 5.852718 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874843 5.822766 20 C 4.729934 4.799968 2.439700 4.669314 6.144041 21 C 4.799369 2.524884 3.396937 5.990147 5.387963 22 C 3.912727 4.484233 6.145719 4.781233 2.437344 23 C 5.070392 5.069188 2.796047 5.194129 6.515618 24 C 4.920590 5.483936 6.970592 5.317218 3.576232 25 C 5.569165 3.463338 4.003405 6.467170 6.132840 26 C 6.151597 6.644099 8.278206 6.580336 4.721844 27 C 5.190714 5.701126 6.951210 5.363736 4.109384 28 C 7.339791 7.762509 9.368960 7.652155 5.968761 29 C 6.551827 6.969460 8.214737 6.629835 5.495024 30 C 7.515408 7.907676 9.344761 7.677378 6.295498 31 C 8.888672 9.227582 10.637521 8.981045 7.706235 32 H 1.095328 2.815805 2.628404 2.157864 2.114900 33 H 2.845614 1.092650 3.454757 4.176904 2.610200 34 H 2.741756 1.088957 2.866750 4.219559 3.051482 35 H 2.160799 4.173319 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413266 2.709762 3.774831 3.728331 39 H 3.727192 3.887348 2.128965 3.585341 4.897901 40 H 5.167373 5.049529 3.426718 5.667201 6.473930 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960712 2.863731 3.701954 6.235197 5.548602 43 H 4.950111 5.345789 7.143920 5.831277 3.498589 44 H 6.420018 4.446005 4.796293 7.181274 6.979339 45 H 6.339326 6.843939 8.563880 6.879189 4.850094 46 H 4.531416 5.076760 6.085969 4.612440 3.697337 47 H 8.283440 8.680567 10.363709 8.624417 6.868942 48 H 7.015924 7.390485 8.451708 6.966346 6.128707 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747346 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417142 4.103808 6.807889 4.130209 4.723695 22 C 6.633714 7.237397 1.373183 7.994898 8.514924 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865155 7.703645 1.467804 9.218401 9.079862 25 C 4.582541 4.099697 7.261283 5.181078 4.747027 26 C 9.092609 9.071444 2.508775 10.460333 10.444093 27 C 8.030581 7.448687 2.476562 9.331242 8.825803 28 C 10.275566 10.049382 3.777756 11.633851 11.432994 29 C 9.344918 8.606020 3.756577 10.625769 9.969506 30 C 10.392741 9.845531 4.267534 11.713213 11.222279 31 C 11.731302 11.053830 5.696822 13.035215 12.418191 32 H 2.754045 3.835821 4.316415 3.981574 4.806939 33 H 4.122584 4.470536 3.576213 5.447885 5.721538 34 H 2.914148 4.171972 4.665155 4.198052 5.169109 35 H 4.575887 3.812388 4.067586 5.600032 4.977797 36 H 3.399734 2.967745 5.339085 4.184390 3.826427 37 H 4.577055 4.602294 4.331059 5.543172 5.560888 38 H 3.984042 2.882582 4.847208 5.034266 4.194025 39 H 3.353124 1.084445 6.519979 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320355 4.597795 7.070785 3.958574 5.097445 43 H 7.550588 8.273170 2.218365 8.902947 9.538852 44 H 5.463952 4.625814 7.983086 5.940672 5.159619 45 H 9.235529 9.481427 2.741138 10.607377 10.829537 46 H 7.247070 6.471918 2.660819 8.502528 7.838271 47 H 11.219624 11.088387 4.657047 12.587213 12.470983 48 H 9.670074 8.673511 4.626601 10.893228 10.000717 21 22 23 24 25 21 C 0.000000 22 C 6.829439 0.000000 23 C 4.713153 8.822863 0.000000 24 C 7.815456 2.537918 9.737218 0.000000 25 C 2.086972 7.640475 5.231008 7.968318 0.000000 26 C 8.917575 3.035369 11.051384 1.402877 9.143521 27 C 7.919588 3.766429 9.657655 1.403077 7.714427 28 C 9.954431 4.416508 12.138672 2.424502 9.966884 29 C 9.068038 4.950275 10.879321 2.424609 8.669155 30 C 10.025637 5.215750 12.064659 2.800010 9.754403 31 C 11.255633 6.621424 13.323849 4.229327 10.833226 32 H 4.794827 4.236005 4.840826 5.688540 5.922406 33 H 3.252652 3.763330 6.105228 4.577663 3.887587 34 H 2.649064 4.456848 5.153438 5.924502 4.131687 35 H 6.297629 4.863580 5.741087 4.854749 6.446495 36 H 5.964912 5.804037 4.338235 6.371787 6.410810 37 H 6.875214 4.702625 5.954684 5.379268 7.495090 38 H 3.676751 5.578005 5.087421 5.513400 3.139373 39 H 4.575432 7.201779 3.376996 7.304222 4.136876 40 H 4.611760 8.511836 2.163332 9.949844 5.906655 41 H 5.541803 9.383767 2.145451 9.744813 5.234348 42 H 1.080808 6.889382 4.799773 8.197955 3.146937 43 H 7.558638 1.081069 9.793959 2.946643 8.433484 44 H 3.131877 8.475295 5.779019 8.553481 1.081059 45 H 9.110019 2.745814 11.316198 2.163445 9.561204 46 H 7.253966 4.022258 8.733368 2.146481 6.938736 47 H 10.843028 5.084530 13.140602 3.409980 10.914763 48 H 9.361421 5.891429 11.013592 3.410165 8.730119 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428707 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719530 2.451961 2.453131 1.429318 32 H 6.812775 6.127533 8.077193 7.505803 8.383892 33 H 5.690341 4.832146 6.773184 6.067568 6.938379 34 H 6.973462 6.357856 8.186591 7.667382 8.495836 35 H 6.174780 4.652573 7.111879 5.832439 6.968719 36 H 7.656750 6.333067 8.709090 7.565851 8.673113 37 H 6.516009 5.584966 7.613673 6.829674 7.754293 38 H 6.856339 5.120947 7.694569 6.191321 7.408899 39 H 8.699064 6.870081 9.567976 7.933636 9.231421 40 H 11.135137 10.169959 12.358016 11.492363 12.525592 41 H 11.131715 9.360054 12.045607 10.422531 11.726642 42 H 9.235096 8.464858 10.355049 9.672213 10.556907 43 H 2.934255 4.309053 4.265955 5.311088 5.296434 44 H 9.730990 8.148847 10.445562 8.983843 10.106318 45 H 1.085615 3.405966 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151672 3.401293 47 H 2.150622 3.877026 1.085311 3.410284 2.157833 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250123 3.316148 0.000000 34 H 9.856603 2.587004 1.779317 0.000000 35 H 8.208823 3.061827 4.260694 4.715315 0.000000 36 H 9.947957 2.505960 4.735146 4.531409 1.776324 37 H 9.061618 2.488038 4.899694 4.856967 1.774671 38 H 8.570431 4.032745 2.550150 3.470675 3.470063 39 H 10.370784 4.283729 4.506146 4.628508 3.475039 40 H 13.874468 4.519462 6.127197 4.670322 6.485317 41 H 12.857266 5.782255 6.574380 6.174248 5.530607 42 H 11.835408 4.719743 3.649638 2.548352 6.702728 43 H 6.631400 5.175815 4.582214 5.222799 5.926080 44 H 11.089765 6.855888 4.776305 5.183149 7.044038 45 H 4.584501 6.847590 5.920769 7.007407 6.632484 46 H 4.601719 5.549509 4.321207 5.839546 3.811192 47 H 2.670963 8.961072 7.676671 9.038043 8.127279 48 H 2.672963 8.032914 6.545518 8.189601 6.060317 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967124 4.812265 0.000000 39 H 3.088295 4.639653 2.414611 0.000000 40 H 5.007027 6.211946 6.009324 4.953640 0.000000 41 H 4.482187 6.253613 4.750753 2.505188 4.301126 42 H 6.199939 7.012994 4.499760 5.237884 4.202572 43 H 6.851013 5.680481 6.555430 8.257257 9.353652 44 H 7.085193 8.241492 3.659491 4.497560 6.696783 45 H 7.965979 6.713456 7.401221 9.220222 11.194679 46 H 5.503729 4.985004 4.189065 5.838882 9.392116 47 H 9.694854 8.521715 8.734344 10.631887 13.275115 48 H 7.813048 7.251753 6.267066 7.895841 11.816490 41 42 43 44 45 41 H 0.000000 42 H 6.004466 0.000000 43 H 10.426354 7.552427 0.000000 44 H 5.442951 4.163520 9.270929 0.000000 45 H 11.588511 9.306049 2.292183 10.230969 0.000000 46 H 8.328687 7.862700 4.770684 7.345160 4.296477 47 H 13.103769 11.198964 4.726714 11.402309 2.462744 48 H 10.348068 10.056230 6.330292 8.922961 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4995930130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4452445851 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 894. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2824 2629. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 894. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 2392 896. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000230 -0.000000844 -0.000000392 2 9 0.000000141 -0.000000181 0.000000111 3 9 -0.000000472 0.000000879 0.000000734 4 8 -0.000000117 0.000000398 0.000000275 5 7 -0.000000041 -0.000000156 0.000001122 6 7 -0.000000069 -0.000000135 -0.000000476 7 7 0.000000292 0.000000045 0.000001071 8 7 0.000000533 -0.000000060 0.000001564 9 7 -0.000000398 -0.000000296 -0.000000837 10 6 -0.000000177 0.000000091 0.000000059 11 6 -0.000000279 0.000000105 -0.000000229 12 6 0.000000239 -0.000000114 0.000000438 13 6 -0.000000407 0.000000278 0.000000271 14 6 -0.000000283 0.000000252 -0.000000597 15 6 0.000000350 -0.000000271 -0.000000598 16 6 0.000000342 0.000000234 0.000000192 17 6 -0.000000035 0.000000678 0.000000851 18 6 -0.000000319 -0.000000590 -0.000000838 19 6 0.000000164 0.000000313 0.000000797 20 6 -0.000000121 0.000000964 0.000000470 21 6 0.000000590 -0.000000079 0.000000948 22 6 0.000000270 -0.000000818 -0.000000553 23 6 -0.000000313 0.000000696 0.000000604 24 6 -0.000000013 -0.000000515 -0.000000482 25 6 -0.000000123 0.000000606 0.000001331 26 6 0.000000644 -0.000000633 -0.000000869 27 6 -0.000000196 -0.000000014 -0.000000908 28 6 0.000000080 -0.000000536 -0.000001206 29 6 0.000000179 -0.000000028 -0.000000627 30 6 -0.000000126 -0.000000449 -0.000000525 31 6 0.000000064 -0.000000186 -0.000001029 32 1 0.000000057 -0.000000142 -0.000000310 33 1 0.000000310 -0.000000318 0.000000368 34 1 0.000000351 -0.000000378 0.000000289 35 1 -0.000000410 0.000000415 -0.000000503 36 1 -0.000000352 0.000000481 -0.000000419 37 1 -0.000000335 0.000000145 -0.000000834 38 1 -0.000000085 0.000000371 0.000000426 39 1 -0.000000404 0.000000855 0.000000414 40 1 -0.000000019 0.000000177 0.000000555 41 1 -0.000000516 0.000001205 0.000000628 42 1 0.000000556 -0.000000294 0.000000946 43 1 0.000000425 -0.000001107 -0.000000647 44 1 0.000000214 0.000000516 0.000001533 45 1 0.000000186 -0.000000967 -0.000000946 46 1 -0.000000289 0.000000068 -0.000000438 47 1 -0.000000004 -0.000000853 -0.000001186 48 1 -0.000000316 0.000000191 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001564 RMS 0.000000557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000095 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 57 DE= -1.36D-12 DEPred=-2.54D-11 R= 5.37D-02 Trust test= 5.37D-02 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00101 0.00357 0.00369 0.00500 0.00540 Eigenvalues --- 0.00826 0.01006 0.01347 0.01390 0.01511 Eigenvalues --- 0.01815 0.01860 0.01884 0.02042 0.02060 Eigenvalues --- 0.02122 0.02128 0.02144 0.02163 0.02170 Eigenvalues --- 0.02175 0.02196 0.02200 0.02204 0.02223 Eigenvalues --- 0.02242 0.02244 0.02254 0.02265 0.02328 Eigenvalues --- 0.02475 0.02488 0.02520 0.02823 0.03986 Eigenvalues --- 0.04710 0.04924 0.05088 0.05506 0.05650 Eigenvalues --- 0.05682 0.05701 0.05910 0.06560 0.06619 Eigenvalues --- 0.07509 0.07947 0.08332 0.09231 0.12417 Eigenvalues --- 0.14688 0.15065 0.15890 0.15935 0.16000 Eigenvalues --- 0.16001 0.16002 0.16007 0.16009 0.16013 Eigenvalues --- 0.16047 0.16082 0.16222 0.16596 0.16937 Eigenvalues --- 0.17366 0.19423 0.20353 0.21899 0.22301 Eigenvalues --- 0.22667 0.22910 0.23440 0.23894 0.24081 Eigenvalues --- 0.24536 0.24671 0.24815 0.24998 0.25024 Eigenvalues --- 0.25166 0.25444 0.25869 0.26219 0.27476 Eigenvalues --- 0.27931 0.28936 0.29609 0.31529 0.31896 Eigenvalues --- 0.32868 0.33207 0.34238 0.34442 0.34467 Eigenvalues --- 0.34553 0.34629 0.34738 0.34891 0.35335 Eigenvalues --- 0.35351 0.35410 0.35433 0.35470 0.35530 Eigenvalues --- 0.35563 0.35903 0.35981 0.36036 0.36250 Eigenvalues --- 0.37048 0.41031 0.41690 0.42433 0.42826 Eigenvalues --- 0.42884 0.44710 0.45378 0.45413 0.45998 Eigenvalues --- 0.46479 0.46853 0.47043 0.47440 0.47618 Eigenvalues --- 0.48228 0.49393 0.49698 0.50292 0.52199 Eigenvalues --- 0.52795 0.53794 0.55050 0.56243 0.60636 Eigenvalues --- 0.64701 0.65466 1.26582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.03689063D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41979 0.58021 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 -0.00000 0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 -0.00000 0.00000 -0.00000 1.84522 R7 2.55197 0.00000 -0.00000 0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 -0.00000 0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 -0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 -0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 -0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 -0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 -0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 -0.00000 0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 -0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 -0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 -0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 -0.00000 0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 -0.00000 0.00000 2.62987 R31 2.04930 -0.00000 -0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 0.00000 -0.00000 0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 -0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 -0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 -0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 -0.00000 -0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 -0.00000 0.00000 0.00000 1.86160 A3 2.09053 0.00000 0.00000 -0.00000 0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95711 -0.00000 0.00000 -0.00000 0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 -0.00000 0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 -0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 -0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 0.00000 -0.00000 1.85755 A18 1.92501 -0.00000 -0.00000 -0.00000 -0.00000 1.92501 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 -0.00000 -0.00000 -0.00000 1.88478 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 -0.00000 0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 -0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 -0.00000 0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 -0.00000 0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 0.00000 1.89491 A36 1.98368 0.00000 -0.00000 0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 -0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 0.00000 2.05467 A44 2.09660 -0.00000 -0.00000 0.00000 -0.00000 2.09660 A45 2.00156 0.00000 -0.00000 0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 -0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 -0.00000 0.00000 2.11215 A50 2.12185 -0.00000 -0.00000 0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 -0.00000 0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 -0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 -0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 -0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 -0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 -0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 -0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 0.00000 2.08067 A65 2.07634 -0.00000 -0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 -0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 -0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 0.00000 2.09853 A71 2.07661 0.00000 -0.00000 0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 0.00000 2.10711 A73 2.07157 -0.00000 -0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 -0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 -0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 -0.00000 0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 0.00000 2.09596 A84 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 -0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D3 -0.00480 -0.00000 -0.00000 -0.00000 -0.00000 -0.00480 D4 3.12486 -0.00000 0.00000 -0.00000 0.00000 3.12487 D5 -2.84284 0.00000 -0.00000 -0.00000 -0.00000 -2.84284 D6 -0.75877 -0.00000 -0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00361 D9 0.01504 0.00000 -0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01687 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00001 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00001 -2.27057 D15 -0.20051 0.00000 0.00000 0.00000 0.00001 -0.20050 D16 -0.02250 -0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 0.00000 -0.00000 -0.00000 -0.00000 3.12512 D18 -2.99059 -0.00000 -0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 -0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 -0.00000 0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 -0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 D23 -3.12614 0.00000 -0.00000 0.00000 -0.00000 -3.12614 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 0.00000 -0.00000 0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 -0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 -0.00000 0.00000 -0.00000 -0.91612 D31 1.23793 -0.00000 -0.00000 0.00000 -0.00000 1.23793 D32 -2.99482 -0.00000 -0.00000 0.00000 -0.00000 -2.99482 D33 -2.98587 0.00000 -0.00000 0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 -0.00000 0.00000 -0.00000 -0.83182 D35 1.21861 -0.00000 -0.00000 0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 -0.00000 0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 -0.00000 0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 -0.00000 0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 -0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 -0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 -0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 -0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 0.00000 0.00000 -0.00000 0.00000 1.21289 D48 -3.04497 -0.00000 -0.00000 0.00000 -0.00000 -3.04498 D49 0.08918 -0.00000 -0.00000 0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 -0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 -0.00000 0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04855 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 -0.00001 0.00000 -0.00000 1.88658 D64 -1.23761 -0.00000 -0.00000 0.00000 -0.00000 -1.23761 D65 -2.23445 -0.00000 -0.00000 0.00000 -0.00000 -2.23446 D66 0.92455 0.00000 -0.00000 0.00000 -0.00000 0.92455 D67 -0.14731 -0.00000 -0.00000 0.00000 -0.00000 -0.14732 D68 3.01169 0.00000 -0.00000 0.00000 -0.00000 3.01169 D69 -0.00364 -0.00000 -0.00000 0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 -0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 -0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 0.00000 0.01663 D75 0.00258 0.00000 -0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 -0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 -0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 -0.00000 0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 -0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 -0.00000 0.00000 0.00000 0.00368 D86 -3.12475 0.00000 -0.00000 0.00000 -0.00000 -3.12476 D87 3.12871 0.00000 0.00000 -0.00000 0.00000 3.12872 D88 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D89 -2.95817 -0.00000 -0.00004 -0.00000 -0.00004 -2.95821 D90 0.18628 -0.00000 -0.00004 -0.00000 -0.00004 0.18624 D91 0.20058 -0.00000 -0.00004 0.00000 -0.00004 0.20054 D92 -2.93815 -0.00000 -0.00004 0.00000 -0.00004 -2.93819 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 -0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00001 -0.00000 -0.00001 0.02616 D103 0.00902 0.00000 -0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 -0.00000 -0.00000 -0.00001 -3.11828 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 -0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D108 3.13730 -0.00000 0.00000 -0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12314 D112 -0.01172 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D116 0.00011 0.00000 -0.00000 0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 -0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 -0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.508870D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666345 2.622484 2 9 0 -3.555397 -0.966407 1.769297 3 9 0 -6.962339 -0.892108 -1.447328 4 8 0 -0.771059 0.250102 -1.225938 5 7 0 -2.107286 1.983596 0.748222 6 7 0 1.548476 -1.080829 0.259656 7 7 0 -1.831398 2.689220 -0.369671 8 7 0 -3.692633 3.487777 0.625272 9 7 0 8.589016 0.983232 -1.724631 10 6 0 -1.492579 -0.226755 -0.115883 11 6 0 -0.878226 -1.597558 0.293012 12 6 0 -1.353531 0.788752 1.046292 13 6 0 -2.971504 -0.419544 -0.464816 14 6 0 -0.803507 -2.546904 -0.904046 15 6 0 0.481440 -1.427270 0.908640 16 6 0 -3.932298 -0.775421 0.481627 17 6 0 -3.422679 -0.232980 -1.772409 18 6 0 2.645159 -0.978011 1.082927 19 6 0 -5.275447 -0.939931 0.183829 20 6 0 -4.760322 -0.388431 -2.123519 21 6 0 -3.225105 2.461882 1.316273 22 6 0 2.398284 -1.257585 2.404487 23 6 0 -5.667546 -0.739280 -1.133402 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810311 3.580031 -0.396368 26 6 0 5.129166 -0.655865 1.223948 27 6 0 3.962948 -0.088729 -0.816013 28 6 0 6.328589 -0.255227 0.657054 29 6 0 5.157634 0.313133 -1.393420 30 6 0 6.348405 0.233661 -0.657670 31 6 0 7.583533 0.646737 -1.246545 32 1 0 -1.543337 -2.020638 1.053522 33 1 0 -0.298603 1.051321 1.156142 34 1 0 -1.723738 0.385131 1.987496 35 1 0 -0.125569 -2.143523 -1.657495 36 1 0 -1.792202 -2.676841 -1.352159 37 1 0 -0.433343 -3.525591 -0.587626 38 1 0 -0.968633 1.203502 -1.299703 39 1 0 -2.689897 0.035168 -2.525502 40 1 0 -5.988763 -1.212165 0.953032 41 1 0 -5.102126 -0.241726 -3.142307 42 1 0 -3.647405 2.040625 2.217578 43 1 0 3.080204 -1.234544 3.243036 44 1 0 -2.879188 4.322342 -1.179260 45 1 0 5.130932 -1.048413 2.236105 46 1 0 3.033761 -0.031028 -1.373121 47 1 0 7.253814 -0.322645 1.220361 48 1 0 5.177842 0.690814 -2.410779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559713 4.266599 6.299651 0.000000 5 N 4.998820 3.441241 6.054887 2.947509 0.000000 6 N 2.562494 5.323686 8.682360 3.059184 4.795205 7 N 5.880288 4.572852 6.349316 2.794067 1.350446 8 N 7.090417 4.600803 5.845515 4.737627 2.188837 9 N 9.348664 12.786532 15.666475 9.401977 11.023911 10 C 3.819915 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595660 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952127 4.149414 6.400368 2.815654 4.995524 15 C 1.750865 4.153214 7.826036 2.989775 4.285002 16 C 5.223333 1.355221 3.593832 3.736430 3.318722 17 C 6.226161 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238440 9.935471 4.302286 5.609713 19 C 6.538955 2.339440 2.347033 4.867560 4.347734 20 C 7.382439 4.115813 2.357923 4.138551 4.572965 21 C 5.876637 3.473830 5.731812 4.168591 1.341998 22 C 1.713969 5.994545 10.128737 5.049539 5.792118 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602624 11.069882 5.075485 6.561578 25 C 7.021415 5.090713 6.192243 3.991886 2.086369 26 C 4.708572 8.707209 12.385315 6.452547 7.717467 27 C 4.964608 7.998729 10.972961 4.763787 6.602204 28 C 6.082430 9.971763 13.471556 7.362474 8.728381 29 C 6.284086 9.357185 12.179871 5.931393 7.756039 30 C 6.762600 10.267211 13.381585 7.142126 8.748572 31 C 8.187966 11.652181 14.628423 8.364027 9.983900 32 H 2.799622 2.381622 6.073994 3.308868 4.055260 33 H 3.260594 3.879935 7.413525 2.557238 2.075300 34 H 3.274414 2.286754 6.393145 3.354398 2.058640 35 H 4.394227 4.989211 6.953534 2.516414 5.171826 36 H 4.824113 3.972144 5.470342 3.102525 5.121577 37 H 3.893253 4.674583 7.092397 3.844132 5.910813 38 H 5.154296 4.562742 6.351211 0.976446 2.469630 39 H 6.420029 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031968 41 H 8.335922 5.200134 2.599296 4.761566 5.390486 42 H 5.764209 3.041655 5.746412 4.830853 2.129372 43 H 2.451574 6.802574 11.089160 6.083431 6.594739 44 H 7.967114 6.092792 6.628308 4.585796 3.127419 45 H 4.443004 8.699250 12.642758 6.964581 7.987407 46 H 4.885011 7.359805 10.033393 3.818029 5.915164 47 H 6.789381 10.842269 14.475491 8.408983 9.652556 48 H 7.107214 9.822876 12.280793 6.081735 8.045102 6 7 8 9 10 6 N 0.000000 7 N 5.102242 0.000000 8 N 6.962404 2.256502 0.000000 9 N 7.600457 10.645719 12.752792 0.000000 10 C 3.180957 2.946543 4.380331 10.280598 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540590 2.417661 3.596303 10.323279 1.549594 13 C 4.625190 3.312599 4.120131 11.713264 1.531712 14 C 3.005894 5.362752 6.863180 10.067508 2.545410 15 C 1.296058 4.891706 6.454524 8.858748 2.527377 16 C 5.493763 4.140318 4.272345 12.835254 2.571047 17 C 5.436958 3.610970 4.434612 12.073205 2.543502 18 C 1.375158 5.966422 7.766616 6.859905 4.372917 19 C 6.825799 5.033744 4.722792 14.126717 3.861158 20 C 6.779371 4.596360 4.870401 13.425551 3.838605 21 C 6.037741 2.199207 1.322319 12.288489 3.504495 22 C 2.313810 6.415874 7.923594 7.771489 4.749073 23 C 7.357189 5.201339 4.986103 14.372410 4.327629 24 C 2.446966 6.678411 8.638369 5.392420 5.468735 25 C 6.415061 1.323830 1.353053 11.766576 4.038156 26 C 3.732532 7.885345 9.764852 4.832320 6.769549 27 C 2.823297 6.441325 8.571851 4.834790 5.502000 28 C 4.867138 8.735521 10.697476 3.509377 7.859320 29 C 4.207352 7.452544 9.616689 3.511854 6.793299 30 C 5.060503 8.545284 10.632858 2.592412 7.873153 31 C 6.455621 9.673757 11.778249 1.163095 9.187883 32 H 3.327577 4.928612 5.928365 10.927303 2.141985 33 H 2.959975 2.712983 4.211601 9.343086 2.162661 34 H 3.980182 3.297977 3.919007 10.976817 2.202735 35 H 2.758118 5.284293 7.046028 9.258785 2.814122 36 H 4.037986 5.455404 6.747177 11.013835 2.760630 37 H 3.259195 6.373848 7.828245 10.150135 3.496690 38 H 3.739733 1.953633 4.042724 9.569626 1.929140 39 H 5.192914 3.525425 4.780519 11.346987 2.703412 40 H 7.570205 5.852695 5.241096 14.983368 4.725388 41 H 7.517177 5.193806 5.485482 13.818745 4.710446 42 H 6.369781 3.226828 2.152147 12.899190 3.902477 43 H 3.357138 7.250615 8.661659 7.742303 5.762667 44 H 7.132247 2.102471 2.148144 11.956873 4.873165 45 H 4.091625 8.320698 10.051225 5.636786 7.076572 46 H 2.444200 5.663606 7.849837 5.658016 4.701777 47 H 5.835124 9.702608 11.605953 3.487270 8.848397 48 H 4.841719 7.568963 9.783964 3.491764 7.113579 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482001 17 C 3.549968 3.642854 1.395767 3.601161 4.884311 18 C 3.663611 4.371764 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799967 2.439699 4.669315 6.144042 21 C 4.799370 2.524884 3.396941 5.990150 5.387963 22 C 3.912727 4.484229 6.145717 4.781234 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920590 5.483938 6.970592 5.317217 3.576232 25 C 5.569166 3.463338 4.003407 6.467173 6.132840 26 C 6.151600 6.644083 8.278202 6.580349 4.721847 27 C 5.190710 5.701150 6.951216 5.363718 4.109381 28 C 7.339794 7.762498 9.368956 7.652164 5.968763 29 C 6.551824 6.969482 8.214743 6.629818 5.495022 30 C 7.515408 7.907682 9.344762 7.677375 6.295498 31 C 8.888671 9.227589 10.637522 8.981041 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741755 1.088957 2.866750 4.219558 3.051482 35 H 2.160799 4.173319 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897901 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863731 3.701961 6.235200 5.548602 43 H 4.950110 5.345786 7.143918 5.831277 3.498589 44 H 6.420019 4.446006 4.796294 7.181277 6.979340 45 H 6.339334 6.843910 8.563874 6.879215 4.850100 46 H 4.531408 5.076803 6.085982 4.612406 3.697332 47 H 8.283444 8.680546 10.363703 8.624433 6.868945 48 H 7.015918 7.390519 8.451717 6.966319 6.128704 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417146 4.103813 6.807886 4.130214 4.723701 22 C 6.633713 7.237395 1.373183 7.994897 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865156 7.703645 1.467805 9.218402 9.079862 25 C 4.582542 4.099699 7.261282 5.181079 4.747029 26 C 9.092605 9.071441 2.508776 10.460331 10.444091 27 C 8.030587 7.448690 2.476563 9.331247 8.825805 28 C 10.275563 10.049379 3.777756 11.633848 11.432991 29 C 9.344925 8.606023 3.756578 10.625774 9.969508 30 C 10.392743 9.845531 4.267535 11.713214 11.222278 31 C 11.731304 11.053829 5.696823 13.035217 12.418189 32 H 2.754045 3.835822 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576211 5.447885 5.721538 34 H 2.914148 4.171972 4.665154 4.198052 5.169109 35 H 4.575887 3.812389 4.067587 5.600032 4.977797 36 H 3.399733 2.967747 5.339086 4.184390 3.826428 37 H 4.577054 4.602295 4.331060 5.543172 5.560889 38 H 3.984041 2.882581 4.847207 5.034265 4.194023 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845286 2.167312 8.855233 3.403045 1.084565 42 H 3.320362 4.597802 7.070782 3.958582 5.097453 43 H 7.550587 8.273168 2.218366 8.902947 9.538851 44 H 5.463952 4.625816 7.983085 5.940672 5.159620 45 H 9.235522 9.481423 2.741140 10.607372 10.829534 46 H 7.247082 6.471926 2.660819 8.502537 7.838276 47 H 11.219618 11.088381 4.657047 12.587208 12.470979 48 H 9.670084 8.673516 4.626602 10.893236 10.000720 21 22 23 24 25 21 C 0.000000 22 C 6.829433 0.000000 23 C 4.713159 8.822863 0.000000 24 C 7.815456 2.537919 9.737218 0.000000 25 C 2.086972 7.640470 5.231009 7.968320 0.000000 26 C 8.917551 3.035367 11.051382 1.402877 9.143497 27 C 7.919619 3.766433 9.657658 1.403077 7.714463 28 C 9.954412 4.416508 12.138669 2.424502 9.966865 29 C 9.068069 4.950279 10.879324 2.424609 8.669191 30 C 10.025643 5.215753 12.064659 2.800011 9.754412 31 C 11.255641 6.621427 13.323849 4.229327 10.833236 32 H 4.794827 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763325 6.105228 4.577664 3.887588 34 H 2.649064 4.456845 5.153438 5.924503 4.131686 35 H 6.297633 4.863581 5.741087 4.854748 6.446499 36 H 5.964916 5.804038 4.338235 6.371787 6.410813 37 H 6.875216 4.702627 5.954685 5.379267 7.495092 38 H 3.676754 5.578002 5.087420 5.513401 3.139376 39 H 4.575437 7.201777 3.376996 7.304221 4.136878 40 H 4.611765 8.511836 2.163332 9.949845 5.906655 41 H 5.541809 9.383765 2.145451 9.744812 5.234350 42 H 1.080808 6.889374 4.799782 8.197955 3.146937 43 H 7.558631 1.081069 9.793959 2.946646 8.433479 44 H 3.131877 8.475290 5.779019 8.553483 1.081059 45 H 9.109974 2.745810 11.316195 2.163446 9.561159 46 H 7.254022 4.022263 8.733374 2.146481 6.938801 47 H 10.842994 5.084529 13.140598 3.409980 10.914728 48 H 9.361470 5.891434 11.013596 3.410165 8.730179 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719530 2.451961 2.453131 1.429317 32 H 6.812779 6.127529 8.077196 7.505799 8.383892 33 H 5.690321 4.832176 6.773170 6.067595 6.938386 34 H 6.973448 6.357877 8.186581 7.667402 8.495842 35 H 6.174794 4.652552 7.111888 5.832420 6.968715 36 H 7.656762 6.333051 8.709099 7.565835 8.673109 37 H 6.516029 5.584940 7.613688 6.829650 7.754288 38 H 6.856326 5.120968 7.694559 6.191339 7.408903 39 H 8.699060 6.870084 9.567972 7.933638 9.231419 40 H 11.135135 10.169965 12.358014 11.492369 12.525594 41 H 11.131713 9.360055 12.045604 10.422531 11.726640 42 H 9.235072 8.464886 10.355029 9.672241 10.556912 43 H 2.934251 4.309061 4.265955 5.311097 5.296439 44 H 9.730966 8.148885 10.445542 8.983882 10.106327 45 H 1.085615 3.405966 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401293 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250131 3.316146 0.000000 34 H 9.856610 2.587002 1.779317 0.000000 35 H 8.208818 3.061827 4.260695 4.715315 0.000000 36 H 9.947952 2.505960 4.735146 4.531408 1.776324 37 H 9.061612 2.488038 4.899694 4.856965 1.774671 38 H 8.570435 4.032745 2.550152 3.470676 3.470064 39 H 10.370782 4.283730 4.506146 4.628508 3.475041 40 H 13.874469 4.519463 6.127197 4.670323 6.485317 41 H 12.857264 5.782256 6.574380 6.174248 5.530608 42 H 11.835415 4.719744 3.649636 2.548351 6.702732 43 H 6.631405 5.175814 4.582210 5.222795 5.926081 44 H 11.089777 6.855888 4.776306 5.183149 7.044043 45 H 4.584501 6.847598 5.920731 7.007379 6.632511 46 H 4.601719 5.549502 4.321261 5.839583 3.811150 47 H 2.670963 8.961076 7.676646 9.038024 8.127296 48 H 2.672963 8.032908 6.545559 8.189632 6.060286 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088298 4.639655 2.414609 0.000000 40 H 5.007026 6.211945 6.009324 4.953640 0.000000 41 H 4.482189 6.253615 4.750751 2.505188 4.301126 42 H 6.199943 7.012996 4.499763 5.237890 4.202580 43 H 6.851013 5.680482 6.555428 8.257256 9.353652 44 H 7.085196 8.241495 3.659494 4.497562 6.696782 45 H 7.966003 6.713496 7.401200 9.220218 11.194674 46 H 5.503697 4.984956 4.189106 5.838889 9.392125 47 H 9.694870 8.521740 8.734327 10.631881 13.275110 48 H 7.813021 7.251714 6.267097 7.895845 11.816499 41 42 43 44 45 41 H 0.000000 42 H 6.004475 0.000000 43 H 10.426353 7.552418 0.000000 44 H 5.442952 4.163520 9.270925 0.000000 45 H 11.588510 9.306003 2.292169 10.230922 0.000000 46 H 8.328689 7.862750 4.770694 7.345228 4.296478 47 H 13.103765 11.198931 4.726710 11.402272 2.462743 48 H 10.348068 10.056275 6.330302 8.923025 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993797320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450313355 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 111. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2112 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 111. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 1459 484. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000242 -0.000000760 -0.000000547 2 9 0.000000185 -0.000000207 0.000000237 3 9 -0.000000283 0.000000894 0.000000778 4 8 -0.000000139 0.000000384 0.000000194 5 7 0.000000280 -0.000000059 0.000000810 6 7 0.000000013 -0.000000188 -0.000000460 7 7 0.000000143 0.000000213 0.000001023 8 7 0.000000354 0.000000131 0.000001431 9 7 -0.000000155 -0.000000204 -0.000000964 10 6 -0.000000019 0.000000127 0.000000163 11 6 -0.000000085 -0.000000007 -0.000000254 12 6 0.000000231 -0.000000156 0.000000434 13 6 -0.000000117 0.000000323 0.000000335 14 6 -0.000000309 0.000000278 -0.000000536 15 6 0.000000012 -0.000000307 -0.000000428 16 6 0.000000047 0.000000164 0.000000381 17 6 -0.000000240 0.000000707 0.000000480 18 6 0.000000104 -0.000000486 -0.000000635 19 6 -0.000000002 0.000000337 0.000000557 20 6 -0.000000312 0.000000911 0.000000581 21 6 0.000000424 -0.000000132 0.000001132 22 6 0.000000288 -0.000000817 -0.000000712 23 6 -0.000000220 0.000000714 0.000000630 24 6 -0.000000005 -0.000000449 -0.000000703 25 6 0.000000216 0.000000310 0.000001371 26 6 0.000000113 -0.000000731 -0.000000899 27 6 -0.000000122 -0.000000106 -0.000000553 28 6 0.000000095 -0.000000694 -0.000000890 29 6 -0.000000269 -0.000000033 -0.000000678 30 6 -0.000000125 -0.000000343 -0.000000797 31 6 0.000000027 -0.000000212 -0.000000976 32 1 0.000000014 -0.000000163 -0.000000306 33 1 0.000000244 -0.000000305 0.000000338 34 1 0.000000330 -0.000000402 0.000000354 35 1 -0.000000389 0.000000434 -0.000000535 36 1 -0.000000388 0.000000478 -0.000000437 37 1 -0.000000341 0.000000169 -0.000000849 38 1 -0.000000092 0.000000389 0.000000470 39 1 -0.000000355 0.000000855 0.000000406 40 1 0.000000046 0.000000191 0.000000554 41 1 -0.000000463 0.000001200 0.000000682 42 1 0.000000476 -0.000000334 0.000001094 43 1 0.000000388 -0.000001104 -0.000000744 44 1 0.000000173 0.000000510 0.000001567 45 1 0.000000253 -0.000001000 -0.000001000 46 1 -0.000000178 0.000000128 -0.000000419 47 1 0.000000180 -0.000000891 -0.000001120 48 1 -0.000000273 0.000000248 -0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001567 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000020 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 58 DE= -1.46D-11 DEPred=-3.51D-11 R= 4.15D-01 Trust test= 4.15D-01 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00159 0.00307 0.00364 0.00458 0.00544 Eigenvalues --- 0.00820 0.01008 0.01282 0.01384 0.01511 Eigenvalues --- 0.01814 0.01861 0.01887 0.02041 0.02060 Eigenvalues --- 0.02122 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02199 0.02204 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02324 Eigenvalues --- 0.02468 0.02480 0.02513 0.02826 0.03985 Eigenvalues --- 0.04701 0.04930 0.05083 0.05504 0.05649 Eigenvalues --- 0.05682 0.05701 0.05896 0.06555 0.06617 Eigenvalues --- 0.07505 0.07960 0.08321 0.09224 0.12394 Eigenvalues --- 0.14683 0.14997 0.15865 0.15921 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16009 Eigenvalues --- 0.16044 0.16082 0.16196 0.16570 0.16938 Eigenvalues --- 0.17389 0.19436 0.20279 0.21861 0.22256 Eigenvalues --- 0.22659 0.22818 0.23409 0.23869 0.24043 Eigenvalues --- 0.24552 0.24642 0.24818 0.24998 0.25010 Eigenvalues --- 0.25155 0.25451 0.25871 0.26203 0.27418 Eigenvalues --- 0.27897 0.28888 0.29603 0.31436 0.31838 Eigenvalues --- 0.32859 0.33129 0.34236 0.34443 0.34467 Eigenvalues --- 0.34552 0.34629 0.34733 0.34893 0.35332 Eigenvalues --- 0.35353 0.35412 0.35435 0.35469 0.35529 Eigenvalues --- 0.35563 0.35901 0.35965 0.36045 0.36231 Eigenvalues --- 0.37058 0.40998 0.41680 0.42450 0.42714 Eigenvalues --- 0.42880 0.44657 0.45324 0.45367 0.45990 Eigenvalues --- 0.46490 0.46809 0.47077 0.47440 0.47622 Eigenvalues --- 0.48207 0.49425 0.49645 0.50225 0.52301 Eigenvalues --- 0.52785 0.53796 0.55020 0.56251 0.60579 Eigenvalues --- 0.64724 0.65295 1.26720 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-5.65281929D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58504350D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 -0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A19 1.91059 0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 -0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 -0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84284 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00361 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01687 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 -0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 -0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23793 -0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 0.00000 0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23445 D66 0.92455 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14731 D68 3.01169 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95821 0.00000 0.00000 0.00003 0.00003 -2.95819 D90 0.18624 0.00000 0.00000 0.00003 0.00003 0.18626 D91 0.20054 0.00000 0.00000 0.00003 0.00003 0.20057 D92 -2.93819 0.00000 0.00000 0.00003 0.00003 -2.93817 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02616 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11828 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12314 -0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.935647D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748109 -1.666343 2.622487 2 9 0 -3.555397 -0.966400 1.769300 3 9 0 -6.962339 -0.892112 -1.447325 4 8 0 -0.771059 0.250098 -1.225939 5 7 0 -2.107284 1.983598 0.748215 6 7 0 1.548476 -1.080829 0.259658 7 7 0 -1.831396 2.689219 -0.369680 8 7 0 -3.692634 3.487777 0.625258 9 7 0 8.589015 0.983240 -1.724627 10 6 0 -1.492579 -0.226756 -0.115883 11 6 0 -0.878227 -1.597557 0.293016 12 6 0 -1.353530 0.788755 1.046289 13 6 0 -2.971504 -0.419545 -0.464815 14 6 0 -0.803508 -2.546907 -0.904040 15 6 0 0.481440 -1.427269 0.908643 16 6 0 -3.932298 -0.775418 0.481630 17 6 0 -3.422679 -0.232986 -1.772409 18 6 0 2.645159 -0.978012 1.082928 19 6 0 -5.275447 -0.939929 0.183833 20 6 0 -4.760322 -0.388438 -2.123518 21 6 0 -3.225104 2.461885 1.316264 22 6 0 2.398286 -1.257584 2.404489 23 6 0 -5.667546 -0.739283 -1.133399 24 6 0 3.930254 -0.573914 0.500100 25 6 0 -2.810310 3.580028 -0.396381 26 6 0 5.129170 -0.655894 1.223938 27 6 0 3.962943 -0.088699 -0.816001 28 6 0 6.328593 -0.255254 0.657045 29 6 0 5.157628 0.313164 -1.393408 30 6 0 6.348404 0.233665 -0.657668 31 6 0 7.583532 0.646744 -1.246542 32 1 0 -1.543338 -2.020635 1.053527 33 1 0 -0.298601 1.051324 1.156137 34 1 0 -1.723736 0.385137 1.987494 35 1 0 -0.125570 -2.143529 -1.657490 36 1 0 -1.792203 -2.676846 -1.352152 37 1 0 -0.433345 -3.525593 -0.587616 38 1 0 -0.968632 1.203497 -1.299708 39 1 0 -2.689897 0.035158 -2.525502 40 1 0 -5.988763 -1.212159 0.953037 41 1 0 -5.102126 -0.241737 -3.142307 42 1 0 -3.647405 2.040630 2.217570 43 1 0 3.080207 -1.234541 3.243037 44 1 0 -2.879187 4.322337 -1.179275 45 1 0 5.130939 -1.048468 2.236086 46 1 0 3.033752 -0.030977 -1.373102 47 1 0 7.253821 -0.322694 1.220343 48 1 0 5.177833 0.690869 -2.410758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442748 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559715 4.266599 6.299651 0.000000 5 N 4.998823 3.441240 6.054887 2.947509 0.000000 6 N 2.562494 5.323685 8.682360 3.059184 4.795204 7 N 5.880291 4.572851 6.349317 2.794067 1.350446 8 N 7.090421 4.600800 5.845511 4.737626 2.188837 9 N 9.348663 12.786530 15.666475 9.401976 11.023905 10 C 3.819916 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121701 6.367328 2.394272 3.813458 12 C 3.595663 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952125 4.149415 6.400368 2.815654 4.995524 15 C 1.750865 4.153214 7.826035 2.989775 4.285002 16 C 5.223335 1.355221 3.593832 3.736430 3.318721 17 C 6.226161 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238440 9.935471 4.302286 5.609713 19 C 6.538955 2.339440 2.347033 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138550 4.572966 21 C 5.876641 3.473827 5.731809 4.168590 1.341998 22 C 1.713969 5.994546 10.128738 5.049540 5.792121 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602623 11.069882 5.075485 6.561577 25 C 7.021418 5.090711 6.192242 3.991885 2.086369 26 C 4.708572 8.707212 12.385315 6.452551 7.717480 27 C 4.964607 7.998723 10.972959 4.763780 6.602185 28 C 6.082429 9.971765 13.471557 7.362477 8.728390 29 C 6.284085 9.357180 12.179869 5.931387 7.756020 30 C 6.762599 10.267210 13.381585 7.142125 8.748568 31 C 8.187965 11.652179 14.628423 8.364027 9.983895 32 H 2.799622 2.381622 6.073994 3.308868 4.055260 33 H 3.260598 3.879935 7.413525 2.557238 2.075300 34 H 3.274416 2.286754 6.393145 3.354398 2.058640 35 H 4.394226 4.989212 6.953533 2.516414 5.171826 36 H 4.824112 3.972145 5.470342 3.102525 5.121577 37 H 3.893251 4.674584 7.092397 3.844132 5.910813 38 H 5.154298 4.562742 6.351211 0.976446 2.469630 39 H 6.420030 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599296 4.761566 5.390487 42 H 5.764213 3.041651 5.746409 4.830852 2.129372 43 H 2.451574 6.802575 11.089160 6.083432 6.594741 44 H 7.967117 6.092790 6.628307 4.585795 3.127419 45 H 4.443004 8.699256 12.642759 6.964587 7.987432 46 H 4.885009 7.359796 10.033389 3.818016 5.915129 47 H 6.789381 10.842274 14.475493 8.408988 9.652574 48 H 7.107212 9.822868 12.280791 6.081726 8.045073 6 7 8 9 10 6 N 0.000000 7 N 5.102240 0.000000 8 N 6.962402 2.256502 0.000000 9 N 7.600458 10.645713 12.752786 0.000000 10 C 3.180956 2.946543 4.380329 10.280597 0.000000 11 C 2.481331 4.441188 5.821675 10.017987 1.556832 12 C 3.540589 2.417661 3.596303 10.323274 1.549594 13 C 4.625189 3.312599 4.120128 11.713263 1.531712 14 C 3.005895 5.362753 6.863178 10.067511 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493762 4.140318 4.272341 12.835253 2.571047 17 C 5.436957 3.610972 4.434610 12.073205 2.543502 18 C 1.375158 5.966422 7.766618 6.859904 4.372918 19 C 6.825798 5.033744 4.722789 14.126716 3.861158 20 C 6.779370 4.596361 4.870398 13.425551 3.838605 21 C 6.037740 2.199207 1.322319 12.288483 3.504494 22 C 2.313810 6.415876 7.923598 7.771487 4.749074 23 C 7.357188 5.201340 4.986100 14.372409 4.327629 24 C 2.446966 6.678410 8.638368 5.392420 5.468735 25 C 6.415059 1.323830 1.353053 11.766569 4.038155 26 C 3.732530 7.885358 9.764868 4.832320 6.769552 27 C 2.823299 6.441304 8.571830 4.834790 5.501994 28 C 4.867136 8.735531 10.697489 3.509378 7.859323 29 C 4.207354 7.452524 9.616668 3.511854 6.793293 30 C 5.060503 8.545280 10.632854 2.592412 7.873152 31 C 6.455622 9.673751 11.778244 1.163095 9.187882 32 H 3.327578 4.928613 5.928363 10.927304 2.141985 33 H 2.959974 2.712983 4.211602 9.343081 2.162661 34 H 3.980181 3.297977 3.919007 10.976812 2.202735 35 H 2.758118 5.284293 7.046026 9.258789 2.814122 36 H 4.037987 5.455405 6.747174 11.013839 2.760630 37 H 3.259196 6.373848 7.828243 10.150140 3.496690 38 H 3.739732 1.953633 4.042723 9.569623 1.929140 39 H 5.192913 3.525427 4.780518 11.346987 2.703412 40 H 7.570204 5.852695 5.241093 14.983367 4.725388 41 H 7.517177 5.193808 5.485480 13.818746 4.710446 42 H 6.369780 3.226828 2.152147 12.899184 3.902476 43 H 3.357138 7.250617 8.661664 7.742300 5.762668 44 H 7.132246 2.102471 2.148144 11.956866 4.873164 45 H 4.091621 8.320723 10.051255 5.636787 7.076578 46 H 2.444205 5.663567 7.849799 5.658016 4.701765 47 H 5.835122 9.702626 11.605976 3.487271 8.848402 48 H 4.841722 7.568930 9.783929 3.491764 7.113570 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482001 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371764 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799369 2.524884 3.396939 5.990148 5.387963 22 C 3.912727 4.484231 6.145718 4.781234 2.437344 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920590 5.483936 6.970592 5.317218 3.576232 25 C 5.569166 3.463338 4.003405 6.467172 6.132840 26 C 6.151598 6.644093 8.278204 6.580341 4.721845 27 C 5.190712 5.701135 6.951212 5.363729 4.109383 28 C 7.339792 7.762505 9.368958 7.652158 5.968762 29 C 6.551826 6.969468 8.214739 6.629829 5.495023 30 C 7.515408 7.907678 9.344761 7.677377 6.295498 31 C 8.888672 9.227585 10.637521 8.981044 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741755 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173319 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960712 2.863730 3.701958 6.235198 5.548601 43 H 4.950111 5.345788 7.143919 5.831277 3.498589 44 H 6.420018 4.446005 4.796293 7.181276 6.979340 45 H 6.339329 6.843928 8.563878 6.879199 4.850097 46 H 4.531413 5.076776 6.085973 4.612428 3.697335 47 H 8.283442 8.680559 10.363706 8.624423 6.868943 48 H 7.015922 7.390498 8.451711 6.966336 6.128706 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417143 4.103811 6.807887 4.130211 4.723699 22 C 6.633714 7.237396 1.373183 7.994898 8.514924 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865155 7.703645 1.467805 9.218401 9.079861 25 C 4.582540 4.099699 7.261283 5.181077 4.747028 26 C 9.092608 9.071442 2.508775 10.460332 10.444092 27 C 8.030583 7.448687 2.476562 9.331244 8.825803 28 C 10.275565 10.049380 3.777756 11.633850 11.432992 29 C 9.344920 8.606020 3.756577 10.625770 9.969506 30 C 10.392742 9.845530 4.267535 11.713213 11.222278 31 C 11.731303 11.053829 5.696822 13.035216 12.418190 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576212 5.447885 5.721538 34 H 2.914149 4.171972 4.665154 4.198053 5.169110 35 H 4.575887 3.812388 4.067586 5.600032 4.977796 36 H 3.399733 2.967746 5.339086 4.184390 3.826427 37 H 4.577054 4.602294 4.331059 5.543172 5.560887 38 H 3.984041 2.882581 4.847208 5.034264 4.194024 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320358 4.597799 7.070783 3.958577 5.097450 43 H 7.550588 8.273169 2.218365 8.902948 9.538852 44 H 5.463950 4.625815 7.983086 5.940670 5.159619 45 H 9.235526 9.481425 2.741139 10.607375 10.829536 46 H 7.247074 6.471920 2.660819 8.502531 7.838272 47 H 11.219622 11.088384 4.657047 12.587211 12.470981 48 H 9.670078 8.673512 4.626602 10.893231 10.000718 21 22 23 24 25 21 C 0.000000 22 C 6.829436 0.000000 23 C 4.713156 8.822863 0.000000 24 C 7.815456 2.537918 9.737218 0.000000 25 C 2.086972 7.640473 5.231008 7.968319 0.000000 26 C 8.917565 3.035368 11.051383 1.402877 9.143512 27 C 7.919600 3.766431 9.657656 1.403077 7.714441 28 C 9.954424 4.416508 12.138671 2.424502 9.966877 29 C 9.068050 4.950277 10.879322 2.424609 8.669169 30 C 10.025639 5.215751 12.064659 2.800011 9.754407 31 C 11.255636 6.621425 13.323848 4.229327 10.833231 32 H 4.794826 4.236005 4.840826 5.688540 5.922405 33 H 3.252652 3.763328 6.105228 4.577663 3.887588 34 H 2.649064 4.456846 5.153439 5.924502 4.131686 35 H 6.297631 4.863580 5.741086 4.854749 6.446497 36 H 5.964914 5.804037 4.338235 6.371787 6.410812 37 H 6.875215 4.702625 5.954684 5.379268 7.495091 38 H 3.676753 5.578004 5.087420 5.513400 3.139375 39 H 4.575436 7.201777 3.376996 7.304220 4.136878 40 H 4.611762 8.511837 2.163332 9.949844 5.906654 41 H 5.541807 9.383766 2.145451 9.744812 5.234350 42 H 1.080808 6.889378 4.799778 8.197954 3.146937 43 H 7.558635 1.081069 9.793959 2.946644 8.433482 44 H 3.131877 8.475293 5.779018 8.553482 1.081059 45 H 9.110001 2.745812 11.316196 2.163445 9.561187 46 H 7.253988 4.022260 8.733369 2.146481 6.938761 47 H 10.843014 5.084530 13.140600 3.409980 10.914750 48 H 9.361440 5.891431 11.013593 3.410165 8.730142 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812776 6.127531 8.077194 7.505801 8.383892 33 H 5.690333 4.832157 6.773179 6.067578 6.938381 34 H 6.973456 6.357863 8.186587 7.667389 8.495838 35 H 6.174786 4.652565 7.111883 5.832432 6.968718 36 H 7.656755 6.333061 8.709094 7.565846 8.673112 37 H 6.516017 5.584957 7.613679 6.829666 7.754292 38 H 6.856334 5.120955 7.694565 6.191328 7.408901 39 H 8.699061 6.870081 9.567973 7.933636 9.231419 40 H 11.135136 10.169961 12.358016 11.492365 12.525593 41 H 11.131714 9.360053 12.045605 10.422530 11.726640 42 H 9.235086 8.464868 10.355041 9.672224 10.556908 43 H 2.934254 4.309057 4.265955 5.311092 5.296436 44 H 9.730981 8.148862 10.445555 8.983859 10.106322 45 H 1.085615 3.405966 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250126 3.316147 0.000000 34 H 9.856606 2.587002 1.779317 0.000000 35 H 8.208822 3.061827 4.260695 4.715315 0.000000 36 H 9.947955 2.505960 4.735146 4.531409 1.776324 37 H 9.061616 2.488038 4.899694 4.856966 1.774671 38 H 8.570433 4.032745 2.550151 3.470676 3.470064 39 H 10.370782 4.283729 4.506146 4.628508 3.475039 40 H 13.874468 4.519462 6.127197 4.670323 6.485317 41 H 12.857265 5.782255 6.574380 6.174249 5.530606 42 H 11.835411 4.719742 3.649637 2.548351 6.702730 43 H 6.631402 5.175815 4.582213 5.222797 5.926080 44 H 11.089771 6.855888 4.776306 5.183149 7.044041 45 H 4.584501 6.847593 5.920754 7.007396 6.632494 46 H 4.601719 5.549506 4.321227 5.839559 3.811176 47 H 2.670963 8.961073 7.676662 9.038035 8.127286 48 H 2.672963 8.032912 6.545533 8.189613 6.060306 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088296 4.639653 2.414610 0.000000 40 H 5.007027 6.211945 6.009323 4.953640 0.000000 41 H 4.482187 6.253613 4.750752 2.505188 4.301126 42 H 6.199940 7.012994 4.499761 5.237888 4.202575 43 H 6.851013 5.680481 6.555429 8.257256 9.353653 44 H 7.085194 8.241494 3.659493 4.497562 6.696780 45 H 7.965988 6.713472 7.401213 9.220220 11.194677 46 H 5.503717 4.984986 4.189081 5.838884 9.392119 47 H 9.694860 8.521725 8.734338 10.631884 13.275114 48 H 7.813038 7.251739 6.267078 7.895841 11.816493 41 42 43 44 45 41 H 0.000000 42 H 6.004472 0.000000 43 H 10.426353 7.552423 0.000000 44 H 5.442952 4.163520 9.270928 0.000000 45 H 11.588510 9.306030 2.292178 10.230951 0.000000 46 H 8.328687 7.862718 4.770688 7.345187 4.296477 47 H 13.103767 11.198950 4.726713 11.402295 2.462744 48 H 10.348067 10.056247 6.330296 8.922987 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4995154459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4451670285 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 584. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1851. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000258 -0.000000790 -0.000000480 2 9 0.000000180 -0.000000206 0.000000242 3 9 -0.000000312 0.000000892 0.000000774 4 8 -0.000000121 0.000000366 0.000000220 5 7 0.000000120 -0.000000059 0.000000943 6 7 -0.000000065 -0.000000170 -0.000000478 7 7 0.000000236 0.000000167 0.000000964 8 7 0.000000445 0.000000020 0.000001519 9 7 -0.000000264 -0.000000246 -0.000000910 10 6 -0.000000059 0.000000104 0.000000121 11 6 -0.000000154 0.000000039 -0.000000286 12 6 0.000000235 -0.000000165 0.000000425 13 6 -0.000000175 0.000000325 0.000000302 14 6 -0.000000298 0.000000267 -0.000000560 15 6 0.000000164 -0.000000283 -0.000000503 16 6 0.000000104 0.000000176 0.000000328 17 6 -0.000000198 0.000000702 0.000000560 18 6 -0.000000062 -0.000000528 -0.000000707 19 6 0.000000011 0.000000330 0.000000599 20 6 -0.000000272 0.000000920 0.000000565 21 6 0.000000436 -0.000000102 0.000001092 22 6 0.000000280 -0.000000836 -0.000000590 23 6 -0.000000232 0.000000711 0.000000620 24 6 0.000000069 -0.000000471 -0.000000608 25 6 0.000000101 0.000000412 0.000001359 26 6 0.000000286 -0.000000688 -0.000000893 27 6 -0.000000144 -0.000000077 -0.000000687 28 6 0.000000063 -0.000000628 -0.000001033 29 6 -0.000000033 -0.000000032 -0.000000644 30 6 -0.000000101 -0.000000363 -0.000000741 31 6 -0.000000028 -0.000000221 -0.000000964 32 1 0.000000016 -0.000000165 -0.000000287 33 1 0.000000284 -0.000000302 0.000000345 34 1 0.000000330 -0.000000405 0.000000350 35 1 -0.000000397 0.000000430 -0.000000518 36 1 -0.000000377 0.000000479 -0.000000428 37 1 -0.000000340 0.000000169 -0.000000844 38 1 -0.000000093 0.000000400 0.000000460 39 1 -0.000000369 0.000000857 0.000000411 40 1 0.000000035 0.000000186 0.000000552 41 1 -0.000000476 0.000001202 0.000000674 42 1 0.000000508 -0.000000307 0.000001026 43 1 0.000000387 -0.000001104 -0.000000730 44 1 0.000000188 0.000000517 0.000001552 45 1 0.000000230 -0.000000970 -0.000000989 46 1 -0.000000226 0.000000098 -0.000000436 47 1 0.000000122 -0.000000867 -0.000001131 48 1 -0.000000291 0.000000215 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001552 RMS 0.000000542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000035 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 59 DE= 1.00D-11 DEPred=-2.94D-12 R=-3.41D+00 Trust test=-3.41D+00 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00139 0.00322 0.00366 0.00493 0.00542 Eigenvalues --- 0.00829 0.01006 0.01300 0.01381 0.01511 Eigenvalues --- 0.01815 0.01861 0.01884 0.02041 0.02060 Eigenvalues --- 0.02122 0.02129 0.02142 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02204 0.02223 Eigenvalues --- 0.02242 0.02244 0.02254 0.02265 0.02318 Eigenvalues --- 0.02460 0.02486 0.02512 0.02825 0.03986 Eigenvalues --- 0.04703 0.04930 0.05081 0.05502 0.05649 Eigenvalues --- 0.05686 0.05700 0.05895 0.06561 0.06599 Eigenvalues --- 0.07497 0.07962 0.08326 0.09225 0.12399 Eigenvalues --- 0.14673 0.14921 0.15867 0.15936 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16010 Eigenvalues --- 0.16033 0.16083 0.16197 0.16564 0.16926 Eigenvalues --- 0.17353 0.19411 0.20290 0.21855 0.22257 Eigenvalues --- 0.22645 0.22815 0.23414 0.23834 0.24067 Eigenvalues --- 0.24537 0.24630 0.24811 0.24997 0.25023 Eigenvalues --- 0.25148 0.25463 0.25869 0.26209 0.27420 Eigenvalues --- 0.27901 0.28883 0.29599 0.31495 0.31834 Eigenvalues --- 0.32843 0.33170 0.34230 0.34442 0.34469 Eigenvalues --- 0.34547 0.34629 0.34733 0.34899 0.35330 Eigenvalues --- 0.35353 0.35401 0.35421 0.35468 0.35528 Eigenvalues --- 0.35563 0.35901 0.35976 0.36056 0.36243 Eigenvalues --- 0.37043 0.41016 0.41667 0.42427 0.42703 Eigenvalues --- 0.42901 0.44729 0.45252 0.45383 0.45959 Eigenvalues --- 0.46483 0.46754 0.47044 0.47437 0.47617 Eigenvalues --- 0.48198 0.49437 0.49622 0.50234 0.52267 Eigenvalues --- 0.52795 0.53796 0.55028 0.56251 0.60618 Eigenvalues --- 0.64712 0.65339 1.26616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.95230462D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38909938D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 -0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94198 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 -0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 0.00001 0.00001 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00000 -0.00000 1.88658 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23445 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92455 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14731 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01169 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 -0.00001 -0.00001 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95819 -0.00000 0.00000 -0.00007 -0.00007 -2.95826 D90 0.18626 -0.00000 0.00000 -0.00007 -0.00007 0.18619 D91 0.20057 -0.00000 0.00000 -0.00007 -0.00007 0.20050 D92 -2.93817 -0.00000 0.00000 -0.00007 -0.00007 -2.93824 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00001 0.00001 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.586724D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748106 -1.666355 2.622478 2 9 0 -3.555398 -0.966413 1.769292 3 9 0 -6.962339 -0.892098 -1.447334 4 8 0 -0.771058 0.250108 -1.225936 5 7 0 -2.107286 1.983592 0.748233 6 7 0 1.548476 -1.080829 0.259653 7 7 0 -1.831400 2.689222 -0.369657 8 7 0 -3.692633 3.487774 0.625293 9 7 0 8.589017 0.983224 -1.724636 10 6 0 -1.492579 -0.226754 -0.115884 11 6 0 -0.878226 -1.597558 0.293006 12 6 0 -1.353530 0.788747 1.046296 13 6 0 -2.971504 -0.419541 -0.464818 14 6 0 -0.803507 -2.546901 -0.904056 15 6 0 0.481440 -1.427274 0.908634 16 6 0 -3.932298 -0.775421 0.481623 17 6 0 -3.422678 -0.232972 -1.772410 18 6 0 2.645158 -0.978012 1.082925 19 6 0 -5.275447 -0.939929 0.183824 20 6 0 -4.760321 -0.388420 -2.123521 21 6 0 -3.225103 2.461876 1.316289 22 6 0 2.398282 -1.257591 2.404484 23 6 0 -5.667545 -0.739273 -1.133406 24 6 0 3.930253 -0.573914 0.500098 25 6 0 -2.810313 3.580032 -0.396349 26 6 0 5.129159 -0.655817 1.223964 27 6 0 3.962955 -0.088775 -0.816031 28 6 0 6.328582 -0.255181 0.657069 29 6 0 5.157641 0.313083 -1.393440 30 6 0 6.348405 0.233658 -0.657673 31 6 0 7.583534 0.646732 -1.246550 32 1 0 -1.543338 -2.020641 1.053514 33 1 0 -0.298602 1.051315 1.156146 34 1 0 -1.723736 0.385121 1.987498 35 1 0 -0.125568 -2.143518 -1.657503 36 1 0 -1.792202 -2.676836 -1.352170 37 1 0 -0.433345 -3.525589 -0.587638 38 1 0 -0.968633 1.203507 -1.299698 39 1 0 -2.689896 0.035179 -2.525502 40 1 0 -5.988764 -1.212166 0.953025 41 1 0 -5.102125 -0.241710 -3.142309 42 1 0 -3.647401 2.040615 2.217593 43 1 0 3.080202 -1.234556 3.243034 44 1 0 -2.879192 4.322347 -1.179237 45 1 0 5.130920 -1.048324 2.236137 46 1 0 3.033773 -0.031109 -1.373152 47 1 0 7.253801 -0.322562 1.220389 48 1 0 5.177855 0.690727 -2.410812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559712 4.266599 6.299652 0.000000 5 N 4.998817 3.441239 6.054886 2.947510 0.000000 6 N 2.562493 5.323685 8.682361 3.059184 4.795204 7 N 5.880287 4.572849 6.349313 2.794068 1.350446 8 N 7.090413 4.600800 5.845515 4.737630 2.188837 9 N 9.348666 12.786533 15.666474 9.401977 11.023915 10 C 3.819914 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813457 12 C 3.595657 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373025 4.137077 2.422745 2.827263 14 C 3.952126 4.149414 6.400370 2.815656 4.995524 15 C 1.750865 4.153214 7.826036 2.989774 4.285001 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238440 9.935471 4.302284 5.609710 19 C 6.538954 2.339440 2.347034 4.867559 4.347733 20 C 7.382439 4.115813 2.357923 4.138551 4.572966 21 C 5.876633 3.473827 5.731813 4.168592 1.341998 22 C 1.713969 5.994544 10.128737 5.049537 5.792114 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602623 11.069882 5.075483 6.561576 25 C 7.021413 5.090709 6.192240 3.991888 2.086369 26 C 4.708572 8.707203 12.385313 6.452539 7.717443 27 C 4.964610 7.998736 10.972963 4.763795 6.602231 28 C 6.082430 9.971758 13.471553 7.362466 8.728361 29 C 6.284089 9.357192 12.179872 5.931399 7.756063 30 C 6.762602 10.267212 13.381584 7.142125 8.748574 31 C 8.187968 11.652182 14.628422 8.364027 9.983904 32 H 2.799622 2.381621 6.073995 3.308868 4.055258 33 H 3.260592 3.879935 7.413525 2.557238 2.075300 34 H 3.274410 2.286754 6.393146 3.354398 2.058640 35 H 4.394226 4.989212 6.953536 2.516417 5.171828 36 H 4.824113 3.972144 5.470344 3.102526 5.121578 37 H 3.893253 4.674582 7.092398 3.844133 5.910812 38 H 5.154296 4.562741 6.351210 0.976446 2.469632 39 H 6.420029 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578364 2.609984 5.840426 5.031966 41 H 8.335921 5.200134 2.599297 4.761566 5.390487 42 H 5.764204 3.041654 5.746417 4.830854 2.129372 43 H 2.451573 6.802573 11.089159 6.083430 6.594736 44 H 7.967112 6.092788 6.628304 4.585798 3.127419 45 H 4.443003 8.699240 12.642756 6.964569 7.987365 46 H 4.885013 7.359818 10.033397 3.818048 5.915216 47 H 6.789381 10.842260 14.475487 8.408972 9.652524 48 H 7.107216 9.822887 12.280795 6.081747 8.045144 6 7 8 9 10 6 N 0.000000 7 N 5.102242 0.000000 8 N 6.962403 2.256502 0.000000 9 N 7.600457 10.645726 12.752799 0.000000 10 C 3.180957 2.946543 4.380332 10.280598 0.000000 11 C 2.481331 4.441187 5.821676 10.017985 1.556831 12 C 3.540588 2.417661 3.596302 10.323282 1.549594 13 C 4.625189 3.312597 4.120131 11.713263 1.531712 14 C 3.005895 5.362754 6.863182 10.067504 2.545411 15 C 1.296058 4.891707 6.454523 8.858748 2.527377 16 C 5.493763 4.140315 4.272343 12.835255 2.571047 17 C 5.436958 3.610969 4.434615 12.073203 2.543502 18 C 1.375158 5.966420 7.766613 6.859906 4.372916 19 C 6.825799 5.033740 4.722791 14.126716 3.861158 20 C 6.779371 4.596357 4.870403 13.425549 3.838605 21 C 6.037739 2.199207 1.322319 12.288494 3.504496 22 C 2.313810 6.415871 7.923589 7.771492 4.749071 23 C 7.357189 5.201336 4.986103 14.372408 4.327629 24 C 2.446966 6.678411 8.638367 5.392421 5.468735 25 C 6.415061 1.323831 1.353053 11.766584 4.038156 26 C 3.732536 7.885321 9.764823 4.832320 6.769542 27 C 2.823292 6.441356 8.571882 4.834790 5.502008 28 C 4.867140 8.735501 10.697452 3.509377 7.859314 29 C 4.207349 7.452574 9.616720 3.511854 6.793305 30 C 5.060503 8.545289 10.632861 2.592412 7.873153 31 C 6.455621 9.673763 11.778254 1.163095 9.187884 32 H 3.327578 4.928611 5.928363 10.927302 2.141985 33 H 2.959973 2.712984 4.211601 9.343089 2.162661 34 H 3.980180 3.297977 3.919007 10.976819 2.202735 35 H 2.758118 5.284296 7.046032 9.258780 2.814124 36 H 4.037987 5.455405 6.747178 11.013831 2.760630 37 H 3.259197 6.373848 7.828245 10.150132 3.496690 38 H 3.739734 1.953635 4.042727 9.569628 1.929140 39 H 5.192914 3.525425 4.780523 11.346985 2.703412 40 H 7.570205 5.852691 5.241094 14.983368 4.725388 41 H 7.517177 5.193804 5.485485 13.818742 4.710446 42 H 6.369779 3.226828 2.152147 12.899193 3.902478 43 H 3.357139 7.250614 8.661655 7.742309 5.762666 44 H 7.132248 2.102471 2.148145 11.956882 4.873165 45 H 4.091632 8.320656 10.051174 5.636785 7.076561 46 H 2.444191 5.663665 7.849896 5.658017 4.701793 47 H 5.835128 9.702574 11.605913 3.487270 8.848387 48 H 4.841714 7.569012 9.784016 3.491764 7.113590 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529638 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850288 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853256 4.482002 17 C 3.549968 3.642854 1.395766 3.601161 4.884311 18 C 3.663611 4.371761 5.852717 4.278176 2.216729 19 C 4.447465 4.371912 2.449428 4.874843 5.822766 20 C 4.729934 4.799968 2.439699 4.669316 6.144042 21 C 4.799369 2.524884 3.396943 5.990151 5.387962 22 C 3.912726 4.484225 6.145716 4.781235 2.437343 23 C 5.070393 5.069188 2.796047 5.194130 6.515620 24 C 4.920591 5.483936 6.970592 5.317218 3.576232 25 C 5.569166 3.463338 4.003406 6.467175 6.132841 26 C 6.151604 6.644065 8.278197 6.580364 4.721850 27 C 5.190706 5.701169 6.951221 5.363701 4.109379 28 C 7.339796 7.762483 9.368951 7.652175 5.968765 29 C 6.551820 6.969500 8.214747 6.629803 5.495020 30 C 7.515408 7.907683 9.344762 7.677373 6.295498 31 C 8.888670 9.227591 10.637522 8.981038 7.706235 32 H 1.095328 2.815802 2.628405 2.157864 2.114900 33 H 2.845612 1.092650 3.454757 4.176903 2.610198 34 H 2.741753 1.088957 2.866751 4.219557 3.051480 35 H 2.160799 4.173320 3.534678 1.090872 2.732494 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704251 4.013087 1.093147 2.734701 38 H 3.223484 2.413268 2.709761 3.774833 3.728331 39 H 3.727192 3.887348 2.128965 3.585343 4.897901 40 H 5.167374 5.049529 3.426718 5.667201 6.473932 41 H 5.610796 5.714737 3.426387 5.366731 6.999422 42 H 4.960712 2.863730 3.701963 6.235200 5.548599 43 H 4.950110 5.345783 7.143917 5.831277 3.498589 44 H 6.420019 4.446006 4.796292 7.181279 6.979341 45 H 6.339342 6.843877 8.563866 6.879242 4.850106 46 H 4.531400 5.076842 6.085992 4.612372 3.697327 47 H 8.283449 8.680522 10.363695 8.624451 6.868948 48 H 7.015911 7.390549 8.451724 6.966294 6.128701 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785569 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417146 4.103816 6.807883 4.130214 4.723704 22 C 6.633712 7.237394 1.373183 7.994896 8.514922 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865155 7.703644 1.467805 9.218401 9.079861 25 C 4.582539 4.099699 7.261280 5.181075 4.747028 26 C 9.092600 9.071437 2.508777 10.460327 10.444088 27 C 8.030593 7.448693 2.476563 9.331251 8.825807 28 C 10.275559 10.049375 3.777757 11.633845 11.432988 29 C 9.344929 8.606025 3.756578 10.625777 9.969509 30 C 10.392743 9.845529 4.267536 11.713214 11.222277 31 C 11.731304 11.053828 5.696824 13.035216 12.418188 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576207 5.447885 5.721538 34 H 2.914149 4.171973 4.665150 4.198053 5.169110 35 H 4.575888 3.812391 4.067588 5.600033 4.977799 36 H 3.399734 2.967747 5.339087 4.184390 3.826429 37 H 4.577053 4.602296 4.331063 5.543171 5.560889 38 H 3.984040 2.882579 4.847206 5.034263 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084566 42 H 3.320364 4.597806 7.070777 3.958584 5.097458 43 H 7.550586 8.273167 2.218367 8.902946 9.538850 44 H 5.463948 4.625815 7.983084 5.940667 5.159618 45 H 9.235515 9.481418 2.741141 10.607367 10.829532 46 H 7.247092 6.471933 2.660819 8.502545 7.838280 47 H 11.219611 11.088375 4.657048 12.587202 12.470974 48 H 9.670092 8.673520 4.626602 10.893242 10.000722 21 22 23 24 25 21 C 0.000000 22 C 6.829427 0.000000 23 C 4.713161 8.822862 0.000000 24 C 7.815454 2.537920 9.737218 0.000000 25 C 2.086972 7.640467 5.231006 7.968320 0.000000 26 C 8.917524 3.035366 11.051379 1.402877 9.143470 27 C 7.919646 3.766437 9.657661 1.403077 7.714496 28 C 9.954390 4.416508 12.138666 2.424502 9.966843 29 C 9.068095 4.950284 10.879326 2.424610 8.669224 30 C 10.025645 5.215755 12.064659 2.800012 9.754416 31 C 11.255644 6.621430 13.323848 4.229328 10.833243 32 H 4.794825 4.236005 4.840828 5.688540 5.922404 33 H 3.252651 3.763321 6.105228 4.577662 3.887588 34 H 2.649063 4.456840 5.153439 5.924500 4.131686 35 H 6.297636 4.863581 5.741089 4.854748 6.446503 36 H 5.964917 5.804039 4.338236 6.371787 6.410814 37 H 6.875216 4.702629 5.954685 5.379270 7.495093 38 H 3.676756 5.578001 5.087418 5.513400 3.139378 39 H 4.575441 7.201776 3.376996 7.304220 4.136880 40 H 4.611764 8.511836 2.163332 9.949845 5.906651 41 H 5.541813 9.383765 2.145451 9.744811 5.234350 42 H 1.080808 6.889367 4.799786 8.197951 3.146937 43 H 7.558626 1.081069 9.793958 2.946648 8.433477 44 H 3.131877 8.475287 5.779015 8.553483 1.081059 45 H 9.109926 2.745805 11.316192 2.163446 9.561112 46 H 7.254074 4.022268 8.733379 2.146481 6.938863 47 H 10.842957 5.084527 13.140593 3.409980 10.914690 48 H 9.361515 5.891439 11.013600 3.410166 8.730234 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812783 6.127525 8.077199 7.505796 8.383891 33 H 5.690298 4.832200 6.773152 6.067616 6.938387 34 H 6.973429 6.357894 8.186566 7.667417 8.495843 35 H 6.174808 4.652533 7.111899 5.832402 6.968712 36 H 7.656776 6.333035 8.709109 7.565820 8.673107 37 H 6.516052 5.584918 7.613706 6.829630 7.754288 38 H 6.856313 5.120985 7.694547 6.191355 7.408904 39 H 8.699057 6.870086 9.567968 7.933639 9.231417 40 H 11.135131 10.169970 12.358011 11.492373 12.525594 41 H 11.131711 9.360055 12.045601 10.422530 11.726638 42 H 9.235045 8.464910 10.355006 9.672264 10.556912 43 H 2.934248 4.309069 4.265955 5.311105 5.296445 44 H 9.730939 8.148920 10.445520 8.983917 10.106332 45 H 1.085615 3.405967 2.134697 3.876593 3.391148 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410283 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250134 3.316145 0.000000 34 H 9.856611 2.586999 1.779317 0.000000 35 H 8.208814 3.061827 4.260695 4.715315 0.000000 36 H 9.947948 2.505961 4.735145 4.531407 1.776323 37 H 9.061610 2.488037 4.899693 4.856963 1.774671 38 H 8.570437 4.032744 2.550152 3.470677 3.470067 39 H 10.370780 4.283730 4.506146 4.628509 3.475043 40 H 13.874470 4.519463 6.127198 4.670324 6.485318 41 H 12.857261 5.782257 6.574380 6.174249 5.530610 42 H 11.835417 4.719742 3.649635 2.548350 6.702734 43 H 6.631411 5.175813 4.582207 5.222791 5.926081 44 H 11.089784 6.855887 4.776307 5.183149 7.044047 45 H 4.584500 6.847607 5.920691 7.007346 6.632537 46 H 4.601719 5.549494 4.321309 5.839616 3.811110 47 H 2.670963 8.961080 7.676617 9.038000 8.127313 48 H 2.672964 8.032902 6.545594 8.189658 6.060257 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812267 0.000000 39 H 3.088298 4.639656 2.414608 0.000000 40 H 5.007027 6.211945 6.009322 4.953640 0.000000 41 H 4.482190 6.253616 4.750750 2.505188 4.301125 42 H 6.199944 7.012995 4.499764 5.237894 4.202582 43 H 6.851013 5.680483 6.555428 8.257255 9.353651 44 H 7.085197 8.241496 3.659495 4.497563 6.696777 45 H 7.966029 6.713538 7.401178 9.220214 11.194669 46 H 5.503666 4.984910 4.189144 5.838895 9.392134 47 H 9.694887 8.521769 8.734308 10.631876 13.275105 48 H 7.812996 7.251680 6.267124 7.895847 11.816506 41 42 43 44 45 41 H 0.000000 42 H 6.004480 0.000000 43 H 10.426352 7.552411 0.000000 44 H 5.442950 4.163520 9.270924 0.000000 45 H 11.588508 9.305956 2.292154 10.230874 0.000000 46 H 8.328692 7.862797 4.770704 7.345293 4.296478 47 H 13.103761 11.198894 4.726707 11.402233 2.462742 48 H 10.348068 10.056316 6.330312 8.923085 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631488 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993780145 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450296311 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1651 1499. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1459 484. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000231 -0.000000714 -0.000000531 2 9 0.000000190 -0.000000223 0.000000303 3 9 -0.000000273 0.000000889 0.000000769 4 8 -0.000000162 0.000000360 0.000000141 5 7 0.000000315 -0.000000082 0.000000740 6 7 -0.000000019 -0.000000290 -0.000000395 7 7 0.000000117 0.000000228 0.000001032 8 7 0.000000293 0.000000182 0.000001347 9 7 -0.000000113 -0.000000187 -0.000000987 10 6 -0.000000023 0.000000198 0.000000248 11 6 0.000000058 -0.000000185 -0.000000291 12 6 0.000000239 -0.000000157 0.000000393 13 6 -0.000000029 0.000000333 0.000000372 14 6 -0.000000368 0.000000330 -0.000000483 15 6 -0.000000070 -0.000000221 -0.000000463 16 6 0.000000016 0.000000157 0.000000423 17 6 -0.000000291 0.000000717 0.000000343 18 6 0.000000232 -0.000000419 -0.000000557 19 6 -0.000000135 0.000000340 0.000000430 20 6 -0.000000381 0.000000897 0.000000585 21 6 0.000000470 -0.000000122 0.000001167 22 6 0.000000276 -0.000000842 -0.000000765 23 6 -0.000000103 0.000000724 0.000000724 24 6 0.000000009 -0.000000439 -0.000000779 25 6 0.000000308 0.000000259 0.000001403 26 6 0.000000046 -0.000000728 -0.000000923 27 6 -0.000000056 -0.000000104 -0.000000501 28 6 0.000000077 -0.000000708 -0.000000951 29 6 -0.000000291 -0.000000032 -0.000000625 30 6 -0.000000101 -0.000000311 -0.000000864 31 6 -0.000000131 -0.000000263 -0.000000906 32 1 -0.000000008 -0.000000198 -0.000000288 33 1 0.000000209 -0.000000270 0.000000328 34 1 0.000000319 -0.000000406 0.000000373 35 1 -0.000000369 0.000000447 -0.000000557 36 1 -0.000000390 0.000000471 -0.000000442 37 1 -0.000000335 0.000000180 -0.000000875 38 1 -0.000000077 0.000000403 0.000000486 39 1 -0.000000343 0.000000857 0.000000403 40 1 0.000000088 0.000000193 0.000000571 41 1 -0.000000446 0.000001199 0.000000698 42 1 0.000000435 -0.000000341 0.000001135 43 1 0.000000402 -0.000001099 -0.000000783 44 1 0.000000141 0.000000510 0.000001588 45 1 0.000000269 -0.000001030 -0.000000990 46 1 -0.000000145 0.000000150 -0.000000423 47 1 0.000000204 -0.000000904 -0.000001082 48 1 -0.000000282 0.000000249 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001588 RMS 0.000000543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000043 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 60 DE= 4.09D-12 DEPred=-1.59D-11 R=-2.58D-01 Trust test=-2.58D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00176 0.00308 0.00365 0.00474 0.00539 Eigenvalues --- 0.00825 0.01006 0.01283 0.01382 0.01511 Eigenvalues --- 0.01814 0.01860 0.01886 0.02041 0.02060 Eigenvalues --- 0.02122 0.02129 0.02142 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02242 0.02244 0.02254 0.02264 0.02321 Eigenvalues --- 0.02464 0.02484 0.02512 0.02824 0.03986 Eigenvalues --- 0.04710 0.04928 0.05084 0.05503 0.05649 Eigenvalues --- 0.05683 0.05701 0.05895 0.06555 0.06587 Eigenvalues --- 0.07502 0.07945 0.08318 0.09227 0.12395 Eigenvalues --- 0.14688 0.14927 0.15866 0.15926 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16007 0.16010 Eigenvalues --- 0.16037 0.16086 0.16199 0.16554 0.16923 Eigenvalues --- 0.17351 0.19440 0.20313 0.21853 0.22245 Eigenvalues --- 0.22648 0.22796 0.23411 0.23854 0.24061 Eigenvalues --- 0.24540 0.24641 0.24810 0.24996 0.25016 Eigenvalues --- 0.25145 0.25461 0.25868 0.26213 0.27430 Eigenvalues --- 0.27911 0.28879 0.29594 0.31512 0.31827 Eigenvalues --- 0.32856 0.33121 0.34228 0.34441 0.34469 Eigenvalues --- 0.34546 0.34633 0.34732 0.34897 0.35331 Eigenvalues --- 0.35352 0.35407 0.35416 0.35469 0.35529 Eigenvalues --- 0.35563 0.35901 0.35982 0.36048 0.36228 Eigenvalues --- 0.37057 0.41049 0.41681 0.42418 0.42693 Eigenvalues --- 0.42887 0.44694 0.45295 0.45362 0.45942 Eigenvalues --- 0.46484 0.46732 0.47048 0.47437 0.47624 Eigenvalues --- 0.48198 0.49421 0.49652 0.50201 0.52239 Eigenvalues --- 0.52790 0.53797 0.55029 0.56238 0.60583 Eigenvalues --- 0.64702 0.65331 1.26602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-3.47969812D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75583353D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 -0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94198 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00001 -0.00001 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 -0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23445 D66 0.92455 -0.00000 0.00000 -0.00000 -0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14731 D68 3.01169 -0.00000 0.00000 -0.00000 -0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00001 0.00001 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95826 0.00000 0.00000 0.00007 0.00007 -2.95819 D90 0.18619 0.00000 0.00000 0.00007 0.00007 0.18626 D91 0.20050 0.00000 0.00000 0.00007 0.00007 0.20057 D92 -2.93824 0.00000 0.00000 0.00007 0.00007 -2.93817 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00001 -0.00001 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.058686D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666342 2.622487 2 9 0 -3.555397 -0.966400 1.769300 3 9 0 -6.962339 -0.892113 -1.447325 4 8 0 -0.771059 0.250098 -1.225940 5 7 0 -2.107285 1.983598 0.748216 6 7 0 1.548476 -1.080828 0.259658 7 7 0 -1.831396 2.689220 -0.369679 8 7 0 -3.692634 3.487777 0.625259 9 7 0 8.589016 0.983238 -1.724627 10 6 0 -1.492579 -0.226755 -0.115883 11 6 0 -0.878226 -1.597557 0.293016 12 6 0 -1.353530 0.788756 1.046289 13 6 0 -2.971504 -0.419545 -0.464815 14 6 0 -0.803507 -2.546906 -0.904040 15 6 0 0.481440 -1.427268 0.908643 16 6 0 -3.932298 -0.775418 0.481630 17 6 0 -3.422679 -0.232987 -1.772409 18 6 0 2.645159 -0.978011 1.082928 19 6 0 -5.275447 -0.939929 0.183833 20 6 0 -4.760323 -0.388439 -2.123518 21 6 0 -3.225105 2.461885 1.316264 22 6 0 2.398286 -1.257584 2.404489 23 6 0 -5.667546 -0.739284 -1.133399 24 6 0 3.930254 -0.573914 0.500100 25 6 0 -2.810311 3.580029 -0.396380 26 6 0 5.129170 -0.655893 1.223938 27 6 0 3.962944 -0.088700 -0.816002 28 6 0 6.328594 -0.255254 0.657045 29 6 0 5.157629 0.313163 -1.393408 30 6 0 6.348405 0.233664 -0.657667 31 6 0 7.583533 0.646742 -1.246542 32 1 0 -1.543338 -2.020635 1.053526 33 1 0 -0.298602 1.051325 1.156137 34 1 0 -1.723736 0.385138 1.987494 35 1 0 -0.125569 -2.143527 -1.657490 36 1 0 -1.792203 -2.676845 -1.352153 37 1 0 -0.433344 -3.525592 -0.587617 38 1 0 -0.968633 1.203498 -1.299708 39 1 0 -2.689898 0.035158 -2.525502 40 1 0 -5.988763 -1.212160 0.953037 41 1 0 -5.102127 -0.241737 -3.142307 42 1 0 -3.647405 2.040630 2.217570 43 1 0 3.080207 -1.234541 3.243037 44 1 0 -2.879188 4.322338 -1.179274 45 1 0 5.130939 -1.048467 2.236086 46 1 0 3.033753 -0.030978 -1.373103 47 1 0 7.253821 -0.322694 1.220344 48 1 0 5.177835 0.690867 -2.410759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559715 4.266599 6.299651 0.000000 5 N 4.998822 3.441240 6.054888 2.947509 0.000000 6 N 2.562494 5.323685 8.682360 3.059184 4.795204 7 N 5.880291 4.572851 6.349318 2.794067 1.350446 8 N 7.090420 4.600800 5.845512 4.737626 2.188837 9 N 9.348663 12.786531 15.666476 9.401978 11.023906 10 C 3.819916 2.890711 5.668661 1.407198 2.451569 11 C 2.841853 3.121701 6.367328 2.394272 3.813458 12 C 3.595662 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149415 6.400368 2.815654 4.995524 15 C 1.750865 4.153214 7.826035 2.989775 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318722 17 C 6.226161 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238440 9.935471 4.302287 5.609714 19 C 6.538955 2.339440 2.347033 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138551 4.572966 21 C 5.876640 3.473827 5.731810 4.168590 1.341998 22 C 1.713969 5.994546 10.128738 5.049541 5.792121 23 C 7.491778 3.597001 1.341043 4.996301 4.861072 24 C 3.977936 7.602623 11.069883 5.075485 6.561578 25 C 7.021418 5.090711 6.192243 3.991886 2.086369 26 C 4.708572 8.707212 12.385316 6.452552 7.717481 27 C 4.964607 7.998724 10.972960 4.763782 6.602187 28 C 6.082429 9.971765 13.471557 7.362478 8.728391 29 C 6.284085 9.357180 12.179870 5.931388 7.756022 30 C 6.762599 10.267210 13.381586 7.142126 8.748569 31 C 8.187965 11.652180 14.628424 8.364028 9.983897 32 H 2.799622 2.381622 6.073994 3.308868 4.055260 33 H 3.260597 3.879935 7.413525 2.557238 2.075299 34 H 3.274415 2.286754 6.393146 3.354398 2.058640 35 H 4.394226 4.989212 6.953534 2.516414 5.171826 36 H 4.824112 3.972146 5.470342 3.102525 5.121577 37 H 3.893252 4.674584 7.092397 3.844132 5.910813 38 H 5.154298 4.562742 6.351212 0.976446 2.469630 39 H 6.420030 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578363 2.609984 5.840426 5.031968 41 H 8.335922 5.200134 2.599296 4.761566 5.390488 42 H 5.764212 3.041651 5.746409 4.830852 2.129372 43 H 2.451574 6.802575 11.089160 6.083433 6.594742 44 H 7.967116 6.092790 6.628308 4.585796 3.127419 45 H 4.443004 8.699256 12.642759 6.964588 7.987432 46 H 4.885009 7.359796 10.033390 3.818017 5.915131 47 H 6.789381 10.842274 14.475493 8.408989 9.652575 48 H 7.107212 9.822869 12.280792 6.081728 8.045075 6 7 8 9 10 6 N 0.000000 7 N 5.102241 0.000000 8 N 6.962403 2.256502 0.000000 9 N 7.600458 10.645715 12.752788 0.000000 10 C 3.180957 2.946544 4.380330 10.280598 0.000000 11 C 2.481331 4.441188 5.821675 10.017987 1.556832 12 C 3.540589 2.417661 3.596303 10.323275 1.549594 13 C 4.625189 3.312600 4.120128 11.713264 1.531712 14 C 3.005895 5.362753 6.863178 10.067511 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493763 4.140318 4.272342 12.835254 2.571047 17 C 5.436958 3.610972 4.434611 12.073206 2.543502 18 C 1.375158 5.966423 7.766618 6.859904 4.372918 19 C 6.825798 5.033744 4.722789 14.126717 3.861158 20 C 6.779371 4.596362 4.870399 13.425552 3.838605 21 C 6.037740 2.199207 1.322319 12.288485 3.504494 22 C 2.313810 6.415877 7.923599 7.771487 4.749074 23 C 7.357189 5.201341 4.986100 14.372410 4.327629 24 C 2.446966 6.678411 8.638370 5.392420 5.468736 25 C 6.415060 1.323830 1.353053 11.766572 4.038156 26 C 3.732530 7.885359 9.764869 4.832320 6.769553 27 C 2.823299 6.441306 8.571832 4.834790 5.501995 28 C 4.867137 8.735532 10.697491 3.509377 7.859324 29 C 4.207354 7.452526 9.616671 3.511854 6.793294 30 C 5.060503 8.545282 10.632856 2.592412 7.873153 31 C 6.455622 9.673753 11.778246 1.163095 9.187883 32 H 3.327578 4.928613 5.928364 10.927304 2.141985 33 H 2.959974 2.712983 4.211602 9.343082 2.162661 34 H 3.980181 3.297977 3.919007 10.976813 2.202735 35 H 2.758118 5.284293 7.046027 9.258788 2.814122 36 H 4.037986 5.455405 6.747175 11.013838 2.760630 37 H 3.259195 6.373848 7.828243 10.150139 3.496690 38 H 3.739733 1.953633 4.042723 9.569625 1.929140 39 H 5.192914 3.525428 4.780518 11.346988 2.703412 40 H 7.570204 5.852695 5.241093 14.983367 4.725388 41 H 7.517177 5.193809 5.485481 13.818747 4.710446 42 H 6.369780 3.226828 2.152147 12.899186 3.902476 43 H 3.357138 7.250618 8.661664 7.742299 5.762668 44 H 7.132246 2.102471 2.148144 11.956868 4.873164 45 H 4.091621 8.320723 10.051255 5.636787 7.076579 46 H 2.444205 5.663569 7.849801 5.658016 4.701767 47 H 5.835122 9.702627 11.605977 3.487270 8.848402 48 H 4.841722 7.568932 9.783932 3.491764 7.113571 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482001 17 C 3.549968 3.642855 1.395767 3.601159 4.884311 18 C 3.663611 4.371765 5.852718 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799369 2.524884 3.396939 5.990148 5.387963 22 C 3.912727 4.484232 6.145718 4.781233 2.437344 23 C 5.070392 5.069189 2.796047 5.194129 6.515619 24 C 4.920591 5.483937 6.970592 5.317218 3.576232 25 C 5.569166 3.463338 4.003406 6.467172 6.132841 26 C 6.151598 6.644093 8.278205 6.580341 4.721845 27 C 5.190713 5.701136 6.951213 5.363729 4.109383 28 C 7.339792 7.762506 9.368959 7.652158 5.968762 29 C 6.551826 6.969470 8.214740 6.629829 5.495023 30 C 7.515408 7.907679 9.344762 7.677377 6.295498 31 C 8.888672 9.227586 10.637522 8.981044 7.706235 32 H 1.095328 2.815804 2.628404 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741755 1.088957 2.866751 4.219558 3.051481 35 H 2.160799 4.173319 3.534676 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774831 3.728331 39 H 3.727192 3.887349 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960712 2.863731 3.701958 6.235198 5.548601 43 H 4.950111 5.345788 7.143920 5.831276 3.498589 44 H 6.420019 4.446005 4.796293 7.181276 6.979340 45 H 6.339329 6.843928 8.563878 6.879198 4.850097 46 H 4.531413 5.076778 6.085975 4.612427 3.697335 47 H 8.283442 8.680560 10.363707 8.624423 6.868943 48 H 7.015922 7.390500 8.451712 6.966335 6.128706 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417143 4.103812 6.807888 4.130211 4.723700 22 C 6.633714 7.237396 1.373183 7.994898 8.514924 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865155 7.703645 1.467805 9.218401 9.079862 25 C 4.582540 4.099700 7.261283 5.181078 4.747029 26 C 9.092608 9.071443 2.508775 10.460333 10.444092 27 C 8.030584 7.448688 2.476563 9.331245 8.825804 28 C 10.275565 10.049381 3.777756 11.633850 11.432993 29 C 9.344921 8.606022 3.756577 10.625771 9.969507 30 C 10.392742 9.845531 4.267535 11.713214 11.222279 31 C 11.731304 11.053830 5.696822 13.035216 12.418191 32 H 2.754045 3.835821 4.316415 3.981574 4.806939 33 H 4.122584 4.470536 3.576212 5.447885 5.721539 34 H 2.914149 4.171973 4.665154 4.198053 5.169110 35 H 4.575887 3.812388 4.067586 5.600032 4.977796 36 H 3.399734 2.967745 5.339085 4.184390 3.826427 37 H 4.577054 4.602294 4.331059 5.543172 5.560887 38 H 3.984041 2.882581 4.847208 5.034265 4.194024 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320358 4.597800 7.070784 3.958578 5.097451 43 H 7.550589 8.273169 2.218366 8.902948 9.538852 44 H 5.463951 4.625816 7.983087 5.940671 5.159620 45 H 9.235526 9.481425 2.741139 10.607375 10.829536 46 H 7.247075 6.471921 2.660819 8.502532 7.838273 47 H 11.219622 11.088385 4.657047 12.587212 12.470982 48 H 9.670079 8.673513 4.626602 10.893232 10.000719 21 22 23 24 25 21 C 0.000000 22 C 6.829436 0.000000 23 C 4.713157 8.822863 0.000000 24 C 7.815457 2.537918 9.737218 0.000000 25 C 2.086972 7.640474 5.231008 7.968321 0.000000 26 C 8.917566 3.035368 11.051383 1.402877 9.143513 27 C 7.919601 3.766431 9.657656 1.403077 7.714443 28 C 9.954425 4.416508 12.138671 2.424502 9.966879 29 C 9.068052 4.950277 10.879323 2.424609 8.669172 30 C 10.025640 5.215751 12.064660 2.800011 9.754409 31 C 11.255638 6.621425 13.323849 4.229327 10.833233 32 H 4.794826 4.236005 4.840826 5.688540 5.922405 33 H 3.252652 3.763329 6.105228 4.577664 3.887587 34 H 2.649064 4.456846 5.153439 5.924502 4.131686 35 H 6.297631 4.863580 5.741087 4.854748 6.446498 36 H 5.964914 5.804037 4.338235 6.371787 6.410812 37 H 6.875215 4.702625 5.954684 5.379267 7.495091 38 H 3.676753 5.578004 5.087420 5.513401 3.139375 39 H 4.575437 7.201778 3.376996 7.304221 4.136879 40 H 4.611762 8.511837 2.163332 9.949845 5.906654 41 H 5.541808 9.383766 2.145451 9.744812 5.234351 42 H 1.080808 6.889378 4.799779 8.197955 3.146937 43 H 7.558636 1.081069 9.793959 2.946644 8.433483 44 H 3.131877 8.475294 5.779019 8.553484 1.081059 45 H 9.110001 2.745812 11.316197 2.163445 9.561188 46 H 7.253990 4.022260 8.733370 2.146481 6.938764 47 H 10.843015 5.084530 13.140600 3.409980 10.914751 48 H 9.361442 5.891431 11.013594 3.410165 8.730146 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812776 6.127531 8.077194 7.505802 8.383892 33 H 5.690334 4.832159 6.773180 6.067579 6.938382 34 H 6.973456 6.357864 8.186587 7.667390 8.495839 35 H 6.174785 4.652564 7.111882 5.832431 6.968717 36 H 7.656755 6.333061 8.709093 7.565845 8.673111 37 H 6.516016 5.584956 7.613678 6.829665 7.754291 38 H 6.856335 5.120957 7.694567 6.191330 7.408902 39 H 8.699062 6.870082 9.567974 7.933637 9.231420 40 H 11.135137 10.169962 12.358016 11.492366 12.525593 41 H 11.131714 9.360054 12.045606 10.422531 11.726641 42 H 9.235087 8.464870 10.355041 9.672225 10.556909 43 H 2.934253 4.309057 4.265955 5.311092 5.296436 44 H 9.730983 8.148865 10.445557 8.983862 10.106325 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250127 3.316147 0.000000 34 H 9.856606 2.587002 1.779317 0.000000 35 H 8.208821 3.061827 4.260694 4.715315 0.000000 36 H 9.947955 2.505960 4.735146 4.531409 1.776324 37 H 9.061615 2.488038 4.899694 4.856966 1.774671 38 H 8.570435 4.032745 2.550151 3.470676 3.470064 39 H 10.370784 4.283729 4.506147 4.628509 3.475039 40 H 13.874469 4.519462 6.127197 4.670323 6.485317 41 H 12.857266 5.782255 6.574380 6.174249 5.530607 42 H 11.835412 4.719743 3.649637 2.548351 6.702730 43 H 6.631402 5.175815 4.582213 5.222797 5.926080 44 H 11.089773 6.855888 4.776306 5.183149 7.044042 45 H 4.584501 6.847593 5.920754 7.007396 6.632494 46 H 4.601719 5.549506 4.321229 5.839560 3.811175 47 H 2.670963 8.961073 7.676662 9.038035 8.127285 48 H 2.672963 8.032912 6.545535 8.189614 6.060305 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088295 4.639653 2.414610 0.000000 40 H 5.007027 6.211945 6.009323 4.953640 0.000000 41 H 4.482187 6.253613 4.750752 2.505188 4.301126 42 H 6.199941 7.012995 4.499762 5.237888 4.202576 43 H 6.851013 5.680481 6.555430 8.257257 9.353653 44 H 7.085195 8.241494 3.659493 4.497563 6.696781 45 H 7.965988 6.713471 7.401214 9.220220 11.194677 46 H 5.503716 4.984985 4.189083 5.838885 9.392120 47 H 9.694860 8.521724 8.734339 10.631885 13.275114 48 H 7.813037 7.251738 6.267080 7.895843 11.816494 41 42 43 44 45 41 H 0.000000 42 H 6.004473 0.000000 43 H 10.426354 7.552423 0.000000 44 H 5.442953 4.163520 9.270929 0.000000 45 H 11.588510 9.306030 2.292177 10.230952 0.000000 46 H 8.328688 7.862720 4.770688 7.345189 4.296477 47 H 13.103768 11.198951 4.726712 11.402297 2.462744 48 H 10.348068 10.056249 6.330296 8.922990 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4994457757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450973616 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3341 1623. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3171 2920. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000305 -0.000000824 -0.000000499 2 9 0.000000204 -0.000000209 0.000000288 3 9 -0.000000252 0.000000901 0.000000789 4 8 -0.000000135 0.000000357 0.000000250 5 7 0.000000107 -0.000000058 0.000000893 6 7 -0.000000147 -0.000000169 -0.000000520 7 7 0.000000227 0.000000236 0.000000939 8 7 0.000000429 0.000000005 0.000001586 9 7 -0.000000238 -0.000000241 -0.000000926 10 6 -0.000000046 0.000000127 0.000000098 11 6 -0.000000130 0.000000059 -0.000000267 12 6 0.000000241 -0.000000220 0.000000414 13 6 -0.000000120 0.000000341 0.000000327 14 6 -0.000000279 0.000000270 -0.000000575 15 6 0.000000164 -0.000000276 -0.000000507 16 6 0.000000053 0.000000174 0.000000313 17 6 -0.000000245 0.000000705 0.000000503 18 6 0.000000009 -0.000000569 -0.000000675 19 6 -0.000000012 0.000000334 0.000000561 20 6 -0.000000273 0.000000913 0.000000596 21 6 0.000000362 -0.000000064 0.000001135 22 6 0.000000236 -0.000000805 -0.000000551 23 6 -0.000000272 0.000000705 0.000000612 24 6 0.000000121 -0.000000456 -0.000000616 25 6 0.000000185 0.000000328 0.000001313 26 6 0.000000197 -0.000000703 -0.000000877 27 6 -0.000000154 -0.000000100 -0.000000653 28 6 0.000000050 -0.000000637 -0.000000975 29 6 -0.000000059 -0.000000044 -0.000000672 30 6 -0.000000040 -0.000000323 -0.000000816 31 6 -0.000000068 -0.000000234 -0.000000936 32 1 0.000000020 -0.000000165 -0.000000282 33 1 0.000000304 -0.000000299 0.000000349 34 1 0.000000324 -0.000000407 0.000000359 35 1 -0.000000410 0.000000419 -0.000000506 36 1 -0.000000381 0.000000479 -0.000000427 37 1 -0.000000342 0.000000171 -0.000000845 38 1 -0.000000095 0.000000416 0.000000455 39 1 -0.000000359 0.000000863 0.000000417 40 1 0.000000043 0.000000188 0.000000553 41 1 -0.000000469 0.000001202 0.000000680 42 1 0.000000517 -0.000000313 0.000001016 43 1 0.000000372 -0.000001096 -0.000000739 44 1 0.000000182 0.000000526 0.000001548 45 1 0.000000245 -0.000000952 -0.000001005 46 1 -0.000000226 0.000000097 -0.000000443 47 1 0.000000142 -0.000000867 -0.000001119 48 1 -0.000000290 0.000000217 -0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001586 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000039 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 61 DE= -4.87D-11 DEPred=-2.06D-11 R= 2.36D+00 Trust test= 2.36D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00131 0.00328 0.00368 0.00493 0.00540 Eigenvalues --- 0.00827 0.01009 0.01317 0.01385 0.01511 Eigenvalues --- 0.01815 0.01863 0.01886 0.02042 0.02060 Eigenvalues --- 0.02122 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02322 Eigenvalues --- 0.02472 0.02488 0.02515 0.02825 0.03987 Eigenvalues --- 0.04711 0.04929 0.05087 0.05503 0.05650 Eigenvalues --- 0.05686 0.05701 0.05901 0.06565 0.06611 Eigenvalues --- 0.07503 0.07947 0.08327 0.09226 0.12417 Eigenvalues --- 0.14685 0.14987 0.15876 0.15933 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16010 Eigenvalues --- 0.16039 0.16086 0.16214 0.16568 0.16915 Eigenvalues --- 0.17362 0.19432 0.20334 0.21876 0.22275 Eigenvalues --- 0.22665 0.22837 0.23431 0.23864 0.24087 Eigenvalues --- 0.24541 0.24677 0.24803 0.24996 0.25022 Eigenvalues --- 0.25156 0.25465 0.25870 0.26210 0.27426 Eigenvalues --- 0.27904 0.28903 0.29593 0.31523 0.31848 Eigenvalues --- 0.32864 0.33132 0.34233 0.34441 0.34469 Eigenvalues --- 0.34546 0.34632 0.34733 0.34899 0.35330 Eigenvalues --- 0.35352 0.35401 0.35420 0.35470 0.35528 Eigenvalues --- 0.35564 0.35901 0.35983 0.36047 0.36230 Eigenvalues --- 0.37045 0.41063 0.41677 0.42416 0.42735 Eigenvalues --- 0.42889 0.44721 0.45296 0.45378 0.45957 Eigenvalues --- 0.46482 0.46775 0.47047 0.47440 0.47619 Eigenvalues --- 0.48228 0.49440 0.49671 0.50251 0.52219 Eigenvalues --- 0.52793 0.53806 0.55064 0.56246 0.60588 Eigenvalues --- 0.64672 0.65412 1.26594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-3.35055213D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49922 0.50078 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 -0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 0.00000 -0.00000 3.23893 R3 2.56100 0.00000 -0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 -0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 -0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 0.00000 -0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 -0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 -0.00000 0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 -0.00000 0.00000 -0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 0.00000 2.83880 R21 2.06987 -0.00000 -0.00000 0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 -0.00000 0.00000 0.00000 2.05783 R24 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 -0.00000 0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 -0.00000 0.00000 2.06575 R29 2.61834 0.00000 -0.00000 0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 -0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 -0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 -0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 -0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 -0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 -0.00000 0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 0.00000 -0.00000 2.04243 R39 2.04292 0.00000 -0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 -0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 -0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 -0.00000 0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 -0.00000 0.00000 -0.00000 2.64938 R50 2.05109 0.00000 -0.00000 0.00000 0.00000 2.05109 R51 2.70102 -0.00000 -0.00000 0.00000 -0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 -0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 -0.00000 0.00000 0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 -0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 -0.00000 0.00000 1.90713 A14 1.91769 0.00000 -0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 -0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 0.00000 -0.00000 1.85755 A18 1.92500 0.00000 -0.00000 0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 -0.00000 0.00000 -0.00000 1.91059 A20 1.88478 0.00000 -0.00000 0.00000 -0.00000 1.88478 A21 1.91841 0.00000 0.00000 -0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 0.00000 0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 -0.00000 0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 -0.00000 0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 -0.00000 0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 0.00000 1.91917 A31 1.92875 -0.00000 -0.00000 0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 -0.00000 0.00000 -0.00000 1.92375 A33 1.89956 0.00000 -0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 -0.00000 0.00000 1.89491 A36 1.98368 0.00000 -0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 -0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 -0.00000 0.00000 -0.00000 2.08186 A40 2.04551 0.00000 0.00000 -0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 -0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 -0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 -0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 -0.00000 0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 -0.00000 0.00000 2.11215 A50 2.12185 -0.00000 -0.00000 0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 -0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 -0.00000 0.00000 -0.00000 2.09242 A54 1.92817 0.00000 -0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 -0.00000 0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 -0.00000 0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 -0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 0.00000 2.08622 A62 2.12766 -0.00000 -0.00000 0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 -0.00000 0.00000 2.12618 A64 2.08067 -0.00000 -0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 -0.00000 0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 -0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 -0.00000 0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 -0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 -0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 -0.00000 0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 0.00000 2.09081 A79 2.10281 -0.00000 -0.00000 0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 -0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 0.00000 2.09596 A84 3.14069 -0.00000 -0.00000 0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 -0.00000 0.00000 -3.12072 D3 -0.00480 -0.00000 -0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 -0.00000 0.00000 3.12487 D5 -2.84284 0.00000 -0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 -0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 -0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 -0.00000 0.00000 0.00000 -0.02250 D17 3.12512 0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99059 -0.00000 -0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 -0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 -0.00000 0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 D23 -3.12614 0.00000 -0.00000 -0.00000 -0.00000 -3.12614 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 -0.00000 0.00000 0.00000 3.13082 D26 0.01894 0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 -0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 -0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 0.00000 -0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 -0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 -0.00000 -0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 -0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 -0.00000 -0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 -0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 -0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 -0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 -0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 -0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 -0.00000 0.00000 1.21289 D48 -3.04497 0.00000 -0.00000 -0.00000 -0.00000 -3.04497 D49 0.08918 -0.00000 -0.00000 0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 -0.00000 0.00000 -0.94240 D53 2.19176 0.00000 -0.00000 0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 -0.00000 0.00000 -1.04855 D58 3.13723 0.00000 0.00000 -0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 -0.00000 0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 -0.00000 -0.00000 -0.00000 1.88658 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23445 -0.00000 -0.00000 -0.00000 -0.00000 -2.23446 D66 0.92455 0.00000 0.00000 -0.00000 -0.00000 0.92455 D67 -0.14731 -0.00000 -0.00000 -0.00000 -0.00000 -0.14732 D68 3.01169 0.00000 0.00000 -0.00000 -0.00000 3.01169 D69 -0.00364 -0.00000 -0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 -0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 0.00000 0.01663 D75 0.00258 0.00000 -0.00000 0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 -0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 -0.00000 0.00000 0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 -0.00000 0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 -0.00000 -0.00000 -0.00000 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D89 -2.95819 -0.00000 -0.00003 0.00000 -0.00003 -2.95822 D90 0.18626 -0.00000 -0.00003 0.00000 -0.00003 0.18623 D91 0.20057 -0.00000 -0.00004 -0.00000 -0.00004 0.20053 D92 -2.93817 -0.00000 -0.00004 0.00000 -0.00004 -2.93820 D93 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 -0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00000 0.00000 -0.00000 0.02616 D103 0.00902 0.00000 -0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 -0.00000 0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 -0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12314 D112 -0.01171 0.00000 0.00000 -0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 -0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.738838D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666346 2.622483 2 9 0 -3.555398 -0.966408 1.769296 3 9 0 -6.962338 -0.892108 -1.447331 4 8 0 -0.771059 0.250105 -1.225937 5 7 0 -2.107287 1.983595 0.748225 6 7 0 1.548476 -1.080828 0.259655 7 7 0 -1.831400 2.689221 -0.369667 8 7 0 -3.692635 3.487777 0.625278 9 7 0 8.589018 0.983228 -1.724632 10 6 0 -1.492579 -0.226754 -0.115883 11 6 0 -0.878226 -1.597557 0.293011 12 6 0 -1.353532 0.788752 1.046293 13 6 0 -2.971504 -0.419543 -0.464817 14 6 0 -0.803506 -2.546902 -0.904048 15 6 0 0.481441 -1.427270 0.908639 16 6 0 -3.932298 -0.775421 0.481626 17 6 0 -3.422678 -0.232979 -1.772410 18 6 0 2.645159 -0.978011 1.082926 19 6 0 -5.275447 -0.939931 0.183827 20 6 0 -4.760321 -0.388430 -2.123520 21 6 0 -3.225105 2.461881 1.316278 22 6 0 2.398284 -1.257585 2.404487 23 6 0 -5.667545 -0.739280 -1.133404 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810314 3.580031 -0.396363 26 6 0 5.129165 -0.655855 1.223951 27 6 0 3.962950 -0.088739 -0.816017 28 6 0 6.328589 -0.255218 0.657056 29 6 0 5.157636 0.313121 -1.393425 30 6 0 6.348406 0.233659 -0.657671 31 6 0 7.583535 0.646734 -1.246547 32 1 0 -1.543337 -2.020638 1.053520 33 1 0 -0.298604 1.051321 1.156143 34 1 0 -1.723738 0.385130 1.987497 35 1 0 -0.125568 -2.143521 -1.657497 36 1 0 -1.792201 -2.676840 -1.352161 37 1 0 -0.433343 -3.525589 -0.587628 38 1 0 -0.968634 1.203504 -1.299702 39 1 0 -2.689896 0.035170 -2.525502 40 1 0 -5.988764 -1.212165 0.953030 41 1 0 -5.102125 -0.241724 -3.142309 42 1 0 -3.647404 2.040623 2.217583 43 1 0 3.080204 -1.234546 3.243036 44 1 0 -2.879192 4.322344 -1.179253 45 1 0 5.130930 -1.048395 2.236112 46 1 0 3.033764 -0.031045 -1.373128 47 1 0 7.253811 -0.322628 1.220367 48 1 0 5.177846 0.690794 -2.410787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559713 4.266599 6.299651 0.000000 5 N 4.998819 3.441239 6.054887 2.947509 0.000000 6 N 2.562494 5.323686 8.682360 3.059184 4.795206 7 N 5.880288 4.572850 6.349315 2.794067 1.350446 8 N 7.090416 4.600801 5.845516 4.737629 2.188837 9 N 9.348664 12.786534 15.666475 9.401978 11.023915 10 C 3.819915 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595659 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952127 4.149414 6.400368 2.815655 4.995524 15 C 1.750866 4.153214 7.826036 2.989774 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238441 9.935471 4.302285 5.609713 19 C 6.538955 2.339440 2.347033 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138551 4.572966 21 C 5.876636 3.473828 5.731814 4.168592 1.341998 22 C 1.713969 5.994546 10.128738 5.049538 5.792118 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602624 11.069883 5.075485 6.561580 25 C 7.021415 5.090711 6.192243 3.991888 2.086369 26 C 4.708572 8.707208 12.385315 6.452546 7.717464 27 C 4.964609 7.998731 10.972962 4.763789 6.602212 28 C 6.082430 9.971763 13.471556 7.362473 8.728379 29 C 6.284087 9.357187 12.179871 5.931395 7.756047 30 C 6.762601 10.267213 13.381585 7.142126 8.748575 31 C 8.187966 11.652182 14.628423 8.364028 9.983904 32 H 2.799622 2.381622 6.073995 3.308868 4.055259 33 H 3.260593 3.879935 7.413525 2.557238 2.075300 34 H 3.274412 2.286754 6.393146 3.354398 2.058640 35 H 4.394227 4.989211 6.953534 2.516415 5.171827 36 H 4.824113 3.972144 5.470342 3.102526 5.121577 37 H 3.893253 4.674583 7.092397 3.844132 5.910813 38 H 5.154296 4.562742 6.351210 0.976446 2.469631 39 H 6.420029 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390487 42 H 5.764207 3.041654 5.746416 4.830854 2.129372 43 H 2.451573 6.802575 11.089160 6.083431 6.594739 44 H 7.967113 6.092790 6.628307 4.585797 3.127419 45 H 4.443003 8.699249 12.642758 6.964578 7.987400 46 H 4.885012 7.359809 10.033394 3.818034 5.915177 47 H 6.789381 10.842268 14.475491 8.408981 9.652552 48 H 7.107214 9.822879 12.280794 6.081739 8.045114 6 7 8 9 10 6 N 0.000000 7 N 5.102243 0.000000 8 N 6.962405 2.256502 0.000000 9 N 7.600457 10.645725 12.752797 0.000000 10 C 3.180957 2.946543 4.380331 10.280599 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540590 2.417661 3.596303 10.323282 1.549594 13 C 4.625190 3.312598 4.120132 11.713265 1.531712 14 C 3.005894 5.362753 6.863181 10.067507 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493763 4.140316 4.272344 12.835255 2.571047 17 C 5.436958 3.610970 4.434615 12.073205 2.543502 18 C 1.375158 5.966423 7.766617 6.859905 4.372918 19 C 6.825799 5.033742 4.722792 14.126717 3.861158 20 C 6.779371 4.596359 4.870403 13.425551 3.838605 21 C 6.037742 2.199207 1.322319 12.288493 3.504496 22 C 2.313810 6.415874 7.923594 7.771490 4.749073 23 C 7.357189 5.201338 4.986104 14.372410 4.327629 24 C 2.446966 6.678414 8.638370 5.392420 5.468736 25 C 6.415062 1.323830 1.353053 11.766582 4.038156 26 C 3.732533 7.885342 9.764848 4.832320 6.769548 27 C 2.823296 6.441334 8.571860 4.834790 5.502003 28 C 4.867138 8.735520 10.697474 3.509377 7.859320 29 C 4.207351 7.452554 9.616699 3.511854 6.793301 30 C 5.060503 8.545289 10.632862 2.592412 7.873154 31 C 6.455622 9.673762 11.778254 1.163095 9.187884 32 H 3.327578 4.928612 5.928364 10.927303 2.141985 33 H 2.959976 2.712984 4.211601 9.343089 2.162661 34 H 3.980182 3.297977 3.919007 10.976819 2.202735 35 H 2.758117 5.284294 7.046030 9.258783 2.814123 36 H 4.037986 5.455405 6.747178 11.013834 2.760630 37 H 3.259195 6.373848 7.828245 10.150133 3.496690 38 H 3.739734 1.953634 4.042726 9.569629 1.929140 39 H 5.192914 3.525426 4.780523 11.346987 2.703412 40 H 7.570205 5.852693 5.241095 14.983369 4.725388 41 H 7.517177 5.193806 5.485486 13.818744 4.710446 42 H 6.369781 3.226828 2.152147 12.899193 3.902478 43 H 3.357138 7.250616 8.661659 7.742304 5.762667 44 H 7.132249 2.102471 2.148144 11.956880 4.873165 45 H 4.091627 8.320691 10.051216 5.636786 7.076570 46 H 2.444198 5.663621 7.849852 5.658016 4.701781 47 H 5.835125 9.702604 11.605947 3.487270 8.848395 48 H 4.841718 7.568977 9.783979 3.491764 7.113582 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371764 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396942 5.990150 5.387963 22 C 3.912727 4.484229 6.145717 4.781234 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483938 6.970592 5.317217 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132841 26 C 6.151601 6.644081 8.278202 6.580352 4.721848 27 C 5.190709 5.701155 6.951218 5.363714 4.109381 28 C 7.339794 7.762496 9.368955 7.652166 5.968763 29 C 6.551823 6.969488 8.214745 6.629815 5.495022 30 C 7.515408 7.907684 9.344763 7.677374 6.295498 31 C 8.888671 9.227591 10.637523 8.981040 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051481 35 H 2.160799 4.173320 3.534676 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610795 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701962 6.235200 5.548601 43 H 4.950110 5.345786 7.143919 5.831277 3.498589 44 H 6.420019 4.446006 4.796293 7.181278 6.979341 45 H 6.339336 6.843904 8.563872 6.879220 4.850101 46 H 4.531406 5.076813 6.085984 4.612398 3.697331 47 H 8.283445 8.680543 10.363702 8.624436 6.868946 48 H 7.015917 7.390527 8.451719 6.966313 6.128703 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417146 4.103815 6.807887 4.130214 4.723704 22 C 6.633713 7.237395 1.373183 7.994897 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865156 7.703645 1.467805 9.218402 9.079861 25 C 4.582540 4.099700 7.261283 5.181077 4.747030 26 C 9.092605 9.071440 2.508776 10.460330 10.444090 27 C 8.030589 7.448691 2.476563 9.331249 8.825806 28 C 10.275563 10.049378 3.777757 11.633848 11.432991 29 C 9.344926 8.606024 3.756578 10.625775 9.969508 30 C 10.392744 9.845531 4.267535 11.713214 11.222278 31 C 11.731305 11.053829 5.696823 13.035217 12.418189 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576212 5.447885 5.721538 34 H 2.914149 4.171972 4.665154 4.198053 5.169110 35 H 4.575887 3.812389 4.067587 5.600032 4.977796 36 H 3.399733 2.967746 5.339086 4.184389 3.826428 37 H 4.577054 4.602294 4.331060 5.543171 5.560888 38 H 3.984040 2.882580 4.847208 5.034264 4.194022 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320363 4.597805 7.070782 3.958584 5.097456 43 H 7.550588 8.273168 2.218366 8.902947 9.538851 44 H 5.463950 4.625816 7.983087 5.940670 5.159620 45 H 9.235521 9.481422 2.741140 10.607371 10.829534 46 H 7.247084 6.471928 2.660819 8.502539 7.838277 47 H 11.219617 11.088380 4.657047 12.587208 12.470978 48 H 9.670086 8.673517 4.626602 10.893238 10.000721 21 22 23 24 25 21 C 0.000000 22 C 6.829432 0.000000 23 C 4.713161 8.822863 0.000000 24 C 7.815457 2.537919 9.737219 0.000000 25 C 2.086972 7.640470 5.231008 7.968323 0.000000 26 C 8.917547 3.035367 11.051381 1.402877 9.143494 27 C 7.919627 3.766434 9.657659 1.403077 7.714473 28 C 9.954410 4.416508 12.138669 2.424502 9.966864 29 C 9.068077 4.950280 10.879325 2.424609 8.669202 30 C 10.025646 5.215753 12.064660 2.800011 9.754416 31 C 11.255644 6.621427 13.323849 4.229328 10.833242 32 H 4.794827 4.236005 4.840827 5.688540 5.922405 33 H 3.252651 3.763325 6.105228 4.577666 3.887588 34 H 2.649063 4.456844 5.153439 5.924504 4.131686 35 H 6.297634 4.863581 5.741086 4.854748 6.446500 36 H 5.964917 5.804038 4.338235 6.371786 6.410814 37 H 6.875216 4.702627 5.954684 5.379267 7.495093 38 H 3.676755 5.578002 5.087419 5.513402 3.139377 39 H 4.575440 7.201776 3.376996 7.304220 4.136880 40 H 4.611765 8.511837 2.163332 9.949846 5.906653 41 H 5.541812 9.383765 2.145451 9.744812 5.234351 42 H 1.080808 6.889373 4.799785 8.197955 3.146937 43 H 7.558631 1.081069 9.793959 2.946646 8.433480 44 H 3.131877 8.475291 5.779018 8.553486 1.081059 45 H 9.109965 2.745808 11.316194 2.163446 9.561151 46 H 7.254036 4.022264 8.733375 2.146481 6.938818 47 H 10.842988 5.084528 13.140597 3.409980 10.914723 48 H 9.361483 5.891435 11.013598 3.410165 8.730194 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812779 6.127528 8.077197 7.505799 8.383892 33 H 5.690318 4.832183 6.773168 6.067602 6.938388 34 H 6.973444 6.357882 8.186579 7.667407 8.495844 35 H 6.174797 4.652548 7.111890 5.832416 6.968714 36 H 7.656765 6.333047 8.709101 7.565832 8.673108 37 H 6.516033 5.584935 7.613691 6.829645 7.754287 38 H 6.856325 5.120973 7.694558 6.191345 7.408905 39 H 8.699059 6.870085 9.567971 7.933639 9.231419 40 H 11.135135 10.169967 12.358014 11.492370 12.525595 41 H 11.131712 9.360055 12.045604 10.422531 11.726639 42 H 9.235067 8.464893 10.355026 9.672248 10.556914 43 H 2.934251 4.309063 4.265955 5.311098 5.296440 44 H 9.730963 8.148896 10.445541 8.983894 10.106332 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250134 3.316146 0.000000 34 H 9.856612 2.587001 1.779317 0.000000 35 H 8.208817 3.061827 4.260695 4.715315 0.000000 36 H 9.947951 2.505960 4.735146 4.531408 1.776324 37 H 9.061610 2.488038 4.899694 4.856965 1.774671 38 H 8.570438 4.032744 2.550152 3.470676 3.470065 39 H 10.370782 4.283730 4.506146 4.628509 3.475040 40 H 13.874470 4.519463 6.127198 4.670323 6.485317 41 H 12.857264 5.782256 6.574380 6.174249 5.530607 42 H 11.835418 4.719743 3.649636 2.548351 6.702733 43 H 6.631407 5.175814 4.582210 5.222795 5.926081 44 H 11.089783 6.855888 4.776306 5.183149 7.044044 45 H 4.584501 6.847600 5.920724 7.007373 6.632516 46 H 4.601719 5.549500 4.321273 5.839591 3.811141 47 H 2.670963 8.961077 7.676642 9.038020 8.127299 48 H 2.672963 8.032907 6.545569 8.189639 6.060280 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088297 4.639654 2.414609 0.000000 40 H 5.007026 6.211945 6.009323 4.953640 0.000000 41 H 4.482188 6.253614 4.750751 2.505188 4.301126 42 H 6.199944 7.012996 4.499764 5.237893 4.202581 43 H 6.851013 5.680482 6.555429 8.257255 9.353652 44 H 7.085197 8.241495 3.659495 4.497564 6.696779 45 H 7.966008 6.713504 7.401196 9.220217 11.194673 46 H 5.503691 4.984945 4.189116 5.838890 9.392128 47 H 9.694873 8.521745 8.734325 10.631880 13.275110 48 H 7.813015 7.251706 6.267104 7.895846 11.816501 41 42 43 44 45 41 H 0.000000 42 H 6.004479 0.000000 43 H 10.426353 7.552417 0.000000 44 H 5.442953 4.163520 9.270926 0.000000 45 H 11.588509 9.305994 2.292166 10.230914 0.000000 46 H 8.328690 7.862762 4.770696 7.345245 4.296478 47 H 13.103764 11.198924 4.726709 11.402267 2.462743 48 H 10.348068 10.056286 6.330304 8.923043 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992823727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449339819 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1452 415. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2440 943. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000249 -0.000000745 -0.000000542 2 9 0.000000193 -0.000000207 0.000000264 3 9 -0.000000260 0.000000896 0.000000782 4 8 -0.000000146 0.000000375 0.000000178 5 7 0.000000353 -0.000000078 0.000000784 6 7 0.000000027 -0.000000184 -0.000000471 7 7 0.000000108 0.000000220 0.000001035 8 7 0.000000344 0.000000172 0.000001389 9 7 -0.000000120 -0.000000191 -0.000000984 10 6 -0.000000014 0.000000144 0.000000196 11 6 -0.000000042 -0.000000030 -0.000000270 12 6 0.000000216 -0.000000168 0.000000420 13 6 -0.000000073 0.000000330 0.000000350 14 6 -0.000000316 0.000000284 -0.000000533 15 6 -0.000000037 -0.000000319 -0.000000405 16 6 0.000000000 0.000000148 0.000000408 17 6 -0.000000281 0.000000717 0.000000409 18 6 0.000000166 -0.000000486 -0.000000591 19 6 -0.000000039 0.000000342 0.000000506 20 6 -0.000000343 0.000000903 0.000000601 21 6 0.000000407 -0.000000138 0.000001136 22 6 0.000000267 -0.000000822 -0.000000740 23 6 -0.000000192 0.000000715 0.000000649 24 6 -0.000000026 -0.000000436 -0.000000748 25 6 0.000000237 0.000000289 0.000001382 26 6 0.000000083 -0.000000735 -0.000000909 27 6 -0.000000084 -0.000000104 -0.000000528 28 6 0.000000110 -0.000000682 -0.000000924 29 6 -0.000000254 -0.000000042 -0.000000649 30 6 -0.000000087 -0.000000317 -0.000000849 31 6 -0.000000114 -0.000000260 -0.000000905 32 1 0.000000010 -0.000000172 -0.000000298 33 1 0.000000245 -0.000000299 0.000000332 34 1 0.000000326 -0.000000409 0.000000367 35 1 -0.000000384 0.000000436 -0.000000540 36 1 -0.000000391 0.000000478 -0.000000435 37 1 -0.000000339 0.000000173 -0.000000853 38 1 -0.000000083 0.000000403 0.000000471 39 1 -0.000000341 0.000000857 0.000000409 40 1 0.000000062 0.000000191 0.000000559 41 1 -0.000000455 0.000001200 0.000000689 42 1 0.000000465 -0.000000335 0.000001112 43 1 0.000000382 -0.000001100 -0.000000756 44 1 0.000000164 0.000000510 0.000001578 45 1 0.000000266 -0.000001000 -0.000000993 46 1 -0.000000167 0.000000129 -0.000000426 47 1 0.000000177 -0.000000890 -0.000001112 48 1 -0.000000274 0.000000240 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001578 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000018 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 62 DE= 5.82D-11 DEPred=-1.74D-11 R=-3.35D+00 Trust test=-3.35D+00 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00161 0.00309 0.00365 0.00478 0.00541 Eigenvalues --- 0.00823 0.01008 0.01290 0.01384 0.01511 Eigenvalues --- 0.01815 0.01862 0.01887 0.02041 0.02060 Eigenvalues --- 0.02122 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02321 Eigenvalues --- 0.02471 0.02485 0.02514 0.02825 0.03987 Eigenvalues --- 0.04710 0.04930 0.05087 0.05505 0.05649 Eigenvalues --- 0.05686 0.05701 0.05897 0.06558 0.06598 Eigenvalues --- 0.07506 0.07948 0.08321 0.09222 0.12401 Eigenvalues --- 0.14679 0.14976 0.15860 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16010 Eigenvalues --- 0.16035 0.16087 0.16186 0.16557 0.16912 Eigenvalues --- 0.17358 0.19439 0.20318 0.21857 0.22253 Eigenvalues --- 0.22657 0.22800 0.23409 0.23863 0.24063 Eigenvalues --- 0.24548 0.24658 0.24808 0.24995 0.25012 Eigenvalues --- 0.25153 0.25467 0.25870 0.26214 0.27403 Eigenvalues --- 0.27897 0.28888 0.29590 0.31512 0.31846 Eigenvalues --- 0.32870 0.33138 0.34233 0.34441 0.34469 Eigenvalues --- 0.34545 0.34634 0.34732 0.34904 0.35327 Eigenvalues --- 0.35351 0.35401 0.35419 0.35470 0.35528 Eigenvalues --- 0.35565 0.35898 0.35982 0.36052 0.36233 Eigenvalues --- 0.37038 0.41054 0.41685 0.42411 0.42712 Eigenvalues --- 0.42884 0.44704 0.45305 0.45383 0.45955 Eigenvalues --- 0.46484 0.46757 0.47050 0.47442 0.47622 Eigenvalues --- 0.48221 0.49449 0.49663 0.50225 0.52252 Eigenvalues --- 0.52793 0.53813 0.55032 0.56251 0.60605 Eigenvalues --- 0.64662 0.65339 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-4.71774446D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60986058D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23445 D66 0.92455 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14731 D68 3.01169 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95822 0.00000 0.00000 0.00003 0.00003 -2.95820 D90 0.18623 0.00000 0.00000 0.00003 0.00003 0.18625 D91 0.20053 0.00000 0.00000 0.00003 0.00003 0.20056 D92 -2.93820 0.00000 0.00000 0.00003 0.00003 -2.93818 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02616 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12314 0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.776848D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666344 2.622486 2 9 0 -3.555397 -0.966402 1.769299 3 9 0 -6.962339 -0.892111 -1.447326 4 8 0 -0.771059 0.250099 -1.225939 5 7 0 -2.107285 1.983597 0.748218 6 7 0 1.548476 -1.080829 0.259657 7 7 0 -1.831397 2.689220 -0.369676 8 7 0 -3.692633 3.487778 0.625264 9 7 0 8.589015 0.983237 -1.724628 10 6 0 -1.492579 -0.226755 -0.115883 11 6 0 -0.878227 -1.597557 0.293015 12 6 0 -1.353530 0.788754 1.046290 13 6 0 -2.971504 -0.419545 -0.464815 14 6 0 -0.803508 -2.546906 -0.904042 15 6 0 0.481440 -1.427269 0.908642 16 6 0 -3.932298 -0.775419 0.481629 17 6 0 -3.422679 -0.232985 -1.772409 18 6 0 2.645159 -0.978012 1.082927 19 6 0 -5.275447 -0.939929 0.183831 20 6 0 -4.760322 -0.388436 -2.123518 21 6 0 -3.225104 2.461885 1.316267 22 6 0 2.398285 -1.257585 2.404488 23 6 0 -5.667546 -0.739282 -1.133400 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810310 3.580030 -0.396376 26 6 0 5.129169 -0.655883 1.223942 27 6 0 3.962945 -0.088710 -0.816006 28 6 0 6.328592 -0.255244 0.657048 29 6 0 5.157630 0.313153 -1.393412 30 6 0 6.348404 0.233664 -0.657668 31 6 0 7.583533 0.646741 -1.246543 32 1 0 -1.543338 -2.020636 1.053525 33 1 0 -0.298602 1.051323 1.156138 34 1 0 -1.723737 0.385135 1.987495 35 1 0 -0.125570 -2.143527 -1.657492 36 1 0 -1.792203 -2.676844 -1.352154 37 1 0 -0.433344 -3.525592 -0.587619 38 1 0 -0.968633 1.203499 -1.299706 39 1 0 -2.689897 0.035161 -2.525502 40 1 0 -5.988763 -1.212161 0.953035 41 1 0 -5.102126 -0.241734 -3.142307 42 1 0 -3.647405 2.040629 2.217573 43 1 0 3.080206 -1.234543 3.243036 44 1 0 -2.879188 4.322339 -1.179269 45 1 0 5.130937 -1.048449 2.236093 46 1 0 3.033755 -0.030995 -1.373109 47 1 0 7.253818 -0.322677 1.220350 48 1 0 5.177837 0.690850 -2.410766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559714 4.266599 6.299651 0.000000 5 N 4.998822 3.441240 6.054887 2.947509 0.000000 6 N 2.562494 5.323685 8.682360 3.059184 4.795204 7 N 5.880290 4.572851 6.349317 2.794067 1.350446 8 N 7.090419 4.600801 5.845514 4.737627 2.188837 9 N 9.348663 12.786531 15.666475 9.401977 11.023907 10 C 3.819916 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595662 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149414 6.400368 2.815655 4.995524 15 C 1.750866 4.153214 7.826035 2.989775 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318722 17 C 6.226161 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238440 9.935471 4.302286 5.609713 19 C 6.538955 2.339440 2.347033 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138551 4.572966 21 C 5.876639 3.473828 5.731811 4.168590 1.341998 22 C 1.713969 5.994546 10.128738 5.049540 5.792120 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602623 11.069882 5.075485 6.561577 25 C 7.021417 5.090712 6.192244 3.991886 2.086369 26 C 4.708572 8.707211 12.385315 6.452550 7.717476 27 C 4.964607 7.998725 10.972960 4.763783 6.602192 28 C 6.082429 9.971764 13.471557 7.362476 8.728387 29 C 6.284085 9.357182 12.179870 5.931389 7.756027 30 C 6.762600 10.267210 13.381585 7.142125 8.748569 31 C 8.187965 11.652180 14.628423 8.364027 9.983897 32 H 2.799622 2.381622 6.073994 3.308868 4.055260 33 H 3.260596 3.879935 7.413525 2.557238 2.075300 34 H 3.274415 2.286754 6.393146 3.354398 2.058640 35 H 4.394226 4.989212 6.953533 2.516414 5.171826 36 H 4.824112 3.972145 5.470342 3.102526 5.121577 37 H 3.893252 4.674584 7.092397 3.844132 5.910813 38 H 5.154298 4.562742 6.351211 0.976446 2.469630 39 H 6.420030 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599296 4.761566 5.390487 42 H 5.764211 3.041652 5.746411 4.830852 2.129372 43 H 2.451574 6.802575 11.089160 6.083432 6.594741 44 H 7.967116 6.092791 6.628309 4.585796 3.127419 45 H 4.443004 8.699254 12.642758 6.964585 7.987423 46 H 4.885010 7.359799 10.033391 3.818021 5.915142 47 H 6.789381 10.842272 14.475492 8.408986 9.652568 48 H 7.107213 9.822871 12.280792 6.081729 8.045083 6 7 8 9 10 6 N 0.000000 7 N 5.102241 0.000000 8 N 6.962403 2.256502 0.000000 9 N 7.600458 10.645715 12.752788 0.000000 10 C 3.180956 2.946543 4.380330 10.280597 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540589 2.417661 3.596303 10.323276 1.549594 13 C 4.625189 3.312599 4.120130 11.713263 1.531712 14 C 3.005895 5.362753 6.863179 10.067510 2.545410 15 C 1.296058 4.891706 6.454524 8.858748 2.527377 16 C 5.493763 4.140317 4.272343 12.835254 2.571047 17 C 5.436958 3.610972 4.434612 12.073205 2.543502 18 C 1.375158 5.966422 7.766617 6.859904 4.372918 19 C 6.825798 5.033744 4.722791 14.126716 3.861158 20 C 6.779370 4.596361 4.870400 13.425551 3.838605 21 C 6.037740 2.199207 1.322319 12.288485 3.504495 22 C 2.313810 6.415876 7.923597 7.771488 4.749074 23 C 7.357189 5.201340 4.986102 14.372410 4.327629 24 C 2.446966 6.678410 8.638369 5.392420 5.468735 25 C 6.415060 1.323830 1.353053 11.766572 4.038156 26 C 3.732531 7.885354 9.764862 4.832320 6.769551 27 C 2.823298 6.441311 8.571837 4.834790 5.501996 28 C 4.867137 8.735528 10.697485 3.509378 7.859322 29 C 4.207353 7.452531 9.616676 3.511854 6.793295 30 C 5.060503 8.545282 10.632855 2.592412 7.873153 31 C 6.455622 9.673754 11.778245 1.163095 9.187883 32 H 3.327578 4.928612 5.928364 10.927304 2.141985 33 H 2.959974 2.712983 4.211601 9.343083 2.162661 34 H 3.980181 3.297977 3.919007 10.976814 2.202735 35 H 2.758118 5.284293 7.046027 9.258788 2.814122 36 H 4.037987 5.455405 6.747176 11.013838 2.760630 37 H 3.259196 6.373848 7.828244 10.150138 3.496690 38 H 3.739733 1.953633 4.042724 9.569625 1.929140 39 H 5.192914 3.525427 4.780519 11.346987 2.703412 40 H 7.570204 5.852695 5.241095 14.983367 4.725388 41 H 7.517177 5.193808 5.485482 13.818745 4.710446 42 H 6.369780 3.226828 2.152147 12.899186 3.902476 43 H 3.357138 7.250617 8.661662 7.742301 5.762668 44 H 7.132246 2.102471 2.148144 11.956868 4.873165 45 H 4.091622 8.320714 10.051244 5.636787 7.076576 46 H 2.444204 5.663581 7.849812 5.658016 4.701770 47 H 5.835123 9.702620 11.605968 3.487271 8.848400 48 H 4.841721 7.568942 9.783942 3.491764 7.113573 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482001 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371764 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396940 5.990149 5.387963 22 C 3.912727 4.484231 6.145718 4.781234 2.437344 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920590 5.483937 6.970592 5.317218 3.576232 25 C 5.569166 3.463338 4.003406 6.467173 6.132841 26 C 6.151599 6.644090 8.278204 6.580344 4.721846 27 C 5.190712 5.701140 6.951214 5.363725 4.109382 28 C 7.339793 7.762503 9.368957 7.652160 5.968762 29 C 6.551826 6.969473 8.214741 6.629825 5.495023 30 C 7.515408 7.907680 9.344762 7.677377 6.295498 31 C 8.888672 9.227586 10.637522 8.981043 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741755 1.088957 2.866751 4.219558 3.051481 35 H 2.160799 4.173319 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960713 2.863731 3.701959 6.235199 5.548601 43 H 4.950111 5.345788 7.143919 5.831277 3.498589 44 H 6.420019 4.446006 4.796293 7.181276 6.979340 45 H 6.339331 6.843921 8.563876 6.879204 4.850098 46 H 4.531411 5.076786 6.085976 4.612420 3.697334 47 H 8.283443 8.680555 10.363705 8.624427 6.868944 48 H 7.015920 7.390506 8.451713 6.966330 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417145 4.103813 6.807887 4.130213 4.723701 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865155 7.703645 1.467805 9.218401 9.079861 25 C 4.582541 4.099700 7.261283 5.181078 4.747029 26 C 9.092607 9.071442 2.508776 10.460332 10.444092 27 C 8.030584 7.448688 2.476563 9.331245 8.825804 28 C 10.275564 10.049380 3.777756 11.633849 11.432992 29 C 9.344922 8.606021 3.756577 10.625771 9.969507 30 C 10.392742 9.845530 4.267535 11.713213 11.222278 31 C 11.731303 11.053829 5.696823 13.035216 12.418190 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576212 5.447885 5.721539 34 H 2.914149 4.171972 4.665154 4.198053 5.169110 35 H 4.575887 3.812388 4.067586 5.600032 4.977796 36 H 3.399733 2.967746 5.339086 4.184390 3.826427 37 H 4.577054 4.602294 4.331059 5.543171 5.560888 38 H 3.984041 2.882581 4.847208 5.034264 4.194023 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320360 4.597801 7.070783 3.958580 5.097452 43 H 7.550588 8.273169 2.218366 8.902947 9.538852 44 H 5.463951 4.625816 7.983086 5.940671 5.159620 45 H 9.235525 9.481424 2.741139 10.607374 10.829535 46 H 7.247077 6.471922 2.660819 8.502533 7.838273 47 H 11.219621 11.088383 4.657047 12.587210 12.470980 48 H 9.670080 8.673513 4.626602 10.893233 10.000719 21 22 23 24 25 21 C 0.000000 22 C 6.829435 0.000000 23 C 4.713158 8.822863 0.000000 24 C 7.815456 2.537918 9.737218 0.000000 25 C 2.086972 7.640472 5.231009 7.968320 0.000000 26 C 8.917560 3.035368 11.051382 1.402877 9.143507 27 C 7.919607 3.766432 9.657657 1.403077 7.714449 28 C 9.954420 4.416508 12.138670 2.424502 9.966873 29 C 9.068056 4.950278 10.879323 2.424609 8.669177 30 C 10.025640 5.215752 12.064659 2.800011 9.754409 31 C 11.255638 6.621426 13.323849 4.229327 10.833233 32 H 4.794827 4.236005 4.840826 5.688540 5.922406 33 H 3.252651 3.763327 6.105228 4.577664 3.887588 34 H 2.649064 4.456846 5.153439 5.924502 4.131686 35 H 6.297632 4.863581 5.741086 4.854749 6.446498 36 H 5.964915 5.804037 4.338235 6.371787 6.410813 37 H 6.875215 4.702626 5.954684 5.379268 7.495092 38 H 3.676754 5.578004 5.087420 5.513401 3.139376 39 H 4.575437 7.201777 3.376996 7.304220 4.136879 40 H 4.611763 8.511837 2.163332 9.949845 5.906654 41 H 5.541809 9.383766 2.145451 9.744812 5.234351 42 H 1.080808 6.889377 4.799781 8.197954 3.146937 43 H 7.558634 1.081069 9.793959 2.946645 8.433482 44 H 3.131877 8.475293 5.779019 8.553483 1.081059 45 H 9.109991 2.745811 11.316196 2.163445 9.561177 46 H 7.254000 4.022261 8.733371 2.146481 6.938776 47 H 10.843007 5.084529 13.140599 3.409980 10.914742 48 H 9.361450 5.891432 11.013594 3.410165 8.730156 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127530 8.077195 7.505801 8.383892 33 H 5.690329 4.832164 6.773176 6.067584 6.938383 34 H 6.973453 6.357868 8.186585 7.667393 8.495840 35 H 6.174789 4.652561 7.111885 5.832428 6.968717 36 H 7.656758 6.333058 8.709096 7.565842 8.673111 37 H 6.516021 5.584951 7.613682 6.829660 7.754291 38 H 6.856332 5.120960 7.694564 6.191332 7.408902 39 H 8.699061 6.870082 9.567973 7.933637 9.231419 40 H 11.135136 10.169963 12.358015 11.492367 12.525593 41 H 11.131713 9.360054 12.045605 10.422530 11.726640 42 H 9.235081 8.464874 10.355036 9.672230 10.556909 43 H 2.934253 4.309058 4.265955 5.311093 5.296437 44 H 9.730976 8.148870 10.445551 8.983867 10.106324 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250128 3.316147 0.000000 34 H 9.856607 2.587002 1.779317 0.000000 35 H 8.208820 3.061827 4.260695 4.715315 0.000000 36 H 9.947954 2.505960 4.735146 4.531408 1.776324 37 H 9.061615 2.488038 4.899694 4.856965 1.774671 38 H 8.570434 4.032745 2.550151 3.470676 3.470064 39 H 10.370783 4.283729 4.506146 4.628508 3.475039 40 H 13.874469 4.519462 6.127197 4.670323 6.485317 41 H 12.857265 5.782255 6.574380 6.174249 5.530607 42 H 11.835412 4.719743 3.649637 2.548351 6.702731 43 H 6.631403 5.175815 4.582212 5.222797 5.926080 44 H 11.089773 6.855888 4.776306 5.183149 7.044042 45 H 4.584501 6.847595 5.920746 7.007390 6.632500 46 H 4.601719 5.549505 4.321239 5.839567 3.811167 47 H 2.670963 8.961074 7.676656 9.038031 8.127289 48 H 2.672963 8.032910 6.545543 8.189620 6.060299 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088296 4.639654 2.414610 0.000000 40 H 5.007027 6.211945 6.009323 4.953640 0.000000 41 H 4.482187 6.253613 4.750752 2.505188 4.301126 42 H 6.199942 7.012995 4.499762 5.237889 4.202578 43 H 6.851013 5.680481 6.555429 8.257256 9.353652 44 H 7.085196 8.241494 3.659493 4.497563 6.696781 45 H 7.965994 6.713480 7.401209 9.220219 11.194676 46 H 5.503710 4.984975 4.189090 5.838886 9.392121 47 H 9.694864 8.521730 8.734334 10.631883 13.275113 48 H 7.813032 7.251730 6.267085 7.895843 11.816495 41 42 43 44 45 41 H 0.000000 42 H 6.004474 0.000000 43 H 10.426353 7.552421 0.000000 44 H 5.442953 4.163520 9.270927 0.000000 45 H 11.588510 9.306021 2.292174 10.230941 0.000000 46 H 8.328688 7.862730 4.770690 7.345202 4.296477 47 H 13.103766 11.198943 4.726712 11.402287 2.462743 48 H 10.348067 10.056257 6.330298 8.923001 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4994279852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450795779 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2929. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2301 1680. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2807 2615. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000277 -0.000000789 -0.000000514 2 9 0.000000194 -0.000000210 0.000000265 3 9 -0.000000261 0.000000897 0.000000786 4 8 -0.000000134 0.000000352 0.000000217 5 7 0.000000203 -0.000000049 0.000000876 6 7 -0.000000053 -0.000000182 -0.000000493 7 7 0.000000215 0.000000224 0.000000939 8 7 0.000000439 0.000000046 0.000001500 9 7 -0.000000223 -0.000000231 -0.000000932 10 6 -0.000000018 0.000000110 0.000000128 11 6 -0.000000108 0.000000026 -0.000000275 12 6 0.000000239 -0.000000195 0.000000418 13 6 -0.000000109 0.000000338 0.000000323 14 6 -0.000000299 0.000000269 -0.000000555 15 6 0.000000090 -0.000000279 -0.000000460 16 6 0.000000031 0.000000160 0.000000362 17 6 -0.000000251 0.000000710 0.000000480 18 6 0.000000034 -0.000000514 -0.000000655 19 6 -0.000000005 0.000000337 0.000000554 20 6 -0.000000303 0.000000909 0.000000599 21 6 0.000000342 -0.000000077 0.000001130 22 6 0.000000268 -0.000000818 -0.000000635 23 6 -0.000000243 0.000000712 0.000000612 24 6 0.000000059 -0.000000456 -0.000000659 25 6 0.000000147 0.000000333 0.000001381 26 6 0.000000132 -0.000000712 -0.000000901 27 6 -0.000000154 -0.000000116 -0.000000578 28 6 0.000000060 -0.000000693 -0.000000855 29 6 -0.000000224 -0.000000039 -0.000000710 30 6 -0.000000122 -0.000000351 -0.000000787 31 6 0.000000113 -0.000000177 -0.000001020 32 1 0.000000013 -0.000000168 -0.000000293 33 1 0.000000277 -0.000000299 0.000000341 34 1 0.000000321 -0.000000406 0.000000362 35 1 -0.000000394 0.000000432 -0.000000524 36 1 -0.000000385 0.000000479 -0.000000433 37 1 -0.000000341 0.000000171 -0.000000846 38 1 -0.000000097 0.000000413 0.000000468 39 1 -0.000000351 0.000000860 0.000000413 40 1 0.000000046 0.000000187 0.000000552 41 1 -0.000000464 0.000001202 0.000000683 42 1 0.000000502 -0.000000318 0.000001050 43 1 0.000000379 -0.000001104 -0.000000740 44 1 0.000000186 0.000000510 0.000001561 45 1 0.000000252 -0.000000956 -0.000000998 46 1 -0.000000196 0.000000097 -0.000000441 47 1 0.000000177 -0.000000855 -0.000001117 48 1 -0.000000263 0.000000220 -0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001561 RMS 0.000000540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000035 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 63 DE= -2.18D-11 DEPred=-2.78D-12 R= 7.86D+00 Trust test= 7.86D+00 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00128 0.00329 0.00368 0.00495 0.00541 Eigenvalues --- 0.00827 0.01008 0.01313 0.01384 0.01511 Eigenvalues --- 0.01815 0.01863 0.01887 0.02042 0.02060 Eigenvalues --- 0.02122 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02321 Eigenvalues --- 0.02473 0.02488 0.02516 0.02826 0.03987 Eigenvalues --- 0.04715 0.04929 0.05086 0.05502 0.05648 Eigenvalues --- 0.05688 0.05701 0.05904 0.06566 0.06612 Eigenvalues --- 0.07502 0.07953 0.08329 0.09225 0.12412 Eigenvalues --- 0.14680 0.15001 0.15866 0.15933 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16010 Eigenvalues --- 0.16030 0.16087 0.16188 0.16565 0.16906 Eigenvalues --- 0.17349 0.19429 0.20338 0.21872 0.22274 Eigenvalues --- 0.22674 0.22835 0.23419 0.23860 0.24079 Eigenvalues --- 0.24540 0.24658 0.24806 0.24996 0.25019 Eigenvalues --- 0.25155 0.25463 0.25871 0.26222 0.27418 Eigenvalues --- 0.27899 0.28901 0.29591 0.31561 0.31864 Eigenvalues --- 0.32857 0.33159 0.34234 0.34441 0.34470 Eigenvalues --- 0.34542 0.34633 0.34733 0.34908 0.35326 Eigenvalues --- 0.35351 0.35395 0.35416 0.35468 0.35528 Eigenvalues --- 0.35564 0.35899 0.35987 0.36057 0.36240 Eigenvalues --- 0.37041 0.41065 0.41690 0.42405 0.42757 Eigenvalues --- 0.42896 0.44724 0.45287 0.45397 0.45936 Eigenvalues --- 0.46485 0.46756 0.47051 0.47440 0.47620 Eigenvalues --- 0.48221 0.49456 0.49667 0.50261 0.52254 Eigenvalues --- 0.52794 0.53821 0.55038 0.56255 0.60621 Eigenvalues --- 0.64642 0.65371 1.26532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.67041066D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27716339D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 -0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94198 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17762 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07269 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11032 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 0.00001 0.00001 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00001 -0.00001 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23445 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92455 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14731 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01169 0.00000 0.00000 -0.00000 -0.00000 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12959 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 -0.00001 -0.00001 -3.12477 D87 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95820 -0.00000 0.00000 -0.00009 -0.00009 -2.95829 D90 0.18625 -0.00000 0.00000 -0.00009 -0.00009 0.18616 D91 0.20056 -0.00000 0.00000 -0.00010 -0.00010 0.20046 D92 -2.93818 -0.00000 0.00000 -0.00010 -0.00010 -2.93827 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13129 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00001 0.00001 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13298 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000359 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.564361D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748106 -1.666360 2.622474 2 9 0 -3.555398 -0.966422 1.769289 3 9 0 -6.962338 -0.892093 -1.447338 4 8 0 -0.771057 0.250113 -1.225933 5 7 0 -2.107287 1.983590 0.748241 6 7 0 1.548476 -1.080829 0.259651 7 7 0 -1.831401 2.689224 -0.369647 8 7 0 -3.692635 3.487772 0.625307 9 7 0 8.589019 0.983216 -1.724641 10 6 0 -1.492579 -0.226753 -0.115884 11 6 0 -0.878226 -1.597558 0.293002 12 6 0 -1.353532 0.788744 1.046300 13 6 0 -2.971504 -0.419539 -0.464819 14 6 0 -0.803506 -2.546897 -0.904063 15 6 0 0.481440 -1.427275 0.908631 16 6 0 -3.932299 -0.775424 0.481620 17 6 0 -3.422677 -0.232964 -1.772411 18 6 0 2.645158 -0.978013 1.082924 19 6 0 -5.275447 -0.939931 0.183820 20 6 0 -4.760321 -0.388411 -2.123523 21 6 0 -3.225105 2.461872 1.316299 22 6 0 2.398282 -1.257594 2.404482 23 6 0 -5.667545 -0.739268 -1.133409 24 6 0 3.930254 -0.573914 0.500097 25 6 0 -2.810315 3.580034 -0.396335 26 6 0 5.129154 -0.655782 1.223976 27 6 0 3.962961 -0.088811 -0.816045 28 6 0 6.328578 -0.255148 0.657079 29 6 0 5.157647 0.313045 -1.393455 30 6 0 6.348407 0.233654 -0.657676 31 6 0 7.583536 0.646725 -1.246554 32 1 0 -1.543337 -2.020644 1.053508 33 1 0 -0.298603 1.051312 1.156152 34 1 0 -1.723738 0.385115 1.987501 35 1 0 -0.125566 -2.143511 -1.657509 36 1 0 -1.792200 -2.676830 -1.352178 37 1 0 -0.433344 -3.525586 -0.587648 38 1 0 -0.968634 1.203513 -1.299692 39 1 0 -2.689895 0.035190 -2.525500 40 1 0 -5.988765 -1.212171 0.953020 41 1 0 -5.102124 -0.241697 -3.142310 42 1 0 -3.647403 2.040607 2.217602 43 1 0 3.080200 -1.234564 3.243033 44 1 0 -2.879194 4.322352 -1.179220 45 1 0 5.130912 -1.048258 2.236161 46 1 0 3.033783 -0.031170 -1.373175 47 1 0 7.253792 -0.322501 1.220411 48 1 0 5.177866 0.690661 -2.410838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442745 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559711 4.266599 6.299652 0.000000 5 N 4.998815 3.441240 6.054886 2.947510 0.000000 6 N 2.562493 5.323686 8.682361 3.059184 4.795205 7 N 5.880285 4.572849 6.349312 2.794068 1.350446 8 N 7.090411 4.600801 5.845514 4.737630 2.188836 9 N 9.348668 12.786536 15.666474 9.401978 11.023922 10 C 3.819913 2.890711 5.668661 1.407197 2.451570 11 C 2.841853 3.121699 6.367329 2.394272 3.813457 12 C 3.595656 2.907153 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952127 4.149412 6.400370 2.815656 4.995525 15 C 1.750865 4.153214 7.826037 2.989774 4.285001 16 C 5.223333 1.355221 3.593832 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238440 9.935472 4.302284 5.609709 19 C 6.538954 2.339440 2.347033 4.867560 4.347733 20 C 7.382439 4.115813 2.357923 4.138551 4.572965 21 C 5.876631 3.473829 5.731813 4.168593 1.341998 22 C 1.713969 5.994544 10.128737 5.049535 5.792112 23 C 7.491778 3.597001 1.341043 4.996301 4.861070 24 C 3.977937 7.602624 11.069882 5.075483 6.561577 25 C 7.021411 5.090710 6.192239 3.991889 2.086369 26 C 4.708572 8.707199 12.385311 6.452534 7.717428 27 C 4.964611 7.998742 10.972965 4.763802 6.602253 28 C 6.082430 9.971755 13.471552 7.362462 8.728349 29 C 6.284090 9.357198 12.179873 5.931405 7.756085 30 C 6.762603 10.267214 13.381584 7.142125 8.748579 31 C 8.187970 11.652185 14.628422 8.364027 9.983910 32 H 2.799622 2.381620 6.073996 3.308868 4.055258 33 H 3.260589 3.879936 7.413525 2.557238 2.075300 34 H 3.274408 2.286755 6.393145 3.354398 2.058640 35 H 4.394227 4.989211 6.953537 2.516417 5.171829 36 H 4.824113 3.972143 5.470344 3.102526 5.121578 37 H 3.893254 4.674580 7.092399 3.844134 5.910813 38 H 5.154294 4.562742 6.351209 0.976446 2.469632 39 H 6.420028 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578364 2.609983 5.840426 5.031967 41 H 8.335922 5.200134 2.599297 4.761566 5.390486 42 H 5.764201 3.041656 5.746417 4.830855 2.129372 43 H 2.451572 6.802572 11.089159 6.083429 6.594734 44 H 7.967110 6.092789 6.628302 4.585798 3.127419 45 H 4.443003 8.699233 12.642755 6.964561 7.987336 46 H 4.885015 7.359829 10.033401 3.818064 5.915257 47 H 6.789381 10.842255 14.475485 8.408965 9.652502 48 H 7.107218 9.822896 12.280798 6.081757 8.045179 6 7 8 9 10 6 N 0.000000 7 N 5.102243 0.000000 8 N 6.962404 2.256502 0.000000 9 N 7.600457 10.645733 12.752807 0.000000 10 C 3.180957 2.946543 4.380332 10.280600 0.000000 11 C 2.481331 4.441187 5.821676 10.017984 1.556831 12 C 3.540589 2.417661 3.596302 10.323287 1.549594 13 C 4.625190 3.312597 4.120132 11.713265 1.531712 14 C 3.005895 5.362754 6.863182 10.067501 2.545411 15 C 1.296058 4.891707 6.454523 8.858748 2.527377 16 C 5.493763 4.140315 4.272344 12.835256 2.571047 17 C 5.436959 3.610967 4.434614 12.073203 2.543502 18 C 1.375158 5.966420 7.766613 6.859906 4.372916 19 C 6.825799 5.033740 4.722791 14.126718 3.861158 20 C 6.779372 4.596356 4.870402 13.425548 3.838605 21 C 6.037740 2.199207 1.322319 12.288501 3.504497 22 C 2.313810 6.415869 7.923587 7.771494 4.749071 23 C 7.357190 5.201335 4.986103 14.372409 4.327629 24 C 2.446965 6.678412 8.638368 5.392422 5.468735 25 C 6.415062 1.323831 1.353053 11.766592 4.038157 26 C 3.732538 7.885305 9.764805 4.832321 6.769537 27 C 2.823289 6.441381 8.571907 4.834791 5.502015 28 C 4.867141 8.735488 10.697437 3.509378 7.859311 29 C 4.207346 7.452598 9.616745 3.511855 6.793311 30 C 5.060502 8.545294 10.632866 2.592413 7.873154 31 C 6.455621 9.673769 11.778261 1.163095 9.187885 32 H 3.327577 4.928611 5.928363 10.927302 2.141985 33 H 2.959974 2.712985 4.211601 9.343096 2.162661 34 H 3.980181 3.297977 3.919006 10.976825 2.202735 35 H 2.758118 5.284296 7.046033 9.258776 2.814124 36 H 4.037987 5.455405 6.747179 11.013827 2.760630 37 H 3.259197 6.373849 7.828246 10.150127 3.496690 38 H 3.739734 1.953635 4.042727 9.569631 1.929140 39 H 5.192915 3.525423 4.780522 11.346984 2.703412 40 H 7.570206 5.852691 5.241095 14.983370 4.725388 41 H 7.517178 5.193802 5.485484 13.818741 4.710446 42 H 6.369779 3.226828 2.152147 12.899200 3.902479 43 H 3.357138 7.250613 8.661653 7.742314 5.762665 44 H 7.132249 2.102471 2.148145 11.956890 4.873165 45 H 4.091637 8.320626 10.051139 5.636785 7.076554 46 H 2.444185 5.663712 7.849942 5.658017 4.701806 47 H 5.835130 9.702551 11.605886 3.487271 8.848381 48 H 4.841710 7.569052 9.784058 3.491765 7.113599 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529638 3.902941 3.069007 0.000000 15 C 1.502228 2.880420 3.850289 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853256 4.482002 17 C 3.549969 3.642854 1.395766 3.601163 4.884312 18 C 3.663612 4.371761 5.852717 4.278177 2.216730 19 C 4.447466 4.371912 2.449428 4.874843 5.822767 20 C 4.729935 4.799967 2.439699 4.669318 6.144042 21 C 4.799370 2.524884 3.396943 5.990151 5.387962 22 C 3.912726 4.484224 6.145716 4.781236 2.437343 23 C 5.070393 5.069188 2.796047 5.194131 6.515620 24 C 4.920591 5.483937 6.970592 5.317218 3.576232 25 C 5.569166 3.463338 4.003406 6.467175 6.132841 26 C 6.151607 6.644053 8.278194 6.580373 4.721852 27 C 5.190703 5.701187 6.951226 5.363687 4.109377 28 C 7.339798 7.762474 9.368948 7.652182 5.968766 29 C 6.551817 6.969516 8.214752 6.629790 5.495018 30 C 7.515407 7.907687 9.344762 7.677370 6.295498 31 C 8.888670 9.227596 10.637523 8.981035 7.706235 32 H 1.095328 2.815802 2.628405 2.157864 2.114900 33 H 2.845612 1.092650 3.454757 4.176903 2.610198 34 H 2.741753 1.088957 2.866751 4.219557 3.051480 35 H 2.160799 4.173321 3.534678 1.090872 2.732494 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704251 4.013087 1.093147 2.734701 38 H 3.223484 2.413268 2.709760 3.774833 3.728331 39 H 3.727193 3.887348 2.128965 3.585345 4.897901 40 H 5.167374 5.049529 3.426718 5.667200 6.473932 41 H 5.610797 5.714736 3.426387 5.366732 6.999422 42 H 4.960713 2.863730 3.701964 6.235201 5.548600 43 H 4.950110 5.345782 7.143917 5.831277 3.498588 44 H 6.420019 4.446006 4.796292 7.181279 6.979341 45 H 6.339348 6.843855 8.563861 6.879261 4.850111 46 H 4.531394 5.076874 6.086001 4.612345 3.697323 47 H 8.283452 8.680507 10.363691 8.624463 6.868950 48 H 7.015906 7.390574 8.451731 6.966273 6.128698 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785569 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417147 4.103816 6.807882 4.130215 4.723704 22 C 6.633712 7.237393 1.373183 7.994896 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865156 7.703644 1.467805 9.218402 9.079861 25 C 4.582539 4.099698 7.261280 5.181075 4.747026 26 C 9.092597 9.071435 2.508777 10.460325 10.444086 27 C 8.030598 7.448696 2.476563 9.331255 8.825809 28 C 10.275556 10.049372 3.777758 11.633843 11.432986 29 C 9.344934 8.606027 3.756578 10.625780 9.969510 30 C 10.392744 9.845529 4.267537 11.713215 11.222277 31 C 11.731306 11.053828 5.696825 13.035217 12.418187 32 H 2.754045 3.835823 4.316415 3.981576 4.806942 33 H 4.122584 4.470535 3.576207 5.447885 5.721538 34 H 2.914149 4.171972 4.665151 4.198053 5.169109 35 H 4.575888 3.812392 4.067588 5.600033 4.977800 36 H 3.399733 2.967749 5.339087 4.184390 3.826431 37 H 4.577053 4.602297 4.331064 5.543171 5.560891 38 H 3.984040 2.882578 4.847206 5.034263 4.194021 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320366 4.597807 7.070777 3.958586 5.097458 43 H 7.550586 8.273167 2.218367 8.902945 9.538850 44 H 5.463949 4.625813 7.983083 5.940667 5.159616 45 H 9.235509 9.481415 2.741142 10.607363 10.829530 46 H 7.247101 6.471939 2.660819 8.502552 7.838284 47 H 11.219606 11.088372 4.657048 12.587199 12.470972 48 H 9.670099 8.673524 4.626602 10.893247 10.000725 21 22 23 24 25 21 C 0.000000 22 C 6.829425 0.000000 23 C 4.713161 8.822862 0.000000 24 C 7.815455 2.537920 9.737218 0.000000 25 C 2.086972 7.640465 5.231005 7.968321 0.000000 26 C 8.917507 3.035364 11.051377 1.402877 9.143452 27 C 7.919669 3.766440 9.657663 1.403077 7.714522 28 C 9.954377 4.416508 12.138665 2.424503 9.966828 29 C 9.068117 4.950286 10.879328 2.424610 8.669250 30 C 10.025650 5.215757 12.064659 2.800012 9.754422 31 C 11.255651 6.621432 13.323848 4.229329 10.833250 32 H 4.794825 4.236005 4.840828 5.688540 5.922404 33 H 3.252651 3.763318 6.105228 4.577663 3.887589 34 H 2.649063 4.456839 5.153439 5.924502 4.131686 35 H 6.297636 4.863582 5.741089 4.854747 6.446504 36 H 5.964918 5.804039 4.338237 6.371786 6.410815 37 H 6.875216 4.702631 5.954686 5.379269 7.495094 38 H 3.676756 5.577999 5.087417 5.513401 3.139379 39 H 4.575440 7.201775 3.376996 7.304219 4.136878 40 H 4.611765 8.511836 2.163332 9.949846 5.906651 41 H 5.541812 9.383765 2.145451 9.744811 5.234348 42 H 1.080808 6.889365 4.799787 8.197952 3.146937 43 H 7.558625 1.081069 9.793958 2.946650 8.433476 44 H 3.131877 8.475285 5.779014 8.553484 1.081059 45 H 9.109894 2.745801 11.316190 2.163446 9.561078 46 H 7.254116 4.022272 8.733384 2.146480 6.938912 47 H 10.842933 5.084526 13.140590 3.409980 10.914664 48 H 9.361552 5.891443 11.013603 3.410166 8.730277 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791125 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402820 1.401992 0.000000 31 C 3.718069 3.719531 2.451962 2.453132 1.429318 32 H 6.812785 6.127522 8.077201 7.505793 8.383891 33 H 5.690283 4.832223 6.773141 6.067636 6.938392 34 H 6.973418 6.357910 8.186559 7.667432 8.495847 35 H 6.174818 4.652517 7.111906 5.832387 6.968709 36 H 7.656784 6.333022 8.709116 7.565807 8.673104 37 H 6.516067 5.584898 7.613717 6.829612 7.754284 38 H 6.856303 5.121000 7.694540 6.191368 7.408906 39 H 8.699054 6.870088 9.567966 7.933641 9.231417 40 H 11.135129 10.169974 12.358009 11.492377 12.525595 41 H 11.131710 9.360056 12.045600 10.422530 11.726637 42 H 9.235029 8.464932 10.354994 9.672285 10.556917 43 H 2.934245 4.309075 4.265954 5.311111 5.296449 44 H 9.730920 8.148947 10.445504 8.983944 10.106338 45 H 1.085615 3.405967 2.134696 3.876593 3.391148 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410283 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250140 3.316144 0.000000 34 H 9.856617 2.586999 1.779317 0.000000 35 H 8.208810 3.061826 4.260696 4.715315 0.000000 36 H 9.947945 2.505961 4.735145 4.531407 1.776323 37 H 9.061606 2.488037 4.899693 4.856963 1.774671 38 H 8.570440 4.032744 2.550153 3.470676 3.470067 39 H 10.370780 4.283731 4.506146 4.628508 3.475045 40 H 13.874472 4.519464 6.127198 4.670324 6.485318 41 H 12.857260 5.782258 6.574379 6.174248 5.530611 42 H 11.835424 4.719742 3.649635 2.548350 6.702735 43 H 6.631416 5.175813 4.582206 5.222790 5.926080 44 H 11.089791 6.855886 4.776307 5.183149 7.044048 45 H 4.584500 6.847613 5.920663 7.007326 6.632556 46 H 4.601720 5.549489 4.321350 5.839644 3.811078 47 H 2.670963 8.961084 7.676599 9.037986 8.127325 48 H 2.672964 8.032897 6.545625 8.189681 6.060233 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812267 0.000000 39 H 3.088300 4.639658 2.414607 0.000000 40 H 5.007027 6.211944 6.009322 4.953640 0.000000 41 H 4.482192 6.253618 4.750749 2.505188 4.301125 42 H 6.199945 7.012996 4.499765 5.237894 4.202584 43 H 6.851013 5.680483 6.555427 8.257255 9.353651 44 H 7.085197 8.241496 3.659496 4.497561 6.696776 45 H 7.966047 6.713568 7.401161 9.220212 11.194665 46 H 5.503642 4.984873 4.189174 5.838900 9.392141 47 H 9.694898 8.521789 8.734296 10.631872 13.275101 48 H 7.812975 7.251650 6.267146 7.895850 11.816511 41 42 43 44 45 41 H 0.000000 42 H 6.004480 0.000000 43 H 10.426352 7.552409 0.000000 44 H 5.442948 4.163520 9.270922 0.000000 45 H 11.588508 9.305925 2.292143 10.230839 0.000000 46 H 8.328694 7.862835 4.770711 7.345343 4.296478 47 H 13.103760 11.198871 4.726704 11.402205 2.462741 48 H 10.348069 10.056350 6.330320 8.923131 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864514 0.0631488 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992486508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449002834 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3127. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3483 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3127. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000254 -0.000000680 -0.000000429 2 9 0.000000195 -0.000000221 0.000000328 3 9 -0.000000287 0.000000885 0.000000758 4 8 -0.000000225 0.000000388 0.000000159 5 7 0.000000279 -0.000000075 0.000000713 6 7 -0.000000067 -0.000000329 -0.000000464 7 7 0.000000085 0.000000174 0.000001128 8 7 0.000000196 0.000000171 0.000001432 9 7 -0.000000173 -0.000000200 -0.000000955 10 6 -0.000000051 0.000000273 0.000000205 11 6 0.000000062 -0.000000302 -0.000000273 12 6 0.000000195 -0.000000153 0.000000400 13 6 -0.000000056 0.000000305 0.000000427 14 6 -0.000000386 0.000000382 -0.000000480 15 6 -0.000000002 -0.000000187 -0.000000541 16 6 0.000000098 0.000000197 0.000000310 17 6 -0.000000277 0.000000709 0.000000373 18 6 0.000000177 -0.000000415 -0.000000541 19 6 -0.000000140 0.000000332 0.000000450 20 6 -0.000000299 0.000000922 0.000000559 21 6 0.000000537 -0.000000136 0.000001162 22 6 0.000000225 -0.000000879 -0.000000725 23 6 -0.000000158 0.000000709 0.000000757 24 6 0.000000033 -0.000000427 -0.000000738 25 6 0.000000420 0.000000257 0.000001301 26 6 0.000000131 -0.000000733 -0.000000914 27 6 -0.000000048 -0.000000076 -0.000000553 28 6 0.000000105 -0.000000664 -0.000001068 29 6 -0.000000177 -0.000000007 -0.000000623 30 6 -0.000000111 -0.000000327 -0.000000795 31 6 -0.000000181 -0.000000297 -0.000000889 32 1 -0.000000008 -0.000000203 -0.000000295 33 1 0.000000203 -0.000000261 0.000000331 34 1 0.000000337 -0.000000397 0.000000375 35 1 -0.000000371 0.000000439 -0.000000558 36 1 -0.000000377 0.000000473 -0.000000432 37 1 -0.000000329 0.000000179 -0.000000873 38 1 -0.000000038 0.000000377 0.000000472 39 1 -0.000000360 0.000000849 0.000000408 40 1 0.000000083 0.000000190 0.000000584 41 1 -0.000000454 0.000001199 0.000000685 42 1 0.000000458 -0.000000334 0.000001096 43 1 0.000000409 -0.000001098 -0.000000777 44 1 0.000000120 0.000000539 0.000001574 45 1 0.000000269 -0.000001050 -0.000001001 46 1 -0.000000172 0.000000163 -0.000000435 47 1 0.000000165 -0.000000916 -0.000001102 48 1 -0.000000292 0.000000254 -0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001574 RMS 0.000000544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000057 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 64 DE= 3.41D-11 DEPred=-2.56D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00179 0.00305 0.00365 0.00471 0.00540 Eigenvalues --- 0.00821 0.01008 0.01280 0.01387 0.01511 Eigenvalues --- 0.01814 0.01861 0.01888 0.02041 0.02060 Eigenvalues --- 0.02122 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02326 Eigenvalues --- 0.02472 0.02487 0.02516 0.02824 0.03987 Eigenvalues --- 0.04716 0.04929 0.05084 0.05504 0.05648 Eigenvalues --- 0.05687 0.05701 0.05899 0.06556 0.06581 Eigenvalues --- 0.07501 0.07951 0.08319 0.09225 0.12397 Eigenvalues --- 0.14673 0.14948 0.15863 0.15926 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16007 0.16011 Eigenvalues --- 0.16031 0.16087 0.16183 0.16553 0.16907 Eigenvalues --- 0.17349 0.19454 0.20327 0.21846 0.22247 Eigenvalues --- 0.22646 0.22789 0.23406 0.23855 0.24065 Eigenvalues --- 0.24543 0.24654 0.24807 0.24996 0.25014 Eigenvalues --- 0.25152 0.25462 0.25869 0.26224 0.27435 Eigenvalues --- 0.27903 0.28884 0.29588 0.31538 0.31865 Eigenvalues --- 0.32861 0.33130 0.34233 0.34440 0.34470 Eigenvalues --- 0.34539 0.34637 0.34731 0.34905 0.35325 Eigenvalues --- 0.35351 0.35395 0.35418 0.35469 0.35528 Eigenvalues --- 0.35564 0.35900 0.35988 0.36051 0.36231 Eigenvalues --- 0.37045 0.41125 0.41702 0.42401 0.42711 Eigenvalues --- 0.42881 0.44690 0.45284 0.45383 0.45902 Eigenvalues --- 0.46480 0.46728 0.47043 0.47439 0.47628 Eigenvalues --- 0.48215 0.49435 0.49667 0.50240 0.52232 Eigenvalues --- 0.52795 0.53826 0.55024 0.56245 0.60582 Eigenvalues --- 0.64613 0.65342 1.26542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-7.42919353D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37367 0.62633 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 -0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 -0.00000 0.00000 2.65922 R6 1.84522 -0.00000 -0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 -0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 -0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 0.00000 2.44919 R11 2.59867 0.00000 -0.00000 0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 -0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 -0.00000 -0.00000 -0.00000 2.19793 R16 2.94198 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 -0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 -0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 -0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 -0.00000 0.00000 -0.00000 2.06481 R23 2.05783 0.00000 -0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 -0.00000 0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 -0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 -0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 -0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 -0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 -0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 -0.00000 0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 -0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 -0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 -0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 -0.00000 0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 -0.00000 0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 -0.00000 0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 -0.00000 0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 -0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 -0.00000 -0.00000 -0.00000 1.56037 A2 1.86159 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 -0.00000 0.00000 -0.00000 2.09053 A4 1.91170 0.00000 -0.00000 0.00000 0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 -0.00000 0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 -0.00000 0.00000 1.78977 A8 1.78944 -0.00000 -0.00000 0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 -0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 -0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 -0.00000 0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 -0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 -0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 -0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 -0.00000 0.00000 -0.00000 1.91841 A22 1.90278 0.00000 -0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 -0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 -0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 -0.00000 0.00000 0.00000 2.14436 A28 2.10447 0.00000 0.00000 -0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 -0.00000 0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 0.00000 1.89956 A34 1.89710 -0.00000 -0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17762 0.00000 -0.00000 0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 -0.00000 0.00000 -0.00000 2.13190 A43 2.05467 0.00000 -0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07269 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 -0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 -0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 -0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 -0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 0.00000 1.92817 A55 2.14068 0.00000 -0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 -0.00000 -0.00000 0.00000 -0.00000 2.21432 A57 1.92203 0.00000 -0.00000 0.00000 -0.00000 1.92203 A58 2.11032 0.00000 0.00000 -0.00000 0.00000 2.11033 A59 2.25076 -0.00000 -0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 -0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 -0.00000 0.00000 2.12766 A63 2.12618 -0.00000 -0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 -0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 -0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 -0.00000 0.00000 -0.00000 2.10797 A70 2.09853 0.00000 -0.00000 0.00000 -0.00000 2.09853 A71 2.07660 0.00000 0.00000 -0.00000 0.00000 2.07661 A72 2.10711 0.00000 -0.00000 0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 -0.00000 0.00000 2.08983 A78 2.09081 -0.00000 -0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 0.00000 0.00000 -0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 -0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 -0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 -0.00000 0.00000 3.14069 A85 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D1 0.00527 -0.00000 -0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 -0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 -0.00001 0.00000 -0.00001 3.12487 D5 -2.84285 -0.00000 0.00000 -0.00000 0.00000 -2.84285 D6 -0.75878 0.00000 0.00000 -0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 -0.00000 0.00000 1.35409 D8 3.00362 -0.00000 -0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 -0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 0.00000 -0.00000 0.00000 -0.00000 -1.01686 D11 1.05958 -0.00000 -0.00000 0.00000 -0.00000 1.05958 D12 3.12965 -0.00000 -0.00000 0.00000 -0.00000 3.12965 D13 1.93617 0.00000 -0.00000 0.00000 0.00000 1.93617 D14 -2.27057 -0.00000 -0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 0.00000 -0.00000 0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 -0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 -0.00000 0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 -0.00000 0.00000 -3.12615 D24 -0.00321 -0.00000 -0.00000 0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 -0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 -0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 -0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 -0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 -0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 0.00000 0.00000 -0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 -0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 -0.00000 0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 -0.00000 0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 -0.00000 0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 -0.00000 0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 -0.00000 0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 -0.00000 0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 -0.00000 0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 -0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 -0.00000 -0.00000 -0.00000 1.21289 D48 -3.04498 -0.00000 0.00000 -0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 -0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 -0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 -0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 -0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 -0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 -0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 -0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 -0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 -0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 -0.00000 0.00000 1.88657 D64 -1.23761 0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92455 -0.00000 -0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 0.00000 0.00000 -0.00000 0.00000 -0.14732 D68 3.01169 -0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 0.00000 0.00000 -0.00000 0.00000 -0.00364 D70 3.12959 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 -0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 -0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 -0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 -0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 -0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 -0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 -0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 -0.00000 -0.00000 -0.00000 0.00368 D86 -3.12477 -0.00000 0.00001 -0.00000 0.00001 -3.12476 D87 3.12872 -0.00000 -0.00000 0.00000 -0.00000 3.12872 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95829 0.00000 0.00006 0.00000 0.00006 -2.95823 D90 0.18616 0.00000 0.00006 0.00000 0.00006 0.18622 D91 0.20046 0.00000 0.00006 0.00000 0.00006 0.20052 D92 -2.93827 0.00000 0.00006 0.00000 0.00006 -2.93821 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 -0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 -0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00001 0.00000 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00001 0.00000 0.00001 -3.11829 D105 3.13129 -0.00000 -0.00000 0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 -0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 -0.00000 -0.00000 -0.00000 -0.00753 D108 3.13730 0.00000 -0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 -0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 -0.00000 -0.00000 -0.00000 3.12315 D112 -0.01171 -0.00000 -0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 -0.00000 0.00000 0.00140 D114 -3.13818 0.00000 0.00000 -0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 -0.00000 0.00000 -0.00000 -3.14056 D119 3.13298 -0.00000 -0.00000 0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 -0.00000 0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 -0.00000 0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 -0.00000 0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.913614D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666345 2.622482 2 9 0 -3.555398 -0.966411 1.769294 3 9 0 -6.962338 -0.892107 -1.447333 4 8 0 -0.771059 0.250107 -1.225936 5 7 0 -2.107289 1.983595 0.748228 6 7 0 1.548477 -1.080828 0.259655 7 7 0 -1.831402 2.689222 -0.369664 8 7 0 -3.692636 3.487776 0.625283 9 7 0 8.589019 0.983223 -1.724634 10 6 0 -1.492579 -0.226753 -0.115883 11 6 0 -0.878226 -1.597556 0.293010 12 6 0 -1.353533 0.788751 1.046295 13 6 0 -2.971504 -0.419543 -0.464817 14 6 0 -0.803506 -2.546901 -0.904050 15 6 0 0.481441 -1.427269 0.908638 16 6 0 -3.932299 -0.775422 0.481625 17 6 0 -3.422678 -0.232977 -1.772410 18 6 0 2.645159 -0.978010 1.082926 19 6 0 -5.275447 -0.939932 0.183826 20 6 0 -4.760321 -0.388428 -2.123521 21 6 0 -3.225107 2.461880 1.316282 22 6 0 2.398284 -1.257584 2.404486 23 6 0 -5.667545 -0.739279 -1.133405 24 6 0 3.930254 -0.573914 0.500098 25 6 0 -2.810315 3.580032 -0.396358 26 6 0 5.129164 -0.655845 1.223954 27 6 0 3.962952 -0.088749 -0.816021 28 6 0 6.328588 -0.255210 0.657059 29 6 0 5.157638 0.313109 -1.393430 30 6 0 6.348407 0.233657 -0.657672 31 6 0 7.583536 0.646731 -1.246549 32 1 0 -1.543337 -2.020638 1.053518 33 1 0 -0.298605 1.051321 1.156145 34 1 0 -1.723739 0.385128 1.987498 35 1 0 -0.125568 -2.143518 -1.657499 36 1 0 -1.792201 -2.676838 -1.352164 37 1 0 -0.433342 -3.525588 -0.587631 38 1 0 -0.968635 1.203506 -1.299700 39 1 0 -2.689896 0.035173 -2.525502 40 1 0 -5.988764 -1.212168 0.953027 41 1 0 -5.102124 -0.241721 -3.142309 42 1 0 -3.647405 2.040620 2.217586 43 1 0 3.080204 -1.234546 3.243036 44 1 0 -2.879193 4.322345 -1.179247 45 1 0 5.130928 -1.048376 2.236119 46 1 0 3.033767 -0.031062 -1.373135 47 1 0 7.253809 -0.322612 1.220372 48 1 0 5.177850 0.690774 -2.410795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559712 4.266599 6.299652 0.000000 5 N 4.998817 3.441240 6.054887 2.947509 0.000000 6 N 2.562493 5.323687 8.682361 3.059185 4.795207 7 N 5.880286 4.572850 6.349315 2.794067 1.350446 8 N 7.090414 4.600802 5.845517 4.737629 2.188837 9 N 9.348665 12.786535 15.666476 9.401980 11.023919 10 C 3.819914 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595657 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952127 4.149413 6.400368 2.815655 4.995524 15 C 1.750866 4.153214 7.826036 2.989774 4.285002 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238441 9.935472 4.302285 5.609714 19 C 6.538954 2.339440 2.347033 4.867560 4.347734 20 C 7.382438 4.115813 2.357923 4.138551 4.572966 21 C 5.876634 3.473830 5.731815 4.168592 1.341998 22 C 1.713969 5.994546 10.128738 5.049537 5.792117 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602625 11.069883 5.075485 6.561581 25 C 7.021413 5.090712 6.192243 3.991888 2.086369 26 C 4.708572 8.707207 12.385314 6.452545 7.717461 27 C 4.964609 7.998734 10.972963 4.763792 6.602220 28 C 6.082430 9.971763 13.471556 7.362472 8.728377 29 C 6.284087 9.357190 12.179872 5.931397 7.756054 30 C 6.762601 10.267214 13.381586 7.142127 8.748578 31 C 8.187967 11.652184 14.628424 8.364029 9.983908 32 H 2.799622 2.381622 6.073995 3.308868 4.055259 33 H 3.260591 3.879935 7.413525 2.557238 2.075300 34 H 3.274411 2.286754 6.393145 3.354398 2.058640 35 H 4.394227 4.989211 6.953533 2.516415 5.171827 36 H 4.824113 3.972144 5.470342 3.102526 5.121577 37 H 3.893255 4.674582 7.092397 3.844132 5.910813 38 H 5.154295 4.562742 6.351210 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390487 42 H 5.764205 3.041656 5.746417 4.830854 2.129372 43 H 2.451573 6.802574 11.089160 6.083430 6.594738 44 H 7.967111 6.092790 6.628307 4.585798 3.127419 45 H 4.443003 8.699247 12.642757 6.964576 7.987393 46 H 4.885012 7.359812 10.033395 3.818039 5.915190 47 H 6.789381 10.842267 14.475490 8.408980 9.652547 48 H 7.107215 9.822883 12.280795 6.081743 8.045126 6 7 8 9 10 6 N 0.000000 7 N 5.102244 0.000000 8 N 6.962406 2.256502 0.000000 9 N 7.600458 10.645729 12.752802 0.000000 10 C 3.180958 2.946543 4.380332 10.280601 0.000000 11 C 2.481331 4.441188 5.821677 10.017986 1.556832 12 C 3.540591 2.417661 3.596303 10.323285 1.549594 13 C 4.625190 3.312598 4.120132 11.713266 1.531712 14 C 3.005894 5.362753 6.863182 10.067505 2.545410 15 C 1.296058 4.891707 6.454524 8.858749 2.527377 16 C 5.493764 4.140316 4.272346 12.835257 2.571047 17 C 5.436958 3.610970 4.434615 12.073206 2.543502 18 C 1.375158 5.966423 7.766617 6.859905 4.372918 19 C 6.825799 5.033742 4.722793 14.126719 3.861158 20 C 6.779371 4.596359 4.870404 13.425551 3.838605 21 C 6.037743 2.199207 1.322319 12.288497 3.504496 22 C 2.313810 6.415873 7.923593 7.771490 4.749072 23 C 7.357189 5.201338 4.986106 14.372411 4.327629 24 C 2.446966 6.678415 8.638372 5.392421 5.468736 25 C 6.415063 1.323830 1.353053 11.766587 4.038157 26 C 3.732533 7.885339 9.764843 4.832321 6.769547 27 C 2.823295 6.441343 8.571869 4.834790 5.502005 28 C 4.867139 8.735517 10.697471 3.509378 7.859319 29 C 4.207351 7.452563 9.616708 3.511855 6.793303 30 C 5.060503 8.545292 10.632865 2.592413 7.873155 31 C 6.455622 9.673766 11.778258 1.163095 9.187886 32 H 3.327577 4.928612 5.928365 10.927303 2.141985 33 H 2.959977 2.712984 4.211601 9.343093 2.162661 34 H 3.980184 3.297977 3.919007 10.976822 2.202735 35 H 2.758117 5.284294 7.046030 9.258782 2.814123 36 H 4.037986 5.455405 6.747179 11.013833 2.760630 37 H 3.259194 6.373848 7.828246 10.150131 3.496690 38 H 3.739735 1.953634 4.042726 9.569631 1.929140 39 H 5.192914 3.525425 4.780523 11.346987 2.703412 40 H 7.570205 5.852693 5.241097 14.983370 4.725388 41 H 7.517177 5.193805 5.485486 13.818745 4.710446 42 H 6.369782 3.226828 2.152147 12.899197 3.902478 43 H 3.357138 7.250615 8.661658 7.742306 5.762666 44 H 7.132250 2.102471 2.148144 11.956885 4.873165 45 H 4.091628 8.320683 10.051206 5.636786 7.076568 46 H 2.444197 5.663636 7.849867 5.658017 4.701786 47 H 5.835126 9.702599 11.605941 3.487271 8.848394 48 H 4.841717 7.568990 9.783993 3.491764 7.113586 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371765 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799371 2.524884 3.396943 5.990151 5.387963 22 C 3.912727 4.484228 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483940 6.970593 5.317217 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132841 26 C 6.151602 6.644078 8.278201 6.580354 4.721848 27 C 5.190709 5.701162 6.951220 5.363709 4.109380 28 C 7.339795 7.762495 9.368955 7.652167 5.968764 29 C 6.551823 6.969494 8.214747 6.629811 5.495021 30 C 7.515408 7.907687 9.344763 7.677373 6.295498 31 C 8.888671 9.227595 10.637524 8.981039 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051481 35 H 2.160799 4.173320 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960714 2.863730 3.701963 6.235201 5.548601 43 H 4.950110 5.345785 7.143918 5.831277 3.498589 44 H 6.420019 4.446006 4.796294 7.181278 6.979341 45 H 6.339337 6.843898 8.563871 6.879225 4.850103 46 H 4.531405 5.076823 6.085987 4.612390 3.697330 47 H 8.283446 8.680540 10.363701 8.624439 6.868946 48 H 7.015915 7.390536 8.451722 6.966307 6.128703 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417148 4.103816 6.807887 4.130215 4.723704 22 C 6.633713 7.237394 1.373183 7.994897 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865156 7.703645 1.467805 9.218402 9.079862 25 C 4.582541 4.099701 7.261283 5.181078 4.747030 26 C 9.092604 9.071439 2.508776 10.460330 10.444090 27 C 8.030591 7.448692 2.476563 9.331250 8.825807 28 C 10.275562 10.049378 3.777757 11.633848 11.432991 29 C 9.344928 8.606025 3.756578 10.625776 9.969509 30 C 10.392745 9.845531 4.267536 11.713215 11.222279 31 C 11.731306 11.053830 5.696824 13.035218 12.418190 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576212 5.447885 5.721538 34 H 2.914149 4.171972 4.665155 4.198053 5.169109 35 H 4.575886 3.812389 4.067587 5.600031 4.977796 36 H 3.399732 2.967746 5.339086 4.184389 3.826428 37 H 4.577053 4.602295 4.331060 5.543171 5.560888 38 H 3.984040 2.882580 4.847208 5.034264 4.194022 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320365 4.597806 7.070782 3.958585 5.097457 43 H 7.550587 8.273168 2.218366 8.902947 9.538851 44 H 5.463951 4.625816 7.983087 5.940670 5.159620 45 H 9.235520 9.481421 2.741140 10.607370 10.829533 46 H 7.247087 6.471930 2.660819 8.502542 7.838278 47 H 11.219617 11.088380 4.657048 12.587207 12.470978 48 H 9.670089 8.673519 4.626602 10.893240 10.000722 21 22 23 24 25 21 C 0.000000 22 C 6.829431 0.000000 23 C 4.713162 8.822863 0.000000 24 C 7.815459 2.537919 9.737219 0.000000 25 C 2.086972 7.640469 5.231009 7.968324 0.000000 26 C 8.917543 3.035367 11.051381 1.402877 9.143489 27 C 7.919635 3.766435 9.657660 1.403077 7.714482 28 C 9.954407 4.416508 12.138669 2.424502 9.966861 29 C 9.068085 4.950281 10.879326 2.424609 8.669211 30 C 10.025649 5.215754 12.064660 2.800011 9.754420 31 C 11.255648 6.621428 13.323850 4.229328 10.833246 32 H 4.794827 4.236005 4.840827 5.688540 5.922406 33 H 3.252650 3.763324 6.105228 4.577667 3.887588 34 H 2.649063 4.456844 5.153439 5.924505 4.131686 35 H 6.297634 4.863581 5.741086 4.854747 6.446501 36 H 5.964917 5.804038 4.338235 6.371786 6.410815 37 H 6.875217 4.702628 5.954684 5.379266 7.495093 38 H 3.676755 5.578002 5.087419 5.513403 3.139377 39 H 4.575440 7.201776 3.376996 7.304221 4.136880 40 H 4.611766 8.511837 2.163332 9.949846 5.906654 41 H 5.541813 9.383765 2.145451 9.744812 5.234351 42 H 1.080808 6.889372 4.799786 8.197956 3.146937 43 H 7.558630 1.081069 9.793959 2.946646 8.433478 44 H 3.131877 8.475289 5.779018 8.553487 1.081059 45 H 9.109956 2.745807 11.316194 2.163446 9.561142 46 H 7.254049 4.022265 8.733377 2.146481 6.938833 47 H 10.842983 5.084528 13.140596 3.409980 10.914717 48 H 9.361495 5.891436 11.013599 3.410166 8.730209 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812780 6.127528 8.077197 7.505798 8.383891 33 H 5.690315 4.832191 6.773167 6.067609 6.938391 34 H 6.973443 6.357888 8.186578 7.667412 8.495846 35 H 6.174799 4.652543 7.111892 5.832411 6.968713 36 H 7.656767 6.333043 8.709102 7.565828 8.673107 37 H 6.516036 5.584928 7.613693 6.829639 7.754285 38 H 6.856323 5.120978 7.694557 6.191350 7.408907 39 H 8.699059 6.870086 9.567971 7.933640 9.231419 40 H 11.135134 10.169968 12.358014 11.492372 12.525596 41 H 11.131712 9.360055 12.045604 10.422531 11.726639 42 H 9.235064 8.464900 10.355024 9.672256 10.556917 43 H 2.934250 4.309064 4.265955 5.311100 5.296441 44 H 9.730958 8.148905 10.445538 8.983903 10.106336 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250138 3.316146 0.000000 34 H 9.856615 2.587000 1.779317 0.000000 35 H 8.208815 3.061827 4.260696 4.715315 0.000000 36 H 9.947950 2.505960 4.735146 4.531408 1.776323 37 H 9.061608 2.488038 4.899694 4.856965 1.774671 38 H 8.570440 4.032744 2.550152 3.470676 3.470065 39 H 10.370783 4.283730 4.506146 4.628508 3.475040 40 H 13.874472 4.519463 6.127198 4.670323 6.485316 41 H 12.857264 5.782256 6.574380 6.174249 5.530607 42 H 11.835422 4.719744 3.649635 2.548350 6.702734 43 H 6.631408 5.175814 4.582209 5.222794 5.926081 44 H 11.089787 6.855888 4.776306 5.183149 7.044045 45 H 4.584501 6.847601 5.920717 7.007368 6.632521 46 H 4.601720 5.549499 4.321286 5.839600 3.811132 47 H 2.670963 8.961078 7.676638 9.038017 8.127302 48 H 2.672964 8.032906 6.545579 8.189647 6.060273 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088298 4.639655 2.414608 0.000000 40 H 5.007026 6.211944 6.009323 4.953640 0.000000 41 H 4.482188 6.253614 4.750750 2.505188 4.301126 42 H 6.199944 7.012997 4.499764 5.237893 4.202583 43 H 6.851014 5.680483 6.555428 8.257255 9.353652 44 H 7.085197 8.241496 3.659495 4.497564 6.696780 45 H 7.966013 6.713511 7.401192 9.220217 11.194672 46 H 5.503684 4.984934 4.189126 5.838892 9.392130 47 H 9.694876 8.521750 8.734322 10.631880 13.275109 48 H 7.813009 7.251697 6.267112 7.895847 11.816503 41 42 43 44 45 41 H 0.000000 42 H 6.004479 0.000000 43 H 10.426352 7.552416 0.000000 44 H 5.442953 4.163520 9.270924 0.000000 45 H 11.588509 9.305986 2.292163 10.230905 0.000000 46 H 8.328691 7.862774 4.770698 7.345261 4.296478 47 H 13.103764 11.198919 4.726709 11.402261 2.462743 48 H 10.348069 10.056298 6.330306 8.923058 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991953119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448469276 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1298 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3344 2940. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000273 -0.000000774 -0.000000509 2 9 0.000000192 -0.000000209 0.000000284 3 9 -0.000000285 0.000000893 0.000000777 4 8 -0.000000152 0.000000359 0.000000202 5 7 0.000000183 -0.000000031 0.000000923 6 7 -0.000000136 -0.000000228 -0.000000496 7 7 0.000000210 0.000000229 0.000000945 8 7 0.000000362 0.000000037 0.000001543 9 7 -0.000000213 -0.000000230 -0.000000941 10 6 -0.000000064 0.000000124 0.000000170 11 6 -0.000000070 -0.000000033 -0.000000291 12 6 0.000000214 -0.000000219 0.000000398 13 6 -0.000000097 0.000000343 0.000000310 14 6 -0.000000307 0.000000300 -0.000000547 15 6 0.000000135 -0.000000246 -0.000000492 16 6 0.000000056 0.000000171 0.000000346 17 6 -0.000000242 0.000000710 0.000000482 18 6 0.000000027 -0.000000516 -0.000000671 19 6 -0.000000047 0.000000333 0.000000536 20 6 -0.000000310 0.000000911 0.000000593 21 6 0.000000390 -0.000000107 0.000001104 22 6 0.000000257 -0.000000834 -0.000000562 23 6 -0.000000192 0.000000714 0.000000640 24 6 0.000000130 -0.000000438 -0.000000654 25 6 0.000000234 0.000000319 0.000001324 26 6 0.000000165 -0.000000711 -0.000000880 27 6 -0.000000156 -0.000000107 -0.000000613 28 6 0.000000053 -0.000000660 -0.000000953 29 6 -0.000000110 -0.000000034 -0.000000670 30 6 -0.000000049 -0.000000319 -0.000000829 31 6 -0.000000080 -0.000000240 -0.000000929 32 1 0.000000011 -0.000000179 -0.000000288 33 1 0.000000274 -0.000000283 0.000000335 34 1 0.000000331 -0.000000402 0.000000363 35 1 -0.000000399 0.000000424 -0.000000519 36 1 -0.000000377 0.000000480 -0.000000424 37 1 -0.000000341 0.000000180 -0.000000854 38 1 -0.000000078 0.000000408 0.000000470 39 1 -0.000000359 0.000000853 0.000000416 40 1 0.000000057 0.000000188 0.000000563 41 1 -0.000000464 0.000001201 0.000000682 42 1 0.000000504 -0.000000299 0.000001040 43 1 0.000000387 -0.000001093 -0.000000758 44 1 0.000000165 0.000000528 0.000001558 45 1 0.000000250 -0.000000981 -0.000001016 46 1 -0.000000205 0.000000116 -0.000000438 47 1 0.000000163 -0.000000878 -0.000001114 48 1 -0.000000289 0.000000230 -0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001558 RMS 0.000000540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000018 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 65 DE= -4.27D-11 DEPred=-3.91D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00139 0.00321 0.00367 0.00494 0.00541 Eigenvalues --- 0.00825 0.01010 0.01313 0.01387 0.01511 Eigenvalues --- 0.01814 0.01864 0.01888 0.02041 0.02060 Eigenvalues --- 0.02122 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02324 Eigenvalues --- 0.02472 0.02491 0.02516 0.02825 0.03987 Eigenvalues --- 0.04716 0.04931 0.05080 0.05502 0.05649 Eigenvalues --- 0.05688 0.05701 0.05901 0.06563 0.06599 Eigenvalues --- 0.07497 0.07956 0.08326 0.09227 0.12407 Eigenvalues --- 0.14668 0.14963 0.15876 0.15935 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16010 Eigenvalues --- 0.16032 0.16086 0.16194 0.16566 0.16906 Eigenvalues --- 0.17352 0.19435 0.20329 0.21869 0.22278 Eigenvalues --- 0.22658 0.22837 0.23426 0.23860 0.24079 Eigenvalues --- 0.24541 0.24664 0.24804 0.24996 0.25020 Eigenvalues --- 0.25155 0.25465 0.25869 0.26219 0.27446 Eigenvalues --- 0.27901 0.28906 0.29588 0.31546 0.31878 Eigenvalues --- 0.32852 0.33143 0.34235 0.34440 0.34469 Eigenvalues --- 0.34536 0.34635 0.34732 0.34905 0.35321 Eigenvalues --- 0.35351 0.35390 0.35420 0.35470 0.35528 Eigenvalues --- 0.35564 0.35900 0.35986 0.36048 0.36235 Eigenvalues --- 0.37041 0.41142 0.41705 0.42402 0.42727 Eigenvalues --- 0.42884 0.44712 0.45288 0.45388 0.45915 Eigenvalues --- 0.46477 0.46759 0.47033 0.47441 0.47623 Eigenvalues --- 0.48228 0.49444 0.49670 0.50270 0.52210 Eigenvalues --- 0.52796 0.53823 0.55046 0.56249 0.60595 Eigenvalues --- 0.64587 0.65420 1.26527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-4.18001869D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.84567 0.15433 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 -0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 -0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 -0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 -0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 -0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 -0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 -0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 -0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 -0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 -0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 -0.00000 0.00000 2.65094 R48 2.05094 0.00000 -0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 0.00000 -0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 -0.00000 -0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 -0.00000 0.00000 1.56037 A2 1.86160 0.00000 -0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 -0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 -0.00000 0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 -0.00000 0.00000 1.95712 A7 1.78977 -0.00000 -0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 -0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 -0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 0.00000 -0.00000 1.85755 A18 1.92500 0.00000 -0.00000 0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 -0.00000 0.00000 0.00000 1.91059 A20 1.88478 0.00000 -0.00000 0.00000 0.00000 1.88478 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 -0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 -0.00000 0.00000 -0.00000 1.92875 A32 1.92375 0.00000 -0.00000 0.00000 -0.00000 1.92375 A33 1.89956 0.00000 -0.00000 0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 0.00000 0.00000 -0.00000 0.00000 1.89491 A36 1.98368 0.00000 -0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 0.00000 2.17761 A39 2.08186 0.00000 -0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 0.00000 -0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 -0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 -0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 -0.00000 0.00000 -0.00000 2.00156 A46 2.07270 0.00000 -0.00000 0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 0.00000 0.00000 -0.00000 0.00000 2.11215 A50 2.12185 0.00000 -0.00000 0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 -0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 -0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 -0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 0.00000 1.92203 A58 2.11033 0.00000 -0.00000 0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 -0.00000 0.00000 2.25076 A60 2.06930 0.00000 -0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 0.00000 2.08622 A62 2.12766 -0.00000 -0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 -0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 -0.00000 0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 -0.00000 0.00000 0.00000 2.12206 A68 2.15565 0.00000 0.00000 -0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 0.00000 2.09853 A71 2.07661 0.00000 -0.00000 0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 0.00000 2.10711 A73 2.07157 0.00000 -0.00000 0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 -0.00000 0.00000 -0.00000 2.10281 A80 2.08956 0.00000 -0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 -0.00000 0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 0.00000 2.09596 A84 3.14069 -0.00000 -0.00000 0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 -0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 -0.00000 0.00000 3.12487 D5 -2.84285 0.00000 -0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 -0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 -0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 -0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 -0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 0.00000 3.12965 D13 1.93617 -0.00000 -0.00000 0.00000 0.00000 1.93617 D14 -2.27056 0.00000 -0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 -0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 0.00000 -0.00000 0.00000 0.00000 -0.02250 D17 3.12512 0.00000 0.00000 -0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 -0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12615 0.00000 -0.00000 0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 -0.00000 0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 -0.00000 0.00000 0.01894 D27 -3.12899 -0.00000 -0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 -0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 -0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 -0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 -0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 -0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 -0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 -0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 -0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 -0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 -0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 -0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 -0.00000 0.00000 -1.04855 D58 3.13723 0.00000 0.00000 -0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 -0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 0.00000 -1.02879 D63 1.88657 -0.00000 -0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 -0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 -0.00000 -0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 -0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 -0.00000 0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 0.00000 0.01663 D75 0.00258 0.00000 -0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 -0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 -0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 -0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 -0.00000 0.00000 3.13549 D84 -0.00693 0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 -0.00000 -0.00000 -0.00000 -3.12476 D87 3.12872 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D89 -2.95823 -0.00000 -0.00001 0.00000 -0.00001 -2.95824 D90 0.18622 -0.00000 -0.00001 0.00000 -0.00001 0.18621 D91 0.20052 -0.00000 -0.00001 0.00000 -0.00001 0.20051 D92 -2.93821 -0.00000 -0.00001 -0.00000 -0.00001 -2.93822 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 -0.00000 0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 -0.00000 0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00000 0.00000 -0.00000 0.02615 D103 0.00902 0.00000 -0.00000 0.00000 -0.00000 0.00902 D104 -3.11829 -0.00000 -0.00000 0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00753 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 -0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 0.00000 -0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 -0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 -0.00000 -3.13817 D115 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 -0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.510135D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666344 2.622481 2 9 0 -3.555399 -0.966413 1.769293 3 9 0 -6.962337 -0.892107 -1.447336 4 8 0 -0.771058 0.250110 -1.225934 5 7 0 -2.107290 1.983594 0.748231 6 7 0 1.548477 -1.080828 0.259654 7 7 0 -1.831404 2.689223 -0.369659 8 7 0 -3.692639 3.487775 0.625289 9 7 0 8.589021 0.983217 -1.724637 10 6 0 -1.492579 -0.226752 -0.115883 11 6 0 -0.878225 -1.597556 0.293009 12 6 0 -1.353534 0.788751 1.046297 13 6 0 -2.971504 -0.419542 -0.464817 14 6 0 -0.803505 -2.546899 -0.904052 15 6 0 0.481441 -1.427269 0.908637 16 6 0 -3.932299 -0.775423 0.481623 17 6 0 -3.422677 -0.232974 -1.772410 18 6 0 2.645160 -0.978010 1.082925 19 6 0 -5.275447 -0.939933 0.183823 20 6 0 -4.760320 -0.388426 -2.123522 21 6 0 -3.225109 2.461878 1.316286 22 6 0 2.398284 -1.257583 2.404486 23 6 0 -5.667544 -0.739279 -1.133407 24 6 0 3.930255 -0.573914 0.500098 25 6 0 -2.810318 3.580033 -0.396352 26 6 0 5.129163 -0.655835 1.223958 27 6 0 3.962955 -0.088761 -0.816026 28 6 0 6.328587 -0.255201 0.657062 29 6 0 5.157641 0.313097 -1.393435 30 6 0 6.348408 0.233654 -0.657674 31 6 0 7.583537 0.646726 -1.246551 32 1 0 -1.543336 -2.020639 1.053517 33 1 0 -0.298606 1.051321 1.156148 34 1 0 -1.723740 0.385125 1.987499 35 1 0 -0.125567 -2.143515 -1.657500 36 1 0 -1.792200 -2.676836 -1.352166 37 1 0 -0.433341 -3.525586 -0.587635 38 1 0 -0.968635 1.203509 -1.299697 39 1 0 -2.689895 0.035177 -2.525501 40 1 0 -5.988764 -1.212170 0.953024 41 1 0 -5.102123 -0.241717 -3.142311 42 1 0 -3.647407 2.040617 2.217590 43 1 0 3.080203 -1.234545 3.243036 44 1 0 -2.879197 4.322347 -1.179241 45 1 0 5.130925 -1.048356 2.236126 46 1 0 3.033771 -0.031081 -1.373142 47 1 0 7.253807 -0.322595 1.220378 48 1 0 5.177854 0.690753 -2.410803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559710 4.266599 6.299652 0.000000 5 N 4.998815 3.441239 6.054886 2.947510 0.000000 6 N 2.562493 5.323687 8.682361 3.059185 4.795208 7 N 5.880284 4.572849 6.349314 2.794067 1.350446 8 N 7.090412 4.600801 5.845516 4.737630 2.188836 9 N 9.348665 12.786537 15.666476 9.401980 11.023924 10 C 3.819913 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595655 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149413 6.400368 2.815655 4.995524 15 C 1.750866 4.153215 7.826036 2.989774 4.285002 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226159 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935472 4.302285 5.609714 19 C 6.538955 2.339440 2.347033 4.867559 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876632 3.473829 5.731814 4.168593 1.341998 22 C 1.713969 5.994546 10.128738 5.049536 5.792116 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602626 11.069883 5.075485 6.561583 25 C 7.021410 5.090711 6.192242 3.991888 2.086369 26 C 4.708572 8.707207 12.385314 6.452543 7.717458 27 C 4.964609 7.998737 10.972963 4.763795 6.602229 28 C 6.082430 9.971763 13.471555 7.362471 8.728375 29 C 6.284088 9.357193 12.179873 5.931400 7.756064 30 C 6.762601 10.267216 13.381586 7.142128 8.748582 31 C 8.187967 11.652186 14.628424 8.364030 9.983913 32 H 2.799622 2.381622 6.073996 3.308868 4.055259 33 H 3.260589 3.879935 7.413525 2.557238 2.075300 34 H 3.274409 2.286754 6.393146 3.354398 2.058640 35 H 4.394228 4.989211 6.953533 2.516415 5.171827 36 H 4.824114 3.972143 5.470341 3.102527 5.121577 37 H 3.893256 4.674582 7.092397 3.844133 5.910813 38 H 5.154293 4.562742 6.351210 0.976446 2.469632 39 H 6.420028 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599297 4.761566 5.390487 42 H 5.764203 3.041655 5.746417 4.830855 2.129372 43 H 2.451573 6.802575 11.089160 6.083429 6.594737 44 H 7.967109 6.092789 6.628306 4.585798 3.127419 45 H 4.443003 8.699246 12.642757 6.964574 7.987385 46 H 4.885013 7.359817 10.033397 3.818045 5.915205 47 H 6.789381 10.842267 14.475490 8.408978 9.652543 48 H 7.107216 9.822887 12.280796 6.081747 8.045139 6 7 8 9 10 6 N 0.000000 7 N 5.102246 0.000000 8 N 6.962407 2.256502 0.000000 9 N 7.600457 10.645735 12.752809 0.000000 10 C 3.180958 2.946543 4.380332 10.280602 0.000000 11 C 2.481331 4.441188 5.821677 10.017986 1.556832 12 C 3.540593 2.417661 3.596303 10.323288 1.549594 13 C 4.625190 3.312597 4.120132 11.713267 1.531712 14 C 3.005893 5.362753 6.863182 10.067503 2.545410 15 C 1.296058 4.891707 6.454524 8.858749 2.527377 16 C 5.493764 4.140315 4.272345 12.835258 2.571047 17 C 5.436958 3.610969 4.434616 12.073206 2.543502 18 C 1.375158 5.966424 7.766618 6.859906 4.372918 19 C 6.825800 5.033741 4.722793 14.126719 3.861158 20 C 6.779371 4.596358 4.870404 13.425551 3.838605 21 C 6.037744 2.199207 1.322319 12.288503 3.504497 22 C 2.313810 6.415872 7.923591 7.771491 4.749072 23 C 7.357190 5.201337 4.986105 14.372411 4.327629 24 C 2.446966 6.678417 8.638374 5.392421 5.468737 25 C 6.415065 1.323830 1.353053 11.766593 4.038157 26 C 3.732534 7.885335 9.764840 4.832320 6.769546 27 C 2.823294 6.441353 8.571879 4.834790 5.502008 28 C 4.867139 8.735516 10.697469 3.509378 7.859319 29 C 4.207350 7.452573 9.616719 3.511855 6.793306 30 C 5.060503 8.545296 10.632870 2.592412 7.873156 31 C 6.455622 9.673771 11.778264 1.163095 9.187887 32 H 3.327577 4.928611 5.928364 10.927303 2.141985 33 H 2.959979 2.712984 4.211601 9.343097 2.162661 34 H 3.980185 3.297977 3.919007 10.976826 2.202735 35 H 2.758117 5.284294 7.046031 9.258780 2.814123 36 H 4.037985 5.455405 6.747178 11.013831 2.760630 37 H 3.259193 6.373848 7.828246 10.150128 3.496690 38 H 3.739736 1.953634 4.042727 9.569634 1.929140 39 H 5.192914 3.525425 4.780524 11.346987 2.703412 40 H 7.570206 5.852692 5.241096 14.983371 4.725388 41 H 7.517177 5.193805 5.485486 13.818744 4.710446 42 H 6.369783 3.226828 2.152147 12.899202 3.902479 43 H 3.357138 7.250614 8.661656 7.742307 5.762666 44 H 7.132251 2.102471 2.148145 11.956892 4.873165 45 H 4.091629 8.320675 10.051197 5.636786 7.076566 46 H 2.444195 5.663652 7.849883 5.658017 4.701791 47 H 5.835126 9.702594 11.605935 3.487271 8.848393 48 H 4.841716 7.569006 9.784009 3.491764 7.113590 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371765 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396943 5.990151 5.387963 22 C 3.912727 4.484227 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483941 6.970593 5.317216 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132841 26 C 6.151603 6.644076 8.278200 6.580357 4.721849 27 C 5.190708 5.701169 6.951222 5.363705 4.109380 28 C 7.339795 7.762494 9.368955 7.652169 5.968764 29 C 6.551822 6.969500 8.214748 6.629806 5.495021 30 C 7.515408 7.907690 9.344764 7.677371 6.295498 31 C 8.888671 9.227598 10.637525 8.981037 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051481 35 H 2.160799 4.173320 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473932 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701964 6.235201 5.548601 43 H 4.950110 5.345784 7.143918 5.831278 3.498589 44 H 6.420019 4.446006 4.796293 7.181278 6.979341 45 H 6.339339 6.843892 8.563870 6.879231 4.850104 46 H 4.531403 5.076835 6.085991 4.612382 3.697329 47 H 8.283447 8.680536 10.363700 8.624443 6.868947 48 H 7.015914 7.390546 8.451725 6.966300 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417147 4.103816 6.807887 4.130215 4.723705 22 C 6.633713 7.237394 1.373183 7.994898 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218403 9.079862 25 C 4.582540 4.099700 7.261284 5.181077 4.747029 26 C 9.092604 9.071439 2.508776 10.460330 10.444089 27 C 8.030593 7.448693 2.476563 9.331252 8.825807 28 C 10.275562 10.049377 3.777757 11.633848 11.432990 29 C 9.344930 8.606026 3.756578 10.625778 9.969509 30 C 10.392746 9.845531 4.267536 11.713216 11.222279 31 C 11.731307 11.053830 5.696824 13.035219 12.418190 32 H 2.754046 3.835822 4.316415 3.981576 4.806941 33 H 4.122584 4.470536 3.576213 5.447885 5.721538 34 H 2.914149 4.171972 4.665155 4.198053 5.169110 35 H 4.575886 3.812388 4.067587 5.600031 4.977796 36 H 3.399732 2.967746 5.339086 4.184388 3.826428 37 H 4.577053 4.602295 4.331060 5.543171 5.560888 38 H 3.984040 2.882580 4.847208 5.034263 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320365 4.597806 7.070782 3.958585 5.097458 43 H 7.550587 8.273167 2.218366 8.902947 9.538850 44 H 5.463950 4.625816 7.983087 5.940669 5.159619 45 H 9.235519 9.481420 2.741141 10.607370 10.829533 46 H 7.247091 6.471932 2.660819 8.502544 7.838279 47 H 11.219616 11.088378 4.657048 12.587206 12.470977 48 H 9.670092 8.673520 4.626602 10.893242 10.000723 21 22 23 24 25 21 C 0.000000 22 C 6.829429 0.000000 23 C 4.713161 8.822863 0.000000 24 C 7.815461 2.537919 9.737219 0.000000 25 C 2.086972 7.640468 5.231008 7.968326 0.000000 26 C 8.917539 3.035366 11.051381 1.402877 9.143486 27 C 7.919644 3.766436 9.657661 1.403077 7.714492 28 C 9.954405 4.416508 12.138669 2.424502 9.966859 29 C 9.068095 4.950282 10.879327 2.424609 8.669222 30 C 10.025653 5.215754 12.064660 2.800012 9.754424 31 C 11.255653 6.621429 13.323850 4.229328 10.833252 32 H 4.794827 4.236005 4.840828 5.688540 5.922405 33 H 3.252650 3.763322 6.105228 4.577669 3.887588 34 H 2.649063 4.456843 5.153439 5.924507 4.131686 35 H 6.297635 4.863582 5.741086 4.854747 6.446501 36 H 5.964917 5.804039 4.338234 6.371785 6.410815 37 H 6.875216 4.702629 5.954684 5.379265 7.495093 38 H 3.676756 5.578000 5.087418 5.513403 3.139378 39 H 4.575441 7.201775 3.376996 7.304220 4.136880 40 H 4.611765 8.511837 2.163332 9.949847 5.906653 41 H 5.541813 9.383764 2.145451 9.744811 5.234351 42 H 1.080808 6.889371 4.799787 8.197958 3.146937 43 H 7.558628 1.081069 9.793959 2.946647 8.433477 44 H 3.131877 8.475288 5.779017 8.553489 1.081059 45 H 9.109948 2.745806 11.316193 2.163446 9.561133 46 H 7.254064 4.022266 8.733379 2.146481 6.938850 47 H 10.842978 5.084528 13.140596 3.409980 10.914712 48 H 9.361509 5.891437 11.013601 3.410166 8.730226 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812781 6.127527 8.077198 7.505797 8.383891 33 H 5.690312 4.832200 6.773165 6.067617 6.938395 34 H 6.973440 6.357894 8.186577 7.667419 8.495849 35 H 6.174802 4.652537 7.111894 5.832406 6.968711 36 H 7.656769 6.333039 8.709104 7.565824 8.673106 37 H 6.516040 5.584921 7.613695 6.829632 7.754283 38 H 6.856320 5.120984 7.694556 6.191355 7.408909 39 H 8.699058 6.870086 9.567970 7.933640 9.231419 40 H 11.135134 10.169970 12.358014 11.492374 12.525597 41 H 11.131712 9.360055 12.045603 10.422531 11.726639 42 H 9.235060 8.464909 10.355022 9.672265 10.556921 43 H 2.934249 4.309066 4.265955 5.311102 5.296442 44 H 9.730955 8.148916 10.445536 8.983915 10.106341 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250142 3.316146 0.000000 34 H 9.856618 2.587000 1.779317 0.000000 35 H 8.208813 3.061827 4.260696 4.715315 0.000000 36 H 9.947948 2.505960 4.735146 4.531407 1.776323 37 H 9.061605 2.488038 4.899694 4.856964 1.774671 38 H 8.570442 4.032744 2.550152 3.470676 3.470065 39 H 10.370782 4.283731 4.506146 4.628508 3.475040 40 H 13.874473 4.519463 6.127198 4.670323 6.485316 41 H 12.857263 5.782257 6.574380 6.174249 5.530606 42 H 11.835426 4.719743 3.649635 2.548350 6.702734 43 H 6.631409 5.175814 4.582208 5.222793 5.926081 44 H 11.089794 6.855888 4.776306 5.183149 7.044045 45 H 4.584501 6.847603 5.920710 7.007362 6.632527 46 H 4.601720 5.549497 4.321300 5.839610 3.811122 47 H 2.670963 8.961078 7.676634 9.038014 8.127306 48 H 2.672964 8.032905 6.545591 8.189656 6.060265 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812267 0.000000 39 H 3.088298 4.639655 2.414608 0.000000 40 H 5.007025 6.211944 6.009323 4.953640 0.000000 41 H 4.482188 6.253614 4.750750 2.505188 4.301126 42 H 6.199944 7.012996 4.499764 5.237894 4.202583 43 H 6.851014 5.680483 6.555426 8.257254 9.353653 44 H 7.085197 8.241496 3.659495 4.497564 6.696779 45 H 7.966018 6.713520 7.401187 9.220215 11.194672 46 H 5.503676 4.984922 4.189136 5.838893 9.392133 47 H 9.694879 8.521755 8.734319 10.631878 13.275109 48 H 7.813003 7.251687 6.267121 7.895848 11.816506 41 42 43 44 45 41 H 0.000000 42 H 6.004480 0.000000 43 H 10.426352 7.552414 0.000000 44 H 5.442952 4.163520 9.270923 0.000000 45 H 11.588508 9.305977 2.292159 10.230896 0.000000 46 H 8.328691 7.862788 4.770700 7.345279 4.296478 47 H 13.103763 11.198914 4.726708 11.402255 2.462742 48 H 10.348069 10.056311 6.330308 8.923076 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991508952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448025123 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 67. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2500 964. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 67. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 3353 2944. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000260 -0.000000757 -0.000000521 2 9 0.000000193 -0.000000210 0.000000286 3 9 -0.000000273 0.000000893 0.000000779 4 8 -0.000000148 0.000000367 0.000000181 5 7 0.000000264 -0.000000065 0.000000883 6 7 -0.000000054 -0.000000216 -0.000000483 7 7 0.000000163 0.000000227 0.000000970 8 7 0.000000351 0.000000090 0.000001471 9 7 -0.000000154 -0.000000204 -0.000000967 10 6 -0.000000041 0.000000141 0.000000193 11 6 -0.000000053 -0.000000043 -0.000000287 12 6 0.000000224 -0.000000201 0.000000404 13 6 -0.000000080 0.000000338 0.000000333 14 6 -0.000000320 0.000000298 -0.000000536 15 6 0.000000047 -0.000000272 -0.000000448 16 6 0.000000027 0.000000160 0.000000372 17 6 -0.000000265 0.000000713 0.000000436 18 6 0.000000092 -0.000000502 -0.000000622 19 6 -0.000000056 0.000000337 0.000000516 20 6 -0.000000329 0.000000906 0.000000596 21 6 0.000000399 -0.000000104 0.000001100 22 6 0.000000249 -0.000000830 -0.000000652 23 6 -0.000000184 0.000000715 0.000000652 24 6 0.000000056 -0.000000439 -0.000000702 25 6 0.000000236 0.000000315 0.000001355 26 6 0.000000182 -0.000000724 -0.000000894 27 6 -0.000000102 -0.000000075 -0.000000614 28 6 0.000000085 -0.000000642 -0.000001053 29 6 -0.000000084 -0.000000030 -0.000000598 30 6 -0.000000023 -0.000000305 -0.000000854 31 6 -0.000000259 -0.000000305 -0.000000844 32 1 0.000000010 -0.000000179 -0.000000292 33 1 0.000000252 -0.000000288 0.000000331 34 1 0.000000328 -0.000000405 0.000000367 35 1 -0.000000388 0.000000432 -0.000000532 36 1 -0.000000384 0.000000478 -0.000000428 37 1 -0.000000338 0.000000175 -0.000000853 38 1 -0.000000079 0.000000401 0.000000476 39 1 -0.000000348 0.000000854 0.000000411 40 1 0.000000063 0.000000190 0.000000563 41 1 -0.000000459 0.000001199 0.000000686 42 1 0.000000485 -0.000000316 0.000001078 43 1 0.000000393 -0.000001094 -0.000000757 44 1 0.000000162 0.000000516 0.000001571 45 1 0.000000251 -0.000001005 -0.000000999 46 1 -0.000000195 0.000000129 -0.000000426 47 1 0.000000143 -0.000000897 -0.000001116 48 1 -0.000000302 0.000000234 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001571 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000020 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 66 DE= 1.64D-11 DEPred=-1.51D-12 R=-1.08D+01 Trust test=-1.08D+01 RLast= 1.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00159 0.00310 0.00366 0.00481 0.00540 Eigenvalues --- 0.00822 0.01009 0.01296 0.01385 0.01511 Eigenvalues --- 0.01815 0.01862 0.01888 0.02041 0.02060 Eigenvalues --- 0.02122 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02199 0.02203 0.02223 Eigenvalues --- 0.02240 0.02244 0.02254 0.02265 0.02324 Eigenvalues --- 0.02473 0.02487 0.02516 0.02825 0.03987 Eigenvalues --- 0.04717 0.04931 0.05084 0.05504 0.05649 Eigenvalues --- 0.05687 0.05701 0.05900 0.06560 0.06594 Eigenvalues --- 0.07503 0.07949 0.08322 0.09223 0.12407 Eigenvalues --- 0.14667 0.14970 0.15867 0.15928 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16010 Eigenvalues --- 0.16037 0.16087 0.16180 0.16556 0.16907 Eigenvalues --- 0.17354 0.19446 0.20336 0.21856 0.22260 Eigenvalues --- 0.22651 0.22808 0.23412 0.23867 0.24073 Eigenvalues --- 0.24545 0.24670 0.24808 0.24996 0.25014 Eigenvalues --- 0.25155 0.25465 0.25870 0.26221 0.27426 Eigenvalues --- 0.27895 0.28894 0.29587 0.31541 0.31867 Eigenvalues --- 0.32871 0.33139 0.34234 0.34440 0.34469 Eigenvalues --- 0.34536 0.34637 0.34731 0.34907 0.35321 Eigenvalues --- 0.35351 0.35392 0.35424 0.35471 0.35528 Eigenvalues --- 0.35565 0.35898 0.35985 0.36045 0.36237 Eigenvalues --- 0.37039 0.41149 0.41704 0.42403 0.42724 Eigenvalues --- 0.42880 0.44696 0.45297 0.45380 0.45923 Eigenvalues --- 0.46479 0.46747 0.47043 0.47442 0.47621 Eigenvalues --- 0.48225 0.49454 0.49667 0.50231 0.52211 Eigenvalues --- 0.52796 0.53820 0.55030 0.56249 0.60606 Eigenvalues --- 0.64610 0.65385 1.26565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-7.57561604D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59295717D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 -0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92454 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01168 -0.00000 0.00000 0.00000 0.00000 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95824 0.00000 0.00000 0.00004 0.00004 -2.95820 D90 0.18621 0.00000 0.00000 0.00004 0.00004 0.18625 D91 0.20051 0.00000 0.00000 0.00004 0.00004 0.20055 D92 -2.93822 0.00000 0.00000 0.00004 0.00004 -2.93818 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.619894D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666340 2.622486 2 9 0 -3.555398 -0.966404 1.769298 3 9 0 -6.962338 -0.892112 -1.447330 4 8 0 -0.771059 0.250102 -1.225937 5 7 0 -2.107288 1.983597 0.748221 6 7 0 1.548476 -1.080829 0.259657 7 7 0 -1.831400 2.689221 -0.369672 8 7 0 -3.692637 3.487776 0.625269 9 7 0 8.589018 0.983230 -1.724630 10 6 0 -1.492579 -0.226754 -0.115883 11 6 0 -0.878226 -1.597556 0.293014 12 6 0 -1.353532 0.788754 1.046292 13 6 0 -2.971504 -0.419544 -0.464816 14 6 0 -0.803506 -2.546904 -0.904044 15 6 0 0.481441 -1.427268 0.908641 16 6 0 -3.932298 -0.775420 0.481627 17 6 0 -3.422678 -0.232983 -1.772409 18 6 0 2.645160 -0.978010 1.082927 19 6 0 -5.275447 -0.939931 0.183829 20 6 0 -4.760321 -0.388435 -2.123520 21 6 0 -3.225107 2.461882 1.316272 22 6 0 2.398285 -1.257581 2.404488 23 6 0 -5.667545 -0.739283 -1.133402 24 6 0 3.930255 -0.573914 0.500099 25 6 0 -2.810314 3.580030 -0.396371 26 6 0 5.129168 -0.655877 1.223944 27 6 0 3.962947 -0.088718 -0.816009 28 6 0 6.328592 -0.255239 0.657050 29 6 0 5.157633 0.313143 -1.393417 30 6 0 6.348406 0.233660 -0.657670 31 6 0 7.583535 0.646736 -1.246545 32 1 0 -1.543337 -2.020636 1.053524 33 1 0 -0.298604 1.051324 1.156141 34 1 0 -1.723738 0.385134 1.987496 35 1 0 -0.125569 -2.143523 -1.657493 36 1 0 -1.792202 -2.676842 -1.352156 37 1 0 -0.433342 -3.525590 -0.587622 38 1 0 -0.968634 1.203502 -1.299704 39 1 0 -2.689896 0.035164 -2.525502 40 1 0 -5.988764 -1.212164 0.953032 41 1 0 -5.102125 -0.241732 -3.142309 42 1 0 -3.647407 2.040625 2.217577 43 1 0 3.080205 -1.234538 3.243037 44 1 0 -2.879193 4.322341 -1.179262 45 1 0 5.130935 -1.048435 2.236098 46 1 0 3.033759 -0.031009 -1.373115 47 1 0 7.253818 -0.322666 1.220353 48 1 0 5.177841 0.690833 -2.410772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559712 4.266599 6.299651 0.000000 5 N 4.998819 3.441239 6.054887 2.947509 0.000000 6 N 2.562494 5.323687 8.682360 3.059184 4.795207 7 N 5.880287 4.572850 6.349316 2.794067 1.350446 8 N 7.090416 4.600800 5.845514 4.737628 2.188837 9 N 9.348663 12.786534 15.666476 9.401979 11.023914 10 C 3.819914 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121701 6.367328 2.394272 3.813458 12 C 3.595659 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952127 4.149414 6.400367 2.815655 4.995524 15 C 1.750866 4.153215 7.826036 2.989774 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238441 9.935471 4.302286 5.609715 19 C 6.538955 2.339440 2.347034 4.867559 4.347733 20 C 7.382439 4.115813 2.357923 4.138550 4.572966 21 C 5.876636 3.473827 5.731812 4.168591 1.341998 22 C 1.713969 5.994547 10.128738 5.049538 5.792119 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602625 11.069883 5.075485 6.561581 25 C 7.021414 5.090710 6.192243 3.991887 2.086369 26 C 4.708572 8.707211 12.385316 6.452550 7.717476 27 C 4.964608 7.998729 10.972961 4.763786 6.602201 28 C 6.082429 9.971766 13.471557 7.362476 8.728389 29 C 6.284086 9.357185 12.179871 5.931392 7.756037 30 C 6.762600 10.267213 13.381586 7.142127 8.748575 31 C 8.187966 11.652182 14.628424 8.364029 9.983904 32 H 2.799622 2.381623 6.073995 3.308868 4.055260 33 H 3.260593 3.879935 7.413525 2.557238 2.075300 34 H 3.274412 2.286754 6.393146 3.354398 2.058640 35 H 4.394227 4.989212 6.953532 2.516414 5.171826 36 H 4.824113 3.972145 5.470341 3.102526 5.121577 37 H 3.893254 4.674584 7.092397 3.844132 5.910813 38 H 5.154296 4.562742 6.351211 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390487 42 H 5.764208 3.041652 5.746412 4.830853 2.129372 43 H 2.451574 6.802575 11.089160 6.083430 6.594739 44 H 7.967113 6.092789 6.628307 4.585797 3.127419 45 H 4.443003 8.699254 12.642758 6.964583 7.987419 46 H 4.885011 7.359803 10.033392 3.818026 5.915155 47 H 6.789381 10.842273 14.475493 8.408986 9.652567 48 H 7.107213 9.822875 12.280793 6.081734 8.045097 6 7 8 9 10 6 N 0.000000 7 N 5.102244 0.000000 8 N 6.962406 2.256502 0.000000 9 N 7.600458 10.645724 12.752797 0.000000 10 C 3.180958 2.946543 4.380330 10.280600 0.000000 11 C 2.481331 4.441188 5.821676 10.017987 1.556832 12 C 3.540591 2.417661 3.596303 10.323281 1.549594 13 C 4.625190 3.312599 4.120130 11.713265 1.531712 14 C 3.005894 5.362753 6.863180 10.067508 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493764 4.140316 4.272342 12.835256 2.571047 17 C 5.436958 3.610971 4.434613 12.073206 2.543502 18 C 1.375158 5.966424 7.766619 6.859905 4.372918 19 C 6.825799 5.033743 4.722790 14.126718 3.861158 20 C 6.779371 4.596360 4.870401 13.425552 3.838605 21 C 6.037743 2.199207 1.322319 12.288493 3.504495 22 C 2.313810 6.415875 7.923595 7.771488 4.749073 23 C 7.357189 5.201339 4.986102 14.372411 4.327629 24 C 2.446966 6.678414 8.638372 5.392420 5.468737 25 C 6.415063 1.323831 1.353053 11.766581 4.038156 26 C 3.732531 7.885354 9.764862 4.832320 6.769551 27 C 2.823298 6.441322 8.571848 4.834790 5.502000 28 C 4.867137 8.735529 10.697486 3.509377 7.859323 29 C 4.207353 7.452542 9.616687 3.511854 6.793299 30 C 5.060503 8.545288 10.632862 2.592412 7.873155 31 C 6.455622 9.673761 11.778254 1.163095 9.187885 32 H 3.327577 4.928612 5.928364 10.927304 2.141985 33 H 2.959977 2.712983 4.211601 9.343089 2.162661 34 H 3.980183 3.297977 3.919007 10.976818 2.202735 35 H 2.758117 5.284293 7.046028 9.258786 2.814122 36 H 4.037986 5.455405 6.747176 11.013836 2.760630 37 H 3.259194 6.373848 7.828244 10.150134 3.496690 38 H 3.739734 1.953634 4.042725 9.569629 1.929140 39 H 5.192914 3.525427 4.780521 11.346988 2.703412 40 H 7.570205 5.852694 5.241094 14.983369 4.725387 41 H 7.517177 5.193807 5.485483 13.818746 4.710446 42 H 6.369782 3.226828 2.152147 12.899193 3.902477 43 H 3.357138 7.250615 8.661660 7.742301 5.762667 44 H 7.132249 2.102471 2.148144 11.956879 4.873165 45 H 4.091623 8.320710 10.051239 5.636787 7.076575 46 H 2.444203 5.663596 7.849827 5.658016 4.701774 47 H 5.835124 9.702619 11.605967 3.487270 8.848400 48 H 4.841721 7.568957 9.783957 3.491764 7.113578 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482002 17 C 3.549968 3.642854 1.395766 3.601159 4.884311 18 C 3.663611 4.371765 5.852718 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396941 5.990149 5.387963 22 C 3.912727 4.484230 6.145718 4.781234 2.437344 23 C 5.070392 5.069188 2.796047 5.194128 6.515619 24 C 4.920591 5.483940 6.970593 5.317217 3.576232 25 C 5.569166 3.463338 4.003406 6.467173 6.132841 26 C 6.151600 6.644089 8.278204 6.580345 4.721846 27 C 5.190711 5.701147 6.951216 5.363721 4.109382 28 C 7.339793 7.762504 9.368958 7.652161 5.968763 29 C 6.551825 6.969480 8.214743 6.629822 5.495023 30 C 7.515408 7.907684 9.344763 7.677375 6.295498 31 C 8.888672 9.227591 10.637524 8.981041 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610200 34 H 2.741755 1.088957 2.866751 4.219558 3.051481 35 H 2.160799 4.173319 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887349 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960713 2.863730 3.701960 6.235199 5.548601 43 H 4.950111 5.345786 7.143919 5.831277 3.498589 44 H 6.420019 4.446006 4.796293 7.181277 6.979340 45 H 6.339332 6.843918 8.563876 6.879208 4.850099 46 H 4.531410 5.076796 6.085980 4.612413 3.697333 47 H 8.283443 8.680554 10.363705 8.624428 6.868944 48 H 7.015920 7.390515 8.451716 6.966325 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417145 4.103813 6.807888 4.130212 4.723702 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387978 24 C 7.865156 7.703645 1.467805 9.218402 9.079862 25 C 4.582540 4.099700 7.261284 5.181077 4.747029 26 C 9.092607 9.071441 2.508776 10.460332 10.444091 27 C 8.030587 7.448690 2.476563 9.331247 8.825805 28 C 10.275565 10.049380 3.777756 11.633850 11.432992 29 C 9.344925 8.606023 3.756578 10.625774 9.969508 30 C 10.392744 9.845531 4.267535 11.713215 11.222279 31 C 11.731305 11.053830 5.696823 13.035218 12.418190 32 H 2.754046 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576213 5.447885 5.721538 34 H 2.914149 4.171973 4.665155 4.198053 5.169110 35 H 4.575886 3.812387 4.067586 5.600031 4.977795 36 H 3.399733 2.967745 5.339085 4.184389 3.826427 37 H 4.577054 4.602294 4.331059 5.543171 5.560887 38 H 3.984041 2.882581 4.847208 5.034264 4.194023 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320360 4.597803 7.070784 3.958580 5.097453 43 H 7.550588 8.273168 2.218366 8.902948 9.538851 44 H 5.463950 4.625816 7.983087 5.940670 5.159620 45 H 9.235524 9.481424 2.741139 10.607374 10.829535 46 H 7.247080 6.471924 2.660819 8.502536 7.838274 47 H 11.219621 11.088383 4.657047 12.587211 12.470980 48 H 9.670083 8.673515 4.626602 10.893235 10.000720 21 22 23 24 25 21 C 0.000000 22 C 6.829434 0.000000 23 C 4.713159 8.822863 0.000000 24 C 7.815459 2.537918 9.737219 0.000000 25 C 2.086972 7.640471 5.231008 7.968324 0.000000 26 C 8.917560 3.035368 11.051383 1.402877 9.143507 27 C 7.919616 3.766432 9.657658 1.403077 7.714460 28 C 9.954421 4.416508 12.138671 2.424502 9.966875 29 C 9.068067 4.950278 10.879324 2.424609 8.669189 30 C 10.025646 5.215752 12.064660 2.800011 9.754416 31 C 11.255645 6.621426 13.323850 4.229327 10.833241 32 H 4.794826 4.236005 4.840827 5.688540 5.922405 33 H 3.252651 3.763326 6.105228 4.577667 3.887587 34 H 2.649064 4.456845 5.153439 5.924504 4.131686 35 H 6.297632 4.863581 5.741085 4.854748 6.446499 36 H 5.964915 5.804038 4.338234 6.371786 6.410813 37 H 6.875215 4.702627 5.954684 5.379266 7.495092 38 H 3.676754 5.578002 5.087419 5.513402 3.139377 39 H 4.575439 7.201776 3.376996 7.304220 4.136880 40 H 4.611763 8.511837 2.163332 9.949846 5.906653 41 H 5.541810 9.383765 2.145451 9.744812 5.234351 42 H 1.080808 6.889375 4.799782 8.197957 3.146937 43 H 7.558632 1.081069 9.793959 2.946645 8.433480 44 H 3.131877 8.475291 5.779018 8.553487 1.081059 45 H 9.109987 2.745811 11.316196 2.163445 9.561173 46 H 7.254013 4.022262 8.733373 2.146481 6.938791 47 H 10.843006 5.084529 13.140599 3.409980 10.914742 48 H 9.361464 5.891433 11.013596 3.410165 8.730172 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812778 6.127530 8.077195 7.505800 8.383892 33 H 5.690329 4.832173 6.773177 6.067592 6.938388 34 H 6.973452 6.357874 8.186585 7.667400 8.495843 35 H 6.174790 4.652556 7.111885 5.832424 6.968715 36 H 7.656759 6.333054 8.709096 7.565839 8.673109 37 H 6.516023 5.584945 7.613682 6.829654 7.754287 38 H 6.856331 5.120965 7.694564 6.191338 7.408905 39 H 8.699061 6.870083 9.567973 7.933638 9.231420 40 H 11.135136 10.169965 12.358016 11.492369 12.525595 41 H 11.131713 9.360054 12.045605 10.422531 11.726640 42 H 9.235080 8.464883 10.355037 9.672239 10.556915 43 H 2.934252 4.309059 4.265955 5.311094 5.296438 44 H 9.730976 8.148882 10.445553 8.983880 10.106332 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250134 3.316147 0.000000 34 H 9.856611 2.587001 1.779317 0.000000 35 H 8.208818 3.061827 4.260695 4.715315 0.000000 36 H 9.947952 2.505960 4.735146 4.531408 1.776324 37 H 9.061611 2.488038 4.899694 4.856965 1.774671 38 H 8.570438 4.032745 2.550151 3.470676 3.470064 39 H 10.370783 4.283730 4.506146 4.628509 3.475038 40 H 13.874471 4.519463 6.127197 4.670323 6.485316 41 H 12.857265 5.782256 6.574380 6.174249 5.530605 42 H 11.835418 4.719743 3.649636 2.548351 6.702731 43 H 6.631404 5.175815 4.582211 5.222795 5.926081 44 H 11.089782 6.855888 4.776306 5.183149 7.044043 45 H 4.584501 6.847596 5.920742 7.007386 6.632504 46 H 4.601719 5.549504 4.321252 5.839576 3.811159 47 H 2.670963 8.961075 7.676656 9.038030 8.127291 48 H 2.672963 8.032910 6.545554 8.189628 6.060293 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088296 4.639653 2.414610 0.000000 40 H 5.007026 6.211945 6.009323 4.953640 0.000000 41 H 4.482187 6.253613 4.750752 2.505188 4.301126 42 H 6.199942 7.012995 4.499763 5.237891 4.202578 43 H 6.851014 5.680483 6.555428 8.257255 9.353653 44 H 7.085196 8.241495 3.659494 4.497564 6.696779 45 H 7.965997 6.713485 7.401206 9.220218 11.194676 46 H 5.503705 4.984966 4.189099 5.838887 9.392124 47 H 9.694865 8.521732 8.734334 10.631882 13.275113 48 H 7.813027 7.251722 6.267093 7.895844 11.816498 41 42 43 44 45 41 H 0.000000 42 H 6.004476 0.000000 43 H 10.426353 7.552419 0.000000 44 H 5.442953 4.163520 9.270925 0.000000 45 H 11.588509 9.306016 2.292172 10.230937 0.000000 46 H 8.328688 7.862742 4.770691 7.345218 4.296478 47 H 13.103766 11.198942 4.726711 11.402287 2.462743 48 H 10.348068 10.056270 6.330299 8.923018 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993379528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449895465 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1997 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3610 233. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000260 -0.000000779 -0.000000544 2 9 0.000000201 -0.000000213 0.000000269 3 9 -0.000000223 0.000000902 0.000000796 4 8 -0.000000120 0.000000359 0.000000200 5 7 0.000000314 -0.000000092 0.000000812 6 7 0.000000055 -0.000000140 -0.000000464 7 7 0.000000152 0.000000247 0.000000960 8 7 0.000000421 0.000000123 0.000001418 9 7 -0.000000146 -0.000000203 -0.000000972 10 6 0.000000020 0.000000121 0.000000149 11 6 -0.000000095 0.000000045 -0.000000265 12 6 0.000000246 -0.000000186 0.000000421 13 6 -0.000000066 0.000000339 0.000000355 14 6 -0.000000294 0.000000254 -0.000000547 15 6 -0.000000025 -0.000000335 -0.000000404 16 6 -0.000000040 0.000000139 0.000000411 17 6 -0.000000294 0.000000719 0.000000405 18 6 0.000000163 -0.000000497 -0.000000617 19 6 -0.000000013 0.000000343 0.000000518 20 6 -0.000000344 0.000000898 0.000000617 21 6 0.000000330 -0.000000073 0.000001131 22 6 0.000000276 -0.000000800 -0.000000753 23 6 -0.000000240 0.000000711 0.000000615 24 6 -0.000000030 -0.000000450 -0.000000722 25 6 0.000000166 0.000000302 0.000001416 26 6 0.000000006 -0.000000731 -0.000000910 27 6 -0.000000133 -0.000000145 -0.000000484 28 6 0.000000086 -0.000000724 -0.000000757 29 6 -0.000000374 -0.000000058 -0.000000728 30 6 -0.000000149 -0.000000339 -0.000000833 31 6 0.000000155 -0.000000169 -0.000001029 32 1 0.000000010 -0.000000163 -0.000000293 33 1 0.000000268 -0.000000309 0.000000340 34 1 0.000000315 -0.000000415 0.000000372 35 1 -0.000000387 0.000000437 -0.000000535 36 1 -0.000000398 0.000000478 -0.000000438 37 1 -0.000000342 0.000000170 -0.000000845 38 1 -0.000000106 0.000000415 0.000000472 39 1 -0.000000336 0.000000865 0.000000408 40 1 0.000000057 0.000000190 0.000000548 41 1 -0.000000455 0.000001202 0.000000693 42 1 0.000000476 -0.000000345 0.000001104 43 1 0.000000370 -0.000001105 -0.000000750 44 1 0.000000185 0.000000498 0.000001575 45 1 0.000000267 -0.000000951 -0.000000988 46 1 -0.000000158 0.000000096 -0.000000434 47 1 0.000000215 -0.000000852 -0.000001102 48 1 -0.000000249 0.000000222 -0.000000592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001575 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000045 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 67 DE= -2.91D-11 DEPred=-5.62D-12 R= 5.18D+00 Trust test= 5.18D+00 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 -1 0 Eigenvalues --- 0.00121 0.00333 0.00369 0.00493 0.00541 Eigenvalues --- 0.00826 0.01009 0.01321 0.01388 0.01511 Eigenvalues --- 0.01815 0.01863 0.01888 0.02042 0.02060 Eigenvalues --- 0.02122 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02240 0.02244 0.02254 0.02265 0.02326 Eigenvalues --- 0.02478 0.02489 0.02519 0.02826 0.03987 Eigenvalues --- 0.04722 0.04931 0.05088 0.05503 0.05648 Eigenvalues --- 0.05689 0.05701 0.05910 0.06570 0.06619 Eigenvalues --- 0.07505 0.07954 0.08330 0.09225 0.12418 Eigenvalues --- 0.14669 0.15026 0.15873 0.15933 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16011 Eigenvalues --- 0.16032 0.16087 0.16183 0.16565 0.16907 Eigenvalues --- 0.17357 0.19445 0.20360 0.21878 0.22285 Eigenvalues --- 0.22677 0.22854 0.23424 0.23870 0.24079 Eigenvalues --- 0.24547 0.24667 0.24807 0.24996 0.25016 Eigenvalues --- 0.25160 0.25465 0.25871 0.26228 0.27431 Eigenvalues --- 0.27898 0.28910 0.29590 0.31569 0.31885 Eigenvalues --- 0.32868 0.33153 0.34235 0.34440 0.34470 Eigenvalues --- 0.34536 0.34637 0.34736 0.34912 0.35321 Eigenvalues --- 0.35351 0.35392 0.35420 0.35470 0.35529 Eigenvalues --- 0.35565 0.35898 0.35986 0.36060 0.36241 Eigenvalues --- 0.37042 0.41139 0.41729 0.42404 0.42772 Eigenvalues --- 0.42901 0.44733 0.45293 0.45403 0.45919 Eigenvalues --- 0.46485 0.46760 0.47052 0.47442 0.47624 Eigenvalues --- 0.48228 0.49475 0.49667 0.50258 0.52243 Eigenvalues --- 0.52803 0.53828 0.55044 0.56258 0.60630 Eigenvalues --- 0.64605 0.65426 1.26551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-3.53338124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32072 0.67928 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 -0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 0.00000 -0.00000 0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 -0.00000 0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 -0.00000 0.00000 -0.00000 2.55197 R8 2.72844 0.00000 -0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 -0.00000 0.00000 -0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 0.00000 2.59867 R12 2.50168 0.00000 -0.00000 0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 0.00000 2.49882 R14 2.55690 -0.00000 -0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 -0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 -0.00000 0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 -0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 -0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 -0.00000 0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 -0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 -0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 -0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 -0.00000 0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 -0.00000 0.00000 2.61996 R46 2.05023 -0.00000 -0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 0.00000 1.56037 A2 1.86160 -0.00000 -0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 -0.00000 0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 0.00000 1.91170 A5 2.26842 -0.00000 -0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 -0.00000 0.00000 0.00000 1.78977 A8 1.78944 0.00000 0.00000 -0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 -0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 0.00000 -0.00000 1.85755 A18 1.92501 0.00000 -0.00000 0.00000 -0.00000 1.92501 A19 1.91059 -0.00000 -0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 -0.00000 -0.00000 -0.00000 1.88478 A21 1.91841 0.00000 0.00000 -0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 0.00000 0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 -0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 -0.00000 0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 -0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 0.00000 1.91917 A31 1.92875 0.00000 -0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 -0.00000 0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 -0.00000 0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 -0.00000 0.00000 1.89491 A36 1.98368 -0.00000 -0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 -0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 -0.00000 0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 -0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 0.00000 2.05467 A44 2.09660 0.00000 -0.00000 0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 -0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 -0.00000 0.00000 -0.00000 2.07270 A47 2.20881 0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 0.00000 2.11215 A50 2.12185 -0.00000 -0.00000 0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 -0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 -0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 -0.00000 0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 -0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 -0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 -0.00000 0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 -0.00000 0.00000 2.25076 A60 2.06930 -0.00000 -0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 0.00000 2.08622 A62 2.12766 0.00000 -0.00000 0.00000 -0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 0.00000 2.08067 A65 2.07634 0.00000 -0.00000 0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 -0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 -0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 -0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 -0.00000 0.00000 -0.00000 2.07157 A74 2.10450 -0.00000 -0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 -0.00000 0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 0.00000 -0.00000 0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D3 -0.00480 -0.00000 -0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 -0.00000 0.00000 3.12487 D5 -2.84284 0.00000 -0.00000 0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 -0.00000 0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 -0.00000 0.00000 3.00362 D9 0.01504 0.00000 -0.00000 0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 -0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 -0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 -0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 0.00000 -0.02250 D17 3.12512 0.00000 -0.00000 -0.00000 -0.00000 3.12512 D18 -2.99059 -0.00000 -0.00000 0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 -0.00000 0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 -0.00000 0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 -0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 D23 -3.12614 0.00000 -0.00000 0.00000 -0.00000 -3.12615 D24 -0.00321 -0.00000 0.00000 -0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 0.00000 3.13082 D26 0.01894 0.00000 -0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 -0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 -0.00000 0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 -0.00000 0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 -0.00000 0.00000 -0.00000 -2.99482 D33 -2.98587 -0.00000 -0.00000 0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 -0.00000 0.00000 -0.00000 -0.83182 D35 1.21861 -0.00000 -0.00000 0.00000 -0.00000 1.21861 D36 1.18900 0.00000 -0.00000 0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 -0.00000 0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 -0.00000 0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 -0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 -0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 -0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 -0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 -0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 -0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 0.00000 -0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 0.00000 -0.00000 -0.00000 -0.00000 -3.04497 D49 0.08918 -0.00000 -0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 -0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 -0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 -0.00000 0.00000 -1.04855 D58 3.13723 0.00000 0.00000 -0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 -0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 -0.00000 0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 -0.00000 0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 -0.00000 0.00000 -0.00000 -2.23446 D66 0.92454 0.00000 -0.00000 0.00000 -0.00000 0.92454 D67 -0.14732 -0.00000 -0.00000 0.00000 -0.00000 -0.14732 D68 3.01168 0.00000 -0.00000 0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 -0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 -0.00000 0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 0.00000 0.01663 D75 0.00258 0.00000 -0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 -0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 -0.00000 0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 -0.00000 0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 -0.00000 0.00000 -0.00000 -3.12476 D87 3.12871 0.00000 0.00000 -0.00000 0.00000 3.12872 D88 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D89 -2.95820 -0.00000 -0.00003 -0.00000 -0.00003 -2.95823 D90 0.18625 -0.00000 -0.00003 -0.00000 -0.00003 0.18622 D91 0.20055 -0.00000 -0.00003 0.00000 -0.00003 0.20053 D92 -2.93818 -0.00000 -0.00003 0.00000 -0.00003 -2.93821 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 -0.00000 0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00000 -0.00000 -0.00000 0.02616 D103 0.00902 0.00000 -0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 -0.00000 -0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 -0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 -0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 -0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12314 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D116 0.00011 0.00000 -0.00000 0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 -0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.410296D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666343 2.622482 2 9 0 -3.555398 -0.966410 1.769295 3 9 0 -6.962338 -0.892108 -1.447333 4 8 0 -0.771059 0.250107 -1.225936 5 7 0 -2.107289 1.983595 0.748227 6 7 0 1.548477 -1.080828 0.259655 7 7 0 -1.831402 2.689222 -0.369664 8 7 0 -3.692638 3.487775 0.625282 9 7 0 8.589020 0.983222 -1.724634 10 6 0 -1.492579 -0.226753 -0.115883 11 6 0 -0.878226 -1.597556 0.293010 12 6 0 -1.353533 0.788752 1.046295 13 6 0 -2.971504 -0.419543 -0.464817 14 6 0 -0.803506 -2.546901 -0.904050 15 6 0 0.481441 -1.427269 0.908638 16 6 0 -3.932299 -0.775422 0.481625 17 6 0 -3.422678 -0.232977 -1.772410 18 6 0 2.645160 -0.978010 1.082926 19 6 0 -5.275447 -0.939932 0.183826 20 6 0 -4.760321 -0.388428 -2.123521 21 6 0 -3.225108 2.461879 1.316281 22 6 0 2.398284 -1.257583 2.404487 23 6 0 -5.667545 -0.739280 -1.133405 24 6 0 3.930255 -0.573914 0.500098 25 6 0 -2.810316 3.580032 -0.396359 26 6 0 5.129164 -0.655848 1.223953 27 6 0 3.962952 -0.088747 -0.816020 28 6 0 6.328588 -0.255213 0.657058 29 6 0 5.157638 0.313112 -1.393429 30 6 0 6.348407 0.233656 -0.657672 31 6 0 7.583536 0.646730 -1.246549 32 1 0 -1.543337 -2.020638 1.053519 33 1 0 -0.298605 1.051321 1.156145 34 1 0 -1.723739 0.385128 1.987498 35 1 0 -0.125568 -2.143518 -1.657498 36 1 0 -1.792201 -2.676838 -1.352163 37 1 0 -0.433341 -3.525587 -0.587631 38 1 0 -0.968634 1.203506 -1.299700 39 1 0 -2.689896 0.035173 -2.525502 40 1 0 -5.988764 -1.212168 0.953027 41 1 0 -5.102124 -0.241721 -3.142310 42 1 0 -3.647407 2.040620 2.217585 43 1 0 3.080204 -1.234543 3.243036 44 1 0 -2.879194 4.322345 -1.179248 45 1 0 5.130928 -1.048381 2.236117 46 1 0 3.033767 -0.031058 -1.373133 47 1 0 7.253810 -0.322618 1.220371 48 1 0 5.177850 0.690779 -2.410793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559711 4.266599 6.299652 0.000000 5 N 4.998816 3.441239 6.054887 2.947509 0.000000 6 N 2.562494 5.323687 8.682361 3.059185 4.795207 7 N 5.880285 4.572850 6.349315 2.794067 1.350446 8 N 7.090413 4.600801 5.845515 4.737629 2.188837 9 N 9.348665 12.786536 15.666476 9.401980 11.023920 10 C 3.819913 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595657 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149413 6.400368 2.815655 4.995524 15 C 1.750866 4.153214 7.826036 2.989774 4.285002 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238441 9.935472 4.302285 5.609714 19 C 6.538954 2.339440 2.347033 4.867560 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876633 3.473829 5.731813 4.168592 1.341998 22 C 1.713969 5.994546 10.128738 5.049537 5.792116 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602625 11.069883 5.075485 6.561582 25 C 7.021412 5.090711 6.192242 3.991888 2.086369 26 C 4.708572 8.707208 12.385315 6.452545 7.717463 27 C 4.964609 7.998734 10.972963 4.763792 6.602219 28 C 6.082430 9.971763 13.471556 7.362472 8.728379 29 C 6.284087 9.357190 12.179872 5.931397 7.756054 30 C 6.762601 10.267214 13.381586 7.142128 8.748579 31 C 8.187967 11.652184 14.628424 8.364030 9.983909 32 H 2.799622 2.381622 6.073995 3.308868 4.055259 33 H 3.260591 3.879935 7.413525 2.557238 2.075300 34 H 3.274410 2.286754 6.393146 3.354398 2.058640 35 H 4.394228 4.989211 6.953533 2.516415 5.171827 36 H 4.824113 3.972144 5.470342 3.102526 5.121577 37 H 3.893255 4.674583 7.092397 3.844132 5.910813 38 H 5.154294 4.562742 6.351211 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390487 42 H 5.764205 3.041654 5.746415 4.830854 2.129372 43 H 2.451573 6.802575 11.089160 6.083429 6.594737 44 H 7.967111 6.092790 6.628306 4.585797 3.127419 45 H 4.443003 8.699248 12.642757 6.964577 7.987395 46 H 4.885012 7.359812 10.033395 3.818038 5.915188 47 H 6.789381 10.842268 14.475491 8.408980 9.652550 48 H 7.107215 9.822883 12.280795 6.081742 8.045124 6 7 8 9 10 6 N 0.000000 7 N 5.102245 0.000000 8 N 6.962406 2.256502 0.000000 9 N 7.600458 10.645730 12.752803 0.000000 10 C 3.180958 2.946543 4.380331 10.280601 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540592 2.417661 3.596303 10.323285 1.549594 13 C 4.625190 3.312598 4.120131 11.713266 1.531712 14 C 3.005894 5.362753 6.863181 10.067505 2.545410 15 C 1.296058 4.891707 6.454524 8.858749 2.527377 16 C 5.493764 4.140316 4.272344 12.835257 2.571047 17 C 5.436958 3.610970 4.434614 12.073206 2.543502 18 C 1.375158 5.966424 7.766618 6.859905 4.372918 19 C 6.825799 5.033742 4.722792 14.126719 3.861158 20 C 6.779371 4.596359 4.870403 13.425551 3.838605 21 C 6.037743 2.199207 1.322319 12.288498 3.504496 22 C 2.313810 6.415873 7.923593 7.771490 4.749072 23 C 7.357190 5.201338 4.986104 14.372411 4.327629 24 C 2.446966 6.678415 8.638373 5.392421 5.468737 25 C 6.415064 1.323830 1.353053 11.766588 4.038156 26 C 3.732533 7.885341 9.764846 4.832320 6.769547 27 C 2.823295 6.441342 8.571868 4.834790 5.502005 28 C 4.867139 8.735519 10.697473 3.509378 7.859320 29 C 4.207351 7.452562 9.616708 3.511855 6.793303 30 C 5.060503 8.545293 10.632866 2.592412 7.873156 31 C 6.455622 9.673767 11.778259 1.163095 9.187886 32 H 3.327577 4.928612 5.928364 10.927303 2.141985 33 H 2.959978 2.712983 4.211601 9.343094 2.162661 34 H 3.980184 3.297977 3.919007 10.976822 2.202735 35 H 2.758117 5.284294 7.046030 9.258782 2.814122 36 H 4.037986 5.455405 6.747178 11.013833 2.760630 37 H 3.259194 6.373848 7.828245 10.150130 3.496690 38 H 3.739735 1.953634 4.042726 9.569631 1.929140 39 H 5.192914 3.525426 4.780522 11.346988 2.703412 40 H 7.570205 5.852693 5.241095 14.983370 4.725388 41 H 7.517177 5.193806 5.485485 13.818745 4.710446 42 H 6.369783 3.226828 2.152147 12.899198 3.902478 43 H 3.357138 7.250614 8.661657 7.742305 5.762666 44 H 7.132250 2.102471 2.148144 11.956886 4.873165 45 H 4.091627 8.320686 10.051210 5.636786 7.076569 46 H 2.444197 5.663633 7.849864 5.658017 4.701785 47 H 5.835126 9.702601 11.605945 3.487271 8.848395 48 H 4.841718 7.568989 9.783991 3.491764 7.113585 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371765 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822767 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396942 5.990150 5.387963 22 C 3.912727 4.484228 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483940 6.970593 5.317217 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132841 26 C 6.151602 6.644080 8.278201 6.580353 4.721848 27 C 5.190709 5.701161 6.951220 5.363710 4.109381 28 C 7.339795 7.762497 9.368956 7.652167 5.968764 29 C 6.551823 6.969493 8.214747 6.629812 5.495021 30 C 7.515408 7.907687 9.344764 7.677373 6.295498 31 C 8.888671 9.227595 10.637524 8.981039 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051481 35 H 2.160799 4.173320 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701962 6.235200 5.548601 43 H 4.950110 5.345785 7.143918 5.831278 3.498589 44 H 6.420019 4.446006 4.796293 7.181278 6.979341 45 H 6.339337 6.843900 8.563872 6.879223 4.850102 46 H 4.531406 5.076822 6.085987 4.612392 3.697330 47 H 8.283446 8.680542 10.363701 8.624438 6.868946 48 H 7.015916 7.390535 8.451722 6.966308 6.128703 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417146 4.103815 6.807887 4.130214 4.723703 22 C 6.633713 7.237394 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218402 9.079862 25 C 4.582540 4.099700 7.261284 5.181077 4.747029 26 C 9.092605 9.071440 2.508776 10.460330 10.444090 27 C 8.030591 7.448692 2.476563 9.331250 8.825807 28 C 10.275563 10.049378 3.777757 11.633848 11.432991 29 C 9.344928 8.606025 3.756578 10.625776 9.969509 30 C 10.392745 9.845531 4.267535 11.713215 11.222279 31 C 11.731307 11.053830 5.696823 13.035219 12.418190 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576212 5.447885 5.721538 34 H 2.914149 4.171972 4.665155 4.198053 5.169110 35 H 4.575886 3.812388 4.067587 5.600031 4.977796 36 H 3.399732 2.967746 5.339086 4.184389 3.826428 37 H 4.577054 4.602295 4.331060 5.543171 5.560888 38 H 3.984041 2.882580 4.847208 5.034264 4.194023 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320363 4.597805 7.070783 3.958583 5.097456 43 H 7.550587 8.273167 2.218366 8.902947 9.538851 44 H 5.463950 4.625816 7.983087 5.940670 5.159619 45 H 9.235520 9.481421 2.741140 10.607371 10.829533 46 H 7.247087 6.471929 2.660819 8.502541 7.838278 47 H 11.219617 11.088380 4.657048 12.587208 12.470978 48 H 9.670089 8.673519 4.626602 10.893240 10.000722 21 22 23 24 25 21 C 0.000000 22 C 6.829431 0.000000 23 C 4.713160 8.822863 0.000000 24 C 7.815459 2.537919 9.737219 0.000000 25 C 2.086972 7.640469 5.231008 7.968324 0.000000 26 C 8.917545 3.035367 11.051381 1.402877 9.143492 27 C 7.919634 3.766435 9.657660 1.403077 7.714481 28 C 9.954410 4.416508 12.138669 2.424502 9.966863 29 C 9.068085 4.950281 10.879326 2.424609 8.669210 30 C 10.025650 5.215753 12.064660 2.800011 9.754421 31 C 11.255649 6.621428 13.323850 4.229328 10.833247 32 H 4.794827 4.236005 4.840827 5.688540 5.922405 33 H 3.252651 3.763323 6.105228 4.577668 3.887588 34 H 2.649063 4.456843 5.153439 5.924505 4.131686 35 H 6.297634 4.863582 5.741086 4.854748 6.446500 36 H 5.964917 5.804038 4.338235 6.371786 6.410814 37 H 6.875216 4.702628 5.954684 5.379266 7.495093 38 H 3.676755 5.578001 5.087419 5.513403 3.139377 39 H 4.575440 7.201776 3.376996 7.304221 4.136880 40 H 4.611765 8.511837 2.163332 9.949846 5.906653 41 H 5.541812 9.383765 2.145451 9.744812 5.234351 42 H 1.080808 6.889372 4.799785 8.197957 3.146937 43 H 7.558629 1.081069 9.793959 2.946646 8.433478 44 H 3.131877 8.475289 5.779017 8.553488 1.081059 45 H 9.109960 2.745808 11.316194 2.163446 9.561145 46 H 7.254047 4.022265 8.733377 2.146481 6.938830 47 H 10.842986 5.084528 13.140597 3.409980 10.914721 48 H 9.361494 5.891436 11.013599 3.410166 8.730207 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812780 6.127528 8.077197 7.505798 8.383891 33 H 5.690317 4.832190 6.773168 6.067608 6.938392 34 H 6.973444 6.357887 8.186579 7.667412 8.495847 35 H 6.174798 4.652544 7.111891 5.832412 6.968713 36 H 7.656766 6.333044 8.709102 7.565829 8.673107 37 H 6.516035 5.584929 7.613691 6.829640 7.754285 38 H 6.856324 5.120977 7.694558 6.191349 7.408907 39 H 8.699059 6.870085 9.567971 7.933640 9.231420 40 H 11.135135 10.169968 12.358015 11.492372 12.525596 41 H 11.131712 9.360055 12.045604 10.422531 11.726640 42 H 9.235066 8.464900 10.355026 9.672255 10.556918 43 H 2.934250 4.309064 4.265955 5.311099 5.296441 44 H 9.730961 8.148904 10.445541 8.983902 10.106337 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250138 3.316146 0.000000 34 H 9.856615 2.587001 1.779317 0.000000 35 H 8.208815 3.061827 4.260696 4.715315 0.000000 36 H 9.947950 2.505960 4.735146 4.531408 1.776323 37 H 9.061608 2.488038 4.899694 4.856965 1.774671 38 H 8.570440 4.032744 2.550152 3.470676 3.470065 39 H 10.370783 4.283730 4.506146 4.628508 3.475040 40 H 13.874472 4.519463 6.127198 4.670323 6.485316 41 H 12.857264 5.782257 6.574380 6.174249 5.530607 42 H 11.835423 4.719743 3.649636 2.548351 6.702733 43 H 6.631407 5.175814 4.582209 5.222794 5.926081 44 H 11.089788 6.855888 4.776306 5.183149 7.044044 45 H 4.584501 6.847601 5.920720 7.007369 6.632519 46 H 4.601720 5.549500 4.321284 5.839598 3.811134 47 H 2.670963 8.961077 7.676640 9.038019 8.127301 48 H 2.672964 8.032906 6.545578 8.189646 6.060274 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088298 4.639655 2.414609 0.000000 40 H 5.007026 6.211945 6.009323 4.953640 0.000000 41 H 4.482188 6.253614 4.750751 2.505188 4.301126 42 H 6.199943 7.012996 4.499764 5.237892 4.202581 43 H 6.851014 5.680483 6.555427 8.257255 9.353652 44 H 7.085197 8.241495 3.659495 4.497563 6.696779 45 H 7.966012 6.713509 7.401193 9.220217 11.194673 46 H 5.503685 4.984936 4.189123 5.838892 9.392130 47 H 9.694875 8.521748 8.734323 10.631880 13.275110 48 H 7.813011 7.251698 6.267111 7.895847 11.816503 41 42 43 44 45 41 H 0.000000 42 H 6.004478 0.000000 43 H 10.426352 7.552416 0.000000 44 H 5.442952 4.163520 9.270924 0.000000 45 H 11.588509 9.305989 2.292164 10.230908 0.000000 46 H 8.328691 7.862772 4.770697 7.345258 4.296478 47 H 13.103764 11.198922 4.726709 11.402264 2.462743 48 H 10.348069 10.056297 6.330305 8.923056 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992305734 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448821829 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 973. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3062 370. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2773. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3344 2940. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000262 -0.000000758 -0.000000536 2 9 0.000000188 -0.000000207 0.000000256 3 9 -0.000000287 0.000000892 0.000000777 4 8 -0.000000154 0.000000386 0.000000190 5 7 0.000000294 -0.000000026 0.000000781 6 7 -0.000000010 -0.000000196 -0.000000489 7 7 0.000000118 0.000000200 0.000001059 8 7 0.000000322 0.000000161 0.000001441 9 7 -0.000000154 -0.000000204 -0.000000966 10 6 -0.000000032 0.000000134 0.000000184 11 6 -0.000000069 -0.000000020 -0.000000270 12 6 0.000000214 -0.000000149 0.000000428 13 6 -0.000000109 0.000000324 0.000000318 14 6 -0.000000316 0.000000283 -0.000000539 15 6 0.000000007 -0.000000296 -0.000000422 16 6 0.000000051 0.000000161 0.000000376 17 6 -0.000000245 0.000000711 0.000000472 18 6 0.000000100 -0.000000498 -0.000000602 19 6 -0.000000026 0.000000336 0.000000542 20 6 -0.000000314 0.000000909 0.000000589 21 6 0.000000448 -0.000000186 0.000001145 22 6 0.000000264 -0.000000823 -0.000000690 23 6 -0.000000200 0.000000717 0.000000634 24 6 0.000000004 -0.000000445 -0.000000712 25 6 0.000000270 0.000000283 0.000001338 26 6 0.000000173 -0.000000721 -0.000000902 27 6 -0.000000093 -0.000000083 -0.000000595 28 6 0.000000099 -0.000000651 -0.000001012 29 6 -0.000000141 -0.000000034 -0.000000619 30 6 -0.000000066 -0.000000325 -0.000000825 31 6 -0.000000171 -0.000000277 -0.000000884 32 1 0.000000017 -0.000000173 -0.000000300 33 1 0.000000241 -0.000000302 0.000000335 34 1 0.000000331 -0.000000404 0.000000358 35 1 -0.000000387 0.000000434 -0.000000535 36 1 -0.000000384 0.000000479 -0.000000432 37 1 -0.000000339 0.000000172 -0.000000851 38 1 -0.000000078 0.000000390 0.000000465 39 1 -0.000000355 0.000000853 0.000000414 40 1 0.000000051 0.000000188 0.000000561 41 1 -0.000000462 0.000001199 0.000000684 42 1 0.000000469 -0.000000322 0.000001095 43 1 0.000000386 -0.000001100 -0.000000750 44 1 0.000000162 0.000000521 0.000001567 45 1 0.000000252 -0.000000999 -0.000000993 46 1 -0.000000189 0.000000123 -0.000000426 47 1 0.000000147 -0.000000890 -0.000001121 48 1 -0.000000288 0.000000232 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001567 RMS 0.000000540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000013 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 68 DE= 1.82D-11 DEPred=-1.41D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00153 0.00313 0.00366 0.00476 0.00541 Eigenvalues --- 0.00821 0.01009 0.01294 0.01387 0.01511 Eigenvalues --- 0.01815 0.01862 0.01889 0.02041 0.02060 Eigenvalues --- 0.02122 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02199 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02326 Eigenvalues --- 0.02475 0.02486 0.02517 0.02825 0.03987 Eigenvalues --- 0.04719 0.04931 0.05084 0.05507 0.05648 Eigenvalues --- 0.05690 0.05701 0.05903 0.06563 0.06596 Eigenvalues --- 0.07504 0.07956 0.08323 0.09223 0.12404 Eigenvalues --- 0.14665 0.14983 0.15867 0.15927 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16011 Eigenvalues --- 0.16032 0.16087 0.16170 0.16554 0.16907 Eigenvalues --- 0.17362 0.19451 0.20333 0.21858 0.22264 Eigenvalues --- 0.22661 0.22813 0.23410 0.23865 0.24066 Eigenvalues --- 0.24547 0.24657 0.24808 0.24996 0.25013 Eigenvalues --- 0.25155 0.25462 0.25870 0.26232 0.27418 Eigenvalues --- 0.27894 0.28894 0.29588 0.31557 0.31881 Eigenvalues --- 0.32864 0.33141 0.34233 0.34440 0.34471 Eigenvalues --- 0.34535 0.34638 0.34734 0.34912 0.35321 Eigenvalues --- 0.35351 0.35392 0.35422 0.35470 0.35528 Eigenvalues --- 0.35565 0.35899 0.35990 0.36056 0.36234 Eigenvalues --- 0.37043 0.41186 0.41738 0.42397 0.42738 Eigenvalues --- 0.42885 0.44710 0.45301 0.45392 0.45902 Eigenvalues --- 0.46478 0.46731 0.47044 0.47440 0.47630 Eigenvalues --- 0.48224 0.49461 0.49663 0.50232 0.52247 Eigenvalues --- 0.52799 0.53831 0.55018 0.56251 0.60611 Eigenvalues --- 0.64609 0.65339 1.26535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.65192968D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53094225D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 -0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 -0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 -0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92454 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01168 -0.00000 0.00000 0.00000 0.00000 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12872 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95823 0.00000 0.00000 0.00002 0.00002 -2.95821 D90 0.18622 0.00000 0.00000 0.00002 0.00002 0.18624 D91 0.20053 0.00000 0.00000 0.00002 0.00002 0.20055 D92 -2.93821 0.00000 0.00000 0.00002 0.00002 -2.93819 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02616 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12314 0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.605794D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666341 2.622485 2 9 0 -3.555398 -0.966406 1.769297 3 9 0 -6.962338 -0.892111 -1.447331 4 8 0 -0.771059 0.250103 -1.225937 5 7 0 -2.107288 1.983596 0.748222 6 7 0 1.548476 -1.080828 0.259656 7 7 0 -1.831400 2.689221 -0.369671 8 7 0 -3.692637 3.487776 0.625271 9 7 0 8.589018 0.983229 -1.724632 10 6 0 -1.492579 -0.226754 -0.115882 11 6 0 -0.878226 -1.597556 0.293014 12 6 0 -1.353532 0.788754 1.046293 13 6 0 -2.971504 -0.419544 -0.464816 14 6 0 -0.803506 -2.546903 -0.904045 15 6 0 0.481441 -1.427268 0.908641 16 6 0 -3.932298 -0.775421 0.481627 17 6 0 -3.422678 -0.232982 -1.772409 18 6 0 2.645160 -0.978010 1.082927 19 6 0 -5.275447 -0.939931 0.183828 20 6 0 -4.760321 -0.388434 -2.123520 21 6 0 -3.225107 2.461882 1.316273 22 6 0 2.398285 -1.257582 2.404488 23 6 0 -5.667545 -0.739282 -1.133403 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810314 3.580031 -0.396369 26 6 0 5.129168 -0.655871 1.223946 27 6 0 3.962948 -0.088724 -0.816011 28 6 0 6.328591 -0.255234 0.657051 29 6 0 5.157634 0.313137 -1.393419 30 6 0 6.348406 0.233659 -0.657670 31 6 0 7.583535 0.646735 -1.246546 32 1 0 -1.543337 -2.020636 1.053523 33 1 0 -0.298604 1.051323 1.156142 34 1 0 -1.723739 0.385133 1.987497 35 1 0 -0.125569 -2.143522 -1.657494 36 1 0 -1.792201 -2.676841 -1.352157 37 1 0 -0.433342 -3.525589 -0.587624 38 1 0 -0.968634 1.203503 -1.299703 39 1 0 -2.689896 0.035166 -2.525502 40 1 0 -5.988764 -1.212165 0.953031 41 1 0 -5.102124 -0.241729 -3.142309 42 1 0 -3.647407 2.040625 2.217578 43 1 0 3.080205 -1.234540 3.243037 44 1 0 -2.879192 4.322342 -1.179260 45 1 0 5.130934 -1.048424 2.236102 46 1 0 3.033760 -0.031019 -1.373118 47 1 0 7.253816 -0.322656 1.220357 48 1 0 5.177842 0.690822 -2.410777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559712 4.266599 6.299651 0.000000 5 N 4.998819 3.441240 6.054887 2.947509 0.000000 6 N 2.562494 5.323687 8.682360 3.059184 4.795207 7 N 5.880287 4.572850 6.349316 2.794067 1.350446 8 N 7.090416 4.600801 5.845515 4.737628 2.188837 9 N 9.348664 12.786534 15.666476 9.401979 11.023915 10 C 3.819915 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595659 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952127 4.149414 6.400367 2.815655 4.995524 15 C 1.750866 4.153214 7.826036 2.989774 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238442 9.935471 4.302285 5.609715 19 C 6.538955 2.339440 2.347034 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138550 4.572966 21 C 5.876636 3.473828 5.731812 4.168591 1.341998 22 C 1.713969 5.994547 10.128738 5.049538 5.792119 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602625 11.069883 5.075485 6.561581 25 C 7.021414 5.090711 6.192243 3.991887 2.086369 26 C 4.708572 8.707211 12.385315 6.452548 7.717473 27 C 4.964608 7.998729 10.972961 4.763787 6.602204 28 C 6.082429 9.971765 13.471556 7.362475 8.728386 29 C 6.284086 9.357186 12.179871 5.931393 7.756040 30 C 6.762600 10.267213 13.381585 7.142127 8.748575 31 C 8.187966 11.652183 14.628424 8.364029 9.983904 32 H 2.799622 2.381622 6.073995 3.308868 4.055260 33 H 3.260593 3.879935 7.413525 2.557238 2.075300 34 H 3.274413 2.286754 6.393146 3.354398 2.058640 35 H 4.394227 4.989211 6.953532 2.516414 5.171826 36 H 4.824113 3.972144 5.470341 3.102526 5.121577 37 H 3.893254 4.674583 7.092397 3.844132 5.910813 38 H 5.154295 4.562742 6.351211 0.976446 2.469631 39 H 6.420029 4.494167 4.502894 2.327446 3.853970 40 H 6.955487 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390487 42 H 5.764208 3.041653 5.746413 4.830853 2.129372 43 H 2.451574 6.802576 11.089160 6.083430 6.594739 44 H 7.967113 6.092790 6.628308 4.585796 3.127419 45 H 4.443003 8.699253 12.642758 6.964582 7.987414 46 H 4.885011 7.359805 10.033392 3.818028 5.915161 47 H 6.789381 10.842272 14.475492 8.408984 9.652563 48 H 7.107214 9.822877 12.280793 6.081735 8.045102 6 7 8 9 10 6 N 0.000000 7 N 5.102243 0.000000 8 N 6.962405 2.256502 0.000000 9 N 7.600458 10.645724 12.752797 0.000000 10 C 3.180958 2.946543 4.380331 10.280600 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540591 2.417661 3.596303 10.323282 1.549594 13 C 4.625190 3.312599 4.120130 11.713265 1.531712 14 C 3.005894 5.362753 6.863180 10.067507 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493763 4.140317 4.272344 12.835256 2.571047 17 C 5.436958 3.610971 4.434613 12.073205 2.543502 18 C 1.375158 5.966423 7.766618 6.859905 4.372918 19 C 6.825799 5.033743 4.722791 14.126718 3.861158 20 C 6.779371 4.596360 4.870401 13.425551 3.838605 21 C 6.037743 2.199207 1.322319 12.288493 3.504495 22 C 2.313810 6.415874 7.923595 7.771489 4.749073 23 C 7.357189 5.201339 4.986103 14.372410 4.327629 24 C 2.446966 6.678414 8.638372 5.392420 5.468736 25 C 6.415062 1.323830 1.353053 11.766581 4.038156 26 C 3.732532 7.885350 9.764858 4.832320 6.769550 27 C 2.823297 6.441325 8.571851 4.834790 5.502001 28 C 4.867138 8.735527 10.697483 3.509378 7.859322 29 C 4.207353 7.452545 9.616691 3.511854 6.793299 30 C 5.060503 8.545288 10.632862 2.592412 7.873155 31 C 6.455622 9.673761 11.778254 1.163095 9.187885 32 H 3.327577 4.928612 5.928364 10.927304 2.141985 33 H 2.959977 2.712983 4.211601 9.343090 2.162661 34 H 3.980184 3.297977 3.919007 10.976819 2.202735 35 H 2.758117 5.284293 7.046028 9.258785 2.814122 36 H 4.037986 5.455405 6.747176 11.013835 2.760630 37 H 3.259194 6.373848 7.828245 10.150134 3.496690 38 H 3.739734 1.953634 4.042725 9.569628 1.929140 39 H 5.192914 3.525426 4.780520 11.346987 2.703412 40 H 7.570205 5.852694 5.241095 14.983369 4.725388 41 H 7.517177 5.193807 5.485483 13.818745 4.710446 42 H 6.369783 3.226828 2.152147 12.899194 3.902477 43 H 3.357138 7.250615 8.661660 7.742302 5.762667 44 H 7.132249 2.102471 2.148144 11.956878 4.873165 45 H 4.091624 8.320705 10.051233 5.636787 7.076574 46 H 2.444202 5.663602 7.849834 5.658016 4.701776 47 H 5.835124 9.702615 11.605962 3.487271 8.848399 48 H 4.841720 7.568962 9.783963 3.491764 7.113579 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601159 4.884311 18 C 3.663611 4.371766 5.852718 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396941 5.990149 5.387964 22 C 3.912727 4.484230 6.145718 4.781234 2.437344 23 C 5.070392 5.069188 2.796047 5.194128 6.515619 24 C 4.920591 5.483940 6.970593 5.317217 3.576232 25 C 5.569166 3.463338 4.003406 6.467173 6.132841 26 C 6.151600 6.644088 8.278203 6.580347 4.721847 27 C 5.190711 5.701150 6.951216 5.363719 4.109382 28 C 7.339793 7.762502 9.368957 7.652162 5.968763 29 C 6.551825 6.969483 8.214743 6.629820 5.495022 30 C 7.515408 7.907685 9.344763 7.677374 6.295498 31 C 8.888672 9.227592 10.637523 8.981041 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741755 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173320 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473931 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960713 2.863730 3.701960 6.235199 5.548602 43 H 4.950111 5.345786 7.143919 5.831277 3.498589 44 H 6.420019 4.446006 4.796293 7.181277 6.979340 45 H 6.339333 6.843915 8.563875 6.879211 4.850099 46 H 4.531409 5.076801 6.085981 4.612409 3.697333 47 H 8.283444 8.680552 10.363704 8.624430 6.868945 48 H 7.015919 7.390519 8.451717 6.966321 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417145 4.103813 6.807888 4.130213 4.723702 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387978 24 C 7.865156 7.703645 1.467805 9.218402 9.079861 25 C 4.582541 4.099700 7.261284 5.181078 4.747029 26 C 9.092607 9.071441 2.508776 10.460332 10.444091 27 C 8.030588 7.448690 2.476563 9.331248 8.825805 28 C 10.275564 10.049379 3.777757 11.633850 11.432991 29 C 9.344925 8.606023 3.756578 10.625774 9.969507 30 C 10.392744 9.845531 4.267535 11.713215 11.222278 31 C 11.731305 11.053830 5.696823 13.035218 12.418190 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576213 5.447885 5.721538 34 H 2.914149 4.171972 4.665156 4.198053 5.169110 35 H 4.575886 3.812388 4.067586 5.600031 4.977795 36 H 3.399732 2.967746 5.339086 4.184388 3.826427 37 H 4.577054 4.602294 4.331059 5.543171 5.560888 38 H 3.984041 2.882581 4.847208 5.034264 4.194023 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320361 4.597803 7.070784 3.958581 5.097454 43 H 7.550588 8.273168 2.218366 8.902948 9.538851 44 H 5.463951 4.625816 7.983087 5.940671 5.159620 45 H 9.235524 9.481423 2.741139 10.607373 10.829534 46 H 7.247081 6.471925 2.660819 8.502537 7.838275 47 H 11.219620 11.088382 4.657047 12.587210 12.470979 48 H 9.670084 8.673515 4.626602 10.893236 10.000720 21 22 23 24 25 21 C 0.000000 22 C 6.829434 0.000000 23 C 4.713159 8.822863 0.000000 24 C 7.815459 2.537918 9.737219 0.000000 25 C 2.086972 7.640471 5.231009 7.968323 0.000000 26 C 8.917557 3.035368 11.051382 1.402877 9.143503 27 C 7.919619 3.766433 9.657658 1.403077 7.714463 28 C 9.954418 4.416508 12.138670 2.424502 9.966872 29 C 9.068070 4.950279 10.879324 2.424609 8.669192 30 C 10.025646 5.215752 12.064660 2.800011 9.754416 31 C 11.255645 6.621427 13.323849 4.229328 10.833241 32 H 4.794827 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763326 6.105228 4.577667 3.887587 34 H 2.649064 4.456845 5.153439 5.924505 4.131686 35 H 6.297633 4.863581 5.741085 4.854748 6.446499 36 H 5.964916 5.804038 4.338234 6.371786 6.410813 37 H 6.875216 4.702627 5.954684 5.379266 7.495092 38 H 3.676754 5.578002 5.087419 5.513402 3.139376 39 H 4.575438 7.201776 3.376996 7.304220 4.136879 40 H 4.611764 8.511837 2.163332 9.949846 5.906654 41 H 5.541810 9.383765 2.145451 9.744811 5.234351 42 H 1.080808 6.889375 4.799783 8.197957 3.146937 43 H 7.558632 1.081069 9.793959 2.946645 8.433479 44 H 3.131877 8.475291 5.779019 8.553486 1.081059 45 H 9.109981 2.745810 11.316195 2.163446 9.561167 46 H 7.254020 4.022262 8.733373 2.146481 6.938798 47 H 10.843002 5.084529 13.140599 3.409980 10.914737 48 H 9.361470 5.891433 11.013596 3.410165 8.730178 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812778 6.127530 8.077196 7.505800 8.383892 33 H 5.690327 4.832176 6.773175 6.067596 6.938389 34 H 6.973451 6.357877 8.186585 7.667403 8.495844 35 H 6.174792 4.652554 7.111887 5.832421 6.968715 36 H 7.656760 6.333052 8.709097 7.565837 8.673109 37 H 6.516025 5.584942 7.613684 6.829651 7.754287 38 H 6.856329 5.120967 7.694562 6.191340 7.408905 39 H 8.699060 6.870083 9.567972 7.933638 9.231419 40 H 11.135136 10.169966 12.358016 11.492369 12.525595 41 H 11.131713 9.360054 12.045604 10.422530 11.726639 42 H 9.235078 8.464886 10.355035 9.672242 10.556915 43 H 2.934252 4.309060 4.265955 5.311095 5.296439 44 H 9.730972 8.148885 10.445549 8.983883 10.106332 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250135 3.316146 0.000000 34 H 9.856613 2.587001 1.779317 0.000000 35 H 8.208818 3.061827 4.260695 4.715315 0.000000 36 H 9.947952 2.505960 4.735146 4.531408 1.776324 37 H 9.061611 2.488038 4.899694 4.856965 1.774671 38 H 8.570438 4.032745 2.550151 3.470676 3.470064 39 H 10.370783 4.283730 4.506146 4.628508 3.475039 40 H 13.874471 4.519463 6.127197 4.670323 6.485316 41 H 12.857264 5.782256 6.574380 6.174249 5.530606 42 H 11.835419 4.719743 3.649636 2.548351 6.702732 43 H 6.631405 5.175815 4.582210 5.222796 5.926081 44 H 11.089782 6.855888 4.776306 5.183149 7.044043 45 H 4.584501 6.847597 5.920738 7.007384 6.632507 46 H 4.601720 5.549503 4.321258 5.839581 3.811154 47 H 2.670963 8.961075 7.676653 9.038028 8.127293 48 H 2.672963 8.032909 6.545559 8.189632 6.060289 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088297 4.639654 2.414609 0.000000 40 H 5.007025 6.211945 6.009323 4.953640 0.000000 41 H 4.482187 6.253614 4.750751 2.505188 4.301126 42 H 6.199942 7.012996 4.499763 5.237890 4.202579 43 H 6.851014 5.680482 6.555427 8.257255 9.353653 44 H 7.085196 8.241495 3.659494 4.497563 6.696781 45 H 7.966000 6.713490 7.401203 9.220218 11.194676 46 H 5.503701 4.984960 4.189103 5.838888 9.392125 47 H 9.694867 8.521735 8.734331 10.631881 13.275112 48 H 7.813024 7.251717 6.267096 7.895844 11.816499 41 42 43 44 45 41 H 0.000000 42 H 6.004476 0.000000 43 H 10.426353 7.552419 0.000000 44 H 5.442953 4.163520 9.270925 0.000000 45 H 11.588509 9.306011 2.292171 10.230930 0.000000 46 H 8.328688 7.862748 4.770692 7.345225 4.296478 47 H 13.103765 11.198938 4.726711 11.402281 2.462743 48 H 10.348068 10.056275 6.330300 8.923024 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993062475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449578464 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2810 2463. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000262 -0.000000767 -0.000000534 2 9 0.000000206 -0.000000215 0.000000291 3 9 -0.000000198 0.000000905 0.000000802 4 8 -0.000000118 0.000000322 0.000000199 5 7 0.000000273 -0.000000125 0.000000923 6 7 -0.000000016 -0.000000168 -0.000000493 7 7 0.000000235 0.000000282 0.000000833 8 7 0.000000507 0.000000009 0.000001444 9 7 -0.000000131 -0.000000199 -0.000000979 10 6 0.000000034 0.000000110 0.000000131 11 6 -0.000000079 0.000000021 -0.000000280 12 6 0.000000250 -0.000000245 0.000000405 13 6 -0.000000040 0.000000356 0.000000373 14 6 -0.000000295 0.000000268 -0.000000546 15 6 0.000000027 -0.000000310 -0.000000422 16 6 -0.000000069 0.000000139 0.000000417 17 6 -0.000000317 0.000000719 0.000000370 18 6 0.000000103 -0.000000498 -0.000000637 19 6 -0.000000027 0.000000346 0.000000497 20 6 -0.000000354 0.000000894 0.000000627 21 6 0.000000219 0.000000045 0.000001110 22 6 0.000000269 -0.000000825 -0.000000667 23 6 -0.000000242 0.000000710 0.000000622 24 6 0.000000040 -0.000000444 -0.000000706 25 6 0.000000072 0.000000349 0.000001469 26 6 0.000000103 -0.000000719 -0.000000899 27 6 -0.000000106 -0.000000112 -0.000000564 28 6 0.000000088 -0.000000657 -0.000000949 29 6 -0.000000166 -0.000000049 -0.000000644 30 6 -0.000000039 -0.000000304 -0.000000875 31 6 -0.000000170 -0.000000275 -0.000000878 32 1 -0.000000000 -0.000000168 -0.000000288 33 1 0.000000295 -0.000000290 0.000000338 34 1 0.000000310 -0.000000415 0.000000380 35 1 -0.000000391 0.000000436 -0.000000528 36 1 -0.000000399 0.000000478 -0.000000438 37 1 -0.000000343 0.000000176 -0.000000845 38 1 -0.000000113 0.000000437 0.000000484 39 1 -0.000000329 0.000000864 0.000000404 40 1 0.000000065 0.000000192 0.000000546 41 1 -0.000000451 0.000001201 0.000000695 42 1 0.000000508 -0.000000336 0.000001066 43 1 0.000000378 -0.000001103 -0.000000747 44 1 0.000000197 0.000000483 0.000001577 45 1 0.000000253 -0.000000968 -0.000000995 46 1 -0.000000187 0.000000105 -0.000000431 47 1 0.000000166 -0.000000870 -0.000001108 48 1 -0.000000280 0.000000216 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001577 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000028 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 69 DE= 4.55D-13 DEPred=-1.61D-12 R=-2.83D-01 Trust test=-2.83D-01 RLast= 4.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00134 0.00324 0.00367 0.00493 0.00542 Eigenvalues --- 0.00827 0.01009 0.01309 0.01387 0.01511 Eigenvalues --- 0.01815 0.01862 0.01888 0.02042 0.02060 Eigenvalues --- 0.02122 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02199 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02325 Eigenvalues --- 0.02474 0.02490 0.02517 0.02826 0.03987 Eigenvalues --- 0.04721 0.04931 0.05082 0.05503 0.05648 Eigenvalues --- 0.05689 0.05701 0.05906 0.06568 0.06604 Eigenvalues --- 0.07503 0.07959 0.08327 0.09224 0.12412 Eigenvalues --- 0.14657 0.14986 0.15869 0.15933 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16011 Eigenvalues --- 0.16031 0.16086 0.16175 0.16561 0.16909 Eigenvalues --- 0.17354 0.19442 0.20343 0.21864 0.22276 Eigenvalues --- 0.22654 0.22838 0.23418 0.23861 0.24075 Eigenvalues --- 0.24545 0.24656 0.24807 0.24996 0.25017 Eigenvalues --- 0.25156 0.25463 0.25871 0.26235 0.27427 Eigenvalues --- 0.27894 0.28905 0.29589 0.31578 0.31890 Eigenvalues --- 0.32855 0.33157 0.34234 0.34440 0.34470 Eigenvalues --- 0.34532 0.34638 0.34735 0.34912 0.35320 Eigenvalues --- 0.35351 0.35390 0.35423 0.35471 0.35529 Eigenvalues --- 0.35565 0.35899 0.35991 0.36048 0.36241 Eigenvalues --- 0.37043 0.41165 0.41728 0.42398 0.42754 Eigenvalues --- 0.42893 0.44725 0.45291 0.45406 0.45928 Eigenvalues --- 0.46480 0.46735 0.47039 0.47440 0.47628 Eigenvalues --- 0.48211 0.49460 0.49668 0.50253 0.52209 Eigenvalues --- 0.52804 0.53825 0.55032 0.56254 0.60622 Eigenvalues --- 0.64591 0.65404 1.26511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.36448393D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34067210D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 -0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94198 R17 2.92831 -0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 -0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 -0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 -0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17762 A39 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 -0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 -0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 0.00001 0.00001 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 -0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08918 0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92454 D67 -0.14732 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 0.00000 0.00000 0.00000 0.00000 3.01168 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12959 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 0.00000 0.00000 -0.00001 -0.00001 -3.12476 D87 3.12872 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95821 -0.00000 0.00000 -0.00006 -0.00006 -2.95827 D90 0.18624 -0.00000 0.00000 -0.00006 -0.00006 0.18618 D91 0.20055 -0.00000 0.00000 -0.00006 -0.00006 0.20048 D92 -2.93819 -0.00000 0.00000 -0.00006 -0.00006 -2.93825 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13129 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.128746D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748106 -1.666351 2.622477 2 9 0 -3.555398 -0.966418 1.769291 3 9 0 -6.962338 -0.892098 -1.447336 4 8 0 -0.771058 0.250112 -1.225934 5 7 0 -2.107289 1.983591 0.748237 6 7 0 1.548477 -1.080829 0.259652 7 7 0 -1.831403 2.689223 -0.369652 8 7 0 -3.692638 3.487772 0.625299 9 7 0 8.589020 0.983216 -1.724639 10 6 0 -1.492579 -0.226753 -0.115883 11 6 0 -0.878226 -1.597557 0.293004 12 6 0 -1.353532 0.788747 1.046299 13 6 0 -2.971504 -0.419540 -0.464818 14 6 0 -0.803505 -2.546897 -0.904059 15 6 0 0.481441 -1.427272 0.908633 16 6 0 -3.932299 -0.775423 0.481622 17 6 0 -3.422677 -0.232968 -1.772411 18 6 0 2.645159 -0.978011 1.082924 19 6 0 -5.275447 -0.939931 0.183822 20 6 0 -4.760321 -0.388417 -2.123522 21 6 0 -3.225107 2.461874 1.316293 22 6 0 2.398282 -1.257588 2.404484 23 6 0 -5.667545 -0.739272 -1.133408 24 6 0 3.930254 -0.573914 0.500098 25 6 0 -2.810317 3.580033 -0.396342 26 6 0 5.129158 -0.655805 1.223968 27 6 0 3.962959 -0.088790 -0.816037 28 6 0 6.328582 -0.255171 0.657072 29 6 0 5.157645 0.313067 -1.393446 30 6 0 6.348407 0.233653 -0.657675 31 6 0 7.583537 0.646725 -1.246552 32 1 0 -1.543337 -2.020642 1.053511 33 1 0 -0.298604 1.051316 1.156150 34 1 0 -1.723738 0.385119 1.987500 35 1 0 -0.125566 -2.143512 -1.657505 36 1 0 -1.792200 -2.676832 -1.352174 37 1 0 -0.433342 -3.525586 -0.587643 38 1 0 -0.968634 1.203511 -1.299694 39 1 0 -2.689896 0.035185 -2.525501 40 1 0 -5.988764 -1.212170 0.953022 41 1 0 -5.102124 -0.241705 -3.142310 42 1 0 -3.647405 2.040610 2.217596 43 1 0 3.080201 -1.234554 3.243034 44 1 0 -2.879196 4.322349 -1.179228 45 1 0 5.130917 -1.048300 2.236146 46 1 0 3.033778 -0.031132 -1.373161 47 1 0 7.253799 -0.322542 1.220397 48 1 0 5.177861 0.690700 -2.410823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442745 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559710 4.266599 6.299652 0.000000 5 N 4.998814 3.441239 6.054885 2.947510 0.000000 6 N 2.562493 5.323687 8.682361 3.059185 4.795207 7 N 5.880283 4.572849 6.349312 2.794068 1.350446 8 N 7.090410 4.600801 5.845513 4.737630 2.188837 9 N 9.348666 12.786536 15.666475 9.401979 11.023924 10 C 3.819912 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813457 12 C 3.595654 2.907152 6.364130 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827262 14 C 3.952128 4.149413 6.400370 2.815656 4.995524 15 C 1.750865 4.153214 7.826036 2.989774 4.285002 16 C 5.223332 1.355221 3.593832 3.736430 3.318721 17 C 6.226159 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238441 9.935472 4.302284 5.609712 19 C 6.538954 2.339440 2.347033 4.867560 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876630 3.473828 5.731812 4.168593 1.341998 22 C 1.713969 5.994544 10.128737 5.049536 5.792113 23 C 7.491777 3.597001 1.341043 4.996301 4.861070 24 C 3.977937 7.602625 11.069883 5.075484 6.561580 25 C 7.021410 5.090710 6.192239 3.991889 2.086369 26 C 4.708572 8.707202 12.385313 6.452538 7.717441 27 C 4.964611 7.998740 10.972965 4.763799 6.602243 28 C 6.082430 9.971758 13.471554 7.362466 8.728361 29 C 6.284089 9.357196 12.179873 5.931403 7.756076 30 C 6.762602 10.267215 13.381585 7.142127 8.748581 31 C 8.187968 11.652185 14.628423 8.364029 9.983912 32 H 2.799622 2.381621 6.073996 3.308868 4.055258 33 H 3.260588 3.879935 7.413525 2.557238 2.075300 34 H 3.274407 2.286754 6.393145 3.354398 2.058640 35 H 4.394228 4.989211 6.953535 2.516416 5.171828 36 H 4.824114 3.972143 5.470344 3.102526 5.121577 37 H 3.893256 4.674581 7.092398 3.844133 5.910813 38 H 5.154293 4.562741 6.351209 0.976446 2.469632 39 H 6.420028 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578364 2.609983 5.840426 5.031966 41 H 8.335921 5.200134 2.599296 4.761566 5.390486 42 H 5.764201 3.041654 5.746415 4.830855 2.129372 43 H 2.451572 6.802572 11.089159 6.083429 6.594734 44 H 7.967109 6.092789 6.628303 4.585798 3.127419 45 H 4.443003 8.699238 12.642756 6.964567 7.987357 46 H 4.885014 7.359824 10.033399 3.818056 5.915235 47 H 6.789381 10.842260 14.475487 8.408971 9.652520 48 H 7.107217 9.822892 12.280798 6.081753 8.045162 6 7 8 9 10 6 N 0.000000 7 N 5.102245 0.000000 8 N 6.962406 2.256502 0.000000 9 N 7.600457 10.645735 12.752809 0.000000 10 C 3.180958 2.946543 4.380332 10.280601 0.000000 11 C 2.481331 4.441188 5.821676 10.017985 1.556831 12 C 3.540591 2.417662 3.596303 10.323288 1.549594 13 C 4.625190 3.312597 4.120131 11.713266 1.531712 14 C 3.005894 5.362754 6.863182 10.067501 2.545411 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493764 4.140315 4.272343 12.835257 2.571047 17 C 5.436959 3.610968 4.434614 12.073205 2.543502 18 C 1.375158 5.966422 7.766615 6.859906 4.372917 19 C 6.825800 5.033740 4.722790 14.126719 3.861158 20 C 6.779372 4.596357 4.870401 13.425550 3.838605 21 C 6.037742 2.199207 1.322318 12.288503 3.504496 22 C 2.313810 6.415870 7.923588 7.771492 4.749071 23 C 7.357190 5.201336 4.986102 14.372410 4.327629 24 C 2.446966 6.678415 8.638371 5.392421 5.468736 25 C 6.415064 1.323831 1.353053 11.766593 4.038157 26 C 3.732536 7.885318 9.764820 4.832320 6.769541 27 C 2.823291 6.441370 8.571896 4.834790 5.502012 28 C 4.867140 8.735501 10.697452 3.509378 7.859314 29 C 4.207348 7.452588 9.616735 3.511855 6.793309 30 C 5.060503 8.545296 10.632869 2.592412 7.873155 31 C 6.455621 9.673771 11.778263 1.163095 9.187886 32 H 3.327577 4.928611 5.928363 10.927302 2.141985 33 H 2.959976 2.712984 4.211601 9.343096 2.162661 34 H 3.980182 3.297977 3.919007 10.976825 2.202735 35 H 2.758117 5.284296 7.046032 9.258777 2.814123 36 H 4.037986 5.455405 6.747178 11.013828 2.760630 37 H 3.259195 6.373849 7.828245 10.150127 3.496690 38 H 3.739735 1.953635 4.042727 9.569633 1.929140 39 H 5.192915 3.525424 4.780522 11.346986 2.703412 40 H 7.570206 5.852691 5.241094 14.983370 4.725388 41 H 7.517178 5.193803 5.485484 13.818743 4.710446 42 H 6.369781 3.226828 2.152147 12.899202 3.902478 43 H 3.357138 7.250612 8.661654 7.742310 5.762665 44 H 7.132251 2.102471 2.148144 11.956892 4.873165 45 H 4.091634 8.320647 10.051165 5.636786 7.076559 46 H 2.444189 5.663687 7.849917 5.658017 4.701800 47 H 5.835128 9.702570 11.605908 3.487271 8.848386 48 H 4.841713 7.569033 9.784038 3.491765 7.113595 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529638 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850288 2.488072 0.000000 16 C 3.168413 3.068473 1.394822 3.853256 4.482002 17 C 3.549969 3.642854 1.395767 3.601162 4.884311 18 C 3.663612 4.371763 5.852717 4.278176 2.216729 19 C 4.447466 4.371912 2.449428 4.874843 5.822767 20 C 4.729935 4.799967 2.439699 4.669317 6.144042 21 C 4.799370 2.524884 3.396942 5.990151 5.387963 22 C 3.912726 4.484224 6.145716 4.781236 2.437343 23 C 5.070393 5.069188 2.796047 5.194130 6.515620 24 C 4.920591 5.483939 6.970593 5.317217 3.576232 25 C 5.569167 3.463338 4.003406 6.467175 6.132841 26 C 6.151605 6.644063 8.278197 6.580366 4.721850 27 C 5.190705 5.701179 6.951225 5.363695 4.109378 28 C 7.339797 7.762483 9.368951 7.652176 5.968765 29 C 6.551819 6.969509 8.214751 6.629797 5.495019 30 C 7.515407 7.907688 9.344763 7.677371 6.295498 31 C 8.888670 9.227597 10.637524 8.981036 7.706235 32 H 1.095328 2.815802 2.628405 2.157864 2.114900 33 H 2.845612 1.092650 3.454757 4.176904 2.610198 34 H 2.741753 1.088957 2.866751 4.219557 3.051480 35 H 2.160799 4.173320 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704251 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709760 3.774833 3.728331 39 H 3.727193 3.887348 2.128965 3.585344 4.897901 40 H 5.167374 5.049529 3.426718 5.667200 6.473932 41 H 5.610797 5.714736 3.426387 5.366731 6.999422 42 H 4.960713 2.863730 3.701963 6.235200 5.548600 43 H 4.950110 5.345782 7.143917 5.831278 3.498589 44 H 6.420019 4.446006 4.796292 7.181279 6.979341 45 H 6.339344 6.843871 8.563865 6.879248 4.850108 46 H 4.531398 5.076857 6.085997 4.612361 3.697326 47 H 8.283450 8.680520 10.363695 8.624454 6.868949 48 H 7.015910 7.390562 8.451729 6.966284 6.128700 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417146 4.103815 6.807884 4.130213 4.723703 22 C 6.633712 7.237394 1.373183 7.994896 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865156 7.703645 1.467805 9.218402 9.079862 25 C 4.582539 4.099699 7.261282 5.181075 4.747027 26 C 9.092600 9.071437 2.508777 10.460327 10.444088 27 C 8.030596 7.448695 2.476563 9.331254 8.825809 28 C 10.275559 10.049375 3.777757 11.633845 11.432988 29 C 9.344933 8.606027 3.756578 10.625780 9.969511 30 C 10.392745 9.845531 4.267536 11.713215 11.222278 31 C 11.731307 11.053829 5.696824 13.035218 12.418189 32 H 2.754045 3.835822 4.316415 3.981576 4.806942 33 H 4.122584 4.470535 3.576209 5.447885 5.721538 34 H 2.914149 4.171972 4.665152 4.198053 5.169110 35 H 4.575887 3.812391 4.067587 5.600033 4.977799 36 H 3.399733 2.967748 5.339087 4.184390 3.826430 37 H 4.577053 4.602296 4.331062 5.543171 5.560890 38 H 3.984040 2.882579 4.847207 5.034263 4.194021 39 H 3.353124 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320364 4.597805 7.070779 3.958584 5.097456 43 H 7.550586 8.273167 2.218367 8.902945 9.538850 44 H 5.463949 4.625814 7.983085 5.940667 5.159617 45 H 9.235513 9.481418 2.741141 10.607366 10.829531 46 H 7.247097 6.471936 2.660819 8.502549 7.838283 47 H 11.219610 11.088375 4.657048 12.587202 12.470974 48 H 9.670097 8.673523 4.626602 10.893246 10.000725 21 22 23 24 25 21 C 0.000000 22 C 6.829426 0.000000 23 C 4.713159 8.822862 0.000000 24 C 7.815458 2.537920 9.737219 0.000000 25 C 2.086972 7.640465 5.231005 7.968324 0.000000 26 C 8.917521 3.035365 11.051379 1.402877 9.143467 27 C 7.919659 3.766438 9.657663 1.403077 7.714510 28 C 9.954390 4.416508 12.138666 2.424502 9.966842 29 C 9.068108 4.950284 10.879328 2.424610 8.669239 30 C 10.025652 5.215756 12.064660 2.800012 9.754424 31 C 11.255653 6.621430 13.323849 4.229328 10.833252 32 H 4.794825 4.236005 4.840828 5.688540 5.922404 33 H 3.252651 3.763319 6.105228 4.577666 3.887588 34 H 2.649063 4.456839 5.153439 5.924504 4.131686 35 H 6.297635 4.863582 5.741088 4.854747 6.446502 36 H 5.964917 5.804039 4.338236 6.371786 6.410814 37 H 6.875216 4.702630 5.954685 5.379268 7.495093 38 H 3.676756 5.577999 5.087418 5.513402 3.139378 39 H 4.575440 7.201775 3.376996 7.304220 4.136879 40 H 4.611764 8.511836 2.163332 9.949846 5.906651 41 H 5.541811 9.383764 2.145451 9.744812 5.234348 42 H 1.080808 6.889367 4.799785 8.197955 3.146937 43 H 7.558625 1.081069 9.793958 2.946648 8.433475 44 H 3.131877 8.475286 5.779014 8.553487 1.081059 45 H 9.109918 2.745803 11.316191 2.163446 9.561102 46 H 7.254094 4.022269 8.733382 2.146480 6.938886 47 H 10.842953 5.084527 13.140593 3.409980 10.914685 48 H 9.361534 5.891440 11.013603 3.410166 8.730256 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812783 6.127524 8.077199 7.505795 8.383891 33 H 5.690296 4.832213 6.773151 6.067628 6.938393 34 H 6.973427 6.357903 8.186566 7.667426 8.495848 35 H 6.174811 4.652526 7.111901 5.832395 6.968710 36 H 7.656778 6.333029 8.709110 7.565815 8.673105 37 H 6.516056 5.584908 7.613707 6.829620 7.754283 38 H 6.856311 5.120994 7.694547 6.191364 7.408908 39 H 8.699056 6.870088 9.567968 7.933641 9.231419 40 H 11.135131 10.169973 12.358011 11.492376 12.525596 41 H 11.131711 9.360057 12.045602 10.422531 11.726638 42 H 9.235043 8.464922 10.355007 9.672277 10.556919 43 H 2.934247 4.309071 4.265954 5.311107 5.296446 44 H 9.730935 8.148935 10.445519 8.983933 10.106340 45 H 1.085615 3.405967 2.134696 3.876593 3.391148 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410283 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250141 3.316145 0.000000 34 H 9.856617 2.586999 1.779317 0.000000 35 H 8.208811 3.061827 4.260696 4.715315 0.000000 36 H 9.947946 2.505961 4.735146 4.531407 1.776323 37 H 9.061605 2.488038 4.899694 4.856963 1.774671 38 H 8.570442 4.032744 2.550152 3.470676 3.470066 39 H 10.370781 4.283731 4.506146 4.628508 3.475043 40 H 13.874472 4.519464 6.127198 4.670324 6.485317 41 H 12.857262 5.782257 6.574379 6.174249 5.530610 42 H 11.835425 4.719742 3.649635 2.548350 6.702734 43 H 6.631412 5.175813 4.582206 5.222790 5.926081 44 H 11.089793 6.855887 4.776307 5.183149 7.044047 45 H 4.584500 6.847608 5.920683 7.007341 6.632544 46 H 4.601720 5.549493 4.321328 5.839629 3.811097 47 H 2.670963 8.961081 7.676614 9.037998 8.127317 48 H 2.672964 8.032900 6.545610 8.189670 6.060247 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812267 0.000000 39 H 3.088299 4.639657 2.414607 0.000000 40 H 5.007027 6.211945 6.009322 4.953640 0.000000 41 H 4.482190 6.253617 4.750749 2.505188 4.301125 42 H 6.199944 7.012995 4.499764 5.237893 4.202581 43 H 6.851014 5.680484 6.555426 8.257254 9.353651 44 H 7.085197 8.241496 3.659496 4.497562 6.696777 45 H 7.966035 6.713547 7.401173 9.220214 11.194668 46 H 5.503657 4.984894 4.189159 5.838898 9.392138 47 H 9.694890 8.521774 8.734306 10.631875 13.275104 48 H 7.812987 7.251666 6.267136 7.895850 11.816509 41 42 43 44 45 41 H 0.000000 42 H 6.004478 0.000000 43 H 10.426352 7.552410 0.000000 44 H 5.442949 4.163520 9.270922 0.000000 45 H 11.588508 9.305948 2.292150 10.230864 0.000000 46 H 8.328694 7.862815 4.770706 7.345316 4.296478 47 H 13.103762 11.198890 4.726705 11.402228 2.462741 48 H 10.348070 10.056334 6.330314 8.923109 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992597736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449113947 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2749 1487. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000268 -0.000000733 -0.000000480 2 9 0.000000184 -0.000000210 0.000000282 3 9 -0.000000325 0.000000883 0.000000757 4 8 -0.000000195 0.000000395 0.000000170 5 7 0.000000260 -0.000000048 0.000000777 6 7 -0.000000058 -0.000000284 -0.000000489 7 7 0.000000124 0.000000182 0.000001118 8 7 0.000000272 0.000000170 0.000001447 9 7 -0.000000200 -0.000000215 -0.000000942 10 6 -0.000000072 0.000000200 0.000000211 11 6 0.000000003 -0.000000187 -0.000000282 12 6 0.000000198 -0.000000135 0.000000412 13 6 -0.000000115 0.000000303 0.000000351 14 6 -0.000000360 0.000000339 -0.000000505 15 6 0.000000022 -0.000000205 -0.000000480 16 6 0.000000121 0.000000183 0.000000315 17 6 -0.000000232 0.000000708 0.000000466 18 6 0.000000107 -0.000000465 -0.000000573 19 6 -0.000000081 0.000000333 0.000000509 20 6 -0.000000289 0.000000921 0.000000564 21 6 0.000000524 -0.000000180 0.000001142 22 6 0.000000237 -0.000000845 -0.000000681 23 6 -0.000000166 0.000000716 0.000000703 24 6 0.000000017 -0.000000442 -0.000000714 25 6 0.000000320 0.000000260 0.000001299 26 6 0.000000189 -0.000000725 -0.000000893 27 6 -0.000000091 -0.000000074 -0.000000597 28 6 0.000000092 -0.000000667 -0.000001026 29 6 -0.000000164 -0.000000015 -0.000000636 30 6 -0.000000089 -0.000000334 -0.000000788 31 6 -0.000000099 -0.000000258 -0.000000927 32 1 0.000000008 -0.000000192 -0.000000297 33 1 0.000000210 -0.000000273 0.000000333 34 1 0.000000337 -0.000000393 0.000000357 35 1 -0.000000379 0.000000436 -0.000000547 36 1 -0.000000373 0.000000478 -0.000000428 37 1 -0.000000333 0.000000175 -0.000000866 38 1 -0.000000045 0.000000388 0.000000455 39 1 -0.000000366 0.000000846 0.000000420 40 1 0.000000063 0.000000186 0.000000581 41 1 -0.000000462 0.000001199 0.000000677 42 1 0.000000466 -0.000000324 0.000001091 43 1 0.000000401 -0.000001097 -0.000000763 44 1 0.000000140 0.000000541 0.000001561 45 1 0.000000259 -0.000001030 -0.000000998 46 1 -0.000000188 0.000000146 -0.000000435 47 1 0.000000152 -0.000000905 -0.000001111 48 1 -0.000000294 0.000000248 -0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001561 RMS 0.000000542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000038 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 70 DE= 3.23D-11 DEPred=-1.13D-11 R=-2.86D+00 Trust test=-2.86D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00170 0.00310 0.00365 0.00474 0.00540 Eigenvalues --- 0.00821 0.01008 0.01291 0.01388 0.01511 Eigenvalues --- 0.01815 0.01860 0.01889 0.02041 0.02060 Eigenvalues --- 0.02122 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02327 Eigenvalues --- 0.02473 0.02488 0.02517 0.02824 0.03987 Eigenvalues --- 0.04723 0.04932 0.05083 0.05504 0.05648 Eigenvalues --- 0.05688 0.05701 0.05902 0.06560 0.06590 Eigenvalues --- 0.07502 0.07954 0.08320 0.09226 0.12401 Eigenvalues --- 0.14660 0.14962 0.15872 0.15928 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16028 0.16087 0.16181 0.16553 0.16910 Eigenvalues --- 0.17359 0.19459 0.20337 0.21853 0.22263 Eigenvalues --- 0.22648 0.22815 0.23412 0.23860 0.24066 Eigenvalues --- 0.24546 0.24658 0.24806 0.24997 0.25014 Eigenvalues --- 0.25153 0.25461 0.25869 0.26233 0.27445 Eigenvalues --- 0.27900 0.28896 0.29587 0.31546 0.31897 Eigenvalues --- 0.32865 0.33137 0.34233 0.34439 0.34469 Eigenvalues --- 0.34532 0.34642 0.34733 0.34910 0.35322 Eigenvalues --- 0.35351 0.35391 0.35424 0.35471 0.35529 Eigenvalues --- 0.35566 0.35900 0.35990 0.36048 0.36237 Eigenvalues --- 0.37041 0.41138 0.41716 0.42400 0.42719 Eigenvalues --- 0.42889 0.44716 0.45276 0.45388 0.45912 Eigenvalues --- 0.46478 0.46706 0.47040 0.47438 0.47627 Eigenvalues --- 0.48215 0.49457 0.49665 0.50230 0.52219 Eigenvalues --- 0.52804 0.53824 0.55025 0.56247 0.60592 Eigenvalues --- 0.64563 0.65400 1.26540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-3.14891832D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70222404D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94198 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86159 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17762 -0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 -0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00001 -0.00001 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00001 -0.00001 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92454 -0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01168 -0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12959 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00001 0.00001 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95827 0.00000 0.00000 0.00007 0.00007 -2.95819 D90 0.18618 0.00000 0.00000 0.00007 0.00007 0.18626 D91 0.20048 0.00000 0.00000 0.00008 0.00008 0.20056 D92 -2.93825 0.00000 0.00000 0.00008 0.00008 -2.93817 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13129 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00001 -0.00001 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.224615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666338 2.622487 2 9 0 -3.555397 -0.966403 1.769299 3 9 0 -6.962338 -0.892113 -1.447328 4 8 0 -0.771059 0.250101 -1.225938 5 7 0 -2.107287 1.983598 0.748219 6 7 0 1.548476 -1.080828 0.259657 7 7 0 -1.831399 2.689221 -0.369675 8 7 0 -3.692637 3.487776 0.625263 9 7 0 8.589018 0.983232 -1.724629 10 6 0 -1.492579 -0.226754 -0.115883 11 6 0 -0.878226 -1.597556 0.293015 12 6 0 -1.353532 0.788755 1.046291 13 6 0 -2.971504 -0.419545 -0.464815 14 6 0 -0.803506 -2.546904 -0.904042 15 6 0 0.481441 -1.427267 0.908642 16 6 0 -3.932298 -0.775420 0.481628 17 6 0 -3.422678 -0.232985 -1.772409 18 6 0 2.645160 -0.978010 1.082927 19 6 0 -5.275447 -0.939931 0.183831 20 6 0 -4.760322 -0.388437 -2.123519 21 6 0 -3.225108 2.461883 1.316267 22 6 0 2.398285 -1.257581 2.404489 23 6 0 -5.667545 -0.739284 -1.133401 24 6 0 3.930255 -0.573914 0.500099 25 6 0 -2.810314 3.580029 -0.396376 26 6 0 5.129170 -0.655886 1.223941 27 6 0 3.962946 -0.088708 -0.816005 28 6 0 6.328594 -0.255249 0.657047 29 6 0 5.157632 0.313153 -1.393412 30 6 0 6.348406 0.233661 -0.657669 31 6 0 7.583535 0.646737 -1.246544 32 1 0 -1.543337 -2.020635 1.053525 33 1 0 -0.298604 1.051325 1.156139 34 1 0 -1.723738 0.385136 1.987496 35 1 0 -0.125568 -2.143524 -1.657492 36 1 0 -1.792201 -2.676843 -1.352154 37 1 0 -0.433342 -3.525590 -0.587620 38 1 0 -0.968633 1.203501 -1.299705 39 1 0 -2.689897 0.035162 -2.525502 40 1 0 -5.988763 -1.212163 0.953034 41 1 0 -5.102126 -0.241734 -3.142308 42 1 0 -3.647408 2.040627 2.217573 43 1 0 3.080206 -1.234537 3.243037 44 1 0 -2.879191 4.322339 -1.179268 45 1 0 5.130938 -1.048453 2.236091 46 1 0 3.033756 -0.030992 -1.373108 47 1 0 7.253820 -0.322683 1.220348 48 1 0 5.177838 0.690851 -2.410765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559713 4.266599 6.299651 0.000000 5 N 4.998820 3.441240 6.054887 2.947509 0.000000 6 N 2.562494 5.323686 8.682360 3.059185 4.795206 7 N 5.880288 4.572851 6.349317 2.794067 1.350446 8 N 7.090417 4.600800 5.845512 4.737626 2.188837 9 N 9.348663 12.786533 15.666477 9.401979 11.023912 10 C 3.819915 2.890711 5.668661 1.407198 2.451569 11 C 2.841854 3.121701 6.367328 2.394272 3.813458 12 C 3.595660 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952127 4.149414 6.400368 2.815654 4.995524 15 C 1.750866 4.153214 7.826036 2.989774 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318722 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238441 9.935471 4.302286 5.609715 19 C 6.538955 2.339440 2.347033 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138550 4.572966 21 C 5.876637 3.473827 5.731810 4.168590 1.341998 22 C 1.713969 5.994547 10.128738 5.049539 5.792120 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602625 11.069883 5.075486 6.561581 25 C 7.021415 5.090711 6.192243 3.991886 2.086369 26 C 4.708572 8.707212 12.385316 6.452551 7.717480 27 C 4.964607 7.998727 10.972961 4.763784 6.602195 28 C 6.082429 9.971766 13.471558 7.362478 8.728392 29 C 6.284085 9.357183 12.179871 5.931391 7.756031 30 C 6.762600 10.267212 13.381586 7.142127 8.748574 31 C 8.187965 11.652182 14.628425 8.364029 9.983902 32 H 2.799623 2.381623 6.073994 3.308868 4.055260 33 H 3.260594 3.879935 7.413525 2.557238 2.075299 34 H 3.274413 2.286754 6.393146 3.354398 2.058640 35 H 4.394227 4.989212 6.953533 2.516414 5.171826 36 H 4.824113 3.972145 5.470341 3.102525 5.121577 37 H 3.893254 4.674584 7.092397 3.844132 5.910813 38 H 5.154296 4.562742 6.351212 0.976446 2.469631 39 H 6.420029 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390487 42 H 5.764209 3.041651 5.746409 4.830852 2.129372 43 H 2.451574 6.802576 11.089160 6.083431 6.594740 44 H 7.967114 6.092790 6.628307 4.585796 3.127419 45 H 4.443003 8.699256 12.642759 6.964586 7.987427 46 H 4.885010 7.359800 10.033391 3.818022 5.915143 47 H 6.789381 10.842274 14.475493 8.408988 9.652573 48 H 7.107213 9.822873 12.280793 6.081731 8.045087 6 7 8 9 10 6 N 0.000000 7 N 5.102243 0.000000 8 N 6.962405 2.256502 0.000000 9 N 7.600458 10.645721 12.752795 0.000000 10 C 3.180958 2.946544 4.380330 10.280599 0.000000 11 C 2.481331 4.441188 5.821675 10.017987 1.556832 12 C 3.540591 2.417661 3.596302 10.323280 1.549594 13 C 4.625190 3.312599 4.120128 11.713265 1.531712 14 C 3.005894 5.362753 6.863178 10.067509 2.545410 15 C 1.296058 4.891707 6.454524 8.858749 2.527377 16 C 5.493763 4.140318 4.272342 12.835255 2.571047 17 C 5.436958 3.610972 4.434610 12.073206 2.543502 18 C 1.375158 5.966424 7.766619 6.859905 4.372918 19 C 6.825799 5.033744 4.722789 14.126718 3.861158 20 C 6.779371 4.596361 4.870398 13.425552 3.838605 21 C 6.037742 2.199207 1.322319 12.288491 3.504494 22 C 2.313810 6.415875 7.923597 7.771488 4.749074 23 C 7.357189 5.201340 4.986100 14.372411 4.327629 24 C 2.446966 6.678413 8.638372 5.392420 5.468736 25 C 6.415062 1.323831 1.353053 11.766579 4.038156 26 C 3.732531 7.885358 9.764867 4.832320 6.769552 27 C 2.823299 6.441314 8.571841 4.834790 5.501998 28 C 4.867137 8.735533 10.697491 3.509378 7.859324 29 C 4.207354 7.452535 9.616680 3.511854 6.793297 30 C 5.060503 8.545286 10.632861 2.592412 7.873154 31 C 6.455622 9.673759 11.778252 1.163095 9.187885 32 H 3.327578 4.928613 5.928364 10.927304 2.141985 33 H 2.959977 2.712982 4.211602 9.343087 2.162661 34 H 3.980183 3.297977 3.919007 10.976817 2.202735 35 H 2.758117 5.284293 7.046026 9.258786 2.814122 36 H 4.037986 5.455405 6.747174 11.013837 2.760630 37 H 3.259194 6.373848 7.828243 10.150135 3.496690 38 H 3.739734 1.953634 4.042724 9.569628 1.929141 39 H 5.192914 3.525427 4.780518 11.346989 2.703412 40 H 7.570205 5.852695 5.241093 14.983369 4.725388 41 H 7.517177 5.193808 5.485480 13.818747 4.710446 42 H 6.369783 3.226828 2.152147 12.899192 3.902476 43 H 3.357138 7.250616 8.661662 7.742300 5.762667 44 H 7.132248 2.102471 2.148144 11.956876 4.873164 45 H 4.091622 8.320718 10.051250 5.636787 7.076577 46 H 2.444204 5.663582 7.849814 5.658016 4.701771 47 H 5.835123 9.702625 11.605975 3.487270 8.848402 48 H 4.841722 7.568945 9.783946 3.491764 7.113575 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482002 17 C 3.549968 3.642854 1.395767 3.601159 4.884311 18 C 3.663611 4.371766 5.852718 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799369 2.524884 3.396939 5.990148 5.387963 22 C 3.912727 4.484231 6.145718 4.781234 2.437344 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483939 6.970593 5.317217 3.576232 25 C 5.569166 3.463338 4.003406 6.467172 6.132841 26 C 6.151599 6.644093 8.278205 6.580342 4.721846 27 C 5.190712 5.701142 6.951215 5.363725 4.109382 28 C 7.339793 7.762506 9.368959 7.652159 5.968762 29 C 6.551826 6.969476 8.214742 6.629825 5.495023 30 C 7.515408 7.907683 9.344763 7.677375 6.295498 31 C 8.888672 9.227590 10.637524 8.981042 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610200 34 H 2.741755 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173319 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774831 3.728331 39 H 3.727192 3.887348 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960712 2.863731 3.701958 6.235198 5.548602 43 H 4.950111 5.345787 7.143919 5.831277 3.498589 44 H 6.420019 4.446005 4.796293 7.181276 6.979340 45 H 6.339330 6.843925 8.563877 6.879202 4.850097 46 H 4.531412 5.076787 6.085977 4.612420 3.697334 47 H 8.283443 8.680559 10.363707 8.624425 6.868944 48 H 7.015921 7.390508 8.451715 6.966330 6.128706 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417144 4.103811 6.807889 4.130211 4.723699 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865156 7.703645 1.467805 9.218402 9.079862 25 C 4.582540 4.099699 7.261284 5.181077 4.747028 26 C 9.092608 9.071442 2.508776 10.460333 10.444092 27 C 8.030586 7.448689 2.476563 9.331246 8.825805 28 C 10.275566 10.049381 3.777756 11.633851 11.432993 29 C 9.344923 8.606023 3.756578 10.625773 9.969508 30 C 10.392744 9.845532 4.267535 11.713215 11.222279 31 C 11.731305 11.053831 5.696823 13.035218 12.418191 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576213 5.447885 5.721538 34 H 2.914149 4.171973 4.665155 4.198053 5.169110 35 H 4.575886 3.812388 4.067586 5.600032 4.977796 36 H 3.399733 2.967745 5.339085 4.184389 3.826427 37 H 4.577054 4.602294 4.331058 5.543172 5.560887 38 H 3.984041 2.882581 4.847208 5.034265 4.194024 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320359 4.597800 7.070785 3.958578 5.097451 43 H 7.550588 8.273168 2.218366 8.902948 9.538851 44 H 5.463950 4.625815 7.983087 5.940670 5.159619 45 H 9.235526 9.481425 2.741139 10.607375 10.829535 46 H 7.247078 6.471923 2.660819 8.502534 7.838274 47 H 11.219622 11.088384 4.657047 12.587212 12.470981 48 H 9.670082 8.673515 4.626602 10.893234 10.000720 21 22 23 24 25 21 C 0.000000 22 C 6.829435 0.000000 23 C 4.713157 8.822863 0.000000 24 C 7.815459 2.537918 9.737219 0.000000 25 C 2.086972 7.640472 5.231008 7.968323 0.000000 26 C 8.917565 3.035368 11.051383 1.402877 9.143512 27 C 7.919610 3.766431 9.657657 1.403077 7.714452 28 C 9.954425 4.416508 12.138671 2.424502 9.966879 29 C 9.068061 4.950278 10.879324 2.424609 8.669182 30 C 10.025645 5.215751 12.064660 2.800011 9.754415 31 C 11.255644 6.621426 13.323850 4.229327 10.833239 32 H 4.794826 4.236005 4.840827 5.688540 5.922405 33 H 3.252652 3.763327 6.105228 4.577667 3.887587 34 H 2.649064 4.456846 5.153439 5.924504 4.131686 35 H 6.297631 4.863581 5.741086 4.854747 6.446498 36 H 5.964914 5.804038 4.338234 6.371786 6.410812 37 H 6.875215 4.702626 5.954684 5.379266 7.495091 38 H 3.676753 5.578003 5.087420 5.513402 3.139376 39 H 4.575437 7.201777 3.376996 7.304221 4.136879 40 H 4.611762 8.511837 2.163332 9.949846 5.906654 41 H 5.541808 9.383766 2.145451 9.744812 5.234350 42 H 1.080808 6.889377 4.799779 8.197958 3.146937 43 H 7.558634 1.081069 9.793959 2.946644 8.433481 44 H 3.131877 8.475292 5.779018 8.553486 1.081059 45 H 9.109996 2.745812 11.316196 2.163445 9.561182 46 H 7.254002 4.022261 8.733372 2.146481 6.938777 47 H 10.843013 5.084530 13.140600 3.409980 10.914749 48 H 9.361454 5.891432 11.013596 3.410165 8.730160 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127531 8.077195 7.505801 8.383892 33 H 5.690333 4.832167 6.773180 6.067587 6.938387 34 H 6.973456 6.357870 8.186588 7.667396 8.495843 35 H 6.174787 4.652560 7.111883 5.832427 6.968716 36 H 7.656756 6.333057 8.709094 7.565841 8.673110 37 H 6.516018 5.584950 7.613679 6.829659 7.754288 38 H 6.856334 5.120961 7.694566 6.191335 7.408905 39 H 8.699062 6.870083 9.567974 7.933638 9.231420 40 H 11.135137 10.169964 12.358017 11.492368 12.525595 41 H 11.131714 9.360054 12.045606 10.422531 11.726641 42 H 9.235086 8.464877 10.355042 9.672234 10.556914 43 H 2.934253 4.309058 4.265955 5.311093 5.296437 44 H 9.730981 8.148874 10.445557 8.983872 10.106330 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250132 3.316147 0.000000 34 H 9.856610 2.587002 1.779317 0.000000 35 H 8.208819 3.061827 4.260695 4.715315 0.000000 36 H 9.947953 2.505960 4.735146 4.531409 1.776324 37 H 9.061612 2.488038 4.899694 4.856966 1.774671 38 H 8.570437 4.032745 2.550151 3.470676 3.470064 39 H 10.370784 4.283729 4.506146 4.628509 3.475039 40 H 13.874471 4.519463 6.127197 4.670323 6.485317 41 H 12.857266 5.782256 6.574380 6.174249 5.530606 42 H 11.835418 4.719743 3.649637 2.548351 6.702730 43 H 6.631403 5.175815 4.582212 5.222796 5.926080 44 H 11.089780 6.855888 4.776306 5.183149 7.044041 45 H 4.584501 6.847594 5.920750 7.007393 6.632498 46 H 4.601719 5.549505 4.321241 5.839569 3.811167 47 H 2.670963 8.961074 7.676661 9.038034 8.127287 48 H 2.672963 8.032911 6.545545 8.189622 6.060299 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088296 4.639653 2.414610 0.000000 40 H 5.007026 6.211945 6.009324 4.953640 0.000000 41 H 4.482187 6.253613 4.750752 2.505188 4.301126 42 H 6.199941 7.012995 4.499762 5.237888 4.202576 43 H 6.851013 5.680482 6.555428 8.257255 9.353653 44 H 7.085195 8.241494 3.659493 4.497562 6.696780 45 H 7.965991 6.713476 7.401211 9.220219 11.194677 46 H 5.503711 4.984975 4.189091 5.838886 9.392122 47 H 9.694862 8.521726 8.734337 10.631884 13.275114 48 H 7.813032 7.251729 6.267087 7.895844 11.816497 41 42 43 44 45 41 H 0.000000 42 H 6.004473 0.000000 43 H 10.426353 7.552421 0.000000 44 H 5.442952 4.163520 9.270926 0.000000 45 H 11.588510 9.306026 2.292175 10.230946 0.000000 46 H 8.328688 7.862731 4.770689 7.345203 4.296477 47 H 13.103767 11.198950 4.726712 11.402294 2.462744 48 H 10.348069 10.056261 6.330297 8.923005 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993764345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450280209 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2490. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2490. Iteration 1 A^-1*A deviation from orthogonality is 4.20D-15 for 1459 484. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000247 -0.000000820 -0.000000503 2 9 0.000000199 -0.000000208 0.000000257 3 9 -0.000000264 0.000000900 0.000000783 4 8 -0.000000130 0.000000327 0.000000273 5 7 0.000000019 -0.000000070 0.000001024 6 7 -0.000000300 -0.000000210 -0.000000414 7 7 0.000000295 0.000000255 0.000000802 8 7 0.000000476 -0.000000123 0.000001632 9 7 -0.000000288 -0.000000257 -0.000000906 10 6 -0.000000050 0.000000094 0.000000085 11 6 -0.000000113 0.000000075 -0.000000211 12 6 0.000000295 -0.000000305 0.000000393 13 6 -0.000000128 0.000000356 0.000000351 14 6 -0.000000270 0.000000278 -0.000000572 15 6 0.000000293 -0.000000241 -0.000000630 16 6 0.000000063 0.000000183 0.000000317 17 6 -0.000000221 0.000000704 0.000000529 18 6 -0.000000005 -0.000000531 -0.000000817 19 6 0.000000009 0.000000333 0.000000576 20 6 -0.000000284 0.000000915 0.000000572 21 6 0.000000294 0.000000042 0.000001101 22 6 0.000000272 -0.000000825 -0.000000496 23 6 -0.000000277 0.000000698 0.000000635 24 6 0.000000205 -0.000000449 -0.000000593 25 6 0.000000135 0.000000397 0.000001359 26 6 0.000000085 -0.000000712 -0.000000888 27 6 -0.000000227 -0.000000140 -0.000000582 28 6 -0.000000004 -0.000000723 -0.000000749 29 6 -0.000000250 -0.000000046 -0.000000775 30 6 -0.000000133 -0.000000345 -0.000000798 31 6 0.000000300 -0.000000112 -0.000001105 32 1 0.000000026 -0.000000157 -0.000000297 33 1 0.000000304 -0.000000286 0.000000352 34 1 0.000000321 -0.000000392 0.000000346 35 1 -0.000000423 0.000000406 -0.000000497 36 1 -0.000000376 0.000000473 -0.000000431 37 1 -0.000000348 0.000000177 -0.000000853 38 1 -0.000000109 0.000000427 0.000000465 39 1 -0.000000359 0.000000868 0.000000404 40 1 0.000000046 0.000000189 0.000000545 41 1 -0.000000472 0.000001204 0.000000673 42 1 0.000000548 -0.000000300 0.000000973 43 1 0.000000403 -0.000001096 -0.000000706 44 1 0.000000193 0.000000514 0.000001549 45 1 0.000000253 -0.000000930 -0.000001011 46 1 -0.000000202 0.000000086 -0.000000445 47 1 0.000000215 -0.000000846 -0.000001102 48 1 -0.000000261 0.000000226 -0.000000615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001632 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000067 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 71 DE= -1.14D-11 DEPred=-2.22D-11 R= 5.11D-01 Trust test= 5.11D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00088 0.00360 0.00376 0.00489 0.00542 Eigenvalues --- 0.00820 0.01009 0.01365 0.01406 0.01511 Eigenvalues --- 0.01816 0.01863 0.01892 0.02042 0.02060 Eigenvalues --- 0.02122 0.02129 0.02144 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02242 0.02244 0.02254 0.02265 0.02345 Eigenvalues --- 0.02486 0.02493 0.02534 0.02824 0.03988 Eigenvalues --- 0.04739 0.04937 0.05090 0.05522 0.05652 Eigenvalues --- 0.05693 0.05701 0.05915 0.06572 0.06625 Eigenvalues --- 0.07516 0.07959 0.08334 0.09231 0.12428 Eigenvalues --- 0.14667 0.15058 0.15913 0.15936 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16008 0.16011 Eigenvalues --- 0.16039 0.16087 0.16224 0.16577 0.16921 Eigenvalues --- 0.17426 0.19465 0.20363 0.21895 0.22310 Eigenvalues --- 0.22676 0.22922 0.23462 0.23887 0.24086 Eigenvalues --- 0.24576 0.24702 0.24807 0.25000 0.25033 Eigenvalues --- 0.25179 0.25471 0.25873 0.26244 0.27487 Eigenvalues --- 0.27913 0.28958 0.29600 0.31554 0.31961 Eigenvalues --- 0.32886 0.33192 0.34238 0.34440 0.34469 Eigenvalues --- 0.34534 0.34642 0.34736 0.34916 0.35323 Eigenvalues --- 0.35351 0.35396 0.35432 0.35475 0.35531 Eigenvalues --- 0.35566 0.35903 0.35990 0.36044 0.36252 Eigenvalues --- 0.37045 0.41261 0.41776 0.42442 0.42813 Eigenvalues --- 0.42902 0.44718 0.45346 0.45415 0.45886 Eigenvalues --- 0.46479 0.46828 0.47048 0.47449 0.47619 Eigenvalues --- 0.48256 0.49482 0.49676 0.50256 0.52257 Eigenvalues --- 0.52818 0.53820 0.55102 0.56257 0.60645 Eigenvalues --- 0.64548 0.65769 1.26690 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-7.69230062D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40638 0.59362 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 -0.00000 0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 -0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 -0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 -0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 -0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 -0.00000 0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 -0.00000 0.00000 -0.00000 2.94199 R17 2.92831 -0.00000 -0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 0.00000 2.83880 R21 2.06987 -0.00000 -0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 -0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 -0.00000 0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 -0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 -0.00000 0.00000 -0.00000 2.04807 R36 2.62290 0.00000 -0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 -0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 -0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 -0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 -0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 -0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 -0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 0.00000 1.56037 A2 1.86160 -0.00000 -0.00000 0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 -0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 -0.00000 0.00000 0.00000 2.26842 A6 1.95712 -0.00000 0.00000 -0.00000 0.00000 1.95712 A7 1.78977 -0.00000 -0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 -0.00000 0.00000 1.90713 A14 1.91769 0.00000 -0.00000 0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 -0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 0.00000 -0.00000 1.85755 A18 1.92501 0.00000 -0.00000 0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 -0.00000 0.00000 -0.00000 1.91059 A20 1.88478 0.00000 -0.00000 0.00000 -0.00000 1.88478 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 0.00000 0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 -0.00000 0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 -0.00000 0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 -0.00000 0.00000 -0.00000 1.92875 A32 1.92375 0.00000 -0.00000 0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 -0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 -0.00000 0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 -0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 0.00000 0.00000 -0.00000 0.00000 2.04551 A41 2.15579 0.00000 -0.00000 0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 -0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 -0.00000 0.00000 -0.00000 2.00156 A46 2.07270 0.00000 -0.00000 0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 -0.00000 0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 0.00000 2.06749 A52 2.12328 0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 -0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 -0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 0.00000 1.92203 A58 2.11033 0.00000 -0.00000 0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 -0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 0.00000 2.08622 A62 2.12766 -0.00000 -0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 0.00000 2.08067 A65 2.07634 0.00000 -0.00000 0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 -0.00000 -0.00000 0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 -0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 0.00000 2.10711 A73 2.07157 -0.00000 -0.00000 0.00000 -0.00000 2.07157 A74 2.10450 0.00000 -0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 -0.00000 0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 0.00000 2.09081 A79 2.10281 0.00000 -0.00000 0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 -0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 -0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 -0.00000 0.00000 -3.12072 D3 -0.00480 -0.00000 -0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84284 0.00000 -0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 -0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 -0.00000 0.00000 0.00000 -0.02250 D17 3.12512 0.00000 -0.00000 -0.00000 -0.00000 3.12512 D18 -2.99059 -0.00000 -0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 -0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 -0.00000 0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 -0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 -0.00000 -0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 -0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 -0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 0.00000 -0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 -0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 -0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 -0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 -0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 -0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 -0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 -0.00000 -0.00000 -0.00000 -3.04497 D49 0.08918 -0.00000 -0.00000 0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 -0.00000 0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 -0.00000 0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 -0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 -0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 -0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 -0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 -0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 -0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 -0.00000 -0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 -0.00000 0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 -0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 -0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 0.00000 0.01663 D75 0.00258 0.00000 -0.00000 0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 -0.00000 0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 -0.00000 0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 -0.00000 -0.00000 -0.00000 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D89 -2.95819 -0.00000 -0.00004 0.00000 -0.00004 -2.95824 D90 0.18626 -0.00000 -0.00004 -0.00000 -0.00004 0.18621 D91 0.20056 -0.00000 -0.00005 -0.00000 -0.00005 0.20052 D92 -2.93817 -0.00000 -0.00005 -0.00000 -0.00005 -2.93822 D93 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 -0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 -0.00000 0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00001 0.00000 -0.00001 0.02616 D103 0.00902 0.00000 -0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 -0.00001 0.00000 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 -0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 -0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 -0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.558435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666343 2.622482 2 9 0 -3.555399 -0.966413 1.769293 3 9 0 -6.962337 -0.892106 -1.447335 4 8 0 -0.771058 0.250109 -1.225934 5 7 0 -2.107290 1.983594 0.748231 6 7 0 1.548477 -1.080828 0.259654 7 7 0 -1.831404 2.689223 -0.369660 8 7 0 -3.692640 3.487774 0.625287 9 7 0 8.589021 0.983218 -1.724636 10 6 0 -1.492579 -0.226752 -0.115883 11 6 0 -0.878225 -1.597556 0.293009 12 6 0 -1.353534 0.788751 1.046296 13 6 0 -2.971504 -0.419542 -0.464817 14 6 0 -0.803505 -2.546899 -0.904052 15 6 0 0.481441 -1.427269 0.908637 16 6 0 -3.932299 -0.775422 0.481624 17 6 0 -3.422677 -0.232975 -1.772410 18 6 0 2.645160 -0.978009 1.082925 19 6 0 -5.275447 -0.939933 0.183824 20 6 0 -4.760320 -0.388426 -2.123522 21 6 0 -3.225109 2.461878 1.316285 22 6 0 2.398284 -1.257583 2.404486 23 6 0 -5.667544 -0.739278 -1.133407 24 6 0 3.930255 -0.573914 0.500098 25 6 0 -2.810318 3.580032 -0.396354 26 6 0 5.129163 -0.655838 1.223957 27 6 0 3.962955 -0.088758 -0.816025 28 6 0 6.328587 -0.255203 0.657061 29 6 0 5.157641 0.313099 -1.393434 30 6 0 6.348408 0.233654 -0.657673 31 6 0 7.583538 0.646727 -1.246550 32 1 0 -1.543336 -2.020639 1.053517 33 1 0 -0.298606 1.051321 1.156147 34 1 0 -1.723739 0.385126 1.987499 35 1 0 -0.125567 -2.143515 -1.657500 36 1 0 -1.792200 -2.676836 -1.352166 37 1 0 -0.433341 -3.525586 -0.587634 38 1 0 -0.968635 1.203508 -1.299698 39 1 0 -2.689895 0.035176 -2.525501 40 1 0 -5.988764 -1.212170 0.953025 41 1 0 -5.102123 -0.241717 -3.142310 42 1 0 -3.647408 2.040616 2.217589 43 1 0 3.080203 -1.234544 3.243036 44 1 0 -2.879197 4.322346 -1.179242 45 1 0 5.130926 -1.048361 2.236124 46 1 0 3.033770 -0.031077 -1.373140 47 1 0 7.253808 -0.322600 1.220377 48 1 0 5.177854 0.690758 -2.410801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559710 4.266599 6.299652 0.000000 5 N 4.998815 3.441239 6.054886 2.947510 0.000000 6 N 2.562493 5.323687 8.682361 3.059185 4.795208 7 N 5.880284 4.572849 6.349314 2.794068 1.350446 8 N 7.090412 4.600800 5.845514 4.737629 2.188836 9 N 9.348665 12.786537 15.666477 9.401981 11.023924 10 C 3.819913 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595655 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149413 6.400368 2.815655 4.995524 15 C 1.750866 4.153215 7.826036 2.989774 4.285002 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226159 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935472 4.302285 5.609714 19 C 6.538955 2.339440 2.347033 4.867559 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876632 3.473828 5.731813 4.168592 1.341998 22 C 1.713969 5.994546 10.128738 5.049536 5.792116 23 C 7.491777 3.597001 1.341043 4.996301 4.861070 24 C 3.977937 7.602626 11.069883 5.075485 6.561583 25 C 7.021411 5.090710 6.192241 3.991888 2.086369 26 C 4.708572 8.707207 12.385314 6.452544 7.717459 27 C 4.964609 7.998736 10.972963 4.763794 6.602228 28 C 6.082430 9.971763 13.471556 7.362471 8.728376 29 C 6.284088 9.357192 12.179873 5.931400 7.756062 30 C 6.762601 10.267215 13.381586 7.142128 8.748582 31 C 8.187967 11.652186 14.628424 8.364030 9.983912 32 H 2.799622 2.381622 6.073996 3.308868 4.055259 33 H 3.260589 3.879935 7.413525 2.557238 2.075300 34 H 3.274409 2.286754 6.393146 3.354398 2.058640 35 H 4.394228 4.989211 6.953533 2.516415 5.171827 36 H 4.824114 3.972143 5.470342 3.102526 5.121577 37 H 3.893256 4.674582 7.092397 3.844132 5.910813 38 H 5.154293 4.562742 6.351210 0.976446 2.469632 39 H 6.420028 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578363 2.609984 5.840426 5.031966 41 H 8.335921 5.200134 2.599297 4.761566 5.390487 42 H 5.764203 3.041654 5.746415 4.830854 2.129372 43 H 2.451573 6.802575 11.089160 6.083429 6.594737 44 H 7.967109 6.092789 6.628305 4.585798 3.127419 45 H 4.443003 8.699246 12.642757 6.964574 7.987387 46 H 4.885013 7.359816 10.033397 3.818044 5.915202 47 H 6.789381 10.842267 14.475490 8.408978 9.652544 48 H 7.107216 9.822886 12.280796 6.081746 8.045137 6 7 8 9 10 6 N 0.000000 7 N 5.102246 0.000000 8 N 6.962407 2.256502 0.000000 9 N 7.600458 10.645735 12.752809 0.000000 10 C 3.180958 2.946543 4.380332 10.280602 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540593 2.417661 3.596303 10.323288 1.549594 13 C 4.625190 3.312597 4.120131 11.713267 1.531712 14 C 3.005893 5.362753 6.863181 10.067504 2.545410 15 C 1.296058 4.891707 6.454524 8.858749 2.527377 16 C 5.493764 4.140315 4.272344 12.835258 2.571047 17 C 5.436958 3.610969 4.434614 12.073206 2.543502 18 C 1.375158 5.966424 7.766618 6.859906 4.372918 19 C 6.825800 5.033741 4.722791 14.126720 3.861158 20 C 6.779371 4.596358 4.870402 13.425551 3.838605 21 C 6.037744 2.199207 1.322318 12.288503 3.504496 22 C 2.313810 6.415872 7.923592 7.771491 4.749072 23 C 7.357190 5.201337 4.986103 14.372411 4.327629 24 C 2.446966 6.678417 8.638374 5.392421 5.468737 25 C 6.415065 1.323831 1.353053 11.766593 4.038156 26 C 3.732534 7.885337 9.764842 4.832320 6.769546 27 C 2.823294 6.441351 8.571878 4.834790 5.502008 28 C 4.867139 8.735517 10.697471 3.509378 7.859319 29 C 4.207350 7.452571 9.616718 3.511855 6.793306 30 C 5.060503 8.545296 10.632870 2.592412 7.873156 31 C 6.455622 9.673771 11.778264 1.163095 9.187887 32 H 3.327577 4.928612 5.928364 10.927303 2.141985 33 H 2.959979 2.712984 4.211601 9.343097 2.162661 34 H 3.980184 3.297977 3.919007 10.976825 2.202735 35 H 2.758117 5.284294 7.046030 9.258780 2.814123 36 H 4.037985 5.455405 6.747178 11.013831 2.760630 37 H 3.259193 6.373848 7.828245 10.150128 3.496690 38 H 3.739736 1.953635 4.042727 9.569633 1.929140 39 H 5.192914 3.525425 4.780522 11.346987 2.703412 40 H 7.570206 5.852692 5.241094 14.983371 4.725388 41 H 7.517177 5.193805 5.485485 13.818745 4.710446 42 H 6.369783 3.226828 2.152147 12.899202 3.902478 43 H 3.357138 7.250614 8.661657 7.742306 5.762666 44 H 7.132251 2.102471 2.148145 11.956892 4.873165 45 H 4.091629 8.320678 10.051200 5.636786 7.076567 46 H 2.444196 5.663649 7.849880 5.658017 4.701790 47 H 5.835126 9.702596 11.605938 3.487271 8.848393 48 H 4.841717 7.569003 9.784006 3.491764 7.113589 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371765 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822767 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396942 5.990150 5.387963 22 C 3.912727 4.484227 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483941 6.970593 5.317216 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132841 26 C 6.151603 6.644077 8.278201 6.580356 4.721848 27 C 5.190708 5.701167 6.951222 5.363706 4.109380 28 C 7.339795 7.762495 9.368955 7.652168 5.968764 29 C 6.551822 6.969499 8.214748 6.629807 5.495021 30 C 7.515408 7.907689 9.344764 7.677372 6.295498 31 C 8.888671 9.227598 10.637525 8.981037 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051481 35 H 2.160799 4.173320 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473932 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701962 6.235200 5.548601 43 H 4.950110 5.345784 7.143918 5.831278 3.498589 44 H 6.420019 4.446006 4.796293 7.181278 6.979341 45 H 6.339338 6.843894 8.563870 6.879229 4.850103 46 H 4.531404 5.076832 6.085990 4.612384 3.697329 47 H 8.283447 8.680538 10.363700 8.624442 6.868947 48 H 7.015915 7.390544 8.451725 6.966302 6.128703 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417146 4.103815 6.807888 4.130214 4.723703 22 C 6.633713 7.237394 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218403 9.079862 25 C 4.582539 4.099700 7.261284 5.181076 4.747028 26 C 9.092604 9.071439 2.508776 10.460330 10.444090 27 C 8.030593 7.448693 2.476563 9.331252 8.825807 28 C 10.275563 10.049377 3.777757 11.633848 11.432990 29 C 9.344930 8.606026 3.756578 10.625778 9.969510 30 C 10.392746 9.845531 4.267536 11.713216 11.222279 31 C 11.731308 11.053830 5.696824 13.035219 12.418190 32 H 2.754046 3.835822 4.316415 3.981576 4.806941 33 H 4.122584 4.470535 3.576213 5.447885 5.721538 34 H 2.914149 4.171972 4.665155 4.198053 5.169110 35 H 4.575886 3.812388 4.067586 5.600031 4.977796 36 H 3.399732 2.967746 5.339086 4.184389 3.826428 37 H 4.577053 4.602295 4.331060 5.543171 5.560888 38 H 3.984040 2.882580 4.847208 5.034263 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084566 42 H 3.320363 4.597805 7.070783 3.958584 5.097456 43 H 7.550587 8.273167 2.218366 8.902947 9.538850 44 H 5.463949 4.625815 7.983088 5.940668 5.159618 45 H 9.235519 9.481420 2.741140 10.607370 10.829533 46 H 7.247090 6.471931 2.660819 8.502544 7.838279 47 H 11.219616 11.088379 4.657048 12.587207 12.470977 48 H 9.670092 8.673520 4.626602 10.893242 10.000723 21 22 23 24 25 21 C 0.000000 22 C 6.829430 0.000000 23 C 4.713160 8.822863 0.000000 24 C 7.815461 2.537919 9.737219 0.000000 25 C 2.086972 7.640468 5.231007 7.968326 0.000000 26 C 8.917541 3.035366 11.051381 1.402877 9.143488 27 C 7.919643 3.766435 9.657661 1.403077 7.714491 28 C 9.954407 4.416508 12.138669 2.424502 9.966861 29 C 9.068093 4.950282 10.879327 2.424609 8.669221 30 C 10.025653 5.215754 12.064661 2.800012 9.754425 31 C 11.255654 6.621429 13.323850 4.229328 10.833252 32 H 4.794826 4.236005 4.840828 5.688540 5.922405 33 H 3.252651 3.763323 6.105228 4.577669 3.887588 34 H 2.649063 4.456842 5.153439 5.924506 4.131686 35 H 6.297634 4.863582 5.741086 4.854747 6.446501 36 H 5.964917 5.804039 4.338235 6.371785 6.410814 37 H 6.875216 4.702629 5.954684 5.379265 7.495093 38 H 3.676756 5.578000 5.087418 5.513403 3.139378 39 H 4.575440 7.201775 3.376996 7.304220 4.136880 40 H 4.611764 8.511837 2.163332 9.949847 5.906652 41 H 5.541812 9.383765 2.145451 9.744812 5.234350 42 H 1.080808 6.889371 4.799785 8.197958 3.146937 43 H 7.558628 1.081069 9.793959 2.946647 8.433477 44 H 3.131877 8.475288 5.779016 8.553490 1.081059 45 H 9.109951 2.745806 11.316193 2.163446 9.561136 46 H 7.254061 4.022266 8.733379 2.146481 6.938847 47 H 10.842980 5.084528 13.140596 3.409980 10.914714 48 H 9.361507 5.891437 11.013601 3.410166 8.730223 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812781 6.127527 8.077197 7.505798 8.383891 33 H 5.690313 4.832198 6.773166 6.067616 6.938394 34 H 6.973441 6.357893 8.186577 7.667417 8.495849 35 H 6.174801 4.652539 7.111893 5.832407 6.968711 36 H 7.656769 6.333040 8.709103 7.565825 8.673106 37 H 6.516039 5.584923 7.613694 6.829634 7.754283 38 H 6.856321 5.120983 7.694556 6.191354 7.408909 39 H 8.699058 6.870086 9.567970 7.933640 9.231419 40 H 11.135134 10.169970 12.358014 11.492374 12.525597 41 H 11.131712 9.360055 12.045603 10.422531 11.726639 42 H 9.235062 8.464908 10.355023 9.672263 10.556921 43 H 2.934249 4.309066 4.265955 5.311101 5.296442 44 H 9.730957 8.148914 10.445538 8.983913 10.106341 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250141 3.316146 0.000000 34 H 9.856618 2.587000 1.779317 0.000000 35 H 8.208814 3.061827 4.260696 4.715315 0.000000 36 H 9.947948 2.505960 4.735146 4.531407 1.776323 37 H 9.061606 2.488038 4.899694 4.856964 1.774671 38 H 8.570442 4.032744 2.550152 3.470676 3.470065 39 H 10.370783 4.283730 4.506146 4.628509 3.475040 40 H 13.874473 4.519463 6.127198 4.670324 6.485316 41 H 12.857264 5.782257 6.574380 6.174249 5.530607 42 H 11.835426 4.719743 3.649635 2.548350 6.702733 43 H 6.631409 5.175814 4.582208 5.222793 5.926081 44 H 11.089794 6.855888 4.776306 5.183149 7.044045 45 H 4.584501 6.847602 5.920712 7.007363 6.632525 46 H 4.601720 5.549498 4.321297 5.839608 3.811124 47 H 2.670963 8.961078 7.676636 9.038015 8.127305 48 H 2.672964 8.032905 6.545589 8.189654 6.060267 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088298 4.639655 2.414608 0.000000 40 H 5.007025 6.211944 6.009323 4.953640 0.000000 41 H 4.482188 6.253615 4.750750 2.505188 4.301126 42 H 6.199943 7.012996 4.499764 5.237893 4.202581 43 H 6.851014 5.680484 6.555426 8.257254 9.353653 44 H 7.085197 8.241496 3.659495 4.497563 6.696778 45 H 7.966017 6.713517 7.401189 9.220216 11.194672 46 H 5.503678 4.984925 4.189134 5.838893 9.392132 47 H 9.694878 8.521753 8.734320 10.631879 13.275109 48 H 7.813004 7.251689 6.267119 7.895848 11.816506 41 42 43 44 45 41 H 0.000000 42 H 6.004479 0.000000 43 H 10.426352 7.552415 0.000000 44 H 5.442951 4.163520 9.270923 0.000000 45 H 11.588508 9.305980 2.292160 10.230899 0.000000 46 H 8.328691 7.862785 4.770699 7.345275 4.296478 47 H 13.103764 11.198916 4.726708 11.402258 2.462742 48 H 10.348069 10.056309 6.330307 8.923073 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991874897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448391013 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2337 2229. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000288 -0.000000743 -0.000000547 2 9 0.000000199 -0.000000215 0.000000296 3 9 -0.000000245 0.000000896 0.000000786 4 8 -0.000000156 0.000000400 0.000000169 5 7 0.000000414 -0.000000039 0.000000634 6 7 0.000000141 -0.000000158 -0.000000515 7 7 0.000000014 0.000000191 0.000001161 8 7 0.000000234 0.000000283 0.000001364 9 7 -0.000000093 -0.000000183 -0.000000997 10 6 -0.000000013 0.000000195 0.000000201 11 6 -0.000000045 -0.000000040 -0.000000311 12 6 0.000000177 -0.000000100 0.000000428 13 6 -0.000000055 0.000000322 0.000000341 14 6 -0.000000324 0.000000279 -0.000000532 15 6 -0.000000146 -0.000000352 -0.000000328 16 6 -0.000000004 0.000000151 0.000000408 17 6 -0.000000303 0.000000718 0.000000379 18 6 0.000000234 -0.000000501 -0.000000477 19 6 -0.000000071 0.000000340 0.000000486 20 6 -0.000000338 0.000000900 0.000000613 21 6 0.000000504 -0.000000245 0.000001171 22 6 0.000000258 -0.000000801 -0.000000808 23 6 -0.000000181 0.000000717 0.000000641 24 6 -0.000000076 -0.000000439 -0.000000769 25 6 0.000000375 0.000000225 0.000001324 26 6 0.000000069 -0.000000739 -0.000000914 27 6 -0.000000048 -0.000000101 -0.000000510 28 6 0.000000132 -0.000000668 -0.000000965 29 6 -0.000000240 -0.000000043 -0.000000627 30 6 -0.000000094 -0.000000313 -0.000000860 31 6 -0.000000189 -0.000000286 -0.000000869 32 1 0.000000002 -0.000000179 -0.000000285 33 1 0.000000241 -0.000000314 0.000000332 34 1 0.000000330 -0.000000424 0.000000375 35 1 -0.000000375 0.000000445 -0.000000545 36 1 -0.000000397 0.000000478 -0.000000434 37 1 -0.000000335 0.000000167 -0.000000848 38 1 -0.000000077 0.000000375 0.000000482 39 1 -0.000000346 0.000000854 0.000000413 40 1 0.000000065 0.000000191 0.000000565 41 1 -0.000000451 0.000001198 0.000000698 42 1 0.000000429 -0.000000346 0.000001157 43 1 0.000000354 -0.000001097 -0.000000795 44 1 0.000000143 0.000000524 0.000001579 45 1 0.000000271 -0.000001012 -0.000000995 46 1 -0.000000166 0.000000142 -0.000000426 47 1 0.000000172 -0.000000902 -0.000001116 48 1 -0.000000277 0.000000247 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001579 RMS 0.000000543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000039 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 72 DE= 9.09D-13 DEPred=-3.56D-11 R=-2.56D-02 Trust test=-2.56D-02 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00155 0.00304 0.00364 0.00440 0.00545 Eigenvalues --- 0.00814 0.01009 0.01279 0.01396 0.01512 Eigenvalues --- 0.01815 0.01861 0.01895 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02344 Eigenvalues --- 0.02477 0.02489 0.02520 0.02825 0.03987 Eigenvalues --- 0.04724 0.04942 0.05087 0.05516 0.05651 Eigenvalues --- 0.05692 0.05701 0.05899 0.06560 0.06622 Eigenvalues --- 0.07509 0.07973 0.08321 0.09221 0.12408 Eigenvalues --- 0.14657 0.14979 0.15876 0.15928 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16010 Eigenvalues --- 0.16039 0.16087 0.16180 0.16545 0.16925 Eigenvalues --- 0.17444 0.19479 0.20304 0.21847 0.22251 Eigenvalues --- 0.22659 0.22800 0.23413 0.23864 0.24028 Eigenvalues --- 0.24586 0.24636 0.24808 0.24999 0.25034 Eigenvalues --- 0.25162 0.25480 0.25875 0.26258 0.27407 Eigenvalues --- 0.27893 0.28888 0.29597 0.31503 0.31888 Eigenvalues --- 0.32884 0.33105 0.34237 0.34440 0.34469 Eigenvalues --- 0.34537 0.34643 0.34730 0.34924 0.35318 Eigenvalues --- 0.35350 0.35402 0.35434 0.35478 0.35532 Eigenvalues --- 0.35567 0.35899 0.35982 0.36056 0.36230 Eigenvalues --- 0.37053 0.41291 0.41802 0.42441 0.42693 Eigenvalues --- 0.42883 0.44686 0.45305 0.45371 0.45892 Eigenvalues --- 0.46479 0.46770 0.47030 0.47446 0.47626 Eigenvalues --- 0.48238 0.49530 0.49639 0.50189 0.52406 Eigenvalues --- 0.52803 0.53824 0.55018 0.56280 0.60627 Eigenvalues --- 0.64585 0.65558 1.26810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.08015021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67290 0.32710 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 -0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 -0.00000 0.00000 2.65922 R6 1.84522 -0.00000 -0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 -0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 -0.00000 0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 -0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 -0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 -0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 -0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 -0.00000 0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 -0.00000 0.00000 2.06145 R27 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 -0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 -0.00000 0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 -0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 -0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 -0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 -0.00000 0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 -0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 -0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 -0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 -0.00000 0.00000 2.05152 R45 2.61996 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 0.00000 2.05023 R47 2.65094 0.00000 -0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 -0.00000 0.00000 0.00000 2.05094 R49 2.64938 -0.00000 -0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 -0.00000 0.00000 0.00000 2.05109 R51 2.70102 -0.00000 -0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 -0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 0.00000 1.86160 A3 2.09053 -0.00000 -0.00000 0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 -0.00000 0.00000 -0.00000 1.91170 A5 2.26842 0.00000 -0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 -0.00000 0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 -0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 -0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 -0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 -0.00000 0.00000 0.00000 1.93694 A12 1.92265 0.00000 0.00000 -0.00000 0.00000 1.92265 A13 1.90713 -0.00000 -0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 -0.00000 0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 -0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 -0.00000 0.00000 -0.00000 -0.00000 1.88478 A21 1.91841 -0.00000 -0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 -0.00000 0.00000 0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 -0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 -0.00000 0.00000 1.90753 A27 2.14436 -0.00000 -0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 0.00000 2.03434 A30 1.91917 -0.00000 -0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 -0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 -0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 -0.00000 0.00000 2.12177 A38 2.17761 0.00000 -0.00000 0.00000 0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 0.00000 -0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 -0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 -0.00000 0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 0.00000 2.07270 A47 2.20881 0.00000 -0.00000 0.00000 -0.00000 2.20881 A48 2.04918 0.00000 -0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 -0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 -0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 -0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 -0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 -0.00000 0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 0.00000 2.11033 A59 2.25076 -0.00000 -0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 -0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 -0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 -0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 -0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 -0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 -0.00000 0.00000 -0.00000 2.10797 A70 2.09853 0.00000 -0.00000 0.00000 -0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 0.00000 2.07661 A72 2.10711 0.00000 -0.00000 0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 -0.00000 0.00000 2.08983 A78 2.09081 0.00000 -0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 0.00000 2.09392 A82 2.09330 0.00000 -0.00000 0.00000 -0.00000 2.09330 A83 2.09596 0.00000 -0.00000 0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 -0.00000 0.00000 -0.00000 0.00526 D2 -3.12072 -0.00000 -0.00000 0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 0.00000 -0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84285 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 -0.00000 0.00000 -0.00000 3.00362 D9 0.01504 0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 0.00000 -0.00000 -0.00000 -0.00000 -1.01686 D11 1.05958 -0.00000 -0.00000 0.00000 -0.00000 1.05958 D12 3.12965 0.00000 -0.00000 0.00000 -0.00000 3.12965 D13 1.93617 0.00000 -0.00000 0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 -0.00000 0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 -0.00000 0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 -0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 -0.00000 0.00000 -2.99060 D19 0.15702 0.00000 0.00000 -0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 -0.00000 0.00000 3.12128 D22 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 -0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 -0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 0.00000 -0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 -0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 -0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 -0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 -0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 -0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 -0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 -0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 -0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 -0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 -0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 -0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 -0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 -0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 -0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 -0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 -0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08918 0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 0.00000 -0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 -0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 -0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 -0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 -0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 -0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 -0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 -0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 -0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00000 1.88657 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92454 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01168 -0.00000 0.00000 0.00000 0.00000 3.01168 D69 -0.00364 0.00000 0.00000 -0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 -0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 -0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 -0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 -0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 -0.00000 0.00000 0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 -0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 -0.00000 0.00000 0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 -0.00000 0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 -0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 -0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 -0.00000 0.00000 -0.00000 3.12872 D88 0.00027 0.00000 0.00000 -0.00000 0.00000 0.00028 D89 -2.95824 0.00000 0.00001 -0.00000 0.00001 -2.95822 D90 0.18621 0.00000 0.00001 -0.00000 0.00001 0.18623 D91 0.20052 0.00000 0.00001 0.00000 0.00002 0.20053 D92 -2.93822 0.00000 0.00001 0.00000 0.00002 -2.93820 D93 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 -0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 -0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 -0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 -0.00000 -0.00000 0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 -0.00000 0.00000 -3.12972 D102 0.02616 0.00000 0.00000 -0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 -0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 -0.00000 0.00000 -3.11829 D105 3.13128 -0.00000 -0.00000 0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 -0.00000 0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 -0.00000 0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 -0.00000 0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 -0.00000 0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 -0.00000 0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 -0.00000 0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 -0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 -0.00000 0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 -0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 -0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 -0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 -0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 -0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.881705D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666343 2.622483 2 9 0 -3.555398 -0.966410 1.769295 3 9 0 -6.962338 -0.892108 -1.447332 4 8 0 -0.771059 0.250106 -1.225936 5 7 0 -2.107289 1.983595 0.748226 6 7 0 1.548477 -1.080828 0.259655 7 7 0 -1.831401 2.689222 -0.369666 8 7 0 -3.692637 3.487776 0.625279 9 7 0 8.589019 0.983224 -1.724634 10 6 0 -1.492579 -0.226753 -0.115883 11 6 0 -0.878226 -1.597556 0.293011 12 6 0 -1.353533 0.788752 1.046294 13 6 0 -2.971504 -0.419543 -0.464817 14 6 0 -0.803506 -2.546901 -0.904049 15 6 0 0.481441 -1.427269 0.908639 16 6 0 -3.932299 -0.775422 0.481625 17 6 0 -3.422678 -0.232978 -1.772410 18 6 0 2.645160 -0.978010 1.082926 19 6 0 -5.275447 -0.939932 0.183826 20 6 0 -4.760321 -0.388429 -2.123521 21 6 0 -3.225107 2.461880 1.316278 22 6 0 2.398284 -1.257583 2.404487 23 6 0 -5.667545 -0.739280 -1.133404 24 6 0 3.930255 -0.573914 0.500098 25 6 0 -2.810315 3.580031 -0.396362 26 6 0 5.129165 -0.655854 1.223951 27 6 0 3.962951 -0.088741 -0.816018 28 6 0 6.328589 -0.255218 0.657057 29 6 0 5.157637 0.313118 -1.393426 30 6 0 6.348407 0.233657 -0.657672 31 6 0 7.583536 0.646732 -1.246548 32 1 0 -1.543337 -2.020638 1.053520 33 1 0 -0.298605 1.051322 1.156145 34 1 0 -1.723739 0.385129 1.987497 35 1 0 -0.125568 -2.143519 -1.657497 36 1 0 -1.792201 -2.676839 -1.352162 37 1 0 -0.433342 -3.525588 -0.587629 38 1 0 -0.968634 1.203505 -1.299700 39 1 0 -2.689896 0.035172 -2.525501 40 1 0 -5.988764 -1.212168 0.953028 41 1 0 -5.102124 -0.241723 -3.142309 42 1 0 -3.647407 2.040621 2.217583 43 1 0 3.080204 -1.234543 3.243036 44 1 0 -2.879193 4.322344 -1.179251 45 1 0 5.130930 -1.048392 2.236113 46 1 0 3.033765 -0.031048 -1.373129 47 1 0 7.253812 -0.322627 1.220367 48 1 0 5.177848 0.690790 -2.410789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559712 4.266599 6.299652 0.000000 5 N 4.998817 3.441240 6.054887 2.947509 0.000000 6 N 2.562494 5.323687 8.682361 3.059185 4.795207 7 N 5.880286 4.572851 6.349315 2.794067 1.350446 8 N 7.090414 4.600802 5.845515 4.737628 2.188837 9 N 9.348665 12.786535 15.666476 9.401980 11.023918 10 C 3.819914 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595658 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952127 4.149413 6.400368 2.815655 4.995524 15 C 1.750866 4.153214 7.826036 2.989774 4.285002 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238441 9.935472 4.302285 5.609714 19 C 6.538955 2.339440 2.347033 4.867560 4.347734 20 C 7.382439 4.115813 2.357923 4.138551 4.572965 21 C 5.876635 3.473829 5.731813 4.168591 1.341998 22 C 1.713969 5.994546 10.128738 5.049537 5.792117 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602625 11.069883 5.075485 6.561581 25 C 7.021413 5.090712 6.192243 3.991887 2.086369 26 C 4.708572 8.707209 12.385315 6.452546 7.717465 27 C 4.964608 7.998732 10.972962 4.763790 6.602215 28 C 6.082430 9.971763 13.471556 7.362473 8.728380 29 C 6.284087 9.357189 12.179872 5.931396 7.756050 30 C 6.762601 10.267214 13.381586 7.142127 8.748578 31 C 8.187967 11.652184 14.628424 8.364029 9.983907 32 H 2.799622 2.381622 6.073995 3.308868 4.055259 33 H 3.260591 3.879935 7.413525 2.557238 2.075300 34 H 3.274411 2.286754 6.393145 3.354398 2.058640 35 H 4.394228 4.989211 6.953533 2.516415 5.171827 36 H 4.824113 3.972143 5.470342 3.102526 5.121577 37 H 3.893255 4.674582 7.092397 3.844132 5.910813 38 H 5.154295 4.562742 6.351211 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390487 42 H 5.764206 3.041655 5.746414 4.830854 2.129372 43 H 2.451573 6.802575 11.089160 6.083430 6.594738 44 H 7.967111 6.092791 6.628307 4.585797 3.127419 45 H 4.443003 8.699249 12.642758 6.964578 7.987400 46 H 4.885012 7.359810 10.033394 3.818036 5.915181 47 H 6.789381 10.842269 14.475491 8.408981 9.652553 48 H 7.107215 9.822881 12.280795 6.081740 8.045118 6 7 8 9 10 6 N 0.000000 7 N 5.102244 0.000000 8 N 6.962406 2.256502 0.000000 9 N 7.600458 10.645728 12.752802 0.000000 10 C 3.180958 2.946543 4.380331 10.280601 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540592 2.417661 3.596303 10.323284 1.549594 13 C 4.625190 3.312598 4.120131 11.713266 1.531712 14 C 3.005894 5.362753 6.863181 10.067506 2.545410 15 C 1.296058 4.891707 6.454524 8.858749 2.527377 16 C 5.493764 4.140317 4.272344 12.835257 2.571047 17 C 5.436958 3.610970 4.434613 12.073206 2.543502 18 C 1.375158 5.966423 7.766618 6.859905 4.372918 19 C 6.825799 5.033743 4.722792 14.126719 3.861158 20 C 6.779371 4.596359 4.870402 13.425551 3.838605 21 C 6.037743 2.199207 1.322319 12.288497 3.504496 22 C 2.313810 6.415873 7.923593 7.771490 4.749072 23 C 7.357189 5.201339 4.986104 14.372411 4.327629 24 C 2.446966 6.678414 8.638372 5.392421 5.468737 25 C 6.415063 1.323830 1.353053 11.766585 4.038156 26 C 3.732533 7.885343 9.764849 4.832321 6.769548 27 C 2.823295 6.441337 8.571863 4.834790 5.502004 28 C 4.867138 8.735520 10.697476 3.509378 7.859320 29 C 4.207351 7.452557 9.616703 3.511855 6.793302 30 C 5.060503 8.545291 10.632865 2.592413 7.873155 31 C 6.455622 9.673765 11.778257 1.163095 9.187886 32 H 3.327577 4.928612 5.928364 10.927303 2.141985 33 H 2.959977 2.712983 4.211601 9.343093 2.162661 34 H 3.980184 3.297977 3.919007 10.976822 2.202735 35 H 2.758117 5.284294 7.046029 9.258783 2.814122 36 H 4.037986 5.455405 6.747177 11.013834 2.760630 37 H 3.259194 6.373848 7.828245 10.150131 3.496690 38 H 3.739735 1.953634 4.042725 9.569630 1.929140 39 H 5.192914 3.525425 4.780521 11.346988 2.703412 40 H 7.570205 5.852694 5.241096 14.983370 4.725388 41 H 7.517177 5.193806 5.485484 13.818745 4.710446 42 H 6.369783 3.226828 2.152147 12.899197 3.902478 43 H 3.357138 7.250614 8.661658 7.742305 5.762666 44 H 7.132249 2.102471 2.148144 11.956883 4.873165 45 H 4.091627 8.320690 10.051216 5.636787 7.076570 46 H 2.444198 5.663625 7.849856 5.658017 4.701783 47 H 5.835125 9.702604 11.605949 3.487271 8.848396 48 H 4.841718 7.568981 9.783983 3.491764 7.113584 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371765 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396942 5.990150 5.387964 22 C 3.912727 4.484228 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483940 6.970593 5.317217 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132841 26 C 6.151601 6.644082 8.278202 6.580352 4.721848 27 C 5.190709 5.701158 6.951219 5.363713 4.109381 28 C 7.339794 7.762498 9.368956 7.652166 5.968764 29 C 6.551823 6.969490 8.214746 6.629813 5.495021 30 C 7.515408 7.907686 9.344763 7.677373 6.295498 31 C 8.888672 9.227594 10.637524 8.981039 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866750 4.219558 3.051482 35 H 2.160799 4.173320 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473931 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701961 6.235200 5.548602 43 H 4.950110 5.345785 7.143918 5.831278 3.498589 44 H 6.420019 4.446006 4.796294 7.181277 6.979340 45 H 6.339336 6.843904 8.563872 6.879220 4.850101 46 H 4.531406 5.076816 6.085985 4.612396 3.697331 47 H 8.283445 8.680544 10.363702 8.624436 6.868946 48 H 7.015917 7.390531 8.451721 6.966312 6.128703 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417146 4.103814 6.807888 4.130214 4.723702 22 C 6.633713 7.237394 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218402 9.079862 25 C 4.582541 4.099700 7.261283 5.181078 4.747029 26 C 9.092605 9.071440 2.508776 10.460331 10.444090 27 C 8.030590 7.448692 2.476563 9.331250 8.825806 28 C 10.275563 10.049378 3.777757 11.633849 11.432991 29 C 9.344927 8.606024 3.756578 10.625776 9.969509 30 C 10.392745 9.845531 4.267535 11.713215 11.222279 31 C 11.731306 11.053830 5.696823 13.035219 12.418190 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576213 5.447885 5.721538 34 H 2.914149 4.171972 4.665155 4.198053 5.169109 35 H 4.575886 3.812388 4.067587 5.600031 4.977796 36 H 3.399732 2.967747 5.339086 4.184389 3.826428 37 H 4.577053 4.602295 4.331060 5.543171 5.560888 38 H 3.984041 2.882580 4.847208 5.034264 4.194023 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320363 4.597803 7.070783 3.958583 5.097455 43 H 7.550588 8.273168 2.218366 8.902947 9.538851 44 H 5.463951 4.625816 7.983087 5.940671 5.159620 45 H 9.235521 9.481422 2.741140 10.607371 10.829534 46 H 7.247085 6.471928 2.660819 8.502540 7.838277 47 H 11.219618 11.088380 4.657048 12.587208 12.470978 48 H 9.670088 8.673518 4.626602 10.893239 10.000722 21 22 23 24 25 21 C 0.000000 22 C 6.829432 0.000000 23 C 4.713160 8.822863 0.000000 24 C 7.815459 2.537919 9.737219 0.000000 25 C 2.086972 7.640469 5.231008 7.968324 0.000000 26 C 8.917548 3.035367 11.051382 1.402877 9.143494 27 C 7.919630 3.766434 9.657660 1.403077 7.714476 28 C 9.954412 4.416508 12.138669 2.424502 9.966865 29 C 9.068081 4.950280 10.879325 2.424609 8.669205 30 C 10.025649 5.215753 12.064660 2.800011 9.754419 31 C 11.255648 6.621428 13.323850 4.229328 10.833245 32 H 4.794827 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763324 6.105228 4.577667 3.887588 34 H 2.649064 4.456844 5.153438 5.924505 4.131686 35 H 6.297633 4.863582 5.741086 4.854748 6.446500 36 H 5.964916 5.804038 4.338235 6.371786 6.410814 37 H 6.875216 4.702628 5.954684 5.379266 7.495093 38 H 3.676755 5.578001 5.087419 5.513402 3.139377 39 H 4.575439 7.201776 3.376996 7.304221 4.136879 40 H 4.611765 8.511837 2.163332 9.949846 5.906654 41 H 5.541811 9.383765 2.145451 9.744812 5.234351 42 H 1.080808 6.889373 4.799784 8.197957 3.146937 43 H 7.558630 1.081069 9.793959 2.946646 8.433478 44 H 3.131877 8.475289 5.779018 8.553487 1.081059 45 H 9.109965 2.745808 11.316194 2.163446 9.561150 46 H 7.254040 4.022264 8.733376 2.146481 6.938821 47 H 10.842990 5.084529 13.140597 3.409980 10.914724 48 H 9.361487 5.891435 11.013598 3.410166 8.730199 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812779 6.127528 8.077196 7.505799 8.383892 33 H 5.690319 4.832187 6.773170 6.067605 6.938391 34 H 6.973446 6.357885 8.186581 7.667410 8.495846 35 H 6.174797 4.652546 7.111890 5.832414 6.968713 36 H 7.656765 6.333046 8.709101 7.565831 8.673108 37 H 6.516033 5.584932 7.613690 6.829643 7.754285 38 H 6.856325 5.120975 7.694559 6.191346 7.408906 39 H 8.699059 6.870085 9.567971 7.933639 9.231420 40 H 11.135135 10.169968 12.358015 11.492371 12.525595 41 H 11.131713 9.360055 12.045604 10.422531 11.726640 42 H 9.235069 8.464896 10.355029 9.672252 10.556917 43 H 2.934250 4.309063 4.265955 5.311098 5.296440 44 H 9.730963 8.148898 10.445542 8.983897 10.106335 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250137 3.316146 0.000000 34 H 9.856615 2.587001 1.779317 0.000000 35 H 8.208816 3.061827 4.260696 4.715315 0.000000 36 H 9.947950 2.505960 4.735146 4.531408 1.776324 37 H 9.061609 2.488038 4.899694 4.856965 1.774671 38 H 8.570439 4.032744 2.550152 3.470676 3.470065 39 H 10.370783 4.283730 4.506146 4.628508 3.475040 40 H 13.874472 4.519463 6.127197 4.670323 6.485316 41 H 12.857264 5.782257 6.574380 6.174249 5.530607 42 H 11.835422 4.719743 3.649636 2.548351 6.702732 43 H 6.631407 5.175814 4.582209 5.222795 5.926081 44 H 11.089786 6.855888 4.776306 5.183149 7.044044 45 H 4.584501 6.847600 5.920724 7.007373 6.632517 46 H 4.601720 5.549500 4.321277 5.839594 3.811139 47 H 2.670963 8.961077 7.676643 9.038021 8.127299 48 H 2.672964 8.032907 6.545573 8.189643 6.060278 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088298 4.639655 2.414609 0.000000 40 H 5.007025 6.211944 6.009323 4.953640 0.000000 41 H 4.482188 6.253614 4.750751 2.505188 4.301126 42 H 6.199943 7.012996 4.499763 5.237891 4.202580 43 H 6.851014 5.680483 6.555427 8.257255 9.353652 44 H 7.085197 8.241495 3.659494 4.497563 6.696780 45 H 7.966009 6.713504 7.401196 9.220217 11.194674 46 H 5.503689 4.984942 4.189118 5.838891 9.392129 47 H 9.694873 8.521745 8.734325 10.631880 13.275110 48 H 7.813014 7.251703 6.267107 7.895846 11.816502 41 42 43 44 45 41 H 0.000000 42 H 6.004476 0.000000 43 H 10.426352 7.552417 0.000000 44 H 5.442952 4.163520 9.270924 0.000000 45 H 11.588509 9.305995 2.292165 10.230913 0.000000 46 H 8.328690 7.862766 4.770696 7.345249 4.296478 47 H 13.103765 11.198926 4.726709 11.402268 2.462743 48 H 10.348069 10.056291 6.330304 8.923047 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992390546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448906619 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2671. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 3334 2810. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 809 242. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000255 -0.000000752 -0.000000548 2 9 0.000000191 -0.000000208 0.000000263 3 9 -0.000000256 0.000000895 0.000000785 4 8 -0.000000150 0.000000368 0.000000192 5 7 0.000000322 -0.000000057 0.000000805 6 7 -0.000000017 -0.000000198 -0.000000506 7 7 0.000000141 0.000000216 0.000001013 8 7 0.000000379 0.000000134 0.000001425 9 7 -0.000000121 -0.000000195 -0.000000982 10 6 -0.000000004 0.000000124 0.000000169 11 6 -0.000000063 -0.000000019 -0.000000267 12 6 0.000000215 -0.000000170 0.000000428 13 6 -0.000000087 0.000000330 0.000000332 14 6 -0.000000311 0.000000278 -0.000000539 15 6 -0.000000006 -0.000000302 -0.000000402 16 6 0.000000010 0.000000151 0.000000389 17 6 -0.000000264 0.000000713 0.000000442 18 6 0.000000105 -0.000000483 -0.000000602 19 6 -0.000000017 0.000000339 0.000000532 20 6 -0.000000325 0.000000906 0.000000601 21 6 0.000000376 -0.000000122 0.000001133 22 6 0.000000259 -0.000000836 -0.000000681 23 6 -0.000000219 0.000000716 0.000000628 24 6 0.000000002 -0.000000438 -0.000000732 25 6 0.000000202 0.000000303 0.000001381 26 6 0.000000201 -0.000000710 -0.000000902 27 6 -0.000000058 -0.000000074 -0.000000619 28 6 0.000000123 -0.000000600 -0.000001108 29 6 -0.000000048 -0.000000048 -0.000000572 30 6 -0.000000010 -0.000000304 -0.000000865 31 6 -0.000000381 -0.000000346 -0.000000780 32 1 0.000000014 -0.000000170 -0.000000301 33 1 0.000000254 -0.000000298 0.000000334 34 1 0.000000326 -0.000000404 0.000000365 35 1 -0.000000386 0.000000436 -0.000000536 36 1 -0.000000388 0.000000479 -0.000000434 37 1 -0.000000341 0.000000176 -0.000000849 38 1 -0.000000088 0.000000404 0.000000466 39 1 -0.000000346 0.000000857 0.000000411 40 1 0.000000055 0.000000189 0.000000555 41 1 -0.000000459 0.000001201 0.000000687 42 1 0.000000479 -0.000000328 0.000001091 43 1 0.000000393 -0.000001103 -0.000000742 44 1 0.000000172 0.000000506 0.000001576 45 1 0.000000245 -0.000000988 -0.000000977 46 1 -0.000000193 0.000000107 -0.000000428 47 1 0.000000116 -0.000000876 -0.000001120 48 1 -0.000000296 0.000000204 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001576 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000025 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 73 DE= 4.55D-12 DEPred=-5.88D-12 R=-7.73D-01 Trust test=-7.73D-01 RLast= 3.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00137 0.00322 0.00366 0.00479 0.00543 Eigenvalues --- 0.00826 0.01008 0.01301 0.01389 0.01512 Eigenvalues --- 0.01815 0.01862 0.01891 0.02042 0.02060 Eigenvalues --- 0.02122 0.02129 0.02142 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02337 Eigenvalues --- 0.02467 0.02494 0.02515 0.02825 0.03988 Eigenvalues --- 0.04723 0.04942 0.05075 0.05511 0.05650 Eigenvalues --- 0.05696 0.05700 0.05894 0.06565 0.06589 Eigenvalues --- 0.07501 0.07975 0.08327 0.09223 0.12395 Eigenvalues --- 0.14632 0.14876 0.15885 0.15939 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16010 Eigenvalues --- 0.16024 0.16085 0.16189 0.16555 0.16915 Eigenvalues --- 0.17401 0.19445 0.20297 0.21839 0.22266 Eigenvalues --- 0.22631 0.22825 0.23424 0.23827 0.24056 Eigenvalues --- 0.24565 0.24604 0.24807 0.24998 0.25040 Eigenvalues --- 0.25144 0.25490 0.25871 0.26258 0.27416 Eigenvalues --- 0.27903 0.28890 0.29593 0.31570 0.31890 Eigenvalues --- 0.32842 0.33167 0.34230 0.34439 0.34471 Eigenvalues --- 0.34532 0.34639 0.34726 0.34921 0.35313 Eigenvalues --- 0.35350 0.35393 0.35431 0.35476 0.35530 Eigenvalues --- 0.35567 0.35900 0.35993 0.36065 0.36245 Eigenvalues --- 0.37045 0.41244 0.41754 0.42406 0.42654 Eigenvalues --- 0.42887 0.44729 0.45259 0.45384 0.45980 Eigenvalues --- 0.46470 0.46713 0.46983 0.47439 0.47619 Eigenvalues --- 0.48218 0.49505 0.49651 0.50208 0.52355 Eigenvalues --- 0.52790 0.53829 0.55026 0.56273 0.60642 Eigenvalues --- 0.64593 0.65540 1.26664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-6.19998937D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.37461181D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 -0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88478 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17762 A39 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 -0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84285 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 -0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 -0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88657 -0.00000 0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 -0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 -0.00000 -0.00000 -3.12476 D87 3.12872 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95822 -0.00000 0.00000 -0.00003 -0.00003 -2.95825 D90 0.18623 -0.00000 0.00000 -0.00003 -0.00003 0.18620 D91 0.20053 -0.00000 0.00000 -0.00003 -0.00003 0.20050 D92 -2.93820 -0.00000 0.00000 -0.00003 -0.00003 -2.93824 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00000 -0.00000 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11829 -0.00000 0.00000 -0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.435080D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748106 -1.666346 2.622479 2 9 0 -3.555399 -0.966417 1.769291 3 9 0 -6.962337 -0.892103 -1.447338 4 8 0 -0.771058 0.250112 -1.225933 5 7 0 -2.107290 1.983593 0.748235 6 7 0 1.548477 -1.080828 0.259653 7 7 0 -1.831404 2.689224 -0.369654 8 7 0 -3.692639 3.487773 0.625294 9 7 0 8.589021 0.983214 -1.724639 10 6 0 -1.492579 -0.226752 -0.115882 11 6 0 -0.878225 -1.597556 0.293007 12 6 0 -1.353534 0.788749 1.046299 13 6 0 -2.971504 -0.419541 -0.464818 14 6 0 -0.803505 -2.546897 -0.904056 15 6 0 0.481441 -1.427270 0.908635 16 6 0 -3.932299 -0.775424 0.481622 17 6 0 -3.422677 -0.232971 -1.772410 18 6 0 2.645160 -0.978010 1.082925 19 6 0 -5.275447 -0.939933 0.183822 20 6 0 -4.760320 -0.388421 -2.123523 21 6 0 -3.225109 2.461875 1.316290 22 6 0 2.398283 -1.257584 2.404485 23 6 0 -5.667544 -0.739276 -1.133409 24 6 0 3.930255 -0.573914 0.500097 25 6 0 -2.810318 3.580033 -0.396346 26 6 0 5.129160 -0.655819 1.223963 27 6 0 3.962957 -0.088777 -0.816032 28 6 0 6.328584 -0.255185 0.657067 29 6 0 5.157644 0.313079 -1.393442 30 6 0 6.348408 0.233652 -0.657675 31 6 0 7.583537 0.646724 -1.246552 32 1 0 -1.543336 -2.020640 1.053514 33 1 0 -0.298606 1.051318 1.156151 34 1 0 -1.723741 0.385122 1.987500 35 1 0 -0.125567 -2.143512 -1.657503 36 1 0 -1.792199 -2.676833 -1.352170 37 1 0 -0.433341 -3.525585 -0.587639 38 1 0 -0.968635 1.203511 -1.299694 39 1 0 -2.689895 0.035183 -2.525501 40 1 0 -5.988764 -1.212172 0.953022 41 1 0 -5.102123 -0.241710 -3.142311 42 1 0 -3.647408 2.040612 2.217593 43 1 0 3.080202 -1.234547 3.243035 44 1 0 -2.879196 4.322349 -1.179233 45 1 0 5.130921 -1.048325 2.236137 46 1 0 3.033775 -0.031110 -1.373153 47 1 0 7.253803 -0.322567 1.220388 48 1 0 5.177859 0.690722 -2.410815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559709 4.266599 6.299652 0.000000 5 N 4.998813 3.441240 6.054886 2.947510 0.000000 6 N 2.562493 5.323687 8.682361 3.059185 4.795209 7 N 5.880282 4.572850 6.349314 2.794067 1.350446 8 N 7.090410 4.600802 5.845515 4.737629 2.188837 9 N 9.348666 12.786538 15.666475 9.401980 11.023926 10 C 3.819912 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595654 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149412 6.400368 2.815656 4.995524 15 C 1.750865 4.153215 7.826036 2.989774 4.285002 16 C 5.223333 1.355221 3.593832 3.736430 3.318721 17 C 6.226159 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935472 4.302284 5.609714 19 C 6.538954 2.339440 2.347033 4.867560 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876630 3.473830 5.731813 4.168592 1.341998 22 C 1.713969 5.994546 10.128737 5.049535 5.792114 23 C 7.491777 3.597001 1.341043 4.996301 4.861070 24 C 3.977937 7.602626 11.069883 5.075485 6.561583 25 C 7.021409 5.090711 6.192241 3.991888 2.086369 26 C 4.708572 8.707205 12.385313 6.452541 7.717450 27 C 4.964610 7.998739 10.972964 4.763798 6.602239 28 C 6.082430 9.971761 13.471554 7.362468 8.728369 29 C 6.284088 9.357195 12.179873 5.931402 7.756073 30 C 6.762602 10.267216 13.381585 7.142128 8.748583 31 C 8.187968 11.652186 14.628423 8.364030 9.983914 32 H 2.799622 2.381621 6.073996 3.308868 4.055259 33 H 3.260587 3.879935 7.413525 2.557238 2.075300 34 H 3.274408 2.286754 6.393145 3.354398 2.058640 35 H 4.394228 4.989210 6.953533 2.516416 5.171828 36 H 4.824114 3.972142 5.470342 3.102527 5.121577 37 H 3.893257 4.674581 7.092397 3.844133 5.910813 38 H 5.154292 4.562742 6.351210 0.976446 2.469632 39 H 6.420027 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599297 4.761566 5.390486 42 H 5.764202 3.041656 5.746416 4.830854 2.129372 43 H 2.451573 6.802574 11.089159 6.083428 6.594735 44 H 7.967108 6.092790 6.628305 4.585798 3.127419 45 H 4.443003 8.699242 12.642756 6.964570 7.987370 46 H 4.885013 7.359821 10.033398 3.818052 5.915224 47 H 6.789381 10.842264 14.475488 8.408974 9.652532 48 H 7.107216 9.822891 12.280797 6.081751 8.045154 6 7 8 9 10 6 N 0.000000 7 N 5.102246 0.000000 8 N 6.962408 2.256502 0.000000 9 N 7.600457 10.645736 12.752811 0.000000 10 C 3.180959 2.946543 4.380332 10.280602 0.000000 11 C 2.481331 4.441188 5.821676 10.017985 1.556832 12 C 3.540593 2.417661 3.596303 10.323290 1.549594 13 C 4.625191 3.312597 4.120132 11.713266 1.531712 14 C 3.005893 5.362753 6.863182 10.067501 2.545411 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493764 4.140316 4.272345 12.835258 2.571047 17 C 5.436959 3.610969 4.434614 12.073205 2.543502 18 C 1.375158 5.966423 7.766617 6.859905 4.372918 19 C 6.825800 5.033741 4.722792 14.126719 3.861158 20 C 6.779371 4.596357 4.870402 13.425550 3.838605 21 C 6.037744 2.199207 1.322319 12.288505 3.504496 22 C 2.313810 6.415870 7.923590 7.771491 4.749071 23 C 7.357190 5.201337 4.986104 14.372410 4.327629 24 C 2.446966 6.678416 8.638374 5.392421 5.468737 25 C 6.415065 1.323830 1.353053 11.766595 4.038157 26 C 3.732535 7.885327 9.764830 4.832320 6.769544 27 C 2.823292 6.441363 8.571890 4.834790 5.502011 28 C 4.867140 8.735508 10.697461 3.509377 7.859317 29 C 4.207349 7.452583 9.616730 3.511854 6.793309 30 C 5.060503 8.545297 10.632871 2.592412 7.873156 31 C 6.455621 9.673772 11.778265 1.163095 9.187887 32 H 3.327577 4.928611 5.928364 10.927302 2.141985 33 H 2.959979 2.712984 4.211601 9.343099 2.162661 34 H 3.980185 3.297977 3.919007 10.976827 2.202735 35 H 2.758117 5.284295 7.046031 9.258777 2.814123 36 H 4.037985 5.455405 6.747178 11.013829 2.760630 37 H 3.259193 6.373848 7.828246 10.150125 3.496690 38 H 3.739736 1.953634 4.042726 9.569634 1.929140 39 H 5.192915 3.525424 4.780522 11.346986 2.703412 40 H 7.570206 5.852692 5.241096 14.983371 4.725388 41 H 7.517178 5.193804 5.485484 13.818743 4.710446 42 H 6.369784 3.226828 2.152147 12.899205 3.902478 43 H 3.357138 7.250612 8.661655 7.742308 5.762665 44 H 7.132251 2.102471 2.148144 11.956893 4.873165 45 H 4.091632 8.320660 10.051180 5.636786 7.076562 46 H 2.444192 5.663673 7.849904 5.658016 4.701797 47 H 5.835127 9.702582 11.605922 3.487270 8.848390 48 H 4.841714 7.569023 9.784027 3.491764 7.113594 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395767 3.601161 4.884311 18 C 3.663612 4.371765 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729935 4.799967 2.439699 4.669315 6.144042 21 C 4.799370 2.524884 3.396943 5.990151 5.387963 22 C 3.912726 4.484226 6.145716 4.781236 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515620 24 C 4.920591 5.483941 6.970593 5.317216 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132841 26 C 6.151604 6.644070 8.278199 6.580361 4.721850 27 C 5.190706 5.701176 6.951224 5.363699 4.109379 28 C 7.339796 7.762490 9.368953 7.652172 5.968765 29 C 6.551821 6.969507 8.214750 6.629800 5.495020 30 C 7.515408 7.907691 9.344764 7.677370 6.295498 31 C 8.888670 9.227599 10.637524 8.981035 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219557 3.051482 35 H 2.160799 4.173320 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413268 2.709761 3.774833 3.728331 39 H 3.727193 3.887348 2.128965 3.585343 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473932 41 H 5.610796 5.714736 3.426387 5.366730 6.999422 42 H 4.960713 2.863730 3.701963 6.235200 5.548601 43 H 4.950110 5.345783 7.143917 5.831278 3.498589 44 H 6.420019 4.446006 4.796293 7.181278 6.979340 45 H 6.339342 6.843882 8.563867 6.879240 4.850106 46 H 4.531401 5.076849 6.085995 4.612370 3.697327 47 H 8.283448 8.680529 10.363697 8.624448 6.868948 48 H 7.015912 7.390557 8.451727 6.966291 6.128701 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417147 4.103815 6.807887 4.130215 4.723703 22 C 6.633713 7.237393 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218403 9.079861 25 C 4.582540 4.099699 7.261283 5.181077 4.747028 26 C 9.092602 9.071437 2.508776 10.460329 10.444089 27 C 8.030595 7.448694 2.476563 9.331254 8.825808 28 C 10.275561 10.049376 3.777757 11.633847 11.432989 29 C 9.344932 8.606027 3.756578 10.625779 9.969510 30 C 10.392746 9.845531 4.267536 11.713216 11.222278 31 C 11.731307 11.053829 5.696823 13.035219 12.418189 32 H 2.754046 3.835823 4.316415 3.981576 4.806942 33 H 4.122584 4.470535 3.576212 5.447885 5.721538 34 H 2.914149 4.171972 4.665155 4.198053 5.169109 35 H 4.575886 3.812389 4.067587 5.600031 4.977797 36 H 3.399732 2.967747 5.339086 4.184388 3.826429 37 H 4.577053 4.602295 4.331061 5.543171 5.560889 38 H 3.984040 2.882579 4.847207 5.034263 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320364 4.597805 7.070782 3.958585 5.097456 43 H 7.550587 8.273167 2.218367 8.902946 9.538850 44 H 5.463950 4.625815 7.983086 5.940669 5.159618 45 H 9.235516 9.481419 2.741141 10.607368 10.829532 46 H 7.247095 6.471934 2.660819 8.502547 7.838281 47 H 11.219613 11.088376 4.657048 12.587204 12.470975 48 H 9.670095 8.673522 4.626602 10.893244 10.000724 21 22 23 24 25 21 C 0.000000 22 C 6.829428 0.000000 23 C 4.713160 8.822862 0.000000 24 C 7.815461 2.537919 9.737219 0.000000 25 C 2.086972 7.640466 5.231007 7.968325 0.000000 26 C 8.917531 3.035366 11.051380 1.402877 9.143476 27 C 7.919655 3.766437 9.657662 1.403077 7.714503 28 C 9.954399 4.416508 12.138668 2.424502 9.966851 29 C 9.068105 4.950283 10.879327 2.424609 8.669233 30 C 10.025655 5.215755 12.064660 2.800012 9.754426 31 C 11.255655 6.621429 13.323849 4.229328 10.833254 32 H 4.794826 4.236005 4.840828 5.688540 5.922405 33 H 3.252651 3.763320 6.105228 4.577669 3.887588 34 H 2.649063 4.456842 5.153439 5.924507 4.131686 35 H 6.297635 4.863582 5.741086 4.854747 6.446501 36 H 5.964917 5.804039 4.338235 6.371785 6.410815 37 H 6.875216 4.702630 5.954685 5.379266 7.495093 38 H 3.676756 5.577999 5.087418 5.513403 3.139378 39 H 4.575440 7.201775 3.376996 7.304220 4.136879 40 H 4.611765 8.511837 2.163332 9.949847 5.906653 41 H 5.541811 9.383764 2.145451 9.744811 5.234349 42 H 1.080808 6.889369 4.799786 8.197958 3.146937 43 H 7.558627 1.081069 9.793958 2.946648 8.433475 44 H 3.131877 8.475286 5.779016 8.553488 1.081059 45 H 9.109933 2.745805 11.316192 2.163446 9.561116 46 H 7.254083 4.022268 8.733381 2.146480 6.938871 47 H 10.842966 5.084527 13.140594 3.409980 10.914698 48 H 9.361526 5.891439 11.013602 3.410166 8.730244 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812782 6.127525 8.077198 7.505796 8.383891 33 H 5.690305 4.832209 6.773160 6.067626 6.938396 34 H 6.973435 6.357901 8.186573 7.667425 8.495851 35 H 6.174806 4.652530 7.111897 5.832399 6.968710 36 H 7.656774 6.333033 8.709107 7.565818 8.673105 37 H 6.516048 5.584913 7.613701 6.829624 7.754282 38 H 6.856315 5.120990 7.694551 6.191361 7.408909 39 H 8.699057 6.870087 9.567969 7.933640 9.231418 40 H 11.135133 10.169972 12.358013 11.492376 12.525597 41 H 11.131711 9.360056 12.045602 10.422531 11.726638 42 H 9.235053 8.464919 10.355016 9.672274 10.556923 43 H 2.934248 4.309069 4.265955 5.311104 5.296444 44 H 9.730944 8.148927 10.445527 8.983926 10.106342 45 H 1.085615 3.405967 2.134697 3.876593 3.391148 46 H 3.394983 1.084937 3.876567 2.151673 3.401293 47 H 2.150622 3.877026 1.085311 3.410283 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250143 3.316145 0.000000 34 H 9.856620 2.587000 1.779317 0.000000 35 H 8.208811 3.061827 4.260696 4.715315 0.000000 36 H 9.947946 2.505960 4.735146 4.531407 1.776323 37 H 9.061603 2.488038 4.899694 4.856964 1.774671 38 H 8.570442 4.032744 2.550152 3.470676 3.470066 39 H 10.370781 4.283731 4.506146 4.628508 3.475041 40 H 13.874473 4.519463 6.127198 4.670323 6.485316 41 H 12.857262 5.782258 6.574379 6.174249 5.530607 42 H 11.835429 4.719743 3.649635 2.548350 6.702734 43 H 6.631411 5.175814 4.582206 5.222792 5.926082 44 H 11.089795 6.855887 4.776306 5.183149 7.044045 45 H 4.584500 6.847606 5.920696 7.007352 6.632536 46 H 4.601719 5.549495 4.321318 5.839623 3.811108 47 H 2.670963 8.961080 7.676625 9.038007 8.127311 48 H 2.672963 8.032902 6.545605 8.189666 6.060254 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812267 0.000000 39 H 3.088299 4.639656 2.414608 0.000000 40 H 5.007025 6.211944 6.009323 4.953640 0.000000 41 H 4.482189 6.253616 4.750750 2.505188 4.301125 42 H 6.199944 7.012996 4.499764 5.237893 4.202582 43 H 6.851014 5.680484 6.555425 8.257254 9.353652 44 H 7.085197 8.241496 3.659495 4.497562 6.696779 45 H 7.966027 6.713534 7.401179 9.220214 11.194670 46 H 5.503665 4.984905 4.189149 5.838896 9.392136 47 H 9.694884 8.521764 8.734312 10.631876 13.275107 48 H 7.812993 7.251673 6.267130 7.895849 11.816508 41 42 43 44 45 41 H 0.000000 42 H 6.004478 0.000000 43 H 10.426352 7.552413 0.000000 44 H 5.442950 4.163520 9.270921 0.000000 45 H 11.588508 9.305963 2.292154 10.230878 0.000000 46 H 8.328692 7.862805 4.770703 7.345300 4.296478 47 H 13.103762 11.198903 4.726706 11.402241 2.462742 48 H 10.348069 10.056326 6.330311 8.923096 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631487 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991949029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448465226 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2125. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1280 780. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2125. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3344 2940. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000278 -0.000000751 -0.000000494 2 9 0.000000186 -0.000000213 0.000000290 3 9 -0.000000308 0.000000887 0.000000768 4 8 -0.000000162 0.000000365 0.000000181 5 7 0.000000184 0.000000002 0.000000845 6 7 -0.000000086 -0.000000244 -0.000000488 7 7 0.000000174 0.000000201 0.000001007 8 7 0.000000311 0.000000067 0.000001517 9 7 -0.000000214 -0.000000226 -0.000000937 10 6 -0.000000069 0.000000152 0.000000198 11 6 -0.000000032 -0.000000092 -0.000000317 12 6 0.000000226 -0.000000179 0.000000401 13 6 -0.000000102 0.000000333 0.000000311 14 6 -0.000000343 0.000000313 -0.000000527 15 6 0.000000104 -0.000000226 -0.000000465 16 6 0.000000079 0.000000174 0.000000352 17 6 -0.000000236 0.000000710 0.000000466 18 6 0.000000045 -0.000000504 -0.000000618 19 6 -0.000000081 0.000000334 0.000000511 20 6 -0.000000322 0.000000910 0.000000583 21 6 0.000000462 -0.000000163 0.000001149 22 6 0.000000249 -0.000000836 -0.000000622 23 6 -0.000000154 0.000000720 0.000000671 24 6 0.000000101 -0.000000448 -0.000000667 25 6 0.000000308 0.000000300 0.000001306 26 6 0.000000160 -0.000000723 -0.000000887 27 6 -0.000000161 -0.000000093 -0.000000600 28 6 0.000000022 -0.000000716 -0.000000906 29 6 -0.000000205 -0.000000016 -0.000000675 30 6 -0.000000054 -0.000000323 -0.000000814 31 6 0.000000015 -0.000000208 -0.000000981 32 1 0.000000005 -0.000000192 -0.000000285 33 1 0.000000239 -0.000000275 0.000000333 34 1 0.000000326 -0.000000404 0.000000359 35 1 -0.000000385 0.000000435 -0.000000531 36 1 -0.000000375 0.000000478 -0.000000425 37 1 -0.000000336 0.000000177 -0.000000860 38 1 -0.000000065 0.000000397 0.000000476 39 1 -0.000000358 0.000000848 0.000000418 40 1 0.000000064 0.000000188 0.000000574 41 1 -0.000000461 0.000001200 0.000000682 42 1 0.000000485 -0.000000293 0.000001048 43 1 0.000000389 -0.000001094 -0.000000770 44 1 0.000000146 0.000000540 0.000001556 45 1 0.000000256 -0.000001006 -0.000001024 46 1 -0.000000194 0.000000138 -0.000000433 47 1 0.000000182 -0.000000899 -0.000001104 48 1 -0.000000292 0.000000255 -0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001556 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000027 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 74 DE= -9.09D-13 DEPred=-3.44D-12 R= 2.65D-01 Trust test= 2.65D-01 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00163 0.00314 0.00365 0.00463 0.00540 Eigenvalues --- 0.00820 0.01008 0.01296 0.01388 0.01512 Eigenvalues --- 0.01814 0.01860 0.01892 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02142 0.02161 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02264 0.02338 Eigenvalues --- 0.02471 0.02491 0.02517 0.02824 0.03988 Eigenvalues --- 0.04731 0.04940 0.05084 0.05515 0.05650 Eigenvalues --- 0.05694 0.05701 0.05897 0.06562 0.06592 Eigenvalues --- 0.07503 0.07950 0.08321 0.09227 0.12406 Eigenvalues --- 0.14667 0.14896 0.15886 0.15930 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16010 Eigenvalues --- 0.16032 0.16087 0.16201 0.16551 0.16914 Eigenvalues --- 0.17403 0.19468 0.20338 0.21839 0.22255 Eigenvalues --- 0.22643 0.22806 0.23420 0.23852 0.24066 Eigenvalues --- 0.24560 0.24651 0.24809 0.24997 0.25034 Eigenvalues --- 0.25140 0.25484 0.25871 0.26238 0.27419 Eigenvalues --- 0.27904 0.28894 0.29589 0.31564 0.31896 Eigenvalues --- 0.32872 0.33144 0.34229 0.34438 0.34471 Eigenvalues --- 0.34533 0.34643 0.34724 0.34907 0.35323 Eigenvalues --- 0.35351 0.35392 0.35433 0.35476 0.35530 Eigenvalues --- 0.35567 0.35901 0.36006 0.36053 0.36244 Eigenvalues --- 0.37051 0.41170 0.41718 0.42403 0.42677 Eigenvalues --- 0.42883 0.44705 0.45293 0.45375 0.45980 Eigenvalues --- 0.46477 0.46688 0.47026 0.47438 0.47627 Eigenvalues --- 0.48221 0.49501 0.49682 0.50199 0.52232 Eigenvalues --- 0.52786 0.53823 0.55039 0.56245 0.60564 Eigenvalues --- 0.64595 0.65528 1.26652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.43912453D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62582420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17762 -0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04498 -0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00000 1.88657 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92454 -0.00000 0.00000 0.00000 0.00000 0.92454 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01168 -0.00000 0.00000 0.00000 0.00000 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 0.00001 0.00001 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12872 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95825 0.00000 0.00000 0.00005 0.00005 -2.95820 D90 0.18620 0.00000 0.00000 0.00005 0.00005 0.18625 D91 0.20050 0.00000 0.00000 0.00005 0.00005 0.20055 D92 -2.93824 0.00000 0.00000 0.00005 0.00005 -2.93818 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.036110D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666338 2.622486 2 9 0 -3.555398 -0.966406 1.769297 3 9 0 -6.962338 -0.892113 -1.447330 4 8 0 -0.771059 0.250104 -1.225937 5 7 0 -2.107289 1.983597 0.748222 6 7 0 1.548477 -1.080828 0.259657 7 7 0 -1.831400 2.689222 -0.369671 8 7 0 -3.692639 3.487776 0.625270 9 7 0 8.589019 0.983227 -1.724631 10 6 0 -1.492579 -0.226753 -0.115882 11 6 0 -0.878226 -1.597556 0.293014 12 6 0 -1.353533 0.788754 1.046293 13 6 0 -2.971504 -0.419544 -0.464816 14 6 0 -0.803506 -2.546902 -0.904044 15 6 0 0.481441 -1.427267 0.908641 16 6 0 -3.932298 -0.775421 0.481627 17 6 0 -3.422678 -0.232982 -1.772409 18 6 0 2.645160 -0.978009 1.082927 19 6 0 -5.275447 -0.939932 0.183828 20 6 0 -4.760321 -0.388435 -2.123520 21 6 0 -3.225109 2.461882 1.316272 22 6 0 2.398285 -1.257579 2.404488 23 6 0 -5.667545 -0.739283 -1.133403 24 6 0 3.930255 -0.573914 0.500099 25 6 0 -2.810315 3.580030 -0.396370 26 6 0 5.129169 -0.655875 1.223944 27 6 0 3.962948 -0.088720 -0.816010 28 6 0 6.328592 -0.255239 0.657050 29 6 0 5.157634 0.313140 -1.393418 30 6 0 6.348407 0.233658 -0.657670 31 6 0 7.583536 0.646733 -1.246546 32 1 0 -1.543336 -2.020636 1.053524 33 1 0 -0.298605 1.051324 1.156142 34 1 0 -1.723739 0.385133 1.987497 35 1 0 -0.125568 -2.143521 -1.657494 36 1 0 -1.792201 -2.676841 -1.352157 37 1 0 -0.433341 -3.525589 -0.587623 38 1 0 -0.968634 1.203503 -1.299703 39 1 0 -2.689896 0.035166 -2.525502 40 1 0 -5.988764 -1.212166 0.953031 41 1 0 -5.102125 -0.241730 -3.142309 42 1 0 -3.647409 2.040624 2.217577 43 1 0 3.080205 -1.234536 3.243037 44 1 0 -2.879193 4.322341 -1.179261 45 1 0 5.130935 -1.048432 2.236099 46 1 0 3.033760 -0.031012 -1.373116 47 1 0 7.253818 -0.322665 1.220354 48 1 0 5.177842 0.690828 -2.410774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559712 4.266599 6.299651 0.000000 5 N 4.998817 3.441240 6.054887 2.947509 0.000000 6 N 2.562494 5.323687 8.682360 3.059185 4.795208 7 N 5.880286 4.572851 6.349317 2.794067 1.350446 8 N 7.090415 4.600800 5.845513 4.737627 2.188837 9 N 9.348664 12.786535 15.666477 9.401980 11.023917 10 C 3.819914 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595658 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149414 6.400367 2.815655 4.995524 15 C 1.750866 4.153214 7.826036 2.989774 4.285002 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238442 9.935471 4.302286 5.609715 19 C 6.538955 2.339440 2.347034 4.867559 4.347734 20 C 7.382438 4.115813 2.357923 4.138550 4.572966 21 C 5.876635 3.473828 5.731811 4.168591 1.341998 22 C 1.713969 5.994547 10.128738 5.049538 5.792118 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602625 11.069883 5.075486 6.561582 25 C 7.021413 5.090711 6.192243 3.991887 2.086369 26 C 4.708572 8.707212 12.385316 6.452550 7.717476 27 C 4.964608 7.998729 10.972961 4.763787 6.602204 28 C 6.082429 9.971766 13.471557 7.362476 8.728390 29 C 6.284086 9.357186 12.179871 5.931393 7.756040 30 C 6.762600 10.267214 13.381586 7.142128 8.748577 31 C 8.187966 11.652183 14.628425 8.364030 9.983906 32 H 2.799623 2.381622 6.073995 3.308868 4.055260 33 H 3.260592 3.879935 7.413525 2.557238 2.075299 34 H 3.274411 2.286754 6.393146 3.354398 2.058640 35 H 4.394228 4.989211 6.953532 2.516414 5.171826 36 H 4.824113 3.972144 5.470341 3.102526 5.121577 37 H 3.893255 4.674583 7.092397 3.844132 5.910813 38 H 5.154294 4.562742 6.351211 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390487 42 H 5.764207 3.041652 5.746411 4.830853 2.129372 43 H 2.451574 6.802575 11.089160 6.083430 6.594738 44 H 7.967112 6.092790 6.628308 4.585796 3.127419 45 H 4.443003 8.699254 12.642758 6.964583 7.987419 46 H 4.885011 7.359804 10.033393 3.818027 5.915158 47 H 6.789381 10.842273 14.475493 8.408986 9.652568 48 H 7.107213 9.822877 12.280794 6.081735 8.045100 6 7 8 9 10 6 N 0.000000 7 N 5.102244 0.000000 8 N 6.962406 2.256502 0.000000 9 N 7.600458 10.645726 12.752800 0.000000 10 C 3.180958 2.946543 4.380330 10.280601 0.000000 11 C 2.481331 4.441188 5.821676 10.017987 1.556832 12 C 3.540592 2.417661 3.596302 10.323283 1.549594 13 C 4.625190 3.312599 4.120129 11.713266 1.531712 14 C 3.005893 5.362753 6.863179 10.067507 2.545410 15 C 1.296058 4.891707 6.454524 8.858749 2.527377 16 C 5.493764 4.140317 4.272343 12.835257 2.571047 17 C 5.436958 3.610971 4.434612 12.073206 2.543502 18 C 1.375158 5.966424 7.766619 6.859905 4.372918 19 C 6.825799 5.033744 4.722790 14.126719 3.861158 20 C 6.779371 4.596360 4.870400 13.425552 3.838605 21 C 6.037744 2.199207 1.322319 12.288496 3.504495 22 C 2.313810 6.415874 7.923595 7.771488 4.749073 23 C 7.357189 5.201340 4.986102 14.372411 4.327629 24 C 2.446966 6.678415 8.638374 5.392420 5.468737 25 C 6.415063 1.323830 1.353053 11.766584 4.038156 26 C 3.732531 7.885354 9.764862 4.832320 6.769551 27 C 2.823298 6.441324 8.571850 4.834790 5.502001 28 C 4.867137 8.735530 10.697487 3.509378 7.859323 29 C 4.207353 7.452545 9.616691 3.511854 6.793300 30 C 5.060503 8.545290 10.632865 2.592412 7.873155 31 C 6.455622 9.673763 11.778257 1.163095 9.187886 32 H 3.327577 4.928613 5.928364 10.927304 2.141985 33 H 2.959978 2.712983 4.211601 9.343091 2.162661 34 H 3.980185 3.297977 3.919007 10.976820 2.202735 35 H 2.758117 5.284293 7.046027 9.258785 2.814122 36 H 4.037985 5.455405 6.747176 11.013835 2.760630 37 H 3.259193 6.373848 7.828244 10.150132 3.496690 38 H 3.739735 1.953634 4.042725 9.569630 1.929140 39 H 5.192914 3.525427 4.780520 11.346988 2.703412 40 H 7.570205 5.852694 5.241094 14.983370 4.725387 41 H 7.517177 5.193807 5.485482 13.818746 4.710446 42 H 6.369784 3.226828 2.152147 12.899196 3.902476 43 H 3.357138 7.250614 8.661660 7.742301 5.762666 44 H 7.132250 2.102471 2.148144 11.956881 4.873165 45 H 4.091623 8.320709 10.051239 5.636787 7.076575 46 H 2.444203 5.663599 7.849831 5.658017 4.701776 47 H 5.835124 9.702620 11.605968 3.487271 8.848400 48 H 4.841721 7.568961 9.783962 3.491764 7.113579 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601159 4.884311 18 C 3.663611 4.371766 5.852718 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396940 5.990149 5.387963 22 C 3.912727 4.484229 6.145718 4.781235 2.437344 23 C 5.070392 5.069188 2.796047 5.194128 6.515619 24 C 4.920591 5.483941 6.970593 5.317216 3.576232 25 C 5.569166 3.463338 4.003406 6.467173 6.132841 26 C 6.151600 6.644090 8.278204 6.580345 4.721846 27 C 5.190711 5.701149 6.951217 5.363720 4.109382 28 C 7.339793 7.762505 9.368958 7.652160 5.968763 29 C 6.551825 6.969483 8.214744 6.629820 5.495023 30 C 7.515408 7.907686 9.344764 7.677374 6.295498 31 C 8.888672 9.227593 10.637524 8.981040 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610200 34 H 2.741755 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173320 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774832 3.728330 39 H 3.727192 3.887348 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473931 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960713 2.863730 3.701959 6.235199 5.548602 43 H 4.950111 5.345786 7.143919 5.831278 3.498589 44 H 6.420019 4.446005 4.796293 7.181277 6.979340 45 H 6.339332 6.843918 8.563875 6.879208 4.850099 46 H 4.531410 5.076799 6.085981 4.612412 3.697333 47 H 8.283443 8.680555 10.363705 8.624428 6.868944 48 H 7.015920 7.390518 8.451717 6.966323 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417145 4.103813 6.807889 4.130212 4.723701 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218403 9.079862 25 C 4.582540 4.099700 7.261284 5.181077 4.747029 26 C 9.092607 9.071442 2.508776 10.460332 10.444091 27 C 8.030588 7.448690 2.476563 9.331248 8.825805 28 C 10.275565 10.049380 3.777756 11.633850 11.432992 29 C 9.344925 8.606023 3.756578 10.625774 9.969508 30 C 10.392745 9.845532 4.267535 11.713215 11.222279 31 C 11.731306 11.053831 5.696823 13.035219 12.418191 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576214 5.447885 5.721538 34 H 2.914149 4.171972 4.665156 4.198053 5.169110 35 H 4.575886 3.812387 4.067586 5.600031 4.977795 36 H 3.399732 2.967746 5.339085 4.184389 3.826427 37 H 4.577054 4.602294 4.331058 5.543171 5.560888 38 H 3.984041 2.882581 4.847208 5.034264 4.194023 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320360 4.597801 7.070785 3.958580 5.097452 43 H 7.550588 8.273168 2.218366 8.902948 9.538851 44 H 5.463951 4.625816 7.983087 5.940671 5.159620 45 H 9.235524 9.481424 2.741139 10.607374 10.829535 46 H 7.247081 6.471925 2.660819 8.502537 7.838275 47 H 11.219621 11.088383 4.657047 12.587211 12.470980 48 H 9.670084 8.673516 4.626602 10.893236 10.000721 21 22 23 24 25 21 C 0.000000 22 C 6.829433 0.000000 23 C 4.713158 8.822863 0.000000 24 C 7.815461 2.537918 9.737219 0.000000 25 C 2.086972 7.640470 5.231008 7.968325 0.000000 26 C 8.917560 3.035368 11.051383 1.402877 9.143507 27 C 7.919619 3.766432 9.657658 1.403077 7.714462 28 C 9.954422 4.416508 12.138671 2.424502 9.966876 29 C 9.068070 4.950278 10.879325 2.424609 8.669192 30 C 10.025649 5.215752 12.064660 2.800011 9.754418 31 C 11.255648 6.621426 13.323850 4.229327 10.833244 32 H 4.794826 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763325 6.105228 4.577668 3.887587 34 H 2.649064 4.456845 5.153439 5.924506 4.131686 35 H 6.297632 4.863581 5.741085 4.854747 6.446498 36 H 5.964915 5.804038 4.338234 6.371786 6.410813 37 H 6.875215 4.702627 5.954684 5.379265 7.495092 38 H 3.676754 5.578001 5.087420 5.513403 3.139376 39 H 4.575437 7.201776 3.376996 7.304221 4.136879 40 H 4.611763 8.511837 2.163332 9.949846 5.906654 41 H 5.541809 9.383765 2.145451 9.744812 5.234350 42 H 1.080808 6.889376 4.799781 8.197959 3.146937 43 H 7.558632 1.081069 9.793959 2.946645 8.433479 44 H 3.131877 8.475290 5.779018 8.553488 1.081059 45 H 9.109986 2.745810 11.316196 2.163445 9.561172 46 H 7.254017 4.022262 8.733373 2.146481 6.938795 47 H 10.843007 5.084529 13.140599 3.409980 10.914742 48 H 9.361468 5.891433 11.013597 3.410165 8.730176 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127530 8.077195 7.505800 8.383892 33 H 5.690330 4.832176 6.773178 6.067596 6.938390 34 H 6.973453 6.357877 8.186587 7.667402 8.495845 35 H 6.174790 4.652555 7.111885 5.832422 6.968714 36 H 7.656759 6.333053 8.709096 7.565837 8.673109 37 H 6.516022 5.584943 7.613681 6.829652 7.754286 38 H 6.856331 5.120967 7.694564 6.191340 7.408906 39 H 8.699061 6.870084 9.567973 7.933638 9.231420 40 H 11.135137 10.169966 12.358016 11.492370 12.525595 41 H 11.131713 9.360055 12.045605 10.422531 11.726640 42 H 9.235081 8.464886 10.355039 9.672242 10.556917 43 H 2.934252 4.309059 4.265955 5.311095 5.296438 44 H 9.730976 8.148884 10.445554 8.983883 10.106334 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250136 3.316147 0.000000 34 H 9.856614 2.587001 1.779317 0.000000 35 H 8.208817 3.061827 4.260695 4.715315 0.000000 36 H 9.947952 2.505960 4.735146 4.531408 1.776324 37 H 9.061610 2.488038 4.899694 4.856966 1.774671 38 H 8.570439 4.032745 2.550151 3.470676 3.470064 39 H 10.370784 4.283730 4.506146 4.628508 3.475039 40 H 13.874472 4.519463 6.127197 4.670323 6.485316 41 H 12.857265 5.782256 6.574380 6.174249 5.530605 42 H 11.835422 4.719743 3.649636 2.548351 6.702731 43 H 6.631404 5.175815 4.582210 5.222795 5.926081 44 H 11.089785 6.855888 4.776306 5.183149 7.044042 45 H 4.584501 6.847596 5.920742 7.007387 6.632504 46 H 4.601720 5.549504 4.321256 5.839579 3.811157 47 H 2.670963 8.961075 7.676656 9.038031 8.127291 48 H 2.672963 8.032910 6.545557 8.189631 6.060291 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088297 4.639654 2.414610 0.000000 40 H 5.007025 6.211945 6.009323 4.953640 0.000000 41 H 4.482187 6.253613 4.750752 2.505188 4.301126 42 H 6.199941 7.012995 4.499763 5.237890 4.202578 43 H 6.851014 5.680483 6.555426 8.257255 9.353653 44 H 7.085196 8.241494 3.659494 4.497563 6.696780 45 H 7.965997 6.713485 7.401206 9.220218 11.194676 46 H 5.503703 4.984963 4.189101 5.838888 9.392125 47 H 9.694865 8.521732 8.734333 10.631882 13.275113 48 H 7.813025 7.251719 6.267095 7.895845 11.816499 41 42 43 44 45 41 H 0.000000 42 H 6.004474 0.000000 43 H 10.426352 7.552419 0.000000 44 H 5.442952 4.163520 9.270924 0.000000 45 H 11.588509 9.306016 2.292172 10.230935 0.000000 46 H 8.328689 7.862745 4.770691 7.345221 4.296478 47 H 13.103766 11.198943 4.726711 11.402287 2.462743 48 H 10.348069 10.056274 6.330299 8.923023 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993098323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449614256 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3064 375. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000236 -0.000000787 -0.000000552 2 9 0.000000214 -0.000000219 0.000000310 3 9 -0.000000162 0.000000911 0.000000810 4 8 -0.000000095 0.000000278 0.000000214 5 7 0.000000286 -0.000000283 0.000001074 6 7 -0.000000104 -0.000000176 -0.000000475 7 7 0.000000316 0.000000353 0.000000682 8 7 0.000000665 -0.000000085 0.000001403 9 7 -0.000000216 -0.000000231 -0.000000942 10 6 0.000000051 0.000000098 0.000000110 11 6 -0.000000068 0.000000041 -0.000000250 12 6 0.000000282 -0.000000329 0.000000375 13 6 -0.000000012 0.000000376 0.000000410 14 6 -0.000000277 0.000000271 -0.000000550 15 6 0.000000047 -0.000000303 -0.000000463 16 6 -0.000000120 0.000000135 0.000000415 17 6 -0.000000347 0.000000720 0.000000331 18 6 0.000000113 -0.000000502 -0.000000695 19 6 -0.000000014 0.000000350 0.000000493 20 6 -0.000000356 0.000000892 0.000000634 21 6 0.000000064 0.000000267 0.000001025 22 6 0.000000256 -0.000000831 -0.000000607 23 6 -0.000000277 0.000000701 0.000000621 24 6 0.000000007 -0.000000440 -0.000000727 25 6 -0.000000137 0.000000418 0.000001589 26 6 0.000000138 -0.000000717 -0.000000860 27 6 -0.000000085 -0.000000099 -0.000000620 28 6 0.000000127 -0.000000617 -0.000001008 29 6 -0.000000112 -0.000000068 -0.000000611 30 6 -0.000000126 -0.000000318 -0.000000875 31 6 -0.000000050 -0.000000235 -0.000000926 32 1 0.000000001 -0.000000162 -0.000000286 33 1 0.000000332 -0.000000277 0.000000343 34 1 0.000000298 -0.000000411 0.000000390 35 1 -0.000000399 0.000000428 -0.000000523 36 1 -0.000000403 0.000000476 -0.000000439 37 1 -0.000000346 0.000000178 -0.000000845 38 1 -0.000000134 0.000000476 0.000000480 39 1 -0.000000316 0.000000873 0.000000398 40 1 0.000000069 0.000000194 0.000000540 41 1 -0.000000449 0.000001202 0.000000695 42 1 0.000000531 -0.000000362 0.000001066 43 1 0.000000406 -0.000001100 -0.000000712 44 1 0.000000227 0.000000445 0.000001591 45 1 0.000000251 -0.000000970 -0.000000954 46 1 -0.000000202 0.000000096 -0.000000431 47 1 0.000000171 -0.000000866 -0.000001098 48 1 -0.000000282 0.000000208 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001591 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000053 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 75 DE= -1.64D-11 DEPred=-1.04D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00121 0.00332 0.00369 0.00480 0.00542 Eigenvalues --- 0.00822 0.01010 0.01326 0.01391 0.01512 Eigenvalues --- 0.01815 0.01864 0.01893 0.02042 0.02060 Eigenvalues --- 0.02122 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02240 0.02244 0.02254 0.02265 0.02338 Eigenvalues --- 0.02479 0.02495 0.02524 0.02826 0.03989 Eigenvalues --- 0.04735 0.04941 0.05090 0.05515 0.05651 Eigenvalues --- 0.05697 0.05701 0.05908 0.06575 0.06626 Eigenvalues --- 0.07508 0.07951 0.08330 0.09226 0.12436 Eigenvalues --- 0.14666 0.15012 0.15897 0.15933 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16009 0.16011 Eigenvalues --- 0.16040 0.16086 0.16220 0.16559 0.16910 Eigenvalues --- 0.17420 0.19465 0.20363 0.21864 0.22284 Eigenvalues --- 0.22665 0.22855 0.23437 0.23874 0.24082 Eigenvalues --- 0.24565 0.24674 0.24812 0.24997 0.25033 Eigenvalues --- 0.25152 0.25491 0.25873 0.26222 0.27407 Eigenvalues --- 0.27900 0.28917 0.29587 0.31565 0.31918 Eigenvalues --- 0.32873 0.33147 0.34233 0.34439 0.34470 Eigenvalues --- 0.34535 0.34643 0.34736 0.34906 0.35323 Eigenvalues --- 0.35351 0.35391 0.35434 0.35478 0.35532 Eigenvalues --- 0.35568 0.35901 0.36006 0.36050 0.36247 Eigenvalues --- 0.37045 0.41145 0.41708 0.42401 0.42746 Eigenvalues --- 0.42908 0.44751 0.45290 0.45403 0.45965 Eigenvalues --- 0.46484 0.46724 0.47058 0.47440 0.47621 Eigenvalues --- 0.48215 0.49540 0.49697 0.50233 0.52179 Eigenvalues --- 0.52799 0.53808 0.55085 0.56263 0.60578 Eigenvalues --- 0.64570 0.65621 1.26648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-4.01251845D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39548 0.60452 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 -0.00000 0.00000 -0.00000 3.30866 R2 3.23893 0.00000 -0.00000 0.00000 -0.00000 3.23893 R3 2.56100 0.00000 -0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 -0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 -0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 -0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 -0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 0.00000 2.19793 R16 2.94199 -0.00000 -0.00000 0.00000 -0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 -0.00000 0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 -0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 -0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 0.00000 2.62468 R35 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 -0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 -0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 0.00000 2.04243 R39 2.04292 0.00000 -0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 -0.00000 0.00000 -0.00000 2.61882 R44 2.05152 0.00000 -0.00000 0.00000 -0.00000 2.05152 R45 2.61996 0.00000 -0.00000 0.00000 -0.00000 2.61996 R46 2.05023 0.00000 -0.00000 0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 -0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 -0.00000 0.00000 0.00000 2.05094 R49 2.64938 -0.00000 -0.00000 0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 -0.00000 0.00000 -0.00000 2.05109 R51 2.70102 0.00000 -0.00000 0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 -0.00000 0.00000 1.56037 A2 1.86160 -0.00000 -0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 -0.00000 0.00000 2.09053 A4 1.91170 -0.00000 -0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 -0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 -0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 -0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 0.00000 -0.00000 1.85755 A18 1.92501 0.00000 -0.00000 0.00000 -0.00000 1.92501 A19 1.91059 -0.00000 -0.00000 0.00000 -0.00000 1.91059 A20 1.88478 0.00000 -0.00000 0.00000 -0.00000 1.88478 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 0.00000 0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 -0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 -0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 0.00000 1.91917 A31 1.92875 0.00000 -0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 -0.00000 0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 -0.00000 0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 -0.00000 0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 -0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 0.00000 2.17761 A39 2.08186 -0.00000 -0.00000 0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 -0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 -0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 -0.00000 0.00000 -0.00000 2.00156 A46 2.07270 0.00000 -0.00000 0.00000 -0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 0.00000 2.11215 A50 2.12185 -0.00000 -0.00000 0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 -0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 -0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 -0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 -0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 0.00000 1.92203 A58 2.11033 0.00000 -0.00000 0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 -0.00000 0.00000 2.25076 A60 2.06930 -0.00000 -0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 0.00000 2.08622 A62 2.12766 0.00000 -0.00000 0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 -0.00000 0.00000 2.08067 A65 2.07634 -0.00000 -0.00000 0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 -0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 0.00000 2.09853 A71 2.07661 0.00000 -0.00000 0.00000 -0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 0.00000 2.10711 A73 2.07157 -0.00000 -0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 -0.00000 0.00000 -0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 -0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 -0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 -0.00000 0.00000 -0.00000 2.08956 A81 2.09392 0.00000 -0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 0.00000 -0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 -0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 -0.00000 0.00000 3.12487 D5 -2.84284 0.00000 -0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 -0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 -0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 -0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 -0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 -0.00000 0.00000 0.00000 -0.02250 D17 3.12512 0.00000 -0.00000 -0.00000 -0.00000 3.12512 D18 -2.99059 -0.00000 -0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 -0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 -0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 -0.00000 0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 -0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 -0.00000 0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 -0.00000 0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 -0.00000 0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 -0.00000 0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 -0.00000 0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 -0.00000 0.00000 -0.00000 1.21861 D36 1.18900 0.00000 -0.00000 0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 -0.00000 0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 -0.00000 0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 -0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 0.00000 -0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 -0.00000 0.00000 -0.00000 -3.04497 D49 0.08918 0.00000 -0.00000 0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 -0.00000 0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 -0.00000 0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 -0.00000 0.00000 -1.04855 D58 3.13723 0.00000 0.00000 -0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 -0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 0.00000 -1.02879 D63 1.88657 -0.00000 -0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 -0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 -0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 0.00000 -0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 -0.00000 -0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 0.00000 -0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 -0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 -0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 0.00000 0.01663 D75 0.00258 0.00000 -0.00000 0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 -0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 -0.00000 0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 -0.00000 0.00000 -0.00000 0.00368 D86 -3.12476 0.00000 -0.00000 0.00000 -0.00000 -3.12476 D87 3.12872 0.00000 0.00000 -0.00000 0.00000 3.12872 D88 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D89 -2.95820 -0.00000 -0.00003 -0.00000 -0.00003 -2.95823 D90 0.18625 -0.00000 -0.00003 0.00000 -0.00003 0.18622 D91 0.20055 -0.00000 -0.00003 0.00000 -0.00003 0.20052 D92 -2.93818 -0.00000 -0.00003 0.00000 -0.00003 -2.93822 D93 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 -0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 -0.00000 0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00000 0.00000 -0.00000 0.02616 D103 0.00902 0.00000 -0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 -0.00000 0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 -0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 -0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 -0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 -0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 -0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 -0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.662657D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666342 2.622482 2 9 0 -3.555399 -0.966413 1.769294 3 9 0 -6.962337 -0.892107 -1.447335 4 8 0 -0.771058 0.250109 -1.225934 5 7 0 -2.107290 1.983594 0.748230 6 7 0 1.548477 -1.080828 0.259654 7 7 0 -1.831403 2.689223 -0.369661 8 7 0 -3.692639 3.487774 0.625285 9 7 0 8.589021 0.983219 -1.724636 10 6 0 -1.492579 -0.226753 -0.115882 11 6 0 -0.878225 -1.597556 0.293009 12 6 0 -1.353534 0.788751 1.046296 13 6 0 -2.971504 -0.419542 -0.464817 14 6 0 -0.803505 -2.546899 -0.904051 15 6 0 0.481441 -1.427269 0.908637 16 6 0 -3.932299 -0.775422 0.481624 17 6 0 -3.422677 -0.232975 -1.772410 18 6 0 2.645160 -0.978009 1.082926 19 6 0 -5.275447 -0.939933 0.183824 20 6 0 -4.760320 -0.388426 -2.123522 21 6 0 -3.225109 2.461878 1.316283 22 6 0 2.398284 -1.257582 2.404486 23 6 0 -5.667544 -0.739279 -1.133406 24 6 0 3.930255 -0.573914 0.500098 25 6 0 -2.810318 3.580032 -0.396355 26 6 0 5.129164 -0.655841 1.223956 27 6 0 3.962954 -0.088755 -0.816024 28 6 0 6.328588 -0.255206 0.657060 29 6 0 5.157640 0.313103 -1.393432 30 6 0 6.348408 0.233655 -0.657673 31 6 0 7.583537 0.646727 -1.246550 32 1 0 -1.543336 -2.020639 1.053518 33 1 0 -0.298606 1.051321 1.156147 34 1 0 -1.723740 0.385126 1.987499 35 1 0 -0.125567 -2.143516 -1.657499 36 1 0 -1.792200 -2.676836 -1.352165 37 1 0 -0.433341 -3.525586 -0.587633 38 1 0 -0.968634 1.203508 -1.299698 39 1 0 -2.689895 0.035176 -2.525501 40 1 0 -5.988764 -1.212169 0.953025 41 1 0 -5.102123 -0.241718 -3.142310 42 1 0 -3.647408 2.040617 2.217587 43 1 0 3.080203 -1.234542 3.243036 44 1 0 -2.879196 4.322346 -1.179244 45 1 0 5.130927 -1.048367 2.236122 46 1 0 3.033769 -0.031071 -1.373138 47 1 0 7.253809 -0.322605 1.220375 48 1 0 5.177852 0.690763 -2.410799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559710 4.266599 6.299651 0.000000 5 N 4.998815 3.441239 6.054886 2.947510 0.000000 6 N 2.562493 5.323687 8.682361 3.059185 4.795209 7 N 5.880284 4.572850 6.349314 2.794068 1.350446 8 N 7.090412 4.600801 5.845514 4.737629 2.188837 9 N 9.348665 12.786537 15.666476 9.401980 11.023923 10 C 3.819913 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595655 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827262 14 C 3.952128 4.149413 6.400368 2.815655 4.995524 15 C 1.750866 4.153215 7.826036 2.989774 4.285002 16 C 5.223333 1.355221 3.593832 3.736430 3.318721 17 C 6.226159 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935472 4.302285 5.609714 19 C 6.538955 2.339440 2.347033 4.867559 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876632 3.473828 5.731812 4.168592 1.341998 22 C 1.713969 5.994546 10.128738 5.049536 5.792116 23 C 7.491777 3.597001 1.341043 4.996301 4.861070 24 C 3.977937 7.602626 11.069883 5.075485 6.561583 25 C 7.021410 5.090711 6.192241 3.991888 2.086369 26 C 4.708572 8.707208 12.385314 6.452544 7.717460 27 C 4.964609 7.998736 10.972963 4.763793 6.602226 28 C 6.082430 9.971763 13.471556 7.362471 8.728377 29 C 6.284087 9.357192 12.179872 5.931399 7.756060 30 C 6.762601 10.267215 13.381586 7.142128 8.748582 31 C 8.187967 11.652185 14.628424 8.364030 9.983912 32 H 2.799623 2.381622 6.073996 3.308868 4.055259 33 H 3.260589 3.879935 7.413525 2.557238 2.075300 34 H 3.274409 2.286754 6.393146 3.354398 2.058640 35 H 4.394228 4.989211 6.953533 2.516415 5.171827 36 H 4.824114 3.972143 5.470342 3.102527 5.121577 37 H 3.893257 4.674582 7.092397 3.844132 5.910813 38 H 5.154293 4.562742 6.351210 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031966 41 H 8.335921 5.200134 2.599296 4.761566 5.390486 42 H 5.764203 3.041654 5.746414 4.830854 2.129372 43 H 2.451573 6.802575 11.089160 6.083428 6.594736 44 H 7.967109 6.092790 6.628305 4.585798 3.127419 45 H 4.443003 8.699247 12.642757 6.964575 7.987390 46 H 4.885012 7.359815 10.033396 3.818042 5.915198 47 H 6.789381 10.842267 14.475490 8.408979 9.652546 48 H 7.107215 9.822885 12.280796 6.081745 8.045134 6 7 8 9 10 6 N 0.000000 7 N 5.102246 0.000000 8 N 6.962407 2.256502 0.000000 9 N 7.600457 10.645733 12.752808 0.000000 10 C 3.180958 2.946543 4.380331 10.280602 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540593 2.417661 3.596303 10.323288 1.549594 13 C 4.625191 3.312598 4.120131 11.713266 1.531712 14 C 3.005893 5.362753 6.863181 10.067504 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493764 4.140316 4.272344 12.835258 2.571047 17 C 5.436958 3.610969 4.434614 12.073206 2.543502 18 C 1.375158 5.966424 7.766618 6.859905 4.372918 19 C 6.825800 5.033742 4.722791 14.126719 3.861158 20 C 6.779371 4.596358 4.870402 13.425551 3.838605 21 C 6.037744 2.199207 1.322318 12.288502 3.504496 22 C 2.313810 6.415872 7.923592 7.771490 4.749072 23 C 7.357190 5.201337 4.986103 14.372411 4.327629 24 C 2.446966 6.678417 8.638374 5.392421 5.468737 25 C 6.415065 1.323831 1.353053 11.766592 4.038157 26 C 3.732534 7.885338 9.764843 4.832320 6.769547 27 C 2.823295 6.441349 8.571875 4.834790 5.502007 28 C 4.867139 8.735518 10.697472 3.509378 7.859319 29 C 4.207351 7.452569 9.616715 3.511855 6.793305 30 C 5.060503 8.545295 10.632869 2.592412 7.873156 31 C 6.455622 9.673770 11.778263 1.163095 9.187887 32 H 3.327577 4.928612 5.928364 10.927303 2.141985 33 H 2.959979 2.712983 4.211601 9.343096 2.162661 34 H 3.980185 3.297977 3.919007 10.976825 2.202735 35 H 2.758117 5.284294 7.046030 9.258780 2.814122 36 H 4.037985 5.455405 6.747177 11.013831 2.760630 37 H 3.259193 6.373848 7.828245 10.150128 3.496690 38 H 3.739736 1.953634 4.042726 9.569633 1.929140 39 H 5.192914 3.525425 4.780521 11.346987 2.703412 40 H 7.570206 5.852693 5.241094 14.983371 4.725388 41 H 7.517177 5.193805 5.485484 13.818744 4.710446 42 H 6.369784 3.226828 2.152147 12.899202 3.902478 43 H 3.357138 7.250613 8.661656 7.742306 5.762665 44 H 7.132251 2.102471 2.148144 11.956890 4.873165 45 H 4.091629 8.320680 10.051204 5.636786 7.076567 46 H 2.444196 5.663645 7.849876 5.658017 4.701788 47 H 5.835126 9.702597 11.605940 3.487271 8.848394 48 H 4.841717 7.568999 9.784002 3.491764 7.113588 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371765 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822767 20 C 4.729934 4.799968 2.439699 4.669315 6.144042 21 C 4.799370 2.524884 3.396942 5.990150 5.387963 22 C 3.912727 4.484227 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483941 6.970593 5.317216 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132841 26 C 6.151602 6.644078 8.278201 6.580355 4.721848 27 C 5.190708 5.701166 6.951221 5.363707 4.109380 28 C 7.339795 7.762496 9.368955 7.652168 5.968764 29 C 6.551822 6.969498 8.214748 6.629808 5.495021 30 C 7.515408 7.907689 9.344764 7.677372 6.295498 31 C 8.888671 9.227597 10.637525 8.981037 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051481 35 H 2.160799 4.173320 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473932 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701962 6.235200 5.548601 43 H 4.950110 5.345784 7.143918 5.831278 3.498589 44 H 6.420019 4.446006 4.796293 7.181278 6.979341 45 H 6.339338 6.843896 8.563871 6.879227 4.850103 46 H 4.531404 5.076830 6.085989 4.612386 3.697330 47 H 8.283446 8.680539 10.363701 8.624440 6.868946 48 H 7.015915 7.390542 8.451724 6.966303 6.128703 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417146 4.103814 6.807888 4.130213 4.723702 22 C 6.633713 7.237394 1.373183 7.994898 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218403 9.079862 25 C 4.582540 4.099699 7.261284 5.181076 4.747028 26 C 9.092604 9.071439 2.508776 10.460330 10.444090 27 C 8.030592 7.448693 2.476563 9.331251 8.825807 28 C 10.275563 10.049378 3.777757 11.633848 11.432990 29 C 9.344930 8.606025 3.756578 10.625778 9.969509 30 C 10.392746 9.845531 4.267536 11.713216 11.222279 31 C 11.731307 11.053830 5.696823 13.035219 12.418190 32 H 2.754046 3.835822 4.316415 3.981576 4.806941 33 H 4.122584 4.470535 3.576213 5.447885 5.721538 34 H 2.914149 4.171972 4.665155 4.198053 5.169110 35 H 4.575886 3.812388 4.067587 5.600031 4.977796 36 H 3.399732 2.967747 5.339086 4.184389 3.826428 37 H 4.577053 4.602295 4.331060 5.543171 5.560888 38 H 3.984040 2.882580 4.847208 5.034264 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320363 4.597804 7.070783 3.958583 5.097455 43 H 7.550587 8.273167 2.218366 8.902947 9.538850 44 H 5.463950 4.625815 7.983087 5.940669 5.159618 45 H 9.235519 9.481421 2.741140 10.607370 10.829533 46 H 7.247089 6.471931 2.660819 8.502543 7.838279 47 H 11.219617 11.088379 4.657048 12.587207 12.470977 48 H 9.670091 8.673520 4.626602 10.893241 10.000723 21 22 23 24 25 21 C 0.000000 22 C 6.829430 0.000000 23 C 4.713159 8.822863 0.000000 24 C 7.815461 2.537919 9.737219 0.000000 25 C 2.086972 7.640468 5.231007 7.968326 0.000000 26 C 8.917543 3.035367 11.051381 1.402877 9.143489 27 C 7.919641 3.766435 9.657661 1.403077 7.714488 28 C 9.954408 4.416508 12.138669 2.424502 9.966861 29 C 9.068091 4.950281 10.879326 2.424609 8.669218 30 C 10.025653 5.215754 12.064660 2.800011 9.754424 31 C 11.255653 6.621428 13.323850 4.229328 10.833251 32 H 4.794826 4.236005 4.840828 5.688540 5.922405 33 H 3.252651 3.763322 6.105228 4.577669 3.887588 34 H 2.649063 4.456843 5.153439 5.924506 4.131686 35 H 6.297634 4.863582 5.741086 4.854747 6.446500 36 H 5.964916 5.804039 4.338235 6.371785 6.410814 37 H 6.875216 4.702629 5.954684 5.379265 7.495093 38 H 3.676755 5.578000 5.087419 5.513403 3.139378 39 H 4.575439 7.201775 3.376996 7.304220 4.136879 40 H 4.611764 8.511837 2.163332 9.949847 5.906652 41 H 5.541811 9.383765 2.145451 9.744811 5.234350 42 H 1.080808 6.889371 4.799784 8.197959 3.146937 43 H 7.558628 1.081069 9.793958 2.946647 8.433477 44 H 3.131877 8.475288 5.779016 8.553489 1.081059 45 H 9.109954 2.745807 11.316194 2.163446 9.561139 46 H 7.254057 4.022265 8.733378 2.146481 6.938842 47 H 10.842982 5.084528 13.140596 3.409980 10.914716 48 H 9.361504 5.891436 11.013600 3.410166 8.730219 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812780 6.127527 8.077197 7.505798 8.383891 33 H 5.690315 4.832196 6.773167 6.067614 6.938394 34 H 6.973442 6.357892 8.186579 7.667416 8.495849 35 H 6.174800 4.652540 7.111892 5.832408 6.968712 36 H 7.656768 6.333041 8.709103 7.565826 8.673106 37 H 6.516038 5.584924 7.613693 6.829635 7.754283 38 H 6.856322 5.120981 7.694557 6.191353 7.408908 39 H 8.699058 6.870086 9.567970 7.933640 9.231419 40 H 11.135135 10.169970 12.358015 11.492373 12.525596 41 H 11.131712 9.360055 12.045603 10.422531 11.726639 42 H 9.235064 8.464906 10.355025 9.672262 10.556921 43 H 2.934249 4.309065 4.265955 5.311101 5.296442 44 H 9.730958 8.148911 10.445539 8.983910 10.106340 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250141 3.316146 0.000000 34 H 9.856617 2.587000 1.779317 0.000000 35 H 8.208814 3.061827 4.260696 4.715315 0.000000 36 H 9.947948 2.505960 4.735146 4.531407 1.776323 37 H 9.061606 2.488038 4.899694 4.856965 1.774671 38 H 8.570442 4.032744 2.550152 3.470676 3.470065 39 H 10.370782 4.283731 4.506146 4.628508 3.475040 40 H 13.874473 4.519463 6.127198 4.670323 6.485316 41 H 12.857263 5.782257 6.574380 6.174249 5.530607 42 H 11.835426 4.719743 3.649636 2.548351 6.702733 43 H 6.631408 5.175814 4.582208 5.222793 5.926082 44 H 11.089792 6.855888 4.776306 5.183149 7.044045 45 H 4.584501 6.847602 5.920714 7.007365 6.632523 46 H 4.601720 5.549498 4.321294 5.839606 3.811127 47 H 2.670963 8.961078 7.676637 9.038016 8.127303 48 H 2.672964 8.032905 6.545586 8.189653 6.060269 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088298 4.639655 2.414608 0.000000 40 H 5.007025 6.211945 6.009323 4.953640 0.000000 41 H 4.482189 6.253615 4.750750 2.505188 4.301126 42 H 6.199943 7.012996 4.499764 5.237892 4.202580 43 H 6.851014 5.680484 6.555426 8.257254 9.353653 44 H 7.085197 8.241496 3.659495 4.497563 6.696779 45 H 7.966015 6.713515 7.401190 9.220216 11.194673 46 H 5.503680 4.984928 4.189131 5.838893 9.392132 47 H 9.694877 8.521751 8.734321 10.631879 13.275110 48 H 7.813006 7.251691 6.267117 7.895847 11.816505 41 42 43 44 45 41 H 0.000000 42 H 6.004477 0.000000 43 H 10.426352 7.552415 0.000000 44 H 5.442951 4.163520 9.270922 0.000000 45 H 11.588509 9.305984 2.292161 10.230902 0.000000 46 H 8.328691 7.862782 4.770698 7.345270 4.296478 47 H 13.103764 11.198919 4.726708 11.402260 2.462742 48 H 10.348069 10.056306 6.330307 8.923068 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992151835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448667928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 961. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2812 2610. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 809 242. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000281 -0.000000752 -0.000000533 2 9 0.000000190 -0.000000206 0.000000263 3 9 -0.000000280 0.000000892 0.000000779 4 8 -0.000000148 0.000000392 0.000000176 5 7 0.000000307 -0.000000030 0.000000763 6 7 0.000000067 -0.000000176 -0.000000494 7 7 0.000000098 0.000000197 0.000001080 8 7 0.000000288 0.000000191 0.000001436 9 7 -0.000000101 -0.000000186 -0.000000990 10 6 -0.000000032 0.000000153 0.000000198 11 6 -0.000000070 -0.000000030 -0.000000291 12 6 0.000000208 -0.000000136 0.000000432 13 6 -0.000000092 0.000000321 0.000000326 14 6 -0.000000319 0.000000283 -0.000000534 15 6 -0.000000042 -0.000000314 -0.000000384 16 6 0.000000039 0.000000152 0.000000394 17 6 -0.000000267 0.000000713 0.000000440 18 6 0.000000147 -0.000000501 -0.000000546 19 6 -0.000000046 0.000000338 0.000000518 20 6 -0.000000325 0.000000905 0.000000601 21 6 0.000000477 -0.000000205 0.000001144 22 6 0.000000270 -0.000000806 -0.000000759 23 6 -0.000000182 0.000000720 0.000000636 24 6 0.000000020 -0.000000449 -0.000000695 25 6 0.000000306 0.000000264 0.000001323 26 6 0.000000100 -0.000000725 -0.000000937 27 6 -0.000000115 -0.000000111 -0.000000517 28 6 0.000000064 -0.000000703 -0.000000890 29 6 -0.000000252 -0.000000029 -0.000000680 30 6 -0.000000063 -0.000000329 -0.000000806 31 6 -0.000000126 -0.000000260 -0.000000910 32 1 0.000000010 -0.000000175 -0.000000292 33 1 0.000000236 -0.000000306 0.000000333 34 1 0.000000331 -0.000000409 0.000000361 35 1 -0.000000381 0.000000438 -0.000000541 36 1 -0.000000389 0.000000479 -0.000000432 37 1 -0.000000336 0.000000168 -0.000000850 38 1 -0.000000077 0.000000391 0.000000465 39 1 -0.000000352 0.000000853 0.000000414 40 1 0.000000056 0.000000188 0.000000565 41 1 -0.000000457 0.000001199 0.000000689 42 1 0.000000461 -0.000000328 0.000001108 43 1 0.000000360 -0.000001100 -0.000000783 44 1 0.000000155 0.000000529 0.000001564 45 1 0.000000263 -0.000000991 -0.000001022 46 1 -0.000000173 0.000000132 -0.000000433 47 1 0.000000167 -0.000000888 -0.000001127 48 1 -0.000000275 0.000000247 -0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001564 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000023 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 76 DE= -6.82D-12 DEPred=-1.66D-11 R= 4.10D-01 Trust test= 4.10D-01 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00156 0.00312 0.00365 0.00461 0.00542 Eigenvalues --- 0.00818 0.01009 0.01293 0.01391 0.01512 Eigenvalues --- 0.01815 0.01860 0.01894 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02240 0.02244 0.02254 0.02265 0.02336 Eigenvalues --- 0.02476 0.02494 0.02522 0.02825 0.03988 Eigenvalues --- 0.04731 0.04941 0.05089 0.05517 0.05650 Eigenvalues --- 0.05698 0.05701 0.05901 0.06565 0.06609 Eigenvalues --- 0.07508 0.07957 0.08323 0.09223 0.12418 Eigenvalues --- 0.14662 0.14989 0.15882 0.15928 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16009 0.16011 Eigenvalues --- 0.16022 0.16088 0.16193 0.16543 0.16908 Eigenvalues --- 0.17423 0.19473 0.20340 0.21848 0.22262 Eigenvalues --- 0.22663 0.22814 0.23415 0.23870 0.24067 Eigenvalues --- 0.24560 0.24665 0.24811 0.24996 0.25026 Eigenvalues --- 0.25148 0.25491 0.25871 0.26222 0.27384 Eigenvalues --- 0.27898 0.28897 0.29583 0.31557 0.31907 Eigenvalues --- 0.32880 0.33151 0.34232 0.34439 0.34471 Eigenvalues --- 0.34536 0.34644 0.34737 0.34914 0.35327 Eigenvalues --- 0.35351 0.35391 0.35433 0.35476 0.35533 Eigenvalues --- 0.35569 0.35900 0.36009 0.36060 0.36240 Eigenvalues --- 0.37038 0.41120 0.41707 0.42387 0.42704 Eigenvalues --- 0.42895 0.44738 0.45301 0.45390 0.45955 Eigenvalues --- 0.46479 0.46685 0.47047 0.47439 0.47624 Eigenvalues --- 0.48233 0.49542 0.49686 0.50217 0.52271 Eigenvalues --- 0.52792 0.53819 0.55058 0.56266 0.60580 Eigenvalues --- 0.64543 0.65516 1.26646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-6.92437719D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55692405D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 -0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 -0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92454 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01168 -0.00000 0.00000 0.00000 0.00000 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12872 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95823 0.00000 0.00000 0.00003 0.00003 -2.95820 D90 0.18622 0.00000 0.00000 0.00003 0.00003 0.18625 D91 0.20052 0.00000 0.00000 0.00003 0.00003 0.20055 D92 -2.93822 0.00000 0.00000 0.00003 0.00003 -2.93818 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02616 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.103572D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666339 2.622486 2 9 0 -3.555398 -0.966406 1.769297 3 9 0 -6.962338 -0.892112 -1.447329 4 8 0 -0.771059 0.250103 -1.225937 5 7 0 -2.107288 1.983597 0.748221 6 7 0 1.548477 -1.080828 0.259657 7 7 0 -1.831400 2.689221 -0.369672 8 7 0 -3.692638 3.487776 0.625268 9 7 0 8.589019 0.983228 -1.724631 10 6 0 -1.492579 -0.226754 -0.115883 11 6 0 -0.878226 -1.597556 0.293014 12 6 0 -1.353532 0.788754 1.046292 13 6 0 -2.971504 -0.419544 -0.464816 14 6 0 -0.803506 -2.546903 -0.904044 15 6 0 0.481441 -1.427267 0.908641 16 6 0 -3.932298 -0.775421 0.481627 17 6 0 -3.422678 -0.232982 -1.772409 18 6 0 2.645160 -0.978010 1.082927 19 6 0 -5.275447 -0.939932 0.183829 20 6 0 -4.760321 -0.388435 -2.123519 21 6 0 -3.225108 2.461882 1.316271 22 6 0 2.398285 -1.257580 2.404488 23 6 0 -5.667545 -0.739283 -1.133402 24 6 0 3.930255 -0.573914 0.500099 25 6 0 -2.810315 3.580030 -0.396371 26 6 0 5.129169 -0.655876 1.223944 27 6 0 3.962948 -0.088719 -0.816009 28 6 0 6.328592 -0.255239 0.657050 29 6 0 5.157634 0.313142 -1.393417 30 6 0 6.348406 0.233659 -0.657670 31 6 0 7.583536 0.646735 -1.246546 32 1 0 -1.543337 -2.020636 1.053524 33 1 0 -0.298604 1.051324 1.156142 34 1 0 -1.723739 0.385134 1.987496 35 1 0 -0.125568 -2.143522 -1.657494 36 1 0 -1.792201 -2.676841 -1.352157 37 1 0 -0.433342 -3.525589 -0.587623 38 1 0 -0.968634 1.203502 -1.299703 39 1 0 -2.689897 0.035165 -2.525502 40 1 0 -5.988763 -1.212165 0.953032 41 1 0 -5.102125 -0.241730 -3.142308 42 1 0 -3.647408 2.040625 2.217576 43 1 0 3.080205 -1.234537 3.243037 44 1 0 -2.879192 4.322341 -1.179262 45 1 0 5.130935 -1.048434 2.236098 46 1 0 3.033759 -0.031009 -1.373115 47 1 0 7.253818 -0.322666 1.220354 48 1 0 5.177841 0.690831 -2.410773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559712 4.266599 6.299651 0.000000 5 N 4.998818 3.441240 6.054887 2.947509 0.000000 6 N 2.562494 5.323687 8.682360 3.059185 4.795207 7 N 5.880286 4.572851 6.349317 2.794067 1.350446 8 N 7.090416 4.600801 5.845513 4.737627 2.188837 9 N 9.348664 12.786534 15.666477 9.401979 11.023915 10 C 3.819914 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595658 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952127 4.149414 6.400367 2.815655 4.995524 15 C 1.750866 4.153214 7.826036 2.989774 4.285002 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238441 9.935471 4.302286 5.609715 19 C 6.538955 2.339440 2.347033 4.867560 4.347734 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876636 3.473828 5.731811 4.168590 1.341998 22 C 1.713969 5.994546 10.128738 5.049538 5.792118 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602625 11.069883 5.075486 6.561581 25 C 7.021414 5.090712 6.192243 3.991886 2.086369 26 C 4.708572 8.707211 12.385316 6.452550 7.717476 27 C 4.964608 7.998729 10.972961 4.763786 6.602202 28 C 6.082429 9.971766 13.471557 7.362476 8.728389 29 C 6.284086 9.357185 12.179871 5.931392 7.756038 30 C 6.762600 10.267213 13.381586 7.142127 8.748576 31 C 8.187966 11.652183 14.628424 8.364029 9.983905 32 H 2.799622 2.381622 6.073995 3.308868 4.055260 33 H 3.260592 3.879935 7.413525 2.557238 2.075300 34 H 3.274412 2.286754 6.393146 3.354398 2.058640 35 H 4.394228 4.989211 6.953533 2.516414 5.171826 36 H 4.824113 3.972144 5.470341 3.102526 5.121577 37 H 3.893255 4.674583 7.092397 3.844132 5.910813 38 H 5.154295 4.562742 6.351211 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390487 42 H 5.764208 3.041653 5.746411 4.830852 2.129372 43 H 2.451574 6.802575 11.089160 6.083430 6.594739 44 H 7.967112 6.092791 6.628307 4.585796 3.127419 45 H 4.443003 8.699254 12.642758 6.964583 7.987419 46 H 4.885010 7.359803 10.033392 3.818026 5.915156 47 H 6.789381 10.842273 14.475493 8.408986 9.652568 48 H 7.107213 9.822876 12.280794 6.081734 8.045098 6 7 8 9 10 6 N 0.000000 7 N 5.102244 0.000000 8 N 6.962406 2.256502 0.000000 9 N 7.600458 10.645724 12.752799 0.000000 10 C 3.180958 2.946543 4.380330 10.280600 0.000000 11 C 2.481331 4.441188 5.821676 10.017987 1.556832 12 C 3.540592 2.417661 3.596303 10.323282 1.549594 13 C 4.625190 3.312599 4.120129 11.713266 1.531712 14 C 3.005894 5.362753 6.863179 10.067508 2.545410 15 C 1.296058 4.891707 6.454524 8.858749 2.527377 16 C 5.493764 4.140317 4.272343 12.835256 2.571047 17 C 5.436958 3.610971 4.434611 12.073206 2.543502 18 C 1.375158 5.966424 7.766619 6.859905 4.372918 19 C 6.825799 5.033744 4.722790 14.126718 3.861158 20 C 6.779371 4.596360 4.870399 13.425552 3.838605 21 C 6.037743 2.199207 1.322319 12.288494 3.504495 22 C 2.313810 6.415874 7.923595 7.771488 4.749073 23 C 7.357189 5.201340 4.986101 14.372411 4.327629 24 C 2.446966 6.678414 8.638373 5.392420 5.468737 25 C 6.415063 1.323831 1.353053 11.766582 4.038156 26 C 3.732531 7.885354 9.764862 4.832320 6.769551 27 C 2.823298 6.441322 8.571848 4.834790 5.502000 28 C 4.867137 8.735530 10.697487 3.509378 7.859323 29 C 4.207353 7.452543 9.616688 3.511855 6.793299 30 C 5.060503 8.545289 10.632863 2.592412 7.873155 31 C 6.455622 9.673762 11.778255 1.163095 9.187885 32 H 3.327578 4.928612 5.928364 10.927304 2.141985 33 H 2.959978 2.712983 4.211601 9.343090 2.162661 34 H 3.980184 3.297977 3.919007 10.976819 2.202735 35 H 2.758117 5.284293 7.046027 9.258785 2.814122 36 H 4.037986 5.455405 6.747175 11.013836 2.760630 37 H 3.259193 6.373848 7.828244 10.150133 3.496690 38 H 3.739735 1.953633 4.042724 9.569629 1.929140 39 H 5.192914 3.525426 4.780519 11.346988 2.703412 40 H 7.570205 5.852695 5.241094 14.983369 4.725388 41 H 7.517177 5.193807 5.485481 13.818746 4.710446 42 H 6.369783 3.226828 2.152147 12.899195 3.902476 43 H 3.357138 7.250614 8.661660 7.742301 5.762666 44 H 7.132249 2.102471 2.148144 11.956879 4.873165 45 H 4.091623 8.320710 10.051240 5.636787 7.076575 46 H 2.444203 5.663596 7.849828 5.658017 4.701775 47 H 5.835123 9.702619 11.605968 3.487271 8.848400 48 H 4.841721 7.568958 9.783959 3.491764 7.113578 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395767 3.601159 4.884311 18 C 3.663611 4.371766 5.852718 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396940 5.990149 5.387964 22 C 3.912727 4.484229 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194128 6.515619 24 C 4.920591 5.483940 6.970593 5.317217 3.576232 25 C 5.569166 3.463338 4.003406 6.467172 6.132841 26 C 6.151600 6.644090 8.278204 6.580345 4.721846 27 C 5.190711 5.701148 6.951216 5.363721 4.109382 28 C 7.339793 7.762504 9.368958 7.652161 5.968763 29 C 6.551825 6.969481 8.214743 6.629821 5.495022 30 C 7.515408 7.907685 9.344763 7.677374 6.295498 31 C 8.888672 9.227592 10.637524 8.981041 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610200 34 H 2.741755 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173320 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473931 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960713 2.863731 3.701959 6.235199 5.548602 43 H 4.950111 5.345786 7.143918 5.831278 3.498589 44 H 6.420019 4.446006 4.796293 7.181276 6.979340 45 H 6.339332 6.843919 8.563876 6.879208 4.850098 46 H 4.531410 5.076797 6.085980 4.612413 3.697333 47 H 8.283443 8.680555 10.363705 8.624428 6.868944 48 H 7.015920 7.390516 8.451717 6.966324 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417145 4.103812 6.807889 4.130212 4.723700 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865156 7.703645 1.467805 9.218402 9.079862 25 C 4.582541 4.099699 7.261284 5.181077 4.747029 26 C 9.092607 9.071442 2.508776 10.460332 10.444092 27 C 8.030587 7.448690 2.476563 9.331247 8.825805 28 C 10.275565 10.049380 3.777756 11.633850 11.432992 29 C 9.344925 8.606023 3.756578 10.625774 9.969508 30 C 10.392744 9.845532 4.267535 11.713215 11.222279 31 C 11.731306 11.053831 5.696823 13.035218 12.418191 32 H 2.754045 3.835822 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576214 5.447885 5.721538 34 H 2.914149 4.171972 4.665156 4.198053 5.169110 35 H 4.575886 3.812388 4.067586 5.600031 4.977795 36 H 3.399732 2.967746 5.339085 4.184389 3.826427 37 H 4.577054 4.602294 4.331059 5.543171 5.560888 38 H 3.984041 2.882581 4.847208 5.034264 4.194023 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320360 4.597801 7.070785 3.958580 5.097452 43 H 7.550588 8.273168 2.218366 8.902947 9.538851 44 H 5.463951 4.625815 7.983087 5.940671 5.159619 45 H 9.235524 9.481424 2.741139 10.607374 10.829535 46 H 7.247080 6.471925 2.660819 8.502536 7.838275 47 H 11.219621 11.088383 4.657047 12.587211 12.470980 48 H 9.670084 8.673516 4.626602 10.893236 10.000720 21 22 23 24 25 21 C 0.000000 22 C 6.829434 0.000000 23 C 4.713158 8.822863 0.000000 24 C 7.815460 2.537918 9.737219 0.000000 25 C 2.086972 7.640471 5.231008 7.968324 0.000000 26 C 8.917560 3.035368 11.051383 1.402877 9.143507 27 C 7.919617 3.766432 9.657658 1.403077 7.714460 28 C 9.954422 4.416508 12.138671 2.424502 9.966875 29 C 9.068068 4.950278 10.879324 2.424609 8.669190 30 C 10.025647 5.215752 12.064660 2.800011 9.754417 31 C 11.255646 6.621426 13.323850 4.229328 10.833242 32 H 4.794827 4.236005 4.840827 5.688540 5.922405 33 H 3.252651 3.763326 6.105228 4.577668 3.887587 34 H 2.649064 4.456845 5.153439 5.924505 4.131686 35 H 6.297632 4.863581 5.741086 4.854748 6.446498 36 H 5.964915 5.804038 4.338234 6.371786 6.410813 37 H 6.875215 4.702627 5.954684 5.379265 7.495092 38 H 3.676754 5.578002 5.087420 5.513402 3.139376 39 H 4.575437 7.201776 3.376996 7.304221 4.136879 40 H 4.611763 8.511837 2.163332 9.949846 5.906654 41 H 5.541809 9.383765 2.145451 9.744812 5.234350 42 H 1.080808 6.889376 4.799780 8.197958 3.146937 43 H 7.558632 1.081069 9.793959 2.946645 8.433479 44 H 3.131877 8.475291 5.779018 8.553487 1.081059 45 H 9.109987 2.745811 11.316196 2.163445 9.561173 46 H 7.254014 4.022261 8.733373 2.146481 6.938792 47 H 10.843007 5.084529 13.140599 3.409980 10.914742 48 H 9.361466 5.891433 11.013597 3.410165 8.730173 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127530 8.077195 7.505800 8.383892 33 H 5.690329 4.832174 6.773178 6.067594 6.938389 34 H 6.973453 6.357875 8.186586 7.667401 8.495845 35 H 6.174790 4.652556 7.111885 5.832423 6.968715 36 H 7.656759 6.333054 8.709096 7.565838 8.673109 37 H 6.516022 5.584944 7.613682 6.829653 7.754287 38 H 6.856331 5.120966 7.694564 6.191339 7.408905 39 H 8.699061 6.870084 9.567973 7.933638 9.231420 40 H 11.135136 10.169965 12.358016 11.492369 12.525595 41 H 11.131713 9.360055 12.045605 10.422531 11.726640 42 H 9.235081 8.464884 10.355039 9.672240 10.556916 43 H 2.934252 4.309059 4.265955 5.311094 5.296438 44 H 9.730976 8.148882 10.445553 8.983880 10.106332 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250135 3.316146 0.000000 34 H 9.856613 2.587002 1.779317 0.000000 35 H 8.208818 3.061827 4.260695 4.715315 0.000000 36 H 9.947952 2.505960 4.735146 4.531408 1.776324 37 H 9.061611 2.488038 4.899694 4.856966 1.774671 38 H 8.570438 4.032745 2.550151 3.470676 3.470064 39 H 10.370784 4.283730 4.506146 4.628508 3.475039 40 H 13.874471 4.519463 6.127197 4.670323 6.485316 41 H 12.857265 5.782256 6.574380 6.174249 5.530606 42 H 11.835420 4.719743 3.649637 2.548351 6.702731 43 H 6.631404 5.175815 4.582210 5.222795 5.926081 44 H 11.089783 6.855888 4.776306 5.183149 7.044042 45 H 4.584501 6.847596 5.920743 7.007387 6.632504 46 H 4.601720 5.549504 4.321253 5.839577 3.811159 47 H 2.670963 8.961074 7.676656 9.038031 8.127291 48 H 2.672963 8.032910 6.545555 8.189629 6.060292 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088297 4.639654 2.414610 0.000000 40 H 5.007025 6.211945 6.009323 4.953640 0.000000 41 H 4.482187 6.253614 4.750752 2.505188 4.301126 42 H 6.199941 7.012995 4.499762 5.237889 4.202577 43 H 6.851014 5.680483 6.555427 8.257255 9.353653 44 H 7.085195 8.241494 3.659493 4.497562 6.696781 45 H 7.965997 6.713485 7.401206 9.220219 11.194676 46 H 5.503704 4.984965 4.189100 5.838888 9.392124 47 H 9.694865 8.521732 8.734334 10.631883 13.275113 48 H 7.813026 7.251721 6.267094 7.895845 11.816499 41 42 43 44 45 41 H 0.000000 42 H 6.004474 0.000000 43 H 10.426352 7.552419 0.000000 44 H 5.442952 4.163520 9.270924 0.000000 45 H 11.588509 9.306017 2.292172 10.230936 0.000000 46 H 8.328689 7.862743 4.770691 7.345218 4.296477 47 H 13.103766 11.198943 4.726711 11.402287 2.462743 48 H 10.348069 10.056271 6.330299 8.923019 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993319377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449835300 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1005. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2447 873. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1005. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2237 2104. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000235 -0.000000778 -0.000000560 2 9 0.000000190 -0.000000207 0.000000244 3 9 -0.000000276 0.000000896 0.000000782 4 8 -0.000000143 0.000000370 0.000000232 5 7 0.000000212 -0.000000021 0.000000832 6 7 -0.000000176 -0.000000198 -0.000000462 7 7 0.000000169 0.000000211 0.000000988 8 7 0.000000393 0.000000078 0.000001501 9 7 -0.000000195 -0.000000220 -0.000000948 10 6 -0.000000024 0.000000097 0.000000133 11 6 -0.000000087 0.000000041 -0.000000222 12 6 0.000000250 -0.000000189 0.000000429 13 6 -0.000000141 0.000000334 0.000000316 14 6 -0.000000288 0.000000266 -0.000000561 15 6 0.000000113 -0.000000289 -0.000000493 16 6 0.000000054 0.000000170 0.000000340 17 6 -0.000000217 0.000000709 0.000000526 18 6 0.000000050 -0.000000496 -0.000000714 19 6 0.000000016 0.000000335 0.000000577 20 6 -0.000000296 0.000000911 0.000000582 21 6 0.000000387 -0.000000124 0.000001141 22 6 0.000000258 -0.000000848 -0.000000572 23 6 -0.000000253 0.000000707 0.000000621 24 6 0.000000037 -0.000000438 -0.000000732 25 6 0.000000208 0.000000320 0.000001352 26 6 0.000000230 -0.000000702 -0.000000870 27 6 -0.000000064 -0.000000068 -0.000000680 28 6 0.000000129 -0.000000574 -0.000001146 29 6 0.000000016 -0.000000059 -0.000000549 30 6 -0.000000026 -0.000000296 -0.000000896 31 6 -0.000000315 -0.000000325 -0.000000806 32 1 0.000000029 -0.000000159 -0.000000309 33 1 0.000000260 -0.000000305 0.000000344 34 1 0.000000327 -0.000000397 0.000000345 35 1 -0.000000406 0.000000420 -0.000000515 36 1 -0.000000376 0.000000476 -0.000000433 37 1 -0.000000345 0.000000177 -0.000000852 38 1 -0.000000093 0.000000395 0.000000463 39 1 -0.000000359 0.000000859 0.000000414 40 1 0.000000043 0.000000189 0.000000547 41 1 -0.000000470 0.000001202 0.000000678 42 1 0.000000494 -0.000000315 0.000001055 43 1 0.000000419 -0.000001103 -0.000000697 44 1 0.000000178 0.000000514 0.000001563 45 1 0.000000236 -0.000000974 -0.000000952 46 1 -0.000000204 0.000000089 -0.000000419 47 1 0.000000119 -0.000000867 -0.000001110 48 1 -0.000000298 0.000000186 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001563 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000042 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 77 DE= -4.09D-12 DEPred=-4.10D-12 R= 9.97D-01 Trust test= 9.97D-01 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00123 0.00333 0.00368 0.00482 0.00542 Eigenvalues --- 0.00823 0.01009 0.01318 0.01391 0.01512 Eigenvalues --- 0.01815 0.01863 0.01893 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02240 0.02244 0.02254 0.02265 0.02336 Eigenvalues --- 0.02477 0.02496 0.02524 0.02827 0.03989 Eigenvalues --- 0.04735 0.04941 0.05086 0.05513 0.05650 Eigenvalues --- 0.05699 0.05701 0.05905 0.06574 0.06612 Eigenvalues --- 0.07506 0.07965 0.08331 0.09225 0.12427 Eigenvalues --- 0.14654 0.14989 0.15888 0.15934 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16011 Eigenvalues --- 0.16021 0.16089 0.16199 0.16560 0.16908 Eigenvalues --- 0.17404 0.19460 0.20358 0.21859 0.22280 Eigenvalues --- 0.22664 0.22846 0.23427 0.23860 0.24083 Eigenvalues --- 0.24555 0.24668 0.24810 0.24996 0.25033 Eigenvalues --- 0.25151 0.25496 0.25872 0.26226 0.27404 Eigenvalues --- 0.27903 0.28911 0.29586 0.31599 0.31921 Eigenvalues --- 0.32866 0.33175 0.34234 0.34439 0.34472 Eigenvalues --- 0.34534 0.34640 0.34738 0.34917 0.35325 Eigenvalues --- 0.35351 0.35387 0.35436 0.35475 0.35533 Eigenvalues --- 0.35569 0.35901 0.36014 0.36060 0.36245 Eigenvalues --- 0.37045 0.41115 0.41702 0.42392 0.42750 Eigenvalues --- 0.42885 0.44724 0.45346 0.45405 0.46017 Eigenvalues --- 0.46479 0.46721 0.47027 0.47441 0.47620 Eigenvalues --- 0.48247 0.49531 0.49697 0.50249 0.52306 Eigenvalues --- 0.52789 0.53832 0.55070 0.56270 0.60609 Eigenvalues --- 0.64529 0.65550 1.26586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.99336856D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23056964D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94198 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 -0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17762 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 0.00000 -0.00000 -0.00000 2.07269 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 0.00000 0.00000 -0.00000 -0.00000 2.11032 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A66 2.00544 -0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 0.00001 0.00001 3.12488 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00361 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00001 -0.00001 3.12128 D22 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92454 D67 -0.14732 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 0.00000 0.00000 0.00000 0.00000 3.01168 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12959 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 -0.00001 -0.00001 -3.12477 D87 3.12872 0.00000 0.00000 0.00001 0.00001 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95820 -0.00000 0.00000 -0.00010 -0.00010 -2.95830 D90 0.18625 -0.00000 0.00000 -0.00010 -0.00010 0.18615 D91 0.20055 -0.00000 0.00000 -0.00010 -0.00010 0.20045 D92 -2.93818 -0.00000 0.00000 -0.00010 -0.00010 -2.93829 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12973 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11830 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13129 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00001 0.00001 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00001 0.00001 3.12315 D112 -0.01171 0.00000 0.00000 0.00001 0.00001 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00001 0.00001 3.13298 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000387 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.862104D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748106 -1.666358 2.622474 2 9 0 -3.555400 -0.966427 1.769286 3 9 0 -6.962337 -0.892091 -1.447343 4 8 0 -0.771057 0.250117 -1.225930 5 7 0 -2.107290 1.983589 0.748247 6 7 0 1.548477 -1.080829 0.259651 7 7 0 -1.831403 2.689225 -0.369639 8 7 0 -3.692639 3.487770 0.625313 9 7 0 8.589020 0.983208 -1.724645 10 6 0 -1.492579 -0.226752 -0.115882 11 6 0 -0.878226 -1.597557 0.293001 12 6 0 -1.353534 0.788743 1.046304 13 6 0 -2.971504 -0.419538 -0.464819 14 6 0 -0.803505 -2.546894 -0.904066 15 6 0 0.481441 -1.427275 0.908631 16 6 0 -3.932299 -0.775426 0.481618 17 6 0 -3.422676 -0.232960 -1.772411 18 6 0 2.645159 -0.978012 1.082923 19 6 0 -5.275447 -0.939932 0.183816 20 6 0 -4.760319 -0.388407 -2.123525 21 6 0 -3.225109 2.461868 1.316304 22 6 0 2.398282 -1.257592 2.404482 23 6 0 -5.667544 -0.739267 -1.133413 24 6 0 3.930254 -0.573914 0.500096 25 6 0 -2.810318 3.580035 -0.396327 26 6 0 5.129153 -0.655767 1.223980 27 6 0 3.962965 -0.088828 -0.816052 28 6 0 6.328576 -0.255135 0.657083 29 6 0 5.157651 0.313026 -1.393463 30 6 0 6.348408 0.233650 -0.657679 31 6 0 7.583537 0.646719 -1.246557 32 1 0 -1.543336 -2.020645 1.053506 33 1 0 -0.298606 1.051312 1.156158 34 1 0 -1.723741 0.385111 1.987503 35 1 0 -0.125565 -2.143507 -1.657510 36 1 0 -1.792199 -2.676827 -1.352181 37 1 0 -0.433342 -3.525583 -0.587652 38 1 0 -0.968634 1.203517 -1.299687 39 1 0 -2.689894 0.035197 -2.525499 40 1 0 -5.988765 -1.212175 0.953015 41 1 0 -5.102121 -0.241690 -3.142312 42 1 0 -3.647407 2.040601 2.217605 43 1 0 3.080200 -1.234562 3.243033 44 1 0 -2.879196 4.322354 -1.179210 45 1 0 5.130909 -1.048229 2.236171 46 1 0 3.033788 -0.031198 -1.373185 47 1 0 7.253789 -0.322476 1.220418 48 1 0 5.177871 0.690629 -2.410850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559708 4.266599 6.299652 0.000000 5 N 4.998812 3.441241 6.054885 2.947510 0.000000 6 N 2.562493 5.323687 8.682361 3.059184 4.795207 7 N 5.880281 4.572850 6.349311 2.794068 1.350446 8 N 7.090409 4.600802 5.845512 4.737630 2.188837 9 N 9.348667 12.786539 15.666472 9.401978 11.023929 10 C 3.819912 2.890711 5.668661 1.407197 2.451570 11 C 2.841853 3.121699 6.367330 2.394272 3.813457 12 C 3.595653 2.907153 6.364130 2.406750 1.443829 13 C 4.992137 2.373025 4.137077 2.422745 2.827263 14 C 3.952128 4.149411 6.400370 2.815656 4.995525 15 C 1.750865 4.153214 7.826037 2.989773 4.285002 16 C 5.223333 1.355221 3.593832 3.736430 3.318721 17 C 6.226159 3.619283 3.615152 2.750107 3.605141 18 C 2.538276 6.238442 9.935472 4.302282 5.609711 19 C 6.538955 2.339440 2.347033 4.867560 4.347733 20 C 7.382439 4.115813 2.357923 4.138551 4.572964 21 C 5.876628 3.473830 5.731811 4.168593 1.341998 22 C 1.713969 5.994545 10.128738 5.049533 5.792111 23 C 7.491778 3.597001 1.341043 4.996301 4.861069 24 C 3.977938 7.602626 11.069883 5.075482 6.561581 25 C 7.021408 5.090711 6.192237 3.991889 2.086369 26 C 4.708572 8.707199 12.385311 6.452531 7.717423 27 C 4.964612 7.998747 10.972966 4.763806 6.602267 28 C 6.082431 9.971756 13.471551 7.362459 8.728347 29 C 6.284091 9.357202 12.179873 5.931408 7.756098 30 C 6.762604 10.267217 13.381584 7.142126 8.748585 31 C 8.187969 11.652187 14.628421 8.364027 9.983916 32 H 2.799622 2.381620 6.073998 3.308868 4.055258 33 H 3.260585 3.879936 7.413524 2.557238 2.075300 34 H 3.274406 2.286755 6.393145 3.354397 2.058640 35 H 4.394228 4.989210 6.953535 2.516417 5.171829 36 H 4.824114 3.972141 5.470344 3.102527 5.121578 37 H 3.893257 4.674579 7.092399 3.844134 5.910813 38 H 5.154291 4.562742 6.351209 0.976446 2.469632 39 H 6.420027 4.494167 4.502894 2.327446 3.853968 40 H 6.955487 2.578364 2.609983 5.840426 5.031967 41 H 8.335922 5.200134 2.599297 4.761566 5.390485 42 H 5.764200 3.041656 5.746415 4.830855 2.129372 43 H 2.451572 6.802574 11.089159 6.083427 6.594733 44 H 7.967107 6.092789 6.628301 4.585798 3.127419 45 H 4.443003 8.699231 12.642755 6.964556 7.987325 46 H 4.885016 7.359835 10.033402 3.818071 5.915279 47 H 6.789381 10.842254 14.475484 8.408961 9.652496 48 H 7.107219 9.822902 12.280798 6.081762 8.045198 6 7 8 9 10 6 N 0.000000 7 N 5.102245 0.000000 8 N 6.962406 2.256502 0.000000 9 N 7.600456 10.645739 12.752815 0.000000 10 C 3.180958 2.946543 4.380332 10.280601 0.000000 11 C 2.481331 4.441187 5.821676 10.017983 1.556831 12 C 3.540592 2.417661 3.596302 10.323292 1.549594 13 C 4.625190 3.312597 4.120131 11.713265 1.531712 14 C 3.005894 5.362754 6.863182 10.067497 2.545411 15 C 1.296058 4.891707 6.454523 8.858748 2.527377 16 C 5.493764 4.140315 4.272344 12.835257 2.571047 17 C 5.436958 3.610967 4.434613 12.073202 2.543502 18 C 1.375158 5.966420 7.766614 6.859906 4.372916 19 C 6.825800 5.033740 4.722790 14.126718 3.861158 20 C 6.779372 4.596355 4.870400 13.425546 3.838605 21 C 6.037743 2.199207 1.322319 12.288509 3.504496 22 C 2.313810 6.415867 7.923586 7.771494 4.749070 23 C 7.357190 5.201335 4.986101 14.372408 4.327629 24 C 2.446966 6.678414 8.638371 5.392421 5.468736 25 C 6.415064 1.323831 1.353053 11.766599 4.038157 26 C 3.732539 7.885299 9.764800 4.832320 6.769536 27 C 2.823288 6.441394 8.571922 4.834790 5.502019 28 C 4.867142 8.735484 10.697435 3.509377 7.859310 29 C 4.207345 7.452611 9.616761 3.511854 6.793315 30 C 5.060502 8.545299 10.632873 2.592412 7.873156 31 C 6.455620 9.673775 11.778269 1.163095 9.187886 32 H 3.327577 4.928611 5.928363 10.927301 2.141985 33 H 2.959977 2.712985 4.211601 9.343102 2.162661 34 H 3.980184 3.297977 3.919006 10.976830 2.202735 35 H 2.758117 5.284297 7.046032 9.258772 2.814124 36 H 4.037986 5.455405 6.747178 11.013823 2.760630 37 H 3.259195 6.373849 7.828245 10.150122 3.496690 38 H 3.739735 1.953635 4.042727 9.569633 1.929140 39 H 5.192914 3.525422 4.780520 11.346982 2.703412 40 H 7.570206 5.852691 5.241094 14.983371 4.725388 41 H 7.517178 5.193801 5.485481 13.818738 4.710446 42 H 6.369782 3.226828 2.152147 12.899209 3.902478 43 H 3.357139 7.250611 8.661653 7.742315 5.762664 44 H 7.132250 2.102471 2.148145 11.956897 4.873165 45 H 4.091640 8.320613 10.051127 5.636784 7.076551 46 H 2.444183 5.663735 7.849965 5.658016 4.701814 47 H 5.835131 9.702543 11.605878 3.487270 8.848379 48 H 4.841709 7.569073 9.784081 3.491764 7.113605 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529638 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850289 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853255 4.482002 17 C 3.549969 3.642853 1.395766 3.601163 4.884312 18 C 3.663612 4.371762 5.852717 4.278177 2.216730 19 C 4.447466 4.371912 2.449428 4.874842 5.822767 20 C 4.729936 4.799967 2.439699 4.669318 6.144043 21 C 4.799369 2.524884 3.396942 5.990151 5.387963 22 C 3.912726 4.484223 6.145715 4.781236 2.437343 23 C 5.070393 5.069188 2.796047 5.194131 6.515620 24 C 4.920591 5.483940 6.970592 5.317217 3.576232 25 C 5.569166 3.463338 4.003405 6.467175 6.132841 26 C 6.151608 6.644050 8.278193 6.580377 4.721853 27 C 5.190702 5.701198 6.951229 5.363680 4.109377 28 C 7.339799 7.762473 9.368948 7.652184 5.968767 29 C 6.551816 6.969526 8.214754 6.629784 5.495018 30 C 7.515407 7.907692 9.344763 7.677368 6.295498 31 C 8.888669 9.227601 10.637523 8.981032 7.706235 32 H 1.095328 2.815802 2.628406 2.157864 2.114900 33 H 2.845612 1.092650 3.454757 4.176904 2.610198 34 H 2.741753 1.088957 2.866751 4.219557 3.051481 35 H 2.160799 4.173321 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704251 4.013087 1.093147 2.734701 38 H 3.223484 2.413268 2.709760 3.774833 3.728330 39 H 3.727194 3.887347 2.128965 3.585346 4.897901 40 H 5.167374 5.049529 3.426718 5.667199 6.473933 41 H 5.610797 5.714736 3.426387 5.366733 6.999422 42 H 4.960712 2.863730 3.701963 6.235200 5.548600 43 H 4.950110 5.345781 7.143917 5.831278 3.498588 44 H 6.420019 4.446006 4.796292 7.181279 6.979340 45 H 6.339351 6.843847 8.563859 6.879269 4.850113 46 H 4.531392 5.076891 6.086006 4.612333 3.697322 47 H 8.283453 8.680503 10.363689 8.624467 6.868951 48 H 7.015905 7.390588 8.451735 6.966263 6.128697 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747344 0.000000 19 C 1.385567 2.785569 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417147 4.103814 6.807884 4.130213 4.723702 22 C 6.633712 7.237393 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703644 1.467805 9.218403 9.079861 25 C 4.582539 4.099697 7.261280 5.181074 4.747025 26 C 9.092597 9.071433 2.508777 10.460325 10.444085 27 C 8.030601 7.448697 2.476563 9.331258 8.825809 28 C 10.275556 10.049371 3.777758 11.633843 11.432985 29 C 9.344937 8.606028 3.756579 10.625783 9.969510 30 C 10.392746 9.845528 4.267537 11.713215 11.222276 31 C 11.731307 11.053826 5.696824 13.035218 12.418186 32 H 2.754046 3.835824 4.316415 3.981577 4.806943 33 H 4.122584 4.470535 3.576208 5.447885 5.721537 34 H 2.914149 4.171972 4.665153 4.198053 5.169109 35 H 4.575886 3.812392 4.067587 5.600032 4.977799 36 H 3.399732 2.967749 5.339087 4.184389 3.826431 37 H 4.577052 4.602297 4.331063 5.543171 5.560891 38 H 3.984040 2.882578 4.847205 5.034263 4.194020 39 H 3.353123 1.084445 6.519976 3.869930 2.151206 40 H 2.154534 3.869318 8.638076 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320365 4.597805 7.070779 3.958584 5.097456 43 H 7.550587 8.273166 2.218367 8.902946 9.538850 44 H 5.463949 4.625812 7.983084 5.940666 5.159614 45 H 9.235508 9.481414 2.741143 10.607362 10.829529 46 H 7.247106 6.471941 2.660819 8.502555 7.838285 47 H 11.219605 11.088370 4.657048 12.587198 12.470970 48 H 9.670103 8.673525 4.626602 10.893250 10.000725 21 22 23 24 25 21 C 0.000000 22 C 6.829425 0.000000 23 C 4.713159 8.822863 0.000000 24 C 7.815459 2.537921 9.737219 0.000000 25 C 2.086972 7.640463 5.231004 7.968324 0.000000 26 C 8.917503 3.035364 11.051377 1.402877 9.143446 27 C 7.919684 3.766441 9.657665 1.403077 7.714537 28 C 9.954375 4.416508 12.138664 2.424503 9.966824 29 C 9.068132 4.950288 10.879329 2.424610 8.669265 30 C 10.025656 5.215758 12.064658 2.800012 9.754427 31 C 11.255658 6.621432 13.323847 4.229328 10.833257 32 H 4.794825 4.236005 4.840830 5.688540 5.922404 33 H 3.252651 3.763317 6.105227 4.577667 3.887589 34 H 2.649063 4.456839 5.153438 5.924506 4.131686 35 H 6.297636 4.863582 5.741088 4.854746 6.446503 36 H 5.964917 5.804039 4.338237 6.371785 6.410815 37 H 6.875215 4.702631 5.954686 5.379268 7.495093 38 H 3.676756 5.577997 5.087417 5.513401 3.139379 39 H 4.575439 7.201774 3.376996 7.304218 4.136877 40 H 4.611764 8.511837 2.163332 9.949847 5.906651 41 H 5.541810 9.383764 2.145451 9.744810 5.234346 42 H 1.080808 6.889366 4.799785 8.197956 3.146937 43 H 7.558624 1.081069 9.793958 2.946651 8.433474 44 H 3.131877 8.475283 5.779012 8.553486 1.081059 45 H 9.109883 2.745799 11.316189 2.163447 9.561064 46 H 7.254138 4.022273 8.733386 2.146480 6.938936 47 H 10.842927 5.084525 13.140589 3.409980 10.914655 48 H 9.361573 5.891444 11.013604 3.410166 8.730300 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791125 1.386422 2.428705 0.000000 30 C 2.412112 2.412346 1.402819 1.401991 0.000000 31 C 3.718068 3.719530 2.451961 2.453131 1.429317 32 H 6.812787 6.127521 8.077202 7.505792 8.383891 33 H 5.690279 4.832236 6.773140 6.067649 6.938398 34 H 6.973417 6.357921 8.186559 7.667443 8.495852 35 H 6.174821 4.652509 7.111908 5.832380 6.968706 36 H 7.656788 6.333016 8.709117 7.565801 8.673102 37 H 6.516072 5.584887 7.613720 6.829601 7.754280 38 H 6.856299 5.121008 7.694536 6.191375 7.408908 39 H 8.699052 6.870089 9.567963 7.933641 9.231415 40 H 11.135129 10.169977 12.358010 11.492380 12.525597 41 H 11.131709 9.360056 12.045598 10.422529 11.726635 42 H 9.235026 8.464946 10.354993 9.672300 10.556924 43 H 2.934244 4.309078 4.265954 5.311113 5.296450 44 H 9.730913 8.148962 10.445499 8.983959 10.106343 45 H 1.085615 3.405967 2.134696 3.876593 3.391148 46 H 3.394983 1.084937 3.876566 2.151673 3.401293 47 H 2.150622 3.877025 1.085311 3.410283 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782890 0.000000 33 H 8.250146 3.316144 0.000000 34 H 9.856622 2.586998 1.779317 0.000000 35 H 8.208806 3.061827 4.260697 4.715315 0.000000 36 H 9.947942 2.505961 4.735146 4.531407 1.776323 37 H 9.061601 2.488037 4.899693 4.856963 1.774671 38 H 8.570441 4.032744 2.550153 3.470677 3.470067 39 H 10.370777 4.283732 4.506145 4.628508 3.475044 40 H 13.874472 4.519464 6.127198 4.670324 6.485316 41 H 12.857258 5.782259 6.574379 6.174248 5.530610 42 H 11.835431 4.719742 3.649635 2.548350 6.702734 43 H 6.631417 5.175813 4.582204 5.222791 5.926081 44 H 11.089798 6.855887 4.776307 5.183149 7.044048 45 H 4.584499 6.847615 5.920653 7.007319 6.632564 46 H 4.601719 5.549487 4.321372 5.839659 3.811064 47 H 2.670963 8.961085 7.676593 9.037983 8.127330 48 H 2.672963 8.032895 6.545643 8.189695 6.060222 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812267 0.000000 39 H 3.088302 4.639659 2.414606 0.000000 40 H 5.007025 6.211943 6.009322 4.953640 0.000000 41 H 4.482193 6.253619 4.750748 2.505188 4.301125 42 H 6.199944 7.012995 4.499765 5.237892 4.202582 43 H 6.851014 5.680484 6.555425 8.257253 9.353652 44 H 7.085197 8.241496 3.659496 4.497560 6.696776 45 H 7.966055 6.713579 7.401153 9.220210 11.194665 46 H 5.503631 4.984855 4.189189 5.838901 9.392145 47 H 9.694902 8.521795 8.734290 10.631869 13.275101 48 H 7.812965 7.251635 6.267157 7.895851 11.816515 41 42 43 44 45 41 H 0.000000 42 H 6.004478 0.000000 43 H 10.426352 7.552410 0.000000 44 H 5.442946 4.163520 9.270920 0.000000 45 H 11.588507 9.305915 2.292138 10.230825 0.000000 46 H 8.328694 7.862856 4.770714 7.345368 4.296478 47 H 13.103757 11.198866 4.726702 11.402195 2.462740 48 H 10.348068 10.056369 6.330323 8.923155 4.961919 46 47 48 46 H 0.000000 47 H 4.961857 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864514 0.0631487 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992384086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448900417 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2984 209. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 263 162. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000310 -0.000000698 -0.000000402 2 9 0.000000197 -0.000000225 0.000000347 3 9 -0.000000257 0.000000887 0.000000766 4 8 -0.000000226 0.000000386 0.000000145 5 7 0.000000309 -0.000000089 0.000000646 6 7 0.000000135 -0.000000285 -0.000000521 7 7 0.000000071 0.000000182 0.000001164 8 7 0.000000197 0.000000208 0.000001415 9 7 -0.000000109 -0.000000179 -0.000000983 10 6 -0.000000029 0.000000304 0.000000199 11 6 0.000000037 -0.000000293 -0.000000342 12 6 0.000000172 -0.000000122 0.000000403 13 6 -0.000000018 0.000000303 0.000000440 14 6 -0.000000400 0.000000368 -0.000000477 15 6 -0.000000085 -0.000000209 -0.000000439 16 6 0.000000060 0.000000180 0.000000352 17 6 -0.000000323 0.000000712 0.000000308 18 6 0.000000227 -0.000000448 -0.000000417 19 6 -0.000000157 0.000000334 0.000000426 20 6 -0.000000310 0.000000918 0.000000578 21 6 0.000000544 -0.000000151 0.000001189 22 6 0.000000234 -0.000000822 -0.000000840 23 6 -0.000000155 0.000000713 0.000000745 24 6 0.000000004 -0.000000448 -0.000000675 25 6 0.000000425 0.000000232 0.000001283 26 6 0.000000033 -0.000000758 -0.000000921 27 6 -0.000000131 -0.000000113 -0.000000464 28 6 0.000000048 -0.000000759 -0.000000842 29 6 -0.000000372 0.000000006 -0.000000736 30 6 -0.000000076 -0.000000332 -0.000000764 31 6 0.000000004 -0.000000233 -0.000000985 32 1 -0.000000025 -0.000000207 -0.000000279 33 1 0.000000215 -0.000000263 0.000000329 34 1 0.000000331 -0.000000416 0.000000392 35 1 -0.000000355 0.000000455 -0.000000567 36 1 -0.000000391 0.000000475 -0.000000432 37 1 -0.000000324 0.000000170 -0.000000862 38 1 -0.000000040 0.000000378 0.000000484 39 1 -0.000000351 0.000000848 0.000000404 40 1 0.000000087 0.000000190 0.000000588 41 1 -0.000000447 0.000001197 0.000000695 42 1 0.000000444 -0.000000341 0.000001111 43 1 0.000000351 -0.000001096 -0.000000844 44 1 0.000000117 0.000000537 0.000001578 45 1 0.000000278 -0.000001036 -0.000001056 46 1 -0.000000169 0.000000171 -0.000000448 47 1 0.000000200 -0.000000918 -0.000001100 48 1 -0.000000281 0.000000285 -0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001578 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000070 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 78 DE= 7.37D-11 DEPred=-2.86D-11 R=-2.57D+00 Trust test=-2.57D+00 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00181 0.00304 0.00365 0.00460 0.00541 Eigenvalues --- 0.00817 0.01008 0.01280 0.01394 0.01512 Eigenvalues --- 0.01815 0.01861 0.01894 0.02041 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02173 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02240 0.02244 0.02254 0.02265 0.02340 Eigenvalues --- 0.02473 0.02497 0.02527 0.02825 0.03988 Eigenvalues --- 0.04735 0.04940 0.05086 0.05515 0.05649 Eigenvalues --- 0.05698 0.05701 0.05901 0.06561 0.06582 Eigenvalues --- 0.07504 0.07959 0.08319 0.09223 0.12413 Eigenvalues --- 0.14644 0.14929 0.15877 0.15929 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16011 Eigenvalues --- 0.16020 0.16088 0.16196 0.16547 0.16906 Eigenvalues --- 0.17404 0.19490 0.20354 0.21821 0.22245 Eigenvalues --- 0.22628 0.22797 0.23409 0.23856 0.24067 Eigenvalues --- 0.24553 0.24661 0.24812 0.24996 0.25028 Eigenvalues --- 0.25148 0.25492 0.25870 0.26230 0.27407 Eigenvalues --- 0.27904 0.28890 0.29585 0.31573 0.31908 Eigenvalues --- 0.32868 0.33141 0.34232 0.34437 0.34471 Eigenvalues --- 0.34530 0.34644 0.34733 0.34913 0.35328 Eigenvalues --- 0.35351 0.35387 0.35435 0.35475 0.35533 Eigenvalues --- 0.35570 0.35901 0.36012 0.36059 0.36247 Eigenvalues --- 0.37053 0.41047 0.41701 0.42386 0.42696 Eigenvalues --- 0.42882 0.44696 0.45306 0.45382 0.46023 Eigenvalues --- 0.46480 0.46681 0.47043 0.47440 0.47632 Eigenvalues --- 0.48239 0.49510 0.49692 0.50235 0.52258 Eigenvalues --- 0.52790 0.53839 0.55054 0.56260 0.60584 Eigenvalues --- 0.64513 0.65530 1.26585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-9.87215404D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34815 0.65185 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 -0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 -0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 -0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 0.00000 0.00000 -0.00000 0.00000 2.44919 R11 2.59867 -0.00000 -0.00000 0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 -0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 -0.00000 -0.00000 -0.00000 2.19793 R16 2.94198 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 -0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 -0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 -0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 -0.00000 0.00000 2.06987 R22 2.06481 -0.00000 -0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 -0.00000 0.00000 2.05783 R24 2.63583 0.00000 -0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 -0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 -0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 -0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 -0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 -0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 -0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 -0.00000 0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 -0.00000 0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 -0.00000 0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 -0.00000 0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 -0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 -0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 -0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 -0.00000 0.00000 2.70102 A1 1.56037 -0.00000 -0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 -0.00000 0.00000 -0.00000 2.09053 A4 1.91170 0.00000 -0.00000 0.00000 0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 -0.00000 0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 -0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 -0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 -0.00000 0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 -0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 -0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 -0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 -0.00000 0.00000 -0.00000 1.91841 A22 1.90278 0.00000 -0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 -0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 0.00000 1.95500 A26 1.90753 -0.00000 -0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 -0.00000 0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 -0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 -0.00000 0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 0.00000 1.89956 A34 1.89710 -0.00000 -0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17762 0.00000 -0.00000 0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 -0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 -0.00000 0.00000 -0.00000 2.13190 A43 2.05467 0.00000 -0.00000 0.00000 0.00000 2.05467 A44 2.09660 0.00000 0.00000 -0.00000 0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 0.00000 2.00156 A46 2.07269 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 -0.00000 0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 -0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 -0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 0.00000 1.92817 A55 2.14068 0.00000 -0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 -0.00000 0.00000 -0.00000 2.21432 A57 1.92203 0.00000 -0.00000 0.00000 -0.00000 1.92203 A58 2.11032 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 -0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 -0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 -0.00000 0.00000 2.12766 A63 2.12618 -0.00000 -0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 -0.00000 0.00000 -0.00000 2.08067 A65 2.07633 0.00000 0.00000 -0.00000 0.00000 2.07634 A66 2.00544 -0.00000 -0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 -0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 -0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 -0.00000 0.00000 -0.00000 2.09853 A71 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 -0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 -0.00000 0.00000 2.07157 A74 2.10450 -0.00000 -0.00000 0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 -0.00000 0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 -0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 -0.00000 0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 0.00000 2.10281 A80 2.08956 0.00000 -0.00000 0.00000 0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 -0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 -0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 0.00000 3.14069 A85 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 -0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 -0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12488 0.00000 -0.00001 0.00000 -0.00001 3.12487 D5 -2.84285 -0.00000 0.00000 -0.00000 0.00000 -2.84285 D6 -0.75878 0.00000 0.00000 -0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 -0.00000 0.00000 1.35409 D8 3.00361 -0.00000 -0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 -0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 0.00000 -0.00000 0.00000 -0.00000 -1.01686 D11 1.05958 -0.00000 -0.00000 0.00000 -0.00000 1.05958 D12 3.12965 0.00000 -0.00000 0.00000 -0.00000 3.12965 D13 1.93617 0.00000 -0.00000 0.00000 0.00000 1.93617 D14 -2.27057 -0.00000 -0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 -0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 -0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 -0.00000 0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 -0.00000 0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 -0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 -0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 -0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 -0.00000 0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 -0.00000 0.00000 -0.83183 D35 1.21861 0.00000 0.00000 -0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 -0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 -0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 -0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 -0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 -0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 -0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 -0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 -0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 -0.00000 -0.00000 -0.00000 1.21289 D48 -3.04498 -0.00000 0.00000 -0.00000 0.00000 -3.04498 D49 0.08918 0.00000 0.00000 -0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 -0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 0.00000 2.19176 D54 1.11657 0.00000 -0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 -0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 -0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 -0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 -0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 -0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 -0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 -0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 -0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 -0.00000 0.00000 1.88657 D64 -1.23761 0.00000 -0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 -0.00000 0.00000 -2.23446 D66 0.92454 -0.00000 -0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 0.00000 0.00000 -0.00000 0.00000 -0.14732 D68 3.01168 -0.00000 -0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 0.00000 0.00000 -0.00000 0.00000 -0.00364 D70 3.12959 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 -0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 -0.00000 0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 -0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 -0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 -0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 -0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 -0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 0.00000 0.00368 D86 -3.12477 -0.00000 0.00001 -0.00000 0.00001 -3.12476 D87 3.12872 -0.00000 -0.00000 0.00000 -0.00000 3.12872 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D89 -2.95830 0.00000 0.00006 0.00000 0.00006 -2.95824 D90 0.18615 0.00000 0.00006 0.00000 0.00006 0.18621 D91 0.20045 0.00000 0.00007 0.00000 0.00007 0.20052 D92 -2.93829 0.00000 0.00007 0.00000 0.00007 -2.93822 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 -0.00000 -0.00000 -0.00000 3.13946 D101 -3.12973 -0.00000 0.00000 -0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00001 0.00000 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11830 0.00000 0.00001 0.00000 0.00001 -3.11829 D105 3.13129 -0.00000 -0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 -0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 -0.00000 -0.00000 -0.00000 -0.00753 D108 3.13730 0.00000 -0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 -0.00000 0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 -0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 -0.00001 -0.00000 -0.00001 3.12315 D112 -0.01171 -0.00000 -0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13818 0.00000 0.00000 -0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D119 3.13298 -0.00000 -0.00000 0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 -0.00000 0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 -0.00000 0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.126577D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666342 2.622482 2 9 0 -3.555399 -0.966414 1.769293 3 9 0 -6.962337 -0.892108 -1.447336 4 8 0 -0.771058 0.250109 -1.225934 5 7 0 -2.107291 1.983594 0.748231 6 7 0 1.548477 -1.080828 0.259655 7 7 0 -1.831403 2.689223 -0.369660 8 7 0 -3.692639 3.487775 0.625287 9 7 0 8.589021 0.983217 -1.724637 10 6 0 -1.492579 -0.226752 -0.115882 11 6 0 -0.878225 -1.597556 0.293009 12 6 0 -1.353534 0.788751 1.046297 13 6 0 -2.971504 -0.419542 -0.464817 14 6 0 -0.803505 -2.546899 -0.904052 15 6 0 0.481441 -1.427268 0.908637 16 6 0 -3.932299 -0.775424 0.481623 17 6 0 -3.422677 -0.232974 -1.772410 18 6 0 2.645160 -0.978009 1.082926 19 6 0 -5.275447 -0.939934 0.183823 20 6 0 -4.760320 -0.388426 -2.123522 21 6 0 -3.225110 2.461878 1.316284 22 6 0 2.398284 -1.257582 2.404486 23 6 0 -5.667544 -0.739279 -1.133407 24 6 0 3.930255 -0.573914 0.500098 25 6 0 -2.810317 3.580033 -0.396354 26 6 0 5.129163 -0.655838 1.223956 27 6 0 3.962955 -0.088758 -0.816025 28 6 0 6.328587 -0.255204 0.657061 29 6 0 5.157641 0.313100 -1.393434 30 6 0 6.348408 0.233654 -0.657674 31 6 0 7.583537 0.646726 -1.246551 32 1 0 -1.543336 -2.020639 1.053518 33 1 0 -0.298607 1.051321 1.156149 34 1 0 -1.723741 0.385126 1.987499 35 1 0 -0.125567 -2.143514 -1.657500 36 1 0 -1.792200 -2.676836 -1.352165 37 1 0 -0.433340 -3.525586 -0.587634 38 1 0 -0.968635 1.203509 -1.299697 39 1 0 -2.689895 0.035177 -2.525501 40 1 0 -5.988764 -1.212172 0.953024 41 1 0 -5.102123 -0.241717 -3.142310 42 1 0 -3.647409 2.040617 2.217588 43 1 0 3.080203 -1.234543 3.243036 44 1 0 -2.879195 4.322347 -1.179242 45 1 0 5.130926 -1.048362 2.236124 46 1 0 3.033770 -0.031076 -1.373140 47 1 0 7.253808 -0.322601 1.220376 48 1 0 5.177853 0.690758 -2.410801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559710 4.266599 6.299652 0.000000 5 N 4.998815 3.441240 6.054886 2.947509 0.000000 6 N 2.562493 5.323687 8.682361 3.059185 4.795209 7 N 5.880283 4.572851 6.349315 2.794067 1.350446 8 N 7.090412 4.600803 5.845516 4.737629 2.188837 9 N 9.348665 12.786537 15.666476 9.401980 11.023924 10 C 3.819912 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595655 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149412 6.400368 2.815655 4.995524 15 C 1.750866 4.153215 7.826036 2.989773 4.285002 16 C 5.223333 1.355221 3.593833 3.736430 3.318722 17 C 6.226159 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935472 4.302285 5.609715 19 C 6.538955 2.339440 2.347033 4.867560 4.347734 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876632 3.473830 5.731814 4.168592 1.341998 22 C 1.713969 5.994546 10.128738 5.049536 5.792116 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602626 11.069883 5.075485 6.561584 25 C 7.021410 5.090712 6.192243 3.991888 2.086369 26 C 4.708572 8.707208 12.385314 6.452544 7.717460 27 C 4.964609 7.998736 10.972963 4.763794 6.602228 28 C 6.082430 9.971763 13.471555 7.362471 8.728377 29 C 6.284088 9.357193 12.179872 5.931399 7.756063 30 C 6.762601 10.267216 13.381586 7.142128 8.748583 31 C 8.187967 11.652186 14.628424 8.364030 9.983913 32 H 2.799623 2.381621 6.073996 3.308868 4.055259 33 H 3.260588 3.879935 7.413525 2.557238 2.075300 34 H 3.274409 2.286754 6.393145 3.354398 2.058640 35 H 4.394228 4.989210 6.953532 2.516415 5.171827 36 H 4.824114 3.972142 5.470341 3.102527 5.121577 37 H 3.893257 4.674581 7.092397 3.844132 5.910813 38 H 5.154293 4.562742 6.351211 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390486 42 H 5.764204 3.041656 5.746416 4.830854 2.129372 43 H 2.451573 6.802575 11.089160 6.083428 6.594737 44 H 7.967109 6.092791 6.628307 4.585797 3.127419 45 H 4.443003 8.699247 12.642757 6.964574 7.987388 46 H 4.885013 7.359816 10.033396 3.818043 5.915202 47 H 6.789381 10.842267 14.475490 8.408978 9.652545 48 H 7.107215 9.822886 12.280796 6.081746 8.045137 6 7 8 9 10 6 N 0.000000 7 N 5.102246 0.000000 8 N 6.962408 2.256502 0.000000 9 N 7.600457 10.645734 12.752808 0.000000 10 C 3.180959 2.946543 4.380332 10.280602 0.000000 11 C 2.481331 4.441188 5.821677 10.017985 1.556832 12 C 3.540594 2.417661 3.596303 10.323289 1.549594 13 C 4.625191 3.312598 4.120132 11.713266 1.531712 14 C 3.005893 5.362753 6.863181 10.067503 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493764 4.140316 4.272346 12.835258 2.571047 17 C 5.436958 3.610969 4.434614 12.073205 2.543502 18 C 1.375158 5.966424 7.766618 6.859905 4.372918 19 C 6.825800 5.033742 4.722793 14.126719 3.861158 20 C 6.779371 4.596358 4.870403 13.425551 3.838605 21 C 6.037745 2.199207 1.322319 12.288503 3.504496 22 C 2.313810 6.415871 7.923592 7.771490 4.749072 23 C 7.357190 5.201338 4.986105 14.372411 4.327629 24 C 2.446966 6.678417 8.638374 5.392420 5.468737 25 C 6.415065 1.323830 1.353053 11.766592 4.038157 26 C 3.732534 7.885337 9.764842 4.832320 6.769547 27 C 2.823294 6.441351 8.571877 4.834790 5.502008 28 C 4.867139 8.735517 10.697471 3.509377 7.859319 29 C 4.207350 7.452571 9.616717 3.511854 6.793306 30 C 5.060503 8.545296 10.632870 2.592412 7.873157 31 C 6.455621 9.673771 11.778263 1.163095 9.187887 32 H 3.327577 4.928612 5.928365 10.927303 2.141985 33 H 2.959980 2.712984 4.211601 9.343098 2.162661 34 H 3.980186 3.297977 3.919007 10.976827 2.202735 35 H 2.758116 5.284294 7.046030 9.258779 2.814122 36 H 4.037985 5.455405 6.747178 11.013830 2.760630 37 H 3.259193 6.373848 7.828246 10.150127 3.496690 38 H 3.739736 1.953634 4.042726 9.569633 1.929140 39 H 5.192914 3.525425 4.780522 11.346987 2.703412 40 H 7.570206 5.852693 5.241097 14.983371 4.725388 41 H 7.517177 5.193805 5.485485 13.818744 4.710446 42 H 6.369785 3.226828 2.152147 12.899203 3.902478 43 H 3.357138 7.250613 8.661657 7.742306 5.762665 44 H 7.132251 2.102471 2.148144 11.956890 4.873165 45 H 4.091629 8.320678 10.051201 5.636786 7.076567 46 H 2.444196 5.663648 7.849879 5.658016 4.701790 47 H 5.835126 9.702596 11.605939 3.487270 8.848394 48 H 4.841717 7.569002 9.784006 3.491764 7.113589 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371766 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729934 4.799967 2.439699 4.669315 6.144042 21 C 4.799371 2.524884 3.396943 5.990151 5.387964 22 C 3.912727 4.484227 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483942 6.970593 5.317216 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132841 26 C 6.151603 6.644078 8.278201 6.580356 4.721848 27 C 5.190708 5.701168 6.951222 5.363706 4.109380 28 C 7.339795 7.762496 9.368955 7.652168 5.968764 29 C 6.551822 6.969500 8.214748 6.629807 5.495021 30 C 7.515408 7.907690 9.344764 7.677371 6.295498 31 C 8.888671 9.227598 10.637525 8.981036 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866750 4.219558 3.051482 35 H 2.160799 4.173320 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728330 39 H 3.727193 3.887348 2.128965 3.585343 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473932 41 H 5.610796 5.714736 3.426387 5.366729 6.999421 42 H 4.960714 2.863730 3.701963 6.235201 5.548602 43 H 4.950110 5.345784 7.143918 5.831278 3.498589 44 H 6.420019 4.446006 4.796294 7.181278 6.979340 45 H 6.339338 6.843895 8.563870 6.879229 4.850103 46 H 4.531404 5.076833 6.085990 4.612384 3.697330 47 H 8.283447 8.680539 10.363700 8.624441 6.868946 48 H 7.015915 7.390545 8.451724 6.966301 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417148 4.103815 6.807888 4.130215 4.723703 22 C 6.633713 7.237394 1.373183 7.994898 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218403 9.079862 25 C 4.582541 4.099700 7.261284 5.181078 4.747029 26 C 9.092604 9.071439 2.508776 10.460330 10.444090 27 C 8.030593 7.448693 2.476563 9.331252 8.825807 28 C 10.275563 10.049377 3.777757 11.633848 11.432990 29 C 9.344930 8.606026 3.756578 10.625778 9.969509 30 C 10.392746 9.845531 4.267536 11.713216 11.222278 31 C 11.731307 11.053830 5.696823 13.035219 12.418190 32 H 2.754046 3.835823 4.316415 3.981576 4.806942 33 H 4.122584 4.470535 3.576214 5.447885 5.721538 34 H 2.914149 4.171972 4.665157 4.198053 5.169109 35 H 4.575885 3.812388 4.067587 5.600030 4.977796 36 H 3.399731 2.967747 5.339086 4.184388 3.826428 37 H 4.577053 4.602295 4.331059 5.543171 5.560889 38 H 3.984041 2.882580 4.847207 5.034264 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320365 4.597805 7.070784 3.958585 5.097456 43 H 7.550588 8.273167 2.218366 8.902947 9.538850 44 H 5.463951 4.625816 7.983087 5.940671 5.159619 45 H 9.235519 9.481420 2.741140 10.607370 10.829533 46 H 7.247090 6.471931 2.660819 8.502544 7.838279 47 H 11.219616 11.088379 4.657048 12.587207 12.470977 48 H 9.670092 8.673520 4.626602 10.893242 10.000723 21 22 23 24 25 21 C 0.000000 22 C 6.829430 0.000000 23 C 4.713161 8.822863 0.000000 24 C 7.815462 2.537919 9.737219 0.000000 25 C 2.086972 7.640467 5.231009 7.968326 0.000000 26 C 8.917542 3.035366 11.051381 1.402877 9.143488 27 C 7.919643 3.766435 9.657661 1.403077 7.714490 28 C 9.954408 4.416508 12.138669 2.424502 9.966860 29 C 9.068094 4.950282 10.879327 2.424609 8.669220 30 C 10.025654 5.215754 12.064660 2.800011 9.754424 31 C 11.255654 6.621428 13.323850 4.229328 10.833251 32 H 4.794827 4.236005 4.840828 5.688540 5.922406 33 H 3.252650 3.763323 6.105228 4.577670 3.887588 34 H 2.649063 4.456844 5.153438 5.924508 4.131686 35 H 6.297634 4.863582 5.741085 4.854747 6.446500 36 H 5.964917 5.804039 4.338234 6.371785 6.410815 37 H 6.875217 4.702629 5.954684 5.379265 7.495093 38 H 3.676755 5.578000 5.087419 5.513403 3.139377 39 H 4.575439 7.201775 3.376996 7.304220 4.136879 40 H 4.611766 8.511837 2.163332 9.949847 5.906654 41 H 5.541811 9.383765 2.145451 9.744811 5.234350 42 H 1.080808 6.889372 4.799785 8.197959 3.146937 43 H 7.558629 1.081069 9.793959 2.946647 8.433476 44 H 3.131877 8.475288 5.779018 8.553489 1.081059 45 H 9.109952 2.745807 11.316194 2.163446 9.561136 46 H 7.254061 4.022266 8.733378 2.146481 6.938846 47 H 10.842981 5.084528 13.140596 3.409980 10.914714 48 H 9.361507 5.891437 11.013600 3.410165 8.730222 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812781 6.127527 8.077197 7.505797 8.383891 33 H 5.690315 4.832199 6.773167 6.067617 6.938396 34 H 6.973443 6.357894 8.186579 7.667419 8.495850 35 H 6.174801 4.652538 7.111893 5.832407 6.968711 36 H 7.656768 6.333040 8.709103 7.565824 8.673106 37 H 6.516038 5.584922 7.613693 6.829633 7.754282 38 H 6.856321 5.120983 7.694556 6.191354 7.408908 39 H 8.699058 6.870086 9.567970 7.933640 9.231419 40 H 11.135135 10.169970 12.358015 11.492374 12.525597 41 H 11.131712 9.360055 12.045603 10.422531 11.726639 42 H 9.235064 8.464908 10.355025 9.672264 10.556922 43 H 2.934249 4.309066 4.265955 5.311101 5.296442 44 H 9.730956 8.148913 10.445537 8.983912 10.106340 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250143 3.316145 0.000000 34 H 9.856619 2.587000 1.779317 0.000000 35 H 8.208813 3.061827 4.260696 4.715315 0.000000 36 H 9.947947 2.505960 4.735146 4.531407 1.776323 37 H 9.061604 2.488038 4.899694 4.856965 1.774671 38 H 8.570442 4.032744 2.550152 3.470676 3.470065 39 H 10.370782 4.283731 4.506146 4.628508 3.475040 40 H 13.874473 4.519463 6.127197 4.670323 6.485315 41 H 12.857263 5.782257 6.574380 6.174248 5.530606 42 H 11.835427 4.719744 3.649635 2.548351 6.702733 43 H 6.631408 5.175814 4.582208 5.222794 5.926082 44 H 11.089792 6.855888 4.776306 5.183149 7.044044 45 H 4.584500 6.847602 5.920713 7.007365 6.632525 46 H 4.601719 5.549498 4.321298 5.839609 3.811124 47 H 2.670963 8.961078 7.676637 9.038017 8.127304 48 H 2.672963 8.032905 6.545590 8.189656 6.060266 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088299 4.639655 2.414608 0.000000 40 H 5.007024 6.211944 6.009323 4.953640 0.000000 41 H 4.482189 6.253615 4.750750 2.505188 4.301126 42 H 6.199944 7.012997 4.499764 5.237892 4.202583 43 H 6.851014 5.680484 6.555426 8.257254 9.353653 44 H 7.085197 8.241496 3.659495 4.497563 6.696781 45 H 7.966016 6.713516 7.401189 9.220216 11.194672 46 H 5.503678 4.984924 4.189133 5.838893 9.392132 47 H 9.694877 8.521752 8.734320 10.631878 13.275109 48 H 7.813004 7.251688 6.267119 7.895848 11.816505 41 42 43 44 45 41 H 0.000000 42 H 6.004478 0.000000 43 H 10.426352 7.552416 0.000000 44 H 5.442952 4.163520 9.270922 0.000000 45 H 11.588508 9.305982 2.292161 10.230899 0.000000 46 H 8.328691 7.862785 4.770699 7.345274 4.296478 47 H 13.103763 11.198918 4.726708 11.402257 2.462742 48 H 10.348069 10.056309 6.330307 8.923072 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991626781 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448142950 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3033. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 83. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000282 -0.000000769 -0.000000505 2 9 0.000000195 -0.000000210 0.000000292 3 9 -0.000000271 0.000000894 0.000000782 4 8 -0.000000150 0.000000360 0.000000204 5 7 0.000000195 -0.000000018 0.000000889 6 7 -0.000000101 -0.000000212 -0.000000521 7 7 0.000000194 0.000000229 0.000000960 8 7 0.000000352 0.000000048 0.000001542 9 7 -0.000000215 -0.000000231 -0.000000941 10 6 -0.000000054 0.000000123 0.000000162 11 6 -0.000000084 -0.000000024 -0.000000304 12 6 0.000000204 -0.000000207 0.000000405 13 6 -0.000000092 0.000000341 0.000000310 14 6 -0.000000305 0.000000295 -0.000000551 15 6 0.000000120 -0.000000260 -0.000000467 16 6 0.000000039 0.000000168 0.000000342 17 6 -0.000000244 0.000000710 0.000000480 18 6 0.000000024 -0.000000516 -0.000000650 19 6 -0.000000041 0.000000334 0.000000535 20 6 -0.000000311 0.000000908 0.000000599 21 6 0.000000390 -0.000000122 0.000001123 22 6 0.000000258 -0.000000836 -0.000000568 23 6 -0.000000205 0.000000713 0.000000636 24 6 0.000000113 -0.000000438 -0.000000664 25 6 0.000000257 0.000000306 0.000001315 26 6 0.000000158 -0.000000720 -0.000000862 27 6 -0.000000159 -0.000000106 -0.000000616 28 6 0.000000059 -0.000000653 -0.000000966 29 6 -0.000000108 -0.000000039 -0.000000656 30 6 -0.000000049 -0.000000315 -0.000000841 31 6 -0.000000062 -0.000000234 -0.000000934 32 1 0.000000008 -0.000000180 -0.000000285 33 1 0.000000281 -0.000000287 0.000000336 34 1 0.000000331 -0.000000405 0.000000366 35 1 -0.000000398 0.000000427 -0.000000519 36 1 -0.000000381 0.000000480 -0.000000425 37 1 -0.000000340 0.000000178 -0.000000849 38 1 -0.000000080 0.000000408 0.000000470 39 1 -0.000000358 0.000000853 0.000000414 40 1 0.000000055 0.000000188 0.000000560 41 1 -0.000000464 0.000001200 0.000000683 42 1 0.000000500 -0.000000301 0.000001043 43 1 0.000000380 -0.000001095 -0.000000765 44 1 0.000000164 0.000000527 0.000001559 45 1 0.000000248 -0.000000981 -0.000001016 46 1 -0.000000208 0.000000115 -0.000000434 47 1 0.000000166 -0.000000881 -0.000001107 48 1 -0.000000293 0.000000232 -0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001559 RMS 0.000000540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000016 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 DE= -2.73D-11 DEPred=-5.13D-11 R= 5.32D-01 Trust test= 5.32D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00137 0.00323 0.00367 0.00486 0.00542 Eigenvalues --- 0.00823 0.01010 0.01317 0.01394 0.01512 Eigenvalues --- 0.01814 0.01863 0.01894 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02240 0.02244 0.02254 0.02265 0.02338 Eigenvalues --- 0.02475 0.02500 0.02528 0.02826 0.03987 Eigenvalues --- 0.04736 0.04942 0.05082 0.05511 0.05650 Eigenvalues --- 0.05699 0.05701 0.05903 0.06571 0.06604 Eigenvalues --- 0.07502 0.07965 0.08326 0.09225 0.12423 Eigenvalues --- 0.14646 0.14956 0.15889 0.15937 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16009 0.16011 Eigenvalues --- 0.16018 0.16086 0.16208 0.16559 0.16903 Eigenvalues --- 0.17401 0.19468 0.20353 0.21857 0.22281 Eigenvalues --- 0.22654 0.22845 0.23431 0.23859 0.24083 Eigenvalues --- 0.24550 0.24673 0.24809 0.24996 0.25036 Eigenvalues --- 0.25152 0.25497 0.25870 0.26223 0.27421 Eigenvalues --- 0.27904 0.28921 0.29585 0.31584 0.31919 Eigenvalues --- 0.32866 0.33154 0.34234 0.34436 0.34471 Eigenvalues --- 0.34525 0.34641 0.34736 0.34911 0.35325 Eigenvalues --- 0.35351 0.35382 0.35434 0.35475 0.35532 Eigenvalues --- 0.35569 0.35900 0.36011 0.36060 0.36250 Eigenvalues --- 0.37051 0.41025 0.41693 0.42391 0.42712 Eigenvalues --- 0.42887 0.44720 0.45300 0.45394 0.46017 Eigenvalues --- 0.46479 0.46711 0.47043 0.47441 0.47621 Eigenvalues --- 0.48248 0.49522 0.49695 0.50256 0.52234 Eigenvalues --- 0.52793 0.53835 0.55075 0.56263 0.60597 Eigenvalues --- 0.64480 0.65587 1.26528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.36416918D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.87421 0.12579 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 -0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 -0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 0.00000 0.00000 -0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 -0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 -0.00000 0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 -0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 -0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 -0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 -0.00000 0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 -0.00000 0.00000 2.62468 R35 2.04807 0.00000 -0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 -0.00000 0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 -0.00000 0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 -0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 -0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 -0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 -0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 0.00000 -0.00000 0.00000 1.56037 A2 1.86160 0.00000 -0.00000 0.00000 -0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 -0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 -0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 -0.00000 -0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 -0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 -0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 -0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 0.00000 -0.00000 0.00000 -0.00000 1.92501 A19 1.91059 -0.00000 -0.00000 0.00000 0.00000 1.91059 A20 1.88478 0.00000 -0.00000 0.00000 -0.00000 1.88478 A21 1.91841 0.00000 0.00000 -0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 -0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 -0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 -0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 -0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 0.00000 2.17761 A39 2.08186 0.00000 -0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 0.00000 2.04551 A41 2.15579 0.00000 -0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 -0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 -0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 -0.00000 0.00000 -0.00000 2.00156 A46 2.07270 0.00000 -0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 0.00000 -0.00000 0.00000 -0.00000 2.12185 A51 2.06749 0.00000 -0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 -0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 -0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 0.00000 1.92203 A58 2.11033 0.00000 -0.00000 0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 -0.00000 0.00000 2.25076 A60 2.06930 0.00000 -0.00000 0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 -0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 -0.00000 0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 -0.00000 0.00000 0.00000 2.12206 A68 2.15565 0.00000 0.00000 -0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 0.00000 2.09853 A71 2.07661 0.00000 -0.00000 0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 0.00000 2.10711 A73 2.07157 -0.00000 -0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 0.00000 2.09081 A79 2.10281 -0.00000 -0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 -0.00000 0.00000 0.00000 2.08956 A81 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 0.00000 -0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 -0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 -0.00000 0.00000 3.12487 D5 -2.84285 0.00000 -0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 -0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 -0.00000 0.00000 -0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 -0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 -0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 0.00000 3.12965 D13 1.93617 -0.00000 -0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 -0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 -0.00000 -0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 0.00000 -0.00000 0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 -0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 -0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12615 0.00000 -0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 -0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 -0.00000 0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 -0.00000 0.00000 0.01894 D27 -3.12899 -0.00000 -0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 -0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 -0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 -0.00000 -0.00000 -0.00000 1.23792 D32 -2.99483 -0.00000 -0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 -0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83183 0.00000 -0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 -0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 -0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 -0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 -0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 0.00000 -0.00000 0.00000 0.00000 -3.04498 D49 0.08918 -0.00000 -0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 -0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 -0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 -0.00000 0.00000 -1.04855 D58 3.13723 0.00000 0.00000 -0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 -0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 0.00000 -1.02879 D63 1.88657 -0.00000 -0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 -0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 -0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 -0.00000 -0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 -0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 -0.00000 0.00000 0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 -0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 0.00000 0.01663 D75 0.00258 0.00000 -0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 -0.00000 0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 -0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 -0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 -0.00000 0.00000 3.13549 D84 -0.00693 0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 -0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 -0.00000 -0.00000 -0.00000 -3.12476 D87 3.12872 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00027 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D89 -2.95824 -0.00000 -0.00001 0.00000 -0.00001 -2.95824 D90 0.18621 -0.00000 -0.00001 0.00000 -0.00001 0.18620 D91 0.20052 -0.00000 -0.00001 0.00000 -0.00001 0.20051 D92 -2.93822 -0.00000 -0.00001 -0.00000 -0.00001 -2.93823 D93 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 -0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 -0.00000 0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00000 0.00000 -0.00000 0.02615 D103 0.00902 0.00000 -0.00000 0.00000 -0.00000 0.00902 D104 -3.11829 -0.00000 -0.00000 0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00753 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 -0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 0.00000 -0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 -0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 -0.00000 -3.13817 D115 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.243685D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666341 2.622481 2 9 0 -3.555399 -0.966416 1.769292 3 9 0 -6.962336 -0.892107 -1.447339 4 8 0 -0.771058 0.250112 -1.225933 5 7 0 -2.107292 1.983594 0.748234 6 7 0 1.548478 -1.080828 0.259654 7 7 0 -1.831405 2.689224 -0.369656 8 7 0 -3.692642 3.487774 0.625292 9 7 0 8.589022 0.983212 -1.724639 10 6 0 -1.492580 -0.226751 -0.115882 11 6 0 -0.878225 -1.597555 0.293008 12 6 0 -1.353535 0.788750 1.046299 13 6 0 -2.971504 -0.419541 -0.464818 14 6 0 -0.803504 -2.546897 -0.904054 15 6 0 0.481441 -1.427268 0.908637 16 6 0 -3.932299 -0.775424 0.481622 17 6 0 -3.422677 -0.232972 -1.772411 18 6 0 2.645160 -0.978008 1.082925 19 6 0 -5.275447 -0.939935 0.183821 20 6 0 -4.760319 -0.388424 -2.123523 21 6 0 -3.225111 2.461876 1.316288 22 6 0 2.398284 -1.257580 2.404486 23 6 0 -5.667544 -0.739279 -1.133409 24 6 0 3.930256 -0.573914 0.500097 25 6 0 -2.810320 3.580033 -0.396348 26 6 0 5.129163 -0.655829 1.223959 27 6 0 3.962957 -0.088768 -0.816029 28 6 0 6.328587 -0.255196 0.657063 29 6 0 5.157643 0.313088 -1.393438 30 6 0 6.348409 0.233651 -0.657675 31 6 0 7.583539 0.646722 -1.246552 32 1 0 -1.543336 -2.020639 1.053516 33 1 0 -0.298608 1.051321 1.156151 34 1 0 -1.723742 0.385124 1.987500 35 1 0 -0.125566 -2.143512 -1.657501 36 1 0 -1.792199 -2.676834 -1.352167 37 1 0 -0.433339 -3.525584 -0.587637 38 1 0 -0.968635 1.203511 -1.299695 39 1 0 -2.689895 0.035180 -2.525501 40 1 0 -5.988764 -1.212173 0.953022 41 1 0 -5.102122 -0.241714 -3.142311 42 1 0 -3.647410 2.040614 2.217591 43 1 0 3.080203 -1.234542 3.243036 44 1 0 -2.879199 4.322348 -1.179236 45 1 0 5.130924 -1.048344 2.236130 46 1 0 3.033774 -0.031093 -1.373147 47 1 0 7.253806 -0.322586 1.220381 48 1 0 5.177857 0.690738 -2.410809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559709 4.266599 6.299652 0.000000 5 N 4.998813 3.441240 6.054886 2.947510 0.000000 6 N 2.562493 5.323688 8.682361 3.059185 4.795210 7 N 5.880282 4.572850 6.349314 2.794067 1.350446 8 N 7.090410 4.600802 5.845516 4.737630 2.188836 9 N 9.348665 12.786539 15.666476 9.401981 11.023929 10 C 3.819912 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595653 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952129 4.149412 6.400367 2.815655 4.995524 15 C 1.750866 4.153215 7.826036 2.989773 4.285003 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226159 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238443 9.935472 4.302284 5.609715 19 C 6.538955 2.339440 2.347033 4.867560 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876630 3.473829 5.731814 4.168592 1.341998 22 C 1.713969 5.994547 10.128738 5.049535 5.792115 23 C 7.491777 3.597001 1.341043 4.996301 4.861070 24 C 3.977937 7.602627 11.069883 5.075485 6.561585 25 C 7.021408 5.090711 6.192242 3.991888 2.086369 26 C 4.708572 8.707208 12.385314 6.452543 7.717457 27 C 4.964610 7.998739 10.972964 4.763797 6.602236 28 C 6.082430 9.971763 13.471555 7.362470 8.728376 29 C 6.284088 9.357195 12.179873 5.931402 7.756071 30 C 6.762602 10.267217 13.381586 7.142129 8.748586 31 C 8.187967 11.652187 14.628424 8.364031 9.983917 32 H 2.799623 2.381622 6.073996 3.308868 4.055259 33 H 3.260586 3.879935 7.413525 2.557238 2.075300 34 H 3.274407 2.286754 6.393146 3.354398 2.058640 35 H 4.394229 4.989210 6.953532 2.516415 5.171827 36 H 4.824115 3.972142 5.470341 3.102527 5.121577 37 H 3.893258 4.674581 7.092397 3.844133 5.910813 38 H 5.154291 4.562742 6.351210 0.976446 2.469632 39 H 6.420027 4.494167 4.502894 2.327446 3.853969 40 H 6.955487 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599297 4.761566 5.390486 42 H 5.764201 3.041656 5.746416 4.830854 2.129372 43 H 2.451573 6.802575 11.089160 6.083427 6.594736 44 H 7.967107 6.092790 6.628306 4.585798 3.127419 45 H 4.443003 8.699245 12.642757 6.964572 7.987381 46 H 4.885013 7.359820 10.033397 3.818048 5.915216 47 H 6.789380 10.842267 14.475490 8.408977 9.652541 48 H 7.107216 9.822890 12.280797 6.081749 8.045149 6 7 8 9 10 6 N 0.000000 7 N 5.102247 0.000000 8 N 6.962409 2.256502 0.000000 9 N 7.600457 10.645740 12.752814 0.000000 10 C 3.180959 2.946543 4.380332 10.280603 0.000000 11 C 2.481331 4.441188 5.821677 10.017985 1.556832 12 C 3.540595 2.417661 3.596303 10.323292 1.549594 13 C 4.625191 3.312598 4.120132 11.713267 1.531712 14 C 3.005893 5.362753 6.863181 10.067501 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493765 4.140316 4.272345 12.835259 2.571047 17 C 5.436959 3.610969 4.434615 12.073206 2.543502 18 C 1.375158 5.966425 7.766619 6.859905 4.372918 19 C 6.825800 5.033741 4.722793 14.126720 3.861158 20 C 6.779371 4.596358 4.870403 13.425551 3.838605 21 C 6.037746 2.199207 1.322319 12.288508 3.504496 22 C 2.313810 6.415871 7.923591 7.771491 4.749071 23 C 7.357190 5.201337 4.986104 14.372411 4.327629 24 C 2.446966 6.678419 8.638376 5.392421 5.468738 25 C 6.415067 1.323830 1.353053 11.766599 4.038157 26 C 3.732535 7.885334 9.764839 4.832320 6.769546 27 C 2.823293 6.441360 8.571887 4.834790 5.502011 28 C 4.867139 8.735516 10.697469 3.509377 7.859319 29 C 4.207350 7.452581 9.616727 3.511854 6.793309 30 C 5.060503 8.545300 10.632874 2.592412 7.873158 31 C 6.455621 9.673775 11.778269 1.163095 9.187888 32 H 3.327577 4.928612 5.928364 10.927303 2.141985 33 H 2.959981 2.712984 4.211601 9.343102 2.162661 34 H 3.980187 3.297977 3.919007 10.976830 2.202735 35 H 2.758116 5.284294 7.046030 9.258778 2.814123 36 H 4.037985 5.455405 6.747178 11.013829 2.760630 37 H 3.259192 6.373848 7.828246 10.150124 3.496690 38 H 3.739736 1.953634 4.042727 9.569635 1.929140 39 H 5.192914 3.525425 4.780522 11.346987 2.703412 40 H 7.570206 5.852693 5.241096 14.983372 4.725388 41 H 7.517177 5.193804 5.485485 13.818743 4.710446 42 H 6.369786 3.226828 2.152147 12.899208 3.902478 43 H 3.357138 7.250612 8.661655 7.742307 5.762665 44 H 7.132253 2.102471 2.148145 11.956897 4.873165 45 H 4.091630 8.320671 10.051193 5.636786 7.076565 46 H 2.444194 5.663664 7.849894 5.658016 4.701794 47 H 5.835127 9.702592 11.605934 3.487270 8.848392 48 H 4.841716 7.569017 9.784021 3.491764 7.113593 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853254 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371766 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729934 4.799967 2.439699 4.669315 6.144042 21 C 4.799370 2.524884 3.396943 5.990151 5.387964 22 C 3.912727 4.484227 6.145716 4.781236 2.437343 23 C 5.070392 5.069188 2.796047 5.194128 6.515620 24 C 4.920591 5.483944 6.970594 5.317216 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132841 26 C 6.151603 6.644076 8.278200 6.580358 4.721849 27 C 5.190707 5.701174 6.951223 5.363701 4.109380 28 C 7.339796 7.762495 9.368955 7.652169 5.968764 29 C 6.551822 6.969506 8.214750 6.629803 5.495021 30 C 7.515408 7.907693 9.344765 7.677370 6.295498 31 C 8.888671 9.227601 10.637526 8.981035 7.706235 32 H 1.095328 2.815803 2.628406 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176905 2.610200 34 H 2.741754 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173320 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728330 39 H 3.727193 3.887348 2.128965 3.585343 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473932 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701963 6.235200 5.548602 43 H 4.950110 5.345783 7.143917 5.831278 3.498589 44 H 6.420019 4.446006 4.796293 7.181278 6.979341 45 H 6.339340 6.843890 8.563869 6.879234 4.850104 46 H 4.531402 5.076843 6.085993 4.612376 3.697329 47 H 8.283447 8.680536 10.363699 8.624444 6.868947 48 H 7.015913 7.390554 8.451727 6.966295 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417147 4.103815 6.807889 4.130215 4.723704 22 C 6.633713 7.237393 1.373183 7.994898 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865158 7.703645 1.467805 9.218404 9.079862 25 C 4.582540 4.099700 7.261285 5.181077 4.747029 26 C 9.092604 9.071438 2.508776 10.460330 10.444089 27 C 8.030595 7.448694 2.476563 9.331253 8.825808 28 C 10.275563 10.049377 3.777757 11.633848 11.432990 29 C 9.344932 8.606027 3.756578 10.625780 9.969510 30 C 10.392747 9.845531 4.267536 11.713217 11.222279 31 C 11.731308 11.053830 5.696823 13.035220 12.418190 32 H 2.754046 3.835823 4.316415 3.981576 4.806942 33 H 4.122584 4.470535 3.576214 5.447885 5.721538 34 H 2.914149 4.171972 4.665157 4.198053 5.169109 35 H 4.575885 3.812388 4.067587 5.600030 4.977795 36 H 3.399731 2.967747 5.339086 4.184387 3.826428 37 H 4.577053 4.602295 4.331059 5.543170 5.560888 38 H 3.984041 2.882580 4.847208 5.034264 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638076 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320364 4.597805 7.070784 3.958585 5.097457 43 H 7.550588 8.273166 2.218366 8.902947 9.538850 44 H 5.463950 4.625816 7.983088 5.940669 5.159619 45 H 9.235518 9.481420 2.741141 10.607369 10.829532 46 H 7.247093 6.471933 2.660819 8.502546 7.838280 47 H 11.219616 11.088378 4.657048 12.587206 12.470976 48 H 9.670095 8.673521 4.626602 10.893244 10.000724 21 22 23 24 25 21 C 0.000000 22 C 6.829429 0.000000 23 C 4.713161 8.822863 0.000000 24 C 7.815463 2.537919 9.737219 0.000000 25 C 2.086972 7.640467 5.231008 7.968328 0.000000 26 C 8.917539 3.035366 11.051381 1.402877 9.143484 27 C 7.919652 3.766436 9.657662 1.403077 7.714500 28 C 9.954406 4.416508 12.138669 2.424502 9.966859 29 C 9.068103 4.950282 10.879328 2.424609 8.669231 30 C 10.025658 5.215754 12.064661 2.800012 9.754429 31 C 11.255659 6.621429 13.323850 4.229328 10.833257 32 H 4.794827 4.236005 4.840828 5.688540 5.922405 33 H 3.252650 3.763321 6.105228 4.577672 3.887588 34 H 2.649063 4.456843 5.153439 5.924509 4.131686 35 H 6.297634 4.863582 5.741085 4.854746 6.446501 36 H 5.964917 5.804039 4.338234 6.371785 6.410815 37 H 6.875216 4.702630 5.954684 5.379264 7.495093 38 H 3.676756 5.577999 5.087419 5.513404 3.139378 39 H 4.575440 7.201775 3.376996 7.304220 4.136880 40 H 4.611765 8.511838 2.163332 9.949848 5.906653 41 H 5.541812 9.383764 2.145451 9.744811 5.234350 42 H 1.080808 6.889371 4.799786 8.197961 3.146937 43 H 7.558627 1.081069 9.793959 2.946647 8.433475 44 H 3.131877 8.475287 5.779017 8.553491 1.081059 45 H 9.109944 2.745806 11.316193 2.163446 9.561128 46 H 7.254074 4.022267 8.733380 2.146481 6.938861 47 H 10.842977 5.084527 13.140595 3.409980 10.914710 48 H 9.361520 5.891438 11.013601 3.410166 8.730238 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812781 6.127526 8.077198 7.505797 8.383891 33 H 5.690312 4.832207 6.773166 6.067624 6.938399 34 H 6.973441 6.357900 8.186578 7.667424 8.495853 35 H 6.174803 4.652534 7.111894 5.832402 6.968710 36 H 7.656770 6.333036 8.709104 7.565821 8.673104 37 H 6.516042 5.584916 7.613695 6.829627 7.754280 38 H 6.856319 5.120988 7.694555 6.191359 7.408910 39 H 8.699057 6.870087 9.567969 7.933640 9.231419 40 H 11.135135 10.169972 12.358015 11.492376 12.525598 41 H 11.131711 9.360055 12.045602 10.422531 11.726639 42 H 9.235060 8.464916 10.355023 9.672272 10.556925 43 H 2.934248 4.309067 4.265955 5.311103 5.296443 44 H 9.730953 8.148923 10.445536 8.983923 10.106345 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250146 3.316145 0.000000 34 H 9.856622 2.587000 1.779317 0.000000 35 H 8.208811 3.061827 4.260697 4.715315 0.000000 36 H 9.947946 2.505960 4.735146 4.531407 1.776323 37 H 9.061602 2.488038 4.899694 4.856965 1.774671 38 H 8.570444 4.032744 2.550152 3.470676 3.470065 39 H 10.370782 4.283731 4.506146 4.628508 3.475040 40 H 13.874474 4.519464 6.127198 4.670323 6.485315 41 H 12.857263 5.782258 6.574379 6.174249 5.530606 42 H 11.835432 4.719743 3.649635 2.548350 6.702733 43 H 6.631409 5.175814 4.582207 5.222793 5.926082 44 H 11.089798 6.855888 4.776306 5.183149 7.044045 45 H 4.584500 6.847604 5.920706 7.007360 6.632530 46 H 4.601719 5.549497 4.321311 5.839618 3.811115 47 H 2.670963 8.961079 7.676633 9.038014 8.127307 48 H 2.672963 8.032904 6.545600 8.189663 6.060259 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812267 0.000000 39 H 3.088299 4.639655 2.414608 0.000000 40 H 5.007024 6.211944 6.009323 4.953640 0.000000 41 H 4.482189 6.253615 4.750750 2.505188 4.301126 42 H 6.199943 7.012996 4.499764 5.237893 4.202582 43 H 6.851014 5.680484 6.555425 8.257253 9.353653 44 H 7.085197 8.241496 3.659495 4.497563 6.696779 45 H 7.966021 6.713524 7.401184 9.220215 11.194672 46 H 5.503671 4.984913 4.189143 5.838894 9.392135 47 H 9.694880 8.521756 8.734317 10.631877 13.275109 48 H 7.812998 7.251679 6.267127 7.895849 11.816508 41 42 43 44 45 41 H 0.000000 42 H 6.004479 0.000000 43 H 10.426351 7.552414 0.000000 44 H 5.442951 4.163520 9.270921 0.000000 45 H 11.588508 9.305974 2.292158 10.230891 0.000000 46 H 8.328691 7.862798 4.770701 7.345290 4.296478 47 H 13.103763 11.198913 4.726707 11.402252 2.462742 48 H 10.348069 10.056321 6.330309 8.923089 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631487 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991145959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4447662139 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3100 1654. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000254 -0.000000757 -0.000000516 2 9 0.000000193 -0.000000210 0.000000286 3 9 -0.000000272 0.000000893 0.000000780 4 8 -0.000000149 0.000000364 0.000000183 5 7 0.000000270 -0.000000069 0.000000879 6 7 -0.000000034 -0.000000211 -0.000000468 7 7 0.000000159 0.000000223 0.000000972 8 7 0.000000352 0.000000090 0.000001468 9 7 -0.000000192 -0.000000217 -0.000000949 10 6 -0.000000034 0.000000136 0.000000190 11 6 -0.000000061 -0.000000037 -0.000000287 12 6 0.000000226 -0.000000199 0.000000407 13 6 -0.000000079 0.000000338 0.000000334 14 6 -0.000000316 0.000000295 -0.000000536 15 6 0.000000050 -0.000000276 -0.000000452 16 6 0.000000024 0.000000161 0.000000372 17 6 -0.000000264 0.000000713 0.000000438 18 6 0.000000094 -0.000000496 -0.000000635 19 6 -0.000000050 0.000000337 0.000000520 20 6 -0.000000329 0.000000906 0.000000596 21 6 0.000000397 -0.000000101 0.000001101 22 6 0.000000259 -0.000000826 -0.000000676 23 6 -0.000000190 0.000000714 0.000000647 24 6 0.000000052 -0.000000442 -0.000000692 25 6 0.000000231 0.000000321 0.000001358 26 6 0.000000102 -0.000000735 -0.000000905 27 6 -0.000000141 -0.000000101 -0.000000552 28 6 0.000000066 -0.000000714 -0.000000873 29 6 -0.000000258 -0.000000025 -0.000000685 30 6 -0.000000118 -0.000000336 -0.000000809 31 6 0.000000060 -0.000000199 -0.000000995 32 1 0.000000010 -0.000000178 -0.000000290 33 1 0.000000254 -0.000000290 0.000000332 34 1 0.000000327 -0.000000406 0.000000367 35 1 -0.000000387 0.000000432 -0.000000532 36 1 -0.000000385 0.000000478 -0.000000428 37 1 -0.000000339 0.000000175 -0.000000852 38 1 -0.000000081 0.000000403 0.000000474 39 1 -0.000000347 0.000000854 0.000000411 40 1 0.000000062 0.000000190 0.000000563 41 1 -0.000000459 0.000001198 0.000000685 42 1 0.000000485 -0.000000316 0.000001076 43 1 0.000000390 -0.000001095 -0.000000756 44 1 0.000000163 0.000000516 0.000001570 45 1 0.000000264 -0.000001000 -0.000001009 46 1 -0.000000179 0.000000133 -0.000000429 47 1 0.000000195 -0.000000891 -0.000001114 48 1 -0.000000276 0.000000254 -0.000000568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001570 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000022 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 80 DE= -1.64D-11 DEPred=-1.24D-12 R= 1.32D+01 Trust test= 1.32D+01 RLast= 1.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00159 0.00311 0.00366 0.00470 0.00541 Eigenvalues --- 0.00819 0.01009 0.01298 0.01392 0.01512 Eigenvalues --- 0.01815 0.01861 0.01894 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02173 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02240 0.02244 0.02254 0.02265 0.02338 Eigenvalues --- 0.02475 0.02497 0.02527 0.02826 0.03988 Eigenvalues --- 0.04737 0.04942 0.05085 0.05514 0.05650 Eigenvalues --- 0.05698 0.05701 0.05903 0.06566 0.06598 Eigenvalues --- 0.07508 0.07957 0.08322 0.09222 0.12424 Eigenvalues --- 0.14648 0.14967 0.15882 0.15930 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16010 Eigenvalues --- 0.16026 0.16087 0.16200 0.16551 0.16903 Eigenvalues --- 0.17404 0.19480 0.20363 0.21845 0.22262 Eigenvalues --- 0.22650 0.22815 0.23418 0.23868 0.24079 Eigenvalues --- 0.24556 0.24682 0.24815 0.24996 0.25030 Eigenvalues --- 0.25153 0.25495 0.25871 0.26223 0.27404 Eigenvalues --- 0.27900 0.28907 0.29584 0.31575 0.31909 Eigenvalues --- 0.32880 0.33152 0.34233 0.34437 0.34471 Eigenvalues --- 0.34525 0.34642 0.34735 0.34913 0.35325 Eigenvalues --- 0.35351 0.35385 0.35435 0.35475 0.35532 Eigenvalues --- 0.35570 0.35898 0.36011 0.36055 0.36247 Eigenvalues --- 0.37052 0.41029 0.41700 0.42393 0.42718 Eigenvalues --- 0.42881 0.44696 0.45318 0.45388 0.46011 Eigenvalues --- 0.46484 0.46712 0.47060 0.47443 0.47625 Eigenvalues --- 0.48242 0.49527 0.49689 0.50223 0.52232 Eigenvalues --- 0.52794 0.53830 0.55061 0.56263 0.60610 Eigenvalues --- 0.64497 0.65560 1.26557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-9.26798314D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58547188D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 0.00000 0.00000 -0.83183 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04498 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00000 1.88657 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92454 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01168 -0.00000 0.00000 0.00000 0.00000 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95824 0.00000 0.00000 0.00004 0.00004 -2.95820 D90 0.18620 0.00000 0.00000 0.00004 0.00004 0.18625 D91 0.20051 0.00000 0.00000 0.00004 0.00004 0.20055 D92 -2.93823 0.00000 0.00000 0.00004 0.00004 -2.93818 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.952076D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666337 2.622486 2 9 0 -3.555398 -0.966406 1.769297 3 9 0 -6.962338 -0.892113 -1.447331 4 8 0 -0.771059 0.250104 -1.225936 5 7 0 -2.107289 1.983597 0.748222 6 7 0 1.548477 -1.080828 0.259656 7 7 0 -1.831401 2.689221 -0.369671 8 7 0 -3.692639 3.487775 0.625270 9 7 0 8.589019 0.983226 -1.724632 10 6 0 -1.492579 -0.226753 -0.115882 11 6 0 -0.878226 -1.597556 0.293014 12 6 0 -1.353533 0.788754 1.046293 13 6 0 -2.971504 -0.419544 -0.464816 14 6 0 -0.803506 -2.546902 -0.904044 15 6 0 0.481441 -1.427267 0.908641 16 6 0 -3.932299 -0.775421 0.481627 17 6 0 -3.422678 -0.232982 -1.772410 18 6 0 2.645160 -0.978009 1.082927 19 6 0 -5.275447 -0.939932 0.183828 20 6 0 -4.760321 -0.388434 -2.123520 21 6 0 -3.225109 2.461882 1.316272 22 6 0 2.398285 -1.257579 2.404488 23 6 0 -5.667545 -0.739283 -1.133403 24 6 0 3.930255 -0.573914 0.500099 25 6 0 -2.810316 3.580030 -0.396369 26 6 0 5.129169 -0.655875 1.223944 27 6 0 3.962948 -0.088720 -0.816010 28 6 0 6.328592 -0.255239 0.657050 29 6 0 5.157634 0.313140 -1.393418 30 6 0 6.348407 0.233658 -0.657671 31 6 0 7.583536 0.646733 -1.246547 32 1 0 -1.543336 -2.020636 1.053524 33 1 0 -0.298605 1.051324 1.156142 34 1 0 -1.723739 0.385133 1.987497 35 1 0 -0.125568 -2.143521 -1.657494 36 1 0 -1.792201 -2.676841 -1.352156 37 1 0 -0.433341 -3.525589 -0.587623 38 1 0 -0.968634 1.203503 -1.299702 39 1 0 -2.689896 0.035166 -2.525502 40 1 0 -5.988764 -1.212166 0.953030 41 1 0 -5.102124 -0.241730 -3.142309 42 1 0 -3.647409 2.040624 2.217577 43 1 0 3.080205 -1.234535 3.243037 44 1 0 -2.879194 4.322341 -1.179260 45 1 0 5.130935 -1.048432 2.236099 46 1 0 3.033760 -0.031012 -1.373116 47 1 0 7.253818 -0.322665 1.220354 48 1 0 5.177842 0.690828 -2.410775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559711 4.266599 6.299651 0.000000 5 N 4.998817 3.441239 6.054887 2.947509 0.000000 6 N 2.562494 5.323687 8.682360 3.059185 4.795208 7 N 5.880285 4.572850 6.349316 2.794067 1.350446 8 N 7.090414 4.600800 5.845513 4.737627 2.188837 9 N 9.348664 12.786535 15.666477 9.401980 11.023918 10 C 3.819914 2.890711 5.668661 1.407197 2.451569 11 C 2.841854 3.121701 6.367328 2.394272 3.813458 12 C 3.595657 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149414 6.400367 2.815655 4.995524 15 C 1.750866 4.153215 7.826036 2.989774 4.285003 16 C 5.223334 1.355221 3.593833 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935471 4.302285 5.609715 19 C 6.538955 2.339440 2.347034 4.867559 4.347733 20 C 7.382438 4.115813 2.357923 4.138550 4.572965 21 C 5.876635 3.473827 5.731811 4.168591 1.341998 22 C 1.713969 5.994547 10.128738 5.049537 5.792118 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602626 11.069883 5.075485 6.561583 25 C 7.021412 5.090711 6.192242 3.991887 2.086369 26 C 4.708572 8.707212 12.385316 6.452549 7.717477 27 C 4.964608 7.998730 10.972961 4.763787 6.602204 28 C 6.082429 9.971766 13.471557 7.362476 8.728390 29 C 6.284086 9.357186 12.179871 5.931393 7.756040 30 C 6.762600 10.267214 13.381586 7.142128 8.748578 31 C 8.187966 11.652184 14.628424 8.364030 9.983907 32 H 2.799623 2.381623 6.073995 3.308868 4.055260 33 H 3.260591 3.879935 7.413525 2.557238 2.075299 34 H 3.274411 2.286754 6.393146 3.354398 2.058640 35 H 4.394228 4.989211 6.953532 2.516414 5.171826 36 H 4.824113 3.972144 5.470341 3.102526 5.121577 37 H 3.893256 4.674583 7.092397 3.844132 5.910813 38 H 5.154294 4.562742 6.351211 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390487 42 H 5.764207 3.041652 5.746411 4.830853 2.129372 43 H 2.451574 6.802576 11.089160 6.083429 6.594738 44 H 7.967111 6.092790 6.628307 4.585797 3.127420 45 H 4.443003 8.699254 12.642758 6.964583 7.987419 46 H 4.885011 7.359805 10.033392 3.818027 5.915159 47 H 6.789381 10.842273 14.475493 8.408986 9.652568 48 H 7.107214 9.822877 12.280794 6.081735 8.045101 6 7 8 9 10 6 N 0.000000 7 N 5.102245 0.000000 8 N 6.962407 2.256502 0.000000 9 N 7.600458 10.645727 12.752801 0.000000 10 C 3.180958 2.946543 4.380330 10.280601 0.000000 11 C 2.481331 4.441188 5.821676 10.017987 1.556832 12 C 3.540593 2.417661 3.596303 10.323284 1.549594 13 C 4.625190 3.312599 4.120130 11.713266 1.531712 14 C 3.005893 5.362753 6.863179 10.067507 2.545410 15 C 1.296058 4.891707 6.454524 8.858749 2.527377 16 C 5.493764 4.140317 4.272343 12.835257 2.571047 17 C 5.436958 3.610971 4.434612 12.073206 2.543502 18 C 1.375158 5.966424 7.766619 6.859905 4.372918 19 C 6.825799 5.033743 4.722790 14.126719 3.861158 20 C 6.779371 4.596360 4.870400 13.425552 3.838605 21 C 6.037744 2.199207 1.322319 12.288497 3.504495 22 C 2.313810 6.415873 7.923595 7.771488 4.749073 23 C 7.357189 5.201339 4.986102 14.372411 4.327629 24 C 2.446966 6.678415 8.638374 5.392420 5.468737 25 C 6.415064 1.323831 1.353053 11.766585 4.038156 26 C 3.732531 7.885354 9.764863 4.832320 6.769551 27 C 2.823298 6.441325 8.571851 4.834790 5.502001 28 C 4.867137 8.735530 10.697488 3.509378 7.859323 29 C 4.207353 7.452546 9.616691 3.511854 6.793300 30 C 5.060503 8.545291 10.632865 2.592412 7.873156 31 C 6.455622 9.673764 11.778257 1.163095 9.187886 32 H 3.327577 4.928613 5.928364 10.927304 2.141985 33 H 2.959979 2.712983 4.211601 9.343092 2.162661 34 H 3.980185 3.297977 3.919007 10.976821 2.202735 35 H 2.758116 5.284293 7.046027 9.258785 2.814122 36 H 4.037985 5.455405 6.747176 11.013835 2.760630 37 H 3.259193 6.373848 7.828244 10.150132 3.496690 38 H 3.739735 1.953634 4.042725 9.569630 1.929140 39 H 5.192914 3.525427 4.780520 11.346988 2.703412 40 H 7.570205 5.852694 5.241094 14.983370 4.725387 41 H 7.517177 5.193807 5.485482 13.818746 4.710446 42 H 6.369784 3.226828 2.152147 12.899197 3.902477 43 H 3.357138 7.250613 8.661659 7.742301 5.762666 44 H 7.132250 2.102471 2.148144 11.956882 4.873165 45 H 4.091623 8.320710 10.051239 5.636787 7.076575 46 H 2.444203 5.663600 7.849831 5.658017 4.701776 47 H 5.835124 9.702620 11.605968 3.487271 8.848400 48 H 4.841721 7.568961 9.783963 3.491764 7.113579 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601159 4.884311 18 C 3.663611 4.371766 5.852718 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396940 5.990149 5.387964 22 C 3.912727 4.484229 6.145717 4.781235 2.437344 23 C 5.070392 5.069188 2.796047 5.194128 6.515619 24 C 4.920591 5.483941 6.970593 5.317216 3.576232 25 C 5.569167 3.463338 4.003406 6.467173 6.132841 26 C 6.151600 6.644090 8.278204 6.580345 4.721846 27 C 5.190711 5.701150 6.951217 5.363720 4.109382 28 C 7.339793 7.762505 9.368958 7.652161 5.968763 29 C 6.551825 6.969483 8.214744 6.629820 5.495023 30 C 7.515408 7.907686 9.344764 7.677374 6.295498 31 C 8.888672 9.227594 10.637524 8.981040 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610200 34 H 2.741755 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173320 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728330 39 H 3.727192 3.887348 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473932 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960713 2.863730 3.701960 6.235199 5.548602 43 H 4.950111 5.345785 7.143918 5.831278 3.498589 44 H 6.420019 4.446006 4.796293 7.181277 6.979340 45 H 6.339332 6.843918 8.563875 6.879208 4.850099 46 H 4.531410 5.076800 6.085981 4.612412 3.697333 47 H 8.283443 8.680555 10.363705 8.624428 6.868944 48 H 7.015920 7.390519 8.451717 6.966323 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417144 4.103813 6.807889 4.130212 4.723701 22 C 6.633714 7.237394 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387978 24 C 7.865157 7.703645 1.467805 9.218403 9.079862 25 C 4.582540 4.099700 7.261285 5.181077 4.747029 26 C 9.092608 9.071441 2.508776 10.460333 10.444091 27 C 8.030588 7.448690 2.476563 9.331248 8.825805 28 C 10.275566 10.049380 3.777756 11.633851 11.432992 29 C 9.344926 8.606023 3.756578 10.625774 9.969508 30 C 10.392745 9.845531 4.267535 11.713216 11.222279 31 C 11.731306 11.053831 5.696823 13.035219 12.418191 32 H 2.754046 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576214 5.447885 5.721538 34 H 2.914149 4.171972 4.665156 4.198053 5.169110 35 H 4.575886 3.812387 4.067586 5.600031 4.977795 36 H 3.399732 2.967746 5.339085 4.184388 3.826427 37 H 4.577054 4.602294 4.331058 5.543171 5.560887 38 H 3.984041 2.882581 4.847208 5.034264 4.194023 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084566 42 H 3.320360 4.597802 7.070785 3.958580 5.097452 43 H 7.550588 8.273167 2.218366 8.902948 9.538851 44 H 5.463950 4.625816 7.983088 5.940670 5.159620 45 H 9.235525 9.481423 2.741139 10.607374 10.829535 46 H 7.247081 6.471925 2.660819 8.502537 7.838274 47 H 11.219621 11.088383 4.657047 12.587211 12.470980 48 H 9.670085 8.673516 4.626602 10.893236 10.000720 21 22 23 24 25 21 C 0.000000 22 C 6.829433 0.000000 23 C 4.713158 8.822863 0.000000 24 C 7.815461 2.537918 9.737219 0.000000 25 C 2.086972 7.640470 5.231008 7.968325 0.000000 26 C 8.917561 3.035368 11.051383 1.402877 9.143507 27 C 7.919619 3.766432 9.657658 1.403077 7.714463 28 C 9.954423 4.416508 12.138671 2.424502 9.966876 29 C 9.068070 4.950279 10.879324 2.424609 8.669193 30 C 10.025649 5.215752 12.064660 2.800011 9.754419 31 C 11.255648 6.621426 13.323850 4.229328 10.833245 32 H 4.794826 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763325 6.105228 4.577669 3.887587 34 H 2.649064 4.456845 5.153439 5.924506 4.131686 35 H 6.297632 4.863582 5.741085 4.854747 6.446498 36 H 5.964915 5.804038 4.338234 6.371786 6.410813 37 H 6.875215 4.702628 5.954684 5.379265 7.495092 38 H 3.676754 5.578001 5.087420 5.513402 3.139376 39 H 4.575438 7.201776 3.376996 7.304220 4.136879 40 H 4.611763 8.511837 2.163332 9.949846 5.906653 41 H 5.541809 9.383765 2.145451 9.744811 5.234350 42 H 1.080808 6.889375 4.799781 8.197959 3.146937 43 H 7.558631 1.081069 9.793959 2.946645 8.433478 44 H 3.131877 8.475290 5.779018 8.553488 1.081059 45 H 9.109987 2.745811 11.316196 2.163445 9.561172 46 H 7.254017 4.022262 8.733373 2.146481 6.938795 47 H 10.843007 5.084529 13.140599 3.409980 10.914743 48 H 9.361469 5.891433 11.013597 3.410165 8.730177 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812778 6.127530 8.077195 7.505800 8.383892 33 H 5.690330 4.832176 6.773179 6.067596 6.938391 34 H 6.973454 6.357877 8.186587 7.667403 8.495846 35 H 6.174790 4.652555 7.111885 5.832422 6.968715 36 H 7.656759 6.333053 8.709096 7.565837 8.673109 37 H 6.516022 5.584942 7.613681 6.829652 7.754286 38 H 6.856331 5.120967 7.694564 6.191340 7.408906 39 H 8.699060 6.870083 9.567973 7.933638 9.231420 40 H 11.135137 10.169966 12.358017 11.492370 12.525596 41 H 11.131713 9.360054 12.045604 10.422530 11.726640 42 H 9.235082 8.464886 10.355039 9.672243 10.556918 43 H 2.934252 4.309059 4.265955 5.311094 5.296438 44 H 9.730976 8.148885 10.445554 8.983884 10.106335 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250137 3.316146 0.000000 34 H 9.856614 2.587001 1.779317 0.000000 35 H 8.208818 3.061827 4.260696 4.715315 0.000000 36 H 9.947952 2.505960 4.735146 4.531408 1.776324 37 H 9.061609 2.488038 4.899694 4.856965 1.774671 38 H 8.570439 4.032745 2.550151 3.470676 3.470064 39 H 10.370783 4.283730 4.506146 4.628509 3.475038 40 H 13.874472 4.519463 6.127197 4.670323 6.485316 41 H 12.857265 5.782256 6.574380 6.174249 5.530605 42 H 11.835422 4.719743 3.649636 2.548351 6.702731 43 H 6.631404 5.175815 4.582209 5.222795 5.926081 44 H 11.089785 6.855888 4.776306 5.183149 7.044043 45 H 4.584501 6.847596 5.920742 7.007387 6.632504 46 H 4.601720 5.549504 4.321256 5.839580 3.811157 47 H 2.670963 8.961075 7.676657 9.038031 8.127291 48 H 2.672964 8.032910 6.545558 8.189632 6.060291 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088297 4.639654 2.414610 0.000000 40 H 5.007025 6.211945 6.009323 4.953640 0.000000 41 H 4.482187 6.253613 4.750752 2.505188 4.301126 42 H 6.199941 7.012995 4.499763 5.237890 4.202578 43 H 6.851014 5.680483 6.555426 8.257254 9.353653 44 H 7.085196 8.241495 3.659494 4.497563 6.696780 45 H 7.965997 6.713485 7.401205 9.220218 11.194676 46 H 5.503703 4.984963 4.189101 5.838887 9.392125 47 H 9.694865 8.521732 8.734333 10.631882 13.275113 48 H 7.813026 7.251719 6.267095 7.895844 11.816499 41 42 43 44 45 41 H 0.000000 42 H 6.004475 0.000000 43 H 10.426352 7.552419 0.000000 44 H 5.442952 4.163520 9.270924 0.000000 45 H 11.588509 9.306016 2.292172 10.230936 0.000000 46 H 8.328688 7.862746 4.770691 7.345222 4.296478 47 H 13.103766 11.198944 4.726711 11.402287 2.462743 48 H 10.348068 10.056274 6.330299 8.923023 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993056215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449572136 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 3034 1920. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3090 1657. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000269 -0.000000775 -0.000000595 2 9 0.000000203 -0.000000211 0.000000261 3 9 -0.000000210 0.000000903 0.000000800 4 8 -0.000000115 0.000000358 0.000000202 5 7 0.000000320 -0.000000103 0.000000814 6 7 0.000000002 -0.000000143 -0.000000500 7 7 0.000000162 0.000000258 0.000000949 8 7 0.000000448 0.000000118 0.000001411 9 7 -0.000000064 -0.000000176 -0.000001010 10 6 0.000000034 0.000000117 0.000000145 11 6 -0.000000080 0.000000051 -0.000000249 12 6 0.000000249 -0.000000191 0.000000427 13 6 -0.000000064 0.000000340 0.000000364 14 6 -0.000000291 0.000000248 -0.000000547 15 6 -0.000000074 -0.000000346 -0.000000369 16 6 -0.000000051 0.000000133 0.000000425 17 6 -0.000000304 0.000000719 0.000000393 18 6 0.000000190 -0.000000501 -0.000000578 19 6 -0.000000007 0.000000345 0.000000517 20 6 -0.000000348 0.000000894 0.000000621 21 6 0.000000304 -0.000000049 0.000001127 22 6 0.000000256 -0.000000811 -0.000000709 23 6 -0.000000250 0.000000711 0.000000608 24 6 -0.000000012 -0.000000447 -0.000000742 25 6 0.000000136 0.000000299 0.000001432 26 6 0.000000169 -0.000000696 -0.000000922 27 6 -0.000000030 -0.000000092 -0.000000595 28 6 0.000000126 -0.000000578 -0.000001132 29 6 -0.000000011 -0.000000065 -0.000000549 30 6 0.000000027 -0.000000285 -0.000000909 31 6 -0.000000520 -0.000000394 -0.000000711 32 1 0.000000013 -0.000000158 -0.000000300 33 1 0.000000270 -0.000000309 0.000000340 34 1 0.000000315 -0.000000411 0.000000366 35 1 -0.000000389 0.000000436 -0.000000535 36 1 -0.000000398 0.000000477 -0.000000441 37 1 -0.000000343 0.000000172 -0.000000846 38 1 -0.000000110 0.000000417 0.000000471 39 1 -0.000000335 0.000000865 0.000000407 40 1 0.000000058 0.000000191 0.000000544 41 1 -0.000000453 0.000001201 0.000000696 42 1 0.000000479 -0.000000350 0.000001105 43 1 0.000000379 -0.000001105 -0.000000742 44 1 0.000000190 0.000000491 0.000001577 45 1 0.000000246 -0.000000961 -0.000000966 46 1 -0.000000193 0.000000091 -0.000000432 47 1 0.000000105 -0.000000862 -0.000001120 48 1 -0.000000294 0.000000182 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001577 RMS 0.000000542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000046 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 81 DE= 7.28D-12 DEPred=-6.95D-12 R=-1.05D+00 Trust test=-1.05D+00 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00119 0.00335 0.00369 0.00484 0.00542 Eigenvalues --- 0.00823 0.01009 0.01324 0.01394 0.01512 Eigenvalues --- 0.01815 0.01863 0.01894 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02240 0.02244 0.02254 0.02265 0.02340 Eigenvalues --- 0.02480 0.02498 0.02533 0.02827 0.03988 Eigenvalues --- 0.04743 0.04942 0.05090 0.05513 0.05650 Eigenvalues --- 0.05699 0.05702 0.05913 0.06577 0.06627 Eigenvalues --- 0.07512 0.07963 0.08331 0.09224 0.12435 Eigenvalues --- 0.14649 0.15027 0.15888 0.15935 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16010 Eigenvalues --- 0.16027 0.16087 0.16203 0.16561 0.16903 Eigenvalues --- 0.17406 0.19478 0.20386 0.21867 0.22287 Eigenvalues --- 0.22678 0.22861 0.23430 0.23874 0.24088 Eigenvalues --- 0.24557 0.24671 0.24814 0.24997 0.25033 Eigenvalues --- 0.25157 0.25495 0.25872 0.26232 0.27410 Eigenvalues --- 0.27905 0.28920 0.29588 0.31599 0.31934 Eigenvalues --- 0.32875 0.33162 0.34234 0.34437 0.34471 Eigenvalues --- 0.34524 0.34641 0.34742 0.34918 0.35324 Eigenvalues --- 0.35351 0.35385 0.35436 0.35477 0.35532 Eigenvalues --- 0.35570 0.35898 0.36011 0.36063 0.36247 Eigenvalues --- 0.37055 0.41056 0.41695 0.42396 0.42757 Eigenvalues --- 0.42905 0.44750 0.45305 0.45412 0.46059 Eigenvalues --- 0.46483 0.46723 0.47055 0.47442 0.47619 Eigenvalues --- 0.48234 0.49562 0.49691 0.50241 0.52265 Eigenvalues --- 0.52800 0.53833 0.55080 0.56276 0.60634 Eigenvalues --- 0.64486 0.65612 1.26585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-3.72720677D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33323 0.66677 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 -0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 0.00000 -0.00000 0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 -0.00000 0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 -0.00000 0.00000 -0.00000 2.55197 R8 2.72844 0.00000 -0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 -0.00000 0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 0.00000 2.59867 R12 2.50168 0.00000 -0.00000 0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 0.00000 2.49882 R14 2.55690 -0.00000 -0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 -0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 0.00000 2.83880 R21 2.06987 -0.00000 -0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 -0.00000 0.00000 2.06481 R23 2.05783 0.00000 -0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 -0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 -0.00000 0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 -0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 -0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 0.00000 2.62468 R35 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 -0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 -0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 -0.00000 0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 0.00000 2.65143 R42 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 0.00000 -0.00000 0.00000 -0.00000 2.05152 R45 2.61996 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 0.00000 -0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 -0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 -0.00000 0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 -0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 -0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 -0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 -0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 0.00000 1.91170 A5 2.26842 -0.00000 -0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 -0.00000 0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 -0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 -0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 0.00000 -0.00000 1.85755 A18 1.92501 0.00000 -0.00000 0.00000 -0.00000 1.92501 A19 1.91059 -0.00000 -0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 -0.00000 -0.00000 -0.00000 1.88478 A21 1.91841 0.00000 0.00000 -0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 -0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 -0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 0.00000 1.91917 A31 1.92875 0.00000 -0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 -0.00000 0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 -0.00000 0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 0.00000 1.89491 A36 1.98368 -0.00000 -0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 -0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 -0.00000 0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 -0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 0.00000 2.05467 A44 2.09660 0.00000 -0.00000 0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 -0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 -0.00000 0.00000 -0.00000 2.07270 A47 2.20881 0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 -0.00000 0.00000 2.11215 A50 2.12185 -0.00000 -0.00000 0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 -0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 -0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 -0.00000 0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 -0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 -0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 -0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 -0.00000 0.00000 2.25076 A60 2.06930 -0.00000 -0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 0.00000 2.08622 A62 2.12766 0.00000 -0.00000 0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 -0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 -0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 -0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 -0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 -0.00000 0.00000 -0.00000 2.07157 A74 2.10450 0.00000 -0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 0.00000 2.09019 A76 2.10314 -0.00000 -0.00000 0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 -0.00000 0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 -0.00000 0.00000 2.08956 A81 2.09392 0.00000 -0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 0.00000 -0.00000 0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 -0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D3 -0.00480 -0.00000 -0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 -0.00000 0.00000 3.12487 D5 -2.84284 0.00000 -0.00000 0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 -0.00000 0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 -0.00000 0.00000 3.00362 D9 0.01504 0.00000 -0.00000 0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 -0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 -0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 -0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 0.00000 -0.02250 D17 3.12512 0.00000 -0.00000 -0.00000 -0.00000 3.12512 D18 -2.99059 -0.00000 -0.00000 0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 -0.00000 0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 -0.00000 0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 -0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 D23 -3.12614 0.00000 -0.00000 0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 -0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 -0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 -0.00000 0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 -0.00000 0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 -0.00000 0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 -0.00000 0.00000 -0.00000 -2.98587 D34 -0.83183 0.00000 -0.00000 0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 -0.00000 0.00000 -0.00000 1.21861 D36 1.18900 0.00000 -0.00000 0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 -0.00000 0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 -0.00000 0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 -0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 -0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 -0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 -0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 -0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 0.00000 -0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 -0.00000 -0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 -0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 -0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 -0.00000 0.00000 -1.04855 D58 3.13723 0.00000 0.00000 -0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88657 -0.00000 -0.00000 0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 -0.00000 0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 -0.00000 0.00000 -0.00000 -2.23446 D66 0.92454 0.00000 -0.00000 0.00000 -0.00000 0.92454 D67 -0.14732 -0.00000 -0.00000 0.00000 -0.00000 -0.14732 D68 3.01168 0.00000 -0.00000 0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 -0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 -0.00000 0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 -0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 0.00000 0.01663 D75 0.00258 0.00000 -0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 -0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 -0.00000 0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 -0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 -0.00000 0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 -0.00000 0.00000 -0.00000 -3.12476 D87 3.12871 0.00000 0.00000 -0.00000 0.00000 3.12872 D88 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D89 -2.95820 -0.00000 -0.00003 -0.00000 -0.00003 -2.95823 D90 0.18625 -0.00000 -0.00003 -0.00000 -0.00003 0.18622 D91 0.20055 -0.00000 -0.00003 0.00000 -0.00003 0.20052 D92 -2.93818 -0.00000 -0.00003 0.00000 -0.00003 -2.93821 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 -0.00000 0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00000 -0.00000 -0.00000 0.02616 D103 0.00902 0.00000 -0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 -0.00000 -0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 -0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 -0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12314 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D116 0.00011 0.00000 -0.00000 0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 -0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.595419D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666341 2.622483 2 9 0 -3.555399 -0.966413 1.769294 3 9 0 -6.962337 -0.892108 -1.447335 4 8 0 -0.771058 0.250108 -1.225934 5 7 0 -2.107290 1.983595 0.748229 6 7 0 1.548477 -1.080828 0.259655 7 7 0 -1.831403 2.689223 -0.369661 8 7 0 -3.692640 3.487774 0.625284 9 7 0 8.589021 0.983219 -1.724636 10 6 0 -1.492579 -0.226752 -0.115882 11 6 0 -0.878225 -1.597556 0.293010 12 6 0 -1.353534 0.788751 1.046296 13 6 0 -2.971504 -0.419542 -0.464817 14 6 0 -0.803505 -2.546899 -0.904051 15 6 0 0.481441 -1.427268 0.908638 16 6 0 -3.932299 -0.775423 0.481624 17 6 0 -3.422677 -0.232976 -1.772410 18 6 0 2.645160 -0.978009 1.082926 19 6 0 -5.275447 -0.939933 0.183824 20 6 0 -4.760320 -0.388427 -2.123522 21 6 0 -3.225110 2.461878 1.316282 22 6 0 2.398284 -1.257581 2.404487 23 6 0 -5.667544 -0.739280 -1.133406 24 6 0 3.930255 -0.573914 0.500098 25 6 0 -2.810317 3.580032 -0.396356 26 6 0 5.129164 -0.655845 1.223954 27 6 0 3.962954 -0.088751 -0.816022 28 6 0 6.328588 -0.255210 0.657059 29 6 0 5.157640 0.313106 -1.393431 30 6 0 6.348408 0.233654 -0.657673 31 6 0 7.583537 0.646727 -1.246550 32 1 0 -1.543336 -2.020638 1.053518 33 1 0 -0.298606 1.051322 1.156147 34 1 0 -1.723740 0.385127 1.987499 35 1 0 -0.125567 -2.143516 -1.657499 36 1 0 -1.792200 -2.676837 -1.352164 37 1 0 -0.433340 -3.525586 -0.587632 38 1 0 -0.968634 1.203508 -1.299698 39 1 0 -2.689896 0.035175 -2.525501 40 1 0 -5.988764 -1.212170 0.953026 41 1 0 -5.102123 -0.241719 -3.142310 42 1 0 -3.647409 2.040618 2.217586 43 1 0 3.080203 -1.234541 3.243036 44 1 0 -2.879196 4.322346 -1.179245 45 1 0 5.130928 -1.048374 2.236120 46 1 0 3.033769 -0.031065 -1.373136 47 1 0 7.253810 -0.322612 1.220372 48 1 0 5.177852 0.690770 -2.410797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559710 4.266599 6.299652 0.000000 5 N 4.998815 3.441240 6.054886 2.947509 0.000000 6 N 2.562494 5.323687 8.682361 3.059185 4.795209 7 N 5.880283 4.572850 6.349315 2.794067 1.350446 8 N 7.090412 4.600802 5.845515 4.737629 2.188837 9 N 9.348665 12.786537 15.666476 9.401980 11.023923 10 C 3.819913 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595655 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149413 6.400368 2.815655 4.995524 15 C 1.750866 4.153215 7.826036 2.989774 4.285002 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226159 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935472 4.302285 5.609715 19 C 6.538955 2.339440 2.347033 4.867560 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876632 3.473829 5.731812 4.168592 1.341998 22 C 1.713969 5.994546 10.128738 5.049536 5.792116 23 C 7.491777 3.597001 1.341043 4.996301 4.861070 24 C 3.977937 7.602626 11.069883 5.075485 6.561583 25 C 7.021410 5.090712 6.192242 3.991888 2.086369 26 C 4.708572 8.707209 12.385315 6.452545 7.717463 27 C 4.964609 7.998735 10.972963 4.763793 6.602224 28 C 6.082430 9.971764 13.471556 7.362472 8.728379 29 C 6.284087 9.357192 12.179872 5.931398 7.756059 30 C 6.762601 10.267215 13.381586 7.142128 8.748582 31 C 8.187967 11.652185 14.628424 8.364030 9.983912 32 H 2.799623 2.381622 6.073996 3.308868 4.055259 33 H 3.260589 3.879935 7.413525 2.557238 2.075300 34 H 3.274409 2.286754 6.393145 3.354398 2.058640 35 H 4.394228 4.989211 6.953532 2.516415 5.171827 36 H 4.824114 3.972143 5.470341 3.102527 5.121577 37 H 3.893257 4.674582 7.092397 3.844132 5.910813 38 H 5.154293 4.562742 6.351211 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390486 42 H 5.764204 3.041655 5.746414 4.830854 2.129372 43 H 2.451573 6.802575 11.089160 6.083428 6.594736 44 H 7.967109 6.092790 6.628306 4.585797 3.127419 45 H 4.443003 8.699248 12.642757 6.964576 7.987393 46 H 4.885012 7.359814 10.033396 3.818041 5.915195 47 H 6.789381 10.842268 14.475490 8.408980 9.652549 48 H 7.107215 9.822885 12.280796 6.081744 8.045131 6 7 8 9 10 6 N 0.000000 7 N 5.102246 0.000000 8 N 6.962408 2.256502 0.000000 9 N 7.600457 10.645733 12.752808 0.000000 10 C 3.180959 2.946543 4.380331 10.280602 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540593 2.417661 3.596303 10.323288 1.549594 13 C 4.625191 3.312598 4.120131 11.713267 1.531712 14 C 3.005893 5.362753 6.863181 10.067503 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493764 4.140316 4.272344 12.835258 2.571047 17 C 5.436958 3.610970 4.434613 12.073206 2.543502 18 C 1.375158 5.966424 7.766618 6.859905 4.372918 19 C 6.825800 5.033742 4.722792 14.126719 3.861158 20 C 6.779371 4.596359 4.870402 13.425551 3.838605 21 C 6.037745 2.199207 1.322319 12.288502 3.504496 22 C 2.313810 6.415872 7.923592 7.771490 4.749072 23 C 7.357190 5.201338 4.986103 14.372411 4.327629 24 C 2.446966 6.678417 8.638374 5.392420 5.468737 25 C 6.415065 1.323830 1.353053 11.766591 4.038156 26 C 3.732533 7.885340 9.764846 4.832320 6.769547 27 C 2.823295 6.441347 8.571873 4.834790 5.502007 28 C 4.867139 8.735519 10.697474 3.509378 7.859320 29 C 4.207351 7.452567 9.616713 3.511854 6.793305 30 C 5.060503 8.545295 10.632869 2.592412 7.873156 31 C 6.455622 9.673770 11.778263 1.163095 9.187887 32 H 3.327577 4.928612 5.928364 10.927303 2.141985 33 H 2.959979 2.712983 4.211601 9.343097 2.162661 34 H 3.980185 3.297977 3.919007 10.976825 2.202735 35 H 2.758116 5.284294 7.046029 9.258780 2.814122 36 H 4.037985 5.455405 6.747177 11.013831 2.760630 37 H 3.259193 6.373848 7.828245 10.150128 3.496690 38 H 3.739736 1.953634 4.042726 9.569633 1.929140 39 H 5.192914 3.525425 4.780521 11.346987 2.703412 40 H 7.570206 5.852693 5.241095 14.983371 4.725388 41 H 7.517177 5.193805 5.485484 13.818744 4.710446 42 H 6.369784 3.226828 2.152147 12.899202 3.902478 43 H 3.357138 7.250613 8.661657 7.742305 5.762665 44 H 7.132251 2.102471 2.148144 11.956889 4.873165 45 H 4.091628 8.320683 10.051208 5.636786 7.076568 46 H 2.444197 5.663640 7.849871 5.658016 4.701788 47 H 5.835126 9.702600 11.605944 3.487271 8.848395 48 H 4.841717 7.568996 9.783999 3.491764 7.113587 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371766 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729934 4.799967 2.439699 4.669315 6.144042 21 C 4.799370 2.524884 3.396942 5.990150 5.387964 22 C 3.912727 4.484227 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483942 6.970593 5.317216 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132841 26 C 6.151602 6.644080 8.278201 6.580354 4.721848 27 C 5.190709 5.701165 6.951221 5.363708 4.109380 28 C 7.339795 7.762497 9.368956 7.652167 5.968764 29 C 6.551823 6.969497 8.214748 6.629809 5.495021 30 C 7.515408 7.907689 9.344764 7.677372 6.295498 31 C 8.888671 9.227597 10.637525 8.981037 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173320 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728330 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473932 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701962 6.235200 5.548602 43 H 4.950110 5.345784 7.143918 5.831278 3.498589 44 H 6.420019 4.446006 4.796293 7.181278 6.979340 45 H 6.339337 6.843899 8.563871 6.879225 4.850103 46 H 4.531405 5.076827 6.085989 4.612389 3.697330 47 H 8.283446 8.680541 10.363701 8.624439 6.868946 48 H 7.015915 7.390540 8.451723 6.966305 6.128703 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417146 4.103814 6.807888 4.130214 4.723702 22 C 6.633713 7.237394 1.373183 7.994898 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218403 9.079862 25 C 4.582541 4.099700 7.261284 5.181077 4.747029 26 C 9.092605 9.071439 2.508776 10.460331 10.444090 27 C 8.030592 7.448693 2.476563 9.331251 8.825807 28 C 10.275563 10.049378 3.777757 11.633849 11.432990 29 C 9.344930 8.606025 3.756578 10.625777 9.969509 30 C 10.392746 9.845531 4.267536 11.713216 11.222279 31 C 11.731307 11.053830 5.696823 13.035219 12.418190 32 H 2.754046 3.835822 4.316415 3.981576 4.806941 33 H 4.122584 4.470535 3.576213 5.447885 5.721538 34 H 2.914149 4.171972 4.665156 4.198053 5.169109 35 H 4.575886 3.812388 4.067587 5.600031 4.977796 36 H 3.399732 2.967747 5.339086 4.184388 3.826428 37 H 4.577053 4.602295 4.331059 5.543171 5.560888 38 H 3.984041 2.882580 4.847207 5.034264 4.194023 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320363 4.597804 7.070784 3.958583 5.097455 43 H 7.550588 8.273167 2.218366 8.902947 9.538850 44 H 5.463951 4.625816 7.983087 5.940670 5.159619 45 H 9.235520 9.481421 2.741140 10.607371 10.829533 46 H 7.247089 6.471930 2.660819 8.502543 7.838278 47 H 11.219617 11.088379 4.657048 12.587208 12.470978 48 H 9.670091 8.673519 4.626602 10.893241 10.000723 21 22 23 24 25 21 C 0.000000 22 C 6.829430 0.000000 23 C 4.713160 8.822863 0.000000 24 C 7.815461 2.537919 9.737219 0.000000 25 C 2.086972 7.640468 5.231008 7.968326 0.000000 26 C 8.917545 3.035367 11.051381 1.402877 9.143491 27 C 7.919639 3.766435 9.657661 1.403077 7.714486 28 C 9.954410 4.416508 12.138669 2.424502 9.966863 29 C 9.068090 4.950281 10.879326 2.424609 8.669216 30 C 10.025653 5.215754 12.064660 2.800011 9.754424 31 C 11.255653 6.621428 13.323850 4.229328 10.833251 32 H 4.794827 4.236005 4.840828 5.688540 5.922406 33 H 3.252651 3.763323 6.105228 4.577670 3.887588 34 H 2.649063 4.456843 5.153439 5.924507 4.131686 35 H 6.297634 4.863582 5.741085 4.854747 6.446500 36 H 5.964916 5.804039 4.338234 6.371785 6.410814 37 H 6.875216 4.702629 5.954684 5.379265 7.495093 38 H 3.676755 5.578000 5.087419 5.513403 3.139377 39 H 4.575439 7.201775 3.376996 7.304220 4.136879 40 H 4.611765 8.511837 2.163332 9.949847 5.906654 41 H 5.541811 9.383765 2.145451 9.744812 5.234350 42 H 1.080808 6.889372 4.799784 8.197959 3.146937 43 H 7.558629 1.081069 9.793959 2.946646 8.433476 44 H 3.131877 8.475288 5.779017 8.553489 1.081059 45 H 9.109958 2.745807 11.316194 2.163446 9.561142 46 H 7.254054 4.022265 8.733378 2.146481 6.938837 47 H 10.842986 5.084528 13.140597 3.409980 10.914719 48 H 9.361501 5.891436 11.013600 3.410165 8.730215 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812780 6.127528 8.077197 7.505798 8.383891 33 H 5.690317 4.832195 6.773169 6.067613 6.938395 34 H 6.973444 6.357891 8.186580 7.667416 8.495849 35 H 6.174799 4.652541 7.111891 5.832409 6.968712 36 H 7.656767 6.333042 8.709102 7.565827 8.673106 37 H 6.516036 5.584926 7.613691 6.829636 7.754283 38 H 6.856323 5.120980 7.694557 6.191352 7.408908 39 H 8.699059 6.870086 9.567971 7.933640 9.231419 40 H 11.135135 10.169970 12.358015 11.492373 12.525597 41 H 11.131712 9.360055 12.045603 10.422531 11.726639 42 H 9.235067 8.464905 10.355027 9.672261 10.556921 43 H 2.934250 4.309064 4.265955 5.311100 5.296441 44 H 9.730960 8.148909 10.445540 8.983908 10.106340 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250141 3.316146 0.000000 34 H 9.856618 2.587000 1.779317 0.000000 35 H 8.208814 3.061827 4.260696 4.715315 0.000000 36 H 9.947948 2.505960 4.735146 4.531407 1.776323 37 H 9.061605 2.488038 4.899694 4.856965 1.774671 38 H 8.570442 4.032744 2.550152 3.470676 3.470065 39 H 10.370783 4.283731 4.506146 4.628508 3.475040 40 H 13.874473 4.519463 6.127197 4.670323 6.485316 41 H 12.857264 5.782257 6.574380 6.174249 5.530606 42 H 11.835427 4.719743 3.649636 2.548351 6.702733 43 H 6.631408 5.175814 4.582208 5.222794 5.926082 44 H 11.089792 6.855888 4.776306 5.183149 7.044044 45 H 4.584501 6.847601 5.920718 7.007368 6.632521 46 H 4.601719 5.549499 4.321291 5.839604 3.811130 47 H 2.670963 8.961077 7.676640 9.038019 8.127302 48 H 2.672963 8.032906 6.545584 8.189651 6.060271 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088298 4.639655 2.414609 0.000000 40 H 5.007025 6.211944 6.009323 4.953640 0.000000 41 H 4.482189 6.253615 4.750751 2.505188 4.301126 42 H 6.199943 7.012996 4.499764 5.237891 4.202581 43 H 6.851014 5.680484 6.555425 8.257254 9.353653 44 H 7.085197 8.241495 3.659495 4.497563 6.696780 45 H 7.966013 6.713511 7.401191 9.220216 11.194673 46 H 5.503682 4.984931 4.189128 5.838892 9.392131 47 H 9.694875 8.521749 8.734322 10.631879 13.275110 48 H 7.813008 7.251693 6.267115 7.895847 11.816505 41 42 43 44 45 41 H 0.000000 42 H 6.004477 0.000000 43 H 10.426352 7.552416 0.000000 44 H 5.442951 4.163520 9.270922 0.000000 45 H 11.588509 9.305988 2.292163 10.230905 0.000000 46 H 8.328691 7.862779 4.770698 7.345265 4.296478 47 H 13.103764 11.198922 4.726708 11.402263 2.462742 48 H 10.348069 10.056303 6.330306 8.923064 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992044452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448560550 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1298 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 809 242. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000262 -0.000000759 -0.000000524 2 9 0.000000187 -0.000000206 0.000000252 3 9 -0.000000295 0.000000890 0.000000776 4 8 -0.000000152 0.000000394 0.000000193 5 7 0.000000290 -0.000000011 0.000000760 6 7 0.000000011 -0.000000189 -0.000000478 7 7 0.000000107 0.000000193 0.000001079 8 7 0.000000307 0.000000173 0.000001446 9 7 -0.000000154 -0.000000203 -0.000000966 10 6 -0.000000037 0.000000135 0.000000180 11 6 -0.000000082 -0.000000015 -0.000000273 12 6 0.000000214 -0.000000138 0.000000434 13 6 -0.000000120 0.000000320 0.000000312 14 6 -0.000000315 0.000000281 -0.000000542 15 6 0.000000027 -0.000000296 -0.000000426 16 6 0.000000062 0.000000163 0.000000368 17 6 -0.000000236 0.000000709 0.000000487 18 6 0.000000085 -0.000000500 -0.000000614 19 6 -0.000000021 0.000000335 0.000000551 20 6 -0.000000307 0.000000910 0.000000586 21 6 0.000000467 -0.000000208 0.000001156 22 6 0.000000273 -0.000000818 -0.000000705 23 6 -0.000000202 0.000000717 0.000000630 24 6 0.000000002 -0.000000445 -0.000000711 25 6 0.000000291 0.000000275 0.000001323 26 6 0.000000134 -0.000000728 -0.000000906 27 6 -0.000000108 -0.000000095 -0.000000564 28 6 0.000000096 -0.000000684 -0.000000928 29 6 -0.000000225 -0.000000031 -0.000000661 30 6 -0.000000089 -0.000000331 -0.000000817 31 6 -0.000000070 -0.000000243 -0.000000932 32 1 0.000000017 -0.000000172 -0.000000299 33 1 0.000000237 -0.000000305 0.000000336 34 1 0.000000332 -0.000000403 0.000000356 35 1 -0.000000388 0.000000434 -0.000000533 36 1 -0.000000383 0.000000478 -0.000000432 37 1 -0.000000338 0.000000170 -0.000000849 38 1 -0.000000077 0.000000384 0.000000463 39 1 -0.000000359 0.000000852 0.000000415 40 1 0.000000048 0.000000188 0.000000561 41 1 -0.000000464 0.000001199 0.000000683 42 1 0.000000467 -0.000000322 0.000001095 43 1 0.000000380 -0.000001102 -0.000000753 44 1 0.000000159 0.000000525 0.000001565 45 1 0.000000257 -0.000000997 -0.000001000 46 1 -0.000000178 0.000000126 -0.000000423 47 1 0.000000165 -0.000000888 -0.000001123 48 1 -0.000000276 0.000000239 -0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001565 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000017 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 82 DE= -4.46D-11 DEPred=-1.60D-11 R= 2.79D+00 Trust test= 2.79D+00 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00153 0.00313 0.00366 0.00465 0.00542 Eigenvalues --- 0.00818 0.01010 0.01295 0.01394 0.01512 Eigenvalues --- 0.01815 0.01861 0.01895 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02173 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02240 0.02244 0.02254 0.02265 0.02340 Eigenvalues --- 0.02476 0.02497 0.02529 0.02826 0.03988 Eigenvalues --- 0.04739 0.04942 0.05086 0.05517 0.05650 Eigenvalues --- 0.05701 0.05701 0.05905 0.06567 0.06603 Eigenvalues --- 0.07510 0.07965 0.08323 0.09221 0.12420 Eigenvalues --- 0.14641 0.14981 0.15878 0.15930 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16009 0.16010 Eigenvalues --- 0.16023 0.16087 0.16195 0.16550 0.16903 Eigenvalues --- 0.17411 0.19486 0.20357 0.21844 0.22265 Eigenvalues --- 0.22659 0.22819 0.23414 0.23866 0.24072 Eigenvalues --- 0.24556 0.24669 0.24814 0.24997 0.25031 Eigenvalues --- 0.25153 0.25491 0.25871 0.26237 0.27395 Eigenvalues --- 0.27901 0.28905 0.29587 0.31587 0.31924 Eigenvalues --- 0.32873 0.33145 0.34232 0.34437 0.34472 Eigenvalues --- 0.34523 0.34642 0.34740 0.34917 0.35328 Eigenvalues --- 0.35351 0.35387 0.35435 0.35475 0.35531 Eigenvalues --- 0.35570 0.35899 0.36015 0.36064 0.36240 Eigenvalues --- 0.37055 0.40989 0.41697 0.42393 0.42724 Eigenvalues --- 0.42889 0.44726 0.45320 0.45404 0.46074 Eigenvalues --- 0.46485 0.46683 0.47060 0.47439 0.47624 Eigenvalues --- 0.48236 0.49545 0.49688 0.50214 0.52280 Eigenvalues --- 0.52797 0.53835 0.55051 0.56267 0.60613 Eigenvalues --- 0.64493 0.65509 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-4.19722065D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53423524D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 -0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 -0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 -0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 -0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 0.00000 0.00000 -0.83183 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04498 -0.00000 0.00000 0.00000 0.00000 -3.04498 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92454 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01168 -0.00000 0.00000 0.00000 0.00000 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12872 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95823 0.00000 0.00000 0.00002 0.00002 -2.95821 D90 0.18622 0.00000 0.00000 0.00002 0.00002 0.18624 D91 0.20052 0.00000 0.00000 0.00003 0.00003 0.20055 D92 -2.93821 0.00000 0.00000 0.00003 0.00003 -2.93819 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02616 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12314 0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.559734D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666339 2.622486 2 9 0 -3.555398 -0.966407 1.769297 3 9 0 -6.962338 -0.892112 -1.447332 4 8 0 -0.771059 0.250104 -1.225936 5 7 0 -2.107289 1.983597 0.748223 6 7 0 1.548477 -1.080828 0.259657 7 7 0 -1.831400 2.689221 -0.369670 8 7 0 -3.692638 3.487776 0.625271 9 7 0 8.589019 0.983227 -1.724632 10 6 0 -1.492579 -0.226753 -0.115882 11 6 0 -0.878226 -1.597556 0.293014 12 6 0 -1.353533 0.788754 1.046293 13 6 0 -2.971504 -0.419544 -0.464816 14 6 0 -0.803506 -2.546903 -0.904044 15 6 0 0.481441 -1.427267 0.908641 16 6 0 -3.932299 -0.775421 0.481627 17 6 0 -3.422678 -0.232981 -1.772409 18 6 0 2.645160 -0.978009 1.082927 19 6 0 -5.275447 -0.939932 0.183828 20 6 0 -4.760321 -0.388434 -2.123520 21 6 0 -3.225109 2.461882 1.316273 22 6 0 2.398285 -1.257580 2.404488 23 6 0 -5.667545 -0.739283 -1.133404 24 6 0 3.930255 -0.573914 0.500099 25 6 0 -2.810315 3.580031 -0.396369 26 6 0 5.129168 -0.655873 1.223945 27 6 0 3.962948 -0.088723 -0.816011 28 6 0 6.328592 -0.255236 0.657050 29 6 0 5.157634 0.313138 -1.393419 30 6 0 6.348407 0.233658 -0.657671 31 6 0 7.583535 0.646733 -1.246547 32 1 0 -1.543336 -2.020636 1.053524 33 1 0 -0.298605 1.051324 1.156143 34 1 0 -1.723740 0.385133 1.987497 35 1 0 -0.125568 -2.143521 -1.657494 36 1 0 -1.792201 -2.676841 -1.352157 37 1 0 -0.433341 -3.525589 -0.587623 38 1 0 -0.968633 1.203503 -1.299702 39 1 0 -2.689896 0.035167 -2.525501 40 1 0 -5.988764 -1.212167 0.953030 41 1 0 -5.102124 -0.241729 -3.142309 42 1 0 -3.647409 2.040624 2.217577 43 1 0 3.080205 -1.234537 3.243037 44 1 0 -2.879192 4.322342 -1.179260 45 1 0 5.130935 -1.048427 2.236100 46 1 0 3.033760 -0.031016 -1.373117 47 1 0 7.253817 -0.322660 1.220355 48 1 0 5.177842 0.690824 -2.410776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559711 4.266599 6.299651 0.000000 5 N 4.998818 3.441240 6.054887 2.947509 0.000000 6 N 2.562494 5.323687 8.682360 3.059184 4.795208 7 N 5.880286 4.572851 6.349317 2.794067 1.350446 8 N 7.090416 4.600802 5.845514 4.737627 2.188837 9 N 9.348664 12.786535 15.666476 9.401979 11.023917 10 C 3.819914 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595658 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952127 4.149413 6.400367 2.815655 4.995524 15 C 1.750866 4.153215 7.826036 2.989774 4.285003 16 C 5.223334 1.355221 3.593833 3.736430 3.318722 17 C 6.226160 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935471 4.302285 5.609715 19 C 6.538955 2.339440 2.347034 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138550 4.572966 21 C 5.876636 3.473829 5.731812 4.168591 1.341998 22 C 1.713969 5.994547 10.128738 5.049537 5.792118 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602626 11.069883 5.075485 6.561582 25 C 7.021413 5.090712 6.192243 3.991887 2.086369 26 C 4.708572 8.707212 12.385315 6.452549 7.717475 27 C 4.964608 7.998730 10.972961 4.763787 6.602205 28 C 6.082429 9.971766 13.471557 7.362475 8.728388 29 C 6.284086 9.357186 12.179871 5.931393 7.756041 30 C 6.762600 10.267214 13.381586 7.142127 8.748577 31 C 8.187966 11.652183 14.628424 8.364029 9.983906 32 H 2.799622 2.381622 6.073995 3.308868 4.055260 33 H 3.260592 3.879935 7.413525 2.557238 2.075299 34 H 3.274412 2.286754 6.393146 3.354398 2.058640 35 H 4.394228 4.989211 6.953532 2.516414 5.171826 36 H 4.824113 3.972143 5.470341 3.102526 5.121577 37 H 3.893255 4.674583 7.092396 3.844132 5.910813 38 H 5.154294 4.562742 6.351211 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327446 3.853969 40 H 6.955487 2.578363 2.609984 5.840426 5.031968 41 H 8.335921 5.200134 2.599296 4.761566 5.390487 42 H 5.764208 3.041653 5.746412 4.830853 2.129372 43 H 2.451574 6.802576 11.089160 6.083429 6.594739 44 H 7.967112 6.092791 6.628308 4.585796 3.127419 45 H 4.443003 8.699254 12.642758 6.964582 7.987417 46 H 4.885011 7.359805 10.033392 3.818028 5.915161 47 H 6.789381 10.842273 14.475492 8.408985 9.652566 48 H 7.107214 9.822877 12.280793 6.081735 8.045102 6 7 8 9 10 6 N 0.000000 7 N 5.102244 0.000000 8 N 6.962406 2.256502 0.000000 9 N 7.600458 10.645725 12.752800 0.000000 10 C 3.180958 2.946543 4.380330 10.280600 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540592 2.417661 3.596303 10.323283 1.549594 13 C 4.625190 3.312599 4.120130 11.713265 1.531712 14 C 3.005893 5.362753 6.863180 10.067507 2.545410 15 C 1.296058 4.891706 6.454524 8.858748 2.527377 16 C 5.493764 4.140317 4.272344 12.835256 2.571047 17 C 5.436958 3.610971 4.434612 12.073205 2.543502 18 C 1.375158 5.966423 7.766619 6.859905 4.372918 19 C 6.825799 5.033744 4.722791 14.126718 3.861158 20 C 6.779371 4.596360 4.870400 13.425551 3.838605 21 C 6.037744 2.199207 1.322319 12.288496 3.504495 22 C 2.313810 6.415873 7.923595 7.771488 4.749073 23 C 7.357189 5.201340 4.986102 14.372411 4.327629 24 C 2.446966 6.678414 8.638373 5.392420 5.468737 25 C 6.415063 1.323830 1.353053 11.766583 4.038156 26 C 3.732531 7.885352 9.764860 4.832320 6.769551 27 C 2.823297 6.441325 8.571851 4.834790 5.502001 28 C 4.867137 8.735528 10.697486 3.509378 7.859323 29 C 4.207353 7.452546 9.616691 3.511854 6.793300 30 C 5.060503 8.545289 10.632864 2.592412 7.873155 31 C 6.455622 9.673763 11.778256 1.163095 9.187886 32 H 3.327577 4.928612 5.928364 10.927303 2.141985 33 H 2.959978 2.712983 4.211601 9.343092 2.162661 34 H 3.980185 3.297977 3.919007 10.976821 2.202735 35 H 2.758117 5.284293 7.046028 9.258784 2.814122 36 H 4.037985 5.455405 6.747176 11.013835 2.760630 37 H 3.259193 6.373848 7.828244 10.150132 3.496690 38 H 3.739734 1.953634 4.042725 9.569629 1.929141 39 H 5.192914 3.525426 4.780519 11.346987 2.703412 40 H 7.570205 5.852695 5.241095 14.983370 4.725387 41 H 7.517177 5.193807 5.485482 13.818745 4.710446 42 H 6.369784 3.226828 2.152147 12.899196 3.902477 43 H 3.357138 7.250614 8.661660 7.742302 5.762666 44 H 7.132249 2.102471 2.148144 11.956880 4.873165 45 H 4.091624 8.320707 10.051236 5.636787 7.076574 46 H 2.444202 5.663601 7.849833 5.658016 4.701776 47 H 5.835124 9.702617 11.605965 3.487271 8.848399 48 H 4.841720 7.568962 9.783963 3.491764 7.113579 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601159 4.884311 18 C 3.663611 4.371766 5.852718 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396941 5.990149 5.387964 22 C 3.912727 4.484230 6.145718 4.781235 2.437344 23 C 5.070392 5.069188 2.796047 5.194128 6.515619 24 C 4.920591 5.483941 6.970593 5.317216 3.576232 25 C 5.569166 3.463338 4.003406 6.467173 6.132841 26 C 6.151600 6.644089 8.278204 6.580346 4.721846 27 C 5.190711 5.701150 6.951216 5.363719 4.109382 28 C 7.339793 7.762504 9.368958 7.652161 5.968763 29 C 6.551825 6.969484 8.214744 6.629820 5.495022 30 C 7.515408 7.907686 9.344763 7.677374 6.295498 31 C 8.888672 9.227593 10.637524 8.981040 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610200 34 H 2.741755 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173320 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413267 2.709762 3.774832 3.728330 39 H 3.727192 3.887348 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473931 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960713 2.863730 3.701960 6.235199 5.548602 43 H 4.950111 5.345786 7.143919 5.831278 3.498589 44 H 6.420019 4.446006 4.796294 7.181277 6.979340 45 H 6.339333 6.843917 8.563875 6.879209 4.850099 46 H 4.531410 5.076801 6.085981 4.612410 3.697333 47 H 8.283444 8.680554 10.363705 8.624429 6.868944 48 H 7.015919 7.390520 8.451717 6.966322 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417145 4.103813 6.807889 4.130213 4.723701 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387978 24 C 7.865157 7.703645 1.467805 9.218402 9.079861 25 C 4.582541 4.099700 7.261284 5.181078 4.747029 26 C 9.092607 9.071441 2.508776 10.460332 10.444091 27 C 8.030588 7.448690 2.476563 9.331248 8.825805 28 C 10.275565 10.049379 3.777756 11.633850 11.432992 29 C 9.344925 8.606023 3.756578 10.625774 9.969507 30 C 10.392744 9.845531 4.267535 11.713215 11.222278 31 C 11.731306 11.053830 5.696823 13.035218 12.418190 32 H 2.754046 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576214 5.447885 5.721538 34 H 2.914149 4.171972 4.665157 4.198053 5.169110 35 H 4.575885 3.812387 4.067586 5.600030 4.977795 36 H 3.399732 2.967746 5.339085 4.184388 3.826427 37 H 4.577053 4.602294 4.331058 5.543171 5.560888 38 H 3.984041 2.882581 4.847207 5.034265 4.194023 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084566 42 H 3.320361 4.597802 7.070785 3.958581 5.097453 43 H 7.550588 8.273168 2.218366 8.902948 9.538851 44 H 5.463951 4.625816 7.983087 5.940671 5.159620 45 H 9.235524 9.481423 2.741139 10.607374 10.829534 46 H 7.247081 6.471925 2.660819 8.502537 7.838274 47 H 11.219621 11.088382 4.657047 12.587211 12.470980 48 H 9.670084 8.673515 4.626602 10.893236 10.000720 21 22 23 24 25 21 C 0.000000 22 C 6.829434 0.000000 23 C 4.713159 8.822863 0.000000 24 C 7.815460 2.537918 9.737219 0.000000 25 C 2.086972 7.640470 5.231009 7.968324 0.000000 26 C 8.917559 3.035368 11.051383 1.402877 9.143505 27 C 7.919620 3.766432 9.657658 1.403077 7.714463 28 C 9.954421 4.416508 12.138670 2.424502 9.966874 29 C 9.068071 4.950279 10.879324 2.424609 8.669193 30 C 10.025648 5.215752 12.064660 2.800011 9.754417 31 C 11.255647 6.621426 13.323850 4.229327 10.833243 32 H 4.794827 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763325 6.105228 4.577669 3.887587 34 H 2.649064 4.456846 5.153439 5.924506 4.131686 35 H 6.297632 4.863581 5.741085 4.854747 6.446498 36 H 5.964915 5.804038 4.338234 6.371786 6.410813 37 H 6.875215 4.702627 5.954684 5.379265 7.495092 38 H 3.676754 5.578001 5.087420 5.513402 3.139376 39 H 4.575437 7.201776 3.376996 7.304220 4.136879 40 H 4.611764 8.511838 2.163332 9.949846 5.906655 41 H 5.541809 9.383765 2.145451 9.744811 5.234351 42 H 1.080808 6.889376 4.799782 8.197959 3.146937 43 H 7.558632 1.081069 9.793959 2.946645 8.433479 44 H 3.131877 8.475290 5.779019 8.553487 1.081059 45 H 9.109984 2.745810 11.316196 2.163445 9.561169 46 H 7.254019 4.022262 8.733373 2.146481 6.938797 47 H 10.843005 5.084529 13.140599 3.409980 10.914739 48 H 9.361470 5.891433 11.013596 3.410165 8.730178 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812778 6.127530 8.077195 7.505800 8.383892 33 H 5.690329 4.832177 6.773177 6.067597 6.938390 34 H 6.973453 6.357878 8.186587 7.667404 8.495846 35 H 6.174791 4.652554 7.111886 5.832421 6.968714 36 H 7.656759 6.333052 8.709097 7.565837 8.673108 37 H 6.516023 5.584942 7.613682 6.829651 7.754286 38 H 6.856330 5.120967 7.694563 6.191340 7.408905 39 H 8.699060 6.870083 9.567972 7.933638 9.231419 40 H 11.135137 10.169966 12.358016 11.492370 12.525595 41 H 11.131713 9.360054 12.045604 10.422530 11.726639 42 H 9.235080 8.464887 10.355038 9.672243 10.556917 43 H 2.934252 4.309060 4.265955 5.311095 5.296438 44 H 9.730974 8.148885 10.445551 8.983883 10.106333 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250137 3.316146 0.000000 34 H 9.856614 2.587001 1.779317 0.000000 35 H 8.208817 3.061827 4.260696 4.715315 0.000000 36 H 9.947951 2.505960 4.735146 4.531408 1.776324 37 H 9.061610 2.488038 4.899694 4.856965 1.774671 38 H 8.570438 4.032745 2.550151 3.470676 3.470064 39 H 10.370782 4.283730 4.506146 4.628508 3.475039 40 H 13.874471 4.519463 6.127197 4.670323 6.485315 41 H 12.857264 5.782257 6.574380 6.174249 5.530605 42 H 11.835422 4.719743 3.649636 2.548351 6.702731 43 H 6.631404 5.175815 4.582210 5.222796 5.926081 44 H 11.089783 6.855888 4.776306 5.183149 7.044042 45 H 4.584501 6.847596 5.920740 7.007386 6.632506 46 H 4.601719 5.549503 4.321259 5.839581 3.811155 47 H 2.670963 8.961075 7.676655 9.038031 8.127292 48 H 2.672963 8.032909 6.545559 8.189633 6.060290 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088297 4.639654 2.414609 0.000000 40 H 5.007025 6.211944 6.009324 4.953640 0.000000 41 H 4.482188 6.253614 4.750752 2.505188 4.301126 42 H 6.199942 7.012996 4.499763 5.237890 4.202579 43 H 6.851014 5.680483 6.555426 8.257254 9.353653 44 H 7.085196 8.241495 3.659494 4.497563 6.696781 45 H 7.965998 6.713487 7.401204 9.220218 11.194676 46 H 5.503701 4.984961 4.189103 5.838887 9.392125 47 H 9.694866 8.521733 8.734332 10.631881 13.275113 48 H 7.813024 7.251717 6.267096 7.895844 11.816499 41 42 43 44 45 41 H 0.000000 42 H 6.004475 0.000000 43 H 10.426352 7.552420 0.000000 44 H 5.442952 4.163520 9.270924 0.000000 45 H 11.588509 9.306014 2.292171 10.230932 0.000000 46 H 8.328688 7.862748 4.770692 7.345223 4.296478 47 H 13.103765 11.198942 4.726711 11.402283 2.462743 48 H 10.348067 10.056275 6.330300 8.923024 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992996898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449512863 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2397. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2397. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1459 484. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000269 -0.000000760 -0.000000565 2 9 0.000000209 -0.000000216 0.000000291 3 9 -0.000000179 0.000000907 0.000000807 4 8 -0.000000111 0.000000310 0.000000201 5 7 0.000000281 -0.000000146 0.000000935 6 7 -0.000000035 -0.000000162 -0.000000506 7 7 0.000000252 0.000000294 0.000000807 8 7 0.000000541 -0.000000003 0.000001436 9 7 -0.000000154 -0.000000207 -0.000000967 10 6 0.000000053 0.000000104 0.000000123 11 6 -0.000000071 0.000000030 -0.000000268 12 6 0.000000256 -0.000000257 0.000000405 13 6 -0.000000026 0.000000361 0.000000387 14 6 -0.000000291 0.000000263 -0.000000543 15 6 -0.000000013 -0.000000326 -0.000000403 16 6 -0.000000092 0.000000133 0.000000432 17 6 -0.000000332 0.000000720 0.000000350 18 6 0.000000137 -0.000000493 -0.000000614 19 6 -0.000000023 0.000000348 0.000000491 20 6 -0.000000362 0.000000890 0.000000634 21 6 0.000000179 0.000000086 0.000001100 22 6 0.000000263 -0.000000831 -0.000000660 23 6 -0.000000255 0.000000708 0.000000616 24 6 0.000000042 -0.000000450 -0.000000698 25 6 0.000000028 0.000000357 0.000001497 26 6 0.000000099 -0.000000714 -0.000000906 27 6 -0.000000107 -0.000000117 -0.000000557 28 6 0.000000083 -0.000000667 -0.000000919 29 6 -0.000000185 -0.000000047 -0.000000665 30 6 -0.000000077 -0.000000321 -0.000000848 31 6 -0.000000080 -0.000000245 -0.000000922 32 1 -0.000000000 -0.000000164 -0.000000290 33 1 0.000000304 -0.000000291 0.000000339 34 1 0.000000307 -0.000000415 0.000000380 35 1 -0.000000390 0.000000437 -0.000000531 36 1 -0.000000403 0.000000477 -0.000000442 37 1 -0.000000344 0.000000175 -0.000000845 38 1 -0.000000122 0.000000447 0.000000484 39 1 -0.000000322 0.000000868 0.000000400 40 1 0.000000066 0.000000194 0.000000541 41 1 -0.000000449 0.000001201 0.000000697 42 1 0.000000511 -0.000000343 0.000001067 43 1 0.000000379 -0.000001105 -0.000000745 44 1 0.000000204 0.000000475 0.000001579 45 1 0.000000254 -0.000000963 -0.000000991 46 1 -0.000000198 0.000000103 -0.000000440 47 1 0.000000173 -0.000000863 -0.000001113 48 1 -0.000000270 0.000000217 -0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001579 RMS 0.000000542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000035 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 83 DE= -2.73D-12 DEPred=-2.56D-12 R= 1.07D+00 Trust test= 1.07D+00 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00129 0.00327 0.00368 0.00484 0.00543 Eigenvalues --- 0.00824 0.01009 0.01315 0.01394 0.01512 Eigenvalues --- 0.01815 0.01863 0.01894 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02240 0.02244 0.02254 0.02265 0.02339 Eigenvalues --- 0.02477 0.02499 0.02530 0.02827 0.03988 Eigenvalues --- 0.04741 0.04943 0.05085 0.05512 0.05650 Eigenvalues --- 0.05699 0.05702 0.05910 0.06575 0.06614 Eigenvalues --- 0.07512 0.07968 0.08329 0.09223 0.12430 Eigenvalues --- 0.14637 0.15000 0.15884 0.15936 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16009 0.16009 Eigenvalues --- 0.16024 0.16087 0.16201 0.16557 0.16906 Eigenvalues --- 0.17402 0.19477 0.20370 0.21856 0.22278 Eigenvalues --- 0.22666 0.22842 0.23425 0.23863 0.24082 Eigenvalues --- 0.24556 0.24666 0.24813 0.24996 0.25034 Eigenvalues --- 0.25156 0.25495 0.25871 0.26241 0.27403 Eigenvalues --- 0.27901 0.28921 0.29588 0.31612 0.31927 Eigenvalues --- 0.32870 0.33163 0.34234 0.34437 0.34472 Eigenvalues --- 0.34520 0.34642 0.34741 0.34918 0.35327 Eigenvalues --- 0.35351 0.35384 0.35433 0.35474 0.35532 Eigenvalues --- 0.35569 0.35900 0.36017 0.36061 0.36246 Eigenvalues --- 0.37055 0.41013 0.41700 0.42394 0.42751 Eigenvalues --- 0.42893 0.44725 0.45319 0.45424 0.46021 Eigenvalues --- 0.46486 0.46703 0.47069 0.47441 0.47623 Eigenvalues --- 0.48224 0.49538 0.49697 0.50229 0.52245 Eigenvalues --- 0.52805 0.53827 0.55068 0.56271 0.60627 Eigenvalues --- 0.64481 0.65587 1.26509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.05295419D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28883197D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94198 R17 2.92831 -0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 -0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 -0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17762 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07269 A47 2.20881 0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 -0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11032 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 0.00001 0.00001 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00361 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 -0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83183 0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92454 D67 -0.14732 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 0.00000 0.00000 0.00000 0.00000 3.01168 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12959 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 -0.00001 -0.00001 -3.12477 D87 3.12872 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95821 -0.00000 0.00000 -0.00008 -0.00008 -2.95828 D90 0.18624 -0.00000 0.00000 -0.00008 -0.00008 0.18617 D91 0.20055 -0.00000 0.00000 -0.00008 -0.00008 0.20047 D92 -2.93819 -0.00000 0.00000 -0.00008 -0.00008 -2.93827 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13129 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00001 0.00001 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.804333D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748106 -1.666353 2.622475 2 9 0 -3.555398 -0.966422 1.769289 3 9 0 -6.962337 -0.892095 -1.447339 4 8 0 -0.771058 0.250115 -1.225932 5 7 0 -2.107290 1.983590 0.748241 6 7 0 1.548477 -1.080829 0.259651 7 7 0 -1.831404 2.689225 -0.369646 8 7 0 -3.692640 3.487770 0.625305 9 7 0 8.589021 0.983211 -1.724642 10 6 0 -1.492579 -0.226752 -0.115883 11 6 0 -0.878225 -1.597557 0.293002 12 6 0 -1.353533 0.788746 1.046301 13 6 0 -2.971504 -0.419539 -0.464819 14 6 0 -0.803504 -2.546895 -0.904063 15 6 0 0.481441 -1.427273 0.908632 16 6 0 -3.932299 -0.775424 0.481620 17 6 0 -3.422677 -0.232964 -1.772411 18 6 0 2.645159 -0.978011 1.082924 19 6 0 -5.275447 -0.939932 0.183820 20 6 0 -4.760320 -0.388412 -2.123523 21 6 0 -3.225109 2.461870 1.316298 22 6 0 2.398282 -1.257589 2.404483 23 6 0 -5.667544 -0.739270 -1.133410 24 6 0 3.930255 -0.573914 0.500097 25 6 0 -2.810319 3.580034 -0.396335 26 6 0 5.129156 -0.655788 1.223974 27 6 0 3.962962 -0.088807 -0.816043 28 6 0 6.328580 -0.255156 0.657077 29 6 0 5.157649 0.313048 -1.393454 30 6 0 6.348408 0.233651 -0.657677 31 6 0 7.583538 0.646721 -1.246555 32 1 0 -1.543336 -2.020643 1.053509 33 1 0 -0.298605 1.051315 1.156153 34 1 0 -1.723739 0.385116 1.987501 35 1 0 -0.125566 -2.143509 -1.657508 36 1 0 -1.792199 -2.676829 -1.352178 37 1 0 -0.433341 -3.525584 -0.587648 38 1 0 -0.968635 1.203514 -1.299691 39 1 0 -2.689895 0.035191 -2.525500 40 1 0 -5.988764 -1.212173 0.953019 41 1 0 -5.102123 -0.241698 -3.142311 42 1 0 -3.647407 2.040605 2.217600 43 1 0 3.080200 -1.234556 3.243034 44 1 0 -2.879198 4.322351 -1.179220 45 1 0 5.130914 -1.048268 2.236158 46 1 0 3.033783 -0.031162 -1.373172 47 1 0 7.253794 -0.322513 1.220407 48 1 0 5.177867 0.690667 -2.410836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442744 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559709 4.266599 6.299652 0.000000 5 N 4.998812 3.441240 6.054885 2.947510 0.000000 6 N 2.562493 5.323687 8.682362 3.059185 4.795208 7 N 5.880282 4.572850 6.349311 2.794068 1.350446 8 N 7.090409 4.600800 5.845511 4.737630 2.188837 9 N 9.348667 12.786538 15.666475 9.401980 11.023928 10 C 3.819912 2.890711 5.668661 1.407197 2.451570 11 C 2.841853 3.121700 6.367329 2.394272 3.813457 12 C 3.595653 2.907153 6.364130 2.406750 1.443829 13 C 4.992136 2.373026 4.137077 2.422745 2.827262 14 C 3.952128 4.149412 6.400370 2.815656 4.995524 15 C 1.750865 4.153214 7.826037 2.989774 4.285002 16 C 5.223332 1.355221 3.593832 3.736430 3.318721 17 C 6.226159 3.619283 3.615152 2.750107 3.605141 18 C 2.538276 6.238441 9.935472 4.302284 5.609712 19 C 6.538954 2.339440 2.347033 4.867560 4.347732 20 C 7.382438 4.115813 2.357923 4.138551 4.572964 21 C 5.876629 3.473828 5.731810 4.168593 1.341998 22 C 1.713969 5.994544 10.128737 5.049535 5.792111 23 C 7.491777 3.597001 1.341043 4.996301 4.861069 24 C 3.977937 7.602625 11.069883 5.075484 6.561581 25 C 7.021408 5.090710 6.192238 3.991889 2.086369 26 C 4.708572 8.707201 12.385312 6.452536 7.717434 27 C 4.964611 7.998743 10.972966 4.763803 6.602255 28 C 6.082430 9.971757 13.471553 7.362464 8.728355 29 C 6.284090 9.357199 12.179874 5.931406 7.756088 30 C 6.762603 10.267216 13.381585 7.142127 8.748584 31 C 8.187969 11.652186 14.628423 8.364029 9.983915 32 H 2.799622 2.381621 6.073996 3.308868 4.055258 33 H 3.260586 3.879936 7.413524 2.557238 2.075300 34 H 3.274406 2.286755 6.393145 3.354398 2.058640 35 H 4.394228 4.989211 6.953536 2.516417 5.171828 36 H 4.824114 3.972143 5.470344 3.102527 5.121577 37 H 3.893257 4.674580 7.092399 3.844133 5.910813 38 H 5.154292 4.562742 6.351209 0.976446 2.469632 39 H 6.420028 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578364 2.609983 5.840426 5.031966 41 H 8.335921 5.200134 2.599296 4.761566 5.390485 42 H 5.764199 3.041654 5.746414 4.830854 2.129372 43 H 2.451572 6.802572 11.089159 6.083428 6.594733 44 H 7.967107 6.092789 6.628301 4.585798 3.127419 45 H 4.443003 8.699235 12.642755 6.964563 7.987343 46 H 4.885015 7.359829 10.033401 3.818064 5.915256 47 H 6.789381 10.842257 14.475486 8.408967 9.652510 48 H 7.107218 9.822897 12.280799 6.081758 8.045180 6 7 8 9 10 6 N 0.000000 7 N 5.102246 0.000000 8 N 6.962407 2.256502 0.000000 9 N 7.600457 10.645739 12.752814 0.000000 10 C 3.180958 2.946543 4.380331 10.280602 0.000000 11 C 2.481331 4.441188 5.821676 10.017984 1.556831 12 C 3.540592 2.417662 3.596303 10.323291 1.549594 13 C 4.625191 3.312597 4.120130 11.713266 1.531712 14 C 3.005894 5.362754 6.863181 10.067499 2.545411 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493764 4.140315 4.272343 12.835258 2.571047 17 C 5.436959 3.610968 4.434612 12.073204 2.543502 18 C 1.375158 5.966422 7.766615 6.859906 4.372917 19 C 6.825800 5.033740 4.722789 14.126719 3.861158 20 C 6.779372 4.596356 4.870400 13.425550 3.838605 21 C 6.037743 2.199207 1.322318 12.288508 3.504496 22 C 2.313810 6.415869 7.923587 7.771494 4.749070 23 C 7.357190 5.201335 4.986100 14.372410 4.327629 24 C 2.446966 6.678416 8.638372 5.392421 5.468736 25 C 6.415065 1.323831 1.353053 11.766599 4.038156 26 C 3.732537 7.885311 9.764812 4.832320 6.769539 27 C 2.823289 6.441382 8.571909 4.834790 5.502016 28 C 4.867141 8.735495 10.697446 3.509378 7.859313 29 C 4.207347 7.452600 9.616749 3.511855 6.793312 30 C 5.060502 8.545299 10.632873 2.592412 7.873156 31 C 6.455621 9.673775 11.778268 1.163095 9.187887 32 H 3.327577 4.928611 5.928363 10.927302 2.141985 33 H 2.959977 2.712984 4.211602 9.343100 2.162661 34 H 3.980183 3.297977 3.919007 10.976828 2.202735 35 H 2.758117 5.284296 7.046032 9.258775 2.814123 36 H 4.037986 5.455405 6.747177 11.013826 2.760630 37 H 3.259195 6.373849 7.828245 10.150124 3.496690 38 H 3.739736 1.953635 4.042727 9.569635 1.929140 39 H 5.192915 3.525423 4.780521 11.346985 2.703412 40 H 7.570206 5.852691 5.241092 14.983371 4.725388 41 H 7.517179 5.193802 5.485481 13.818742 4.710446 42 H 6.369782 3.226828 2.152147 12.899207 3.902478 43 H 3.357138 7.250612 8.661653 7.742313 5.762664 44 H 7.132251 2.102471 2.148144 11.956897 4.873165 45 H 4.091636 8.320633 10.051148 5.636785 7.076555 46 H 2.444186 5.663710 7.849940 5.658017 4.701807 47 H 5.835130 9.702559 11.605896 3.487271 8.848383 48 H 4.841711 7.569053 9.784060 3.491765 7.113600 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529638 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850289 2.488072 0.000000 16 C 3.168413 3.068473 1.394822 3.853256 4.482002 17 C 3.549969 3.642854 1.395767 3.601162 4.884312 18 C 3.663612 4.371763 5.852717 4.278176 2.216730 19 C 4.447466 4.371912 2.449428 4.874843 5.822767 20 C 4.729935 4.799967 2.439699 4.669317 6.144042 21 C 4.799369 2.524884 3.396942 5.990150 5.387963 22 C 3.912726 4.484223 6.145715 4.781236 2.437343 23 C 5.070393 5.069188 2.796047 5.194131 6.515620 24 C 4.920591 5.483940 6.970593 5.317217 3.576232 25 C 5.569166 3.463338 4.003405 6.467175 6.132841 26 C 6.151607 6.644057 8.278195 6.580371 4.721851 27 C 5.190704 5.701188 6.951227 5.363688 4.109378 28 C 7.339798 7.762479 9.368950 7.652180 5.968766 29 C 6.551818 6.969518 8.214753 6.629791 5.495019 30 C 7.515407 7.907691 9.344764 7.677369 6.295498 31 C 8.888670 9.227600 10.637524 8.981034 7.706235 32 H 1.095328 2.815802 2.628405 2.157864 2.114900 33 H 2.845612 1.092650 3.454757 4.176904 2.610198 34 H 2.741753 1.088957 2.866751 4.219557 3.051480 35 H 2.160799 4.173321 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704251 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709760 3.774833 3.728331 39 H 3.727193 3.887348 2.128965 3.585345 4.897901 40 H 5.167374 5.049529 3.426718 5.667200 6.473932 41 H 5.610797 5.714736 3.426387 5.366732 6.999422 42 H 4.960712 2.863730 3.701962 6.235200 5.548600 43 H 4.950110 5.345781 7.143917 5.831278 3.498589 44 H 6.420019 4.446006 4.796292 7.181278 6.979341 45 H 6.339347 6.843861 8.563863 6.879258 4.850110 46 H 4.531395 5.076873 6.086002 4.612348 3.697324 47 H 8.283451 8.680512 10.363693 8.624460 6.868950 48 H 7.015908 7.390575 8.451732 6.966274 6.128699 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417145 4.103814 6.807885 4.130212 4.723701 22 C 6.633712 7.237393 1.373183 7.994896 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218403 9.079862 25 C 4.582539 4.099698 7.261282 5.181074 4.747025 26 C 9.092599 9.071436 2.508777 10.460326 10.444087 27 C 8.030599 7.448697 2.476563 9.331256 8.825810 28 C 10.275558 10.049374 3.777758 11.633844 11.432987 29 C 9.344935 8.606028 3.756578 10.625782 9.969511 30 C 10.392746 9.845531 4.267536 11.713216 11.222278 31 C 11.731308 11.053829 5.696824 13.035219 12.418189 32 H 2.754046 3.835823 4.316415 3.981576 4.806942 33 H 4.122584 4.470535 3.576209 5.447885 5.721538 34 H 2.914149 4.171972 4.665152 4.198053 5.169109 35 H 4.575887 3.812391 4.067588 5.600033 4.977799 36 H 3.399733 2.967749 5.339087 4.184390 3.826430 37 H 4.577053 4.602297 4.331063 5.543171 5.560891 38 H 3.984040 2.882579 4.847207 5.034263 4.194021 39 H 3.353124 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320363 4.597804 7.070779 3.958583 5.097455 43 H 7.550586 8.273166 2.218367 8.902945 9.538850 44 H 5.463948 4.625813 7.983085 5.940666 5.159615 45 H 9.235511 9.481416 2.741142 10.607364 10.829531 46 H 7.247101 6.471939 2.660819 8.502552 7.838285 47 H 11.219608 11.088373 4.657048 12.587200 12.470973 48 H 9.670100 8.673525 4.626602 10.893248 10.000726 21 22 23 24 25 21 C 0.000000 22 C 6.829425 0.000000 23 C 4.713158 8.822862 0.000000 24 C 7.815459 2.537920 9.737219 0.000000 25 C 2.086972 7.640464 5.231004 7.968325 0.000000 26 C 8.917514 3.035365 11.051378 1.402877 9.143459 27 C 7.919672 3.766440 9.657664 1.403077 7.714524 28 C 9.954384 4.416508 12.138666 2.424503 9.966836 29 C 9.068121 4.950286 10.879329 2.424610 8.669253 30 C 10.025656 5.215757 12.064660 2.800012 9.754428 31 C 11.255657 6.621431 13.323849 4.229329 10.833257 32 H 4.794825 4.236005 4.840829 5.688540 5.922404 33 H 3.252651 3.763318 6.105228 4.577667 3.887588 34 H 2.649063 4.456838 5.153439 5.924505 4.131686 35 H 6.297635 4.863582 5.741088 4.854747 6.446503 36 H 5.964916 5.804039 4.338237 6.371786 6.410814 37 H 6.875215 4.702631 5.954686 5.379267 7.495093 38 H 3.676756 5.577998 5.087417 5.513402 3.139378 39 H 4.575439 7.201775 3.376996 7.304220 4.136878 40 H 4.611763 8.511836 2.163332 9.949847 5.906650 41 H 5.541810 9.383764 2.145451 9.744812 5.234347 42 H 1.080808 6.889366 4.799784 8.197956 3.146937 43 H 7.558625 1.081069 9.793957 2.946649 8.433475 44 H 3.131877 8.475285 5.779013 8.553488 1.081059 45 H 9.109903 2.745801 11.316190 2.163446 9.561086 46 H 7.254115 4.022271 8.733385 2.146480 6.938910 47 H 10.842943 5.084526 13.140591 3.409980 10.914674 48 H 9.361553 5.891442 11.013604 3.410166 8.730278 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791125 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812785 6.127523 8.077200 7.505794 8.383891 33 H 5.690289 4.832224 6.773147 6.067638 6.938396 34 H 6.973423 6.357911 8.186563 7.667434 8.495850 35 H 6.174815 4.652518 7.111904 5.832388 6.968708 36 H 7.656782 6.333023 8.709113 7.565808 8.673103 37 H 6.516063 5.584898 7.613713 6.829611 7.754281 38 H 6.856306 5.121001 7.694543 6.191370 7.408909 39 H 8.699055 6.870089 9.567967 7.933642 9.231418 40 H 11.135130 10.169975 12.358011 11.492378 12.525597 41 H 11.131711 9.360057 12.045601 10.422531 11.726638 42 H 9.235036 8.464934 10.355002 9.672289 10.556923 43 H 2.934245 4.309074 4.265954 5.311110 5.296448 44 H 9.730927 8.148949 10.445512 8.983947 10.106344 45 H 1.085615 3.405967 2.134696 3.876593 3.391148 46 H 3.394983 1.084937 3.876566 2.151673 3.401294 47 H 2.150622 3.877025 1.085311 3.410283 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250144 3.316145 0.000000 34 H 9.856620 2.586999 1.779317 0.000000 35 H 8.208809 3.061827 4.260696 4.715315 0.000000 36 H 9.947944 2.505961 4.735146 4.531407 1.776323 37 H 9.061602 2.488037 4.899694 4.856963 1.774671 38 H 8.570443 4.032744 2.550152 3.470676 3.470067 39 H 10.370781 4.283731 4.506146 4.628508 3.475044 40 H 13.874473 4.519464 6.127198 4.670324 6.485317 41 H 12.857262 5.782258 6.574379 6.174248 5.530610 42 H 11.835430 4.719741 3.649636 2.548350 6.702734 43 H 6.631415 5.175813 4.582205 5.222790 5.926081 44 H 11.089798 6.855887 4.776307 5.183149 7.044047 45 H 4.584500 6.847612 5.920670 7.007331 6.632553 46 H 4.601720 5.549490 4.321349 5.839643 3.811081 47 H 2.670963 8.961083 7.676605 9.037991 8.127323 48 H 2.672964 8.032898 6.545626 8.189682 6.060235 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812267 0.000000 39 H 3.088300 4.639658 2.414607 0.000000 40 H 5.007026 6.211944 6.009322 4.953640 0.000000 41 H 4.482191 6.253617 4.750749 2.505188 4.301125 42 H 6.199943 7.012995 4.499764 5.237892 4.202580 43 H 6.851014 5.680485 6.555425 8.257254 9.353651 44 H 7.085197 8.241496 3.659496 4.497561 6.696776 45 H 7.966044 6.713561 7.401165 9.220213 11.194666 46 H 5.503645 4.984876 4.189173 5.838900 9.392141 47 H 9.694895 8.521783 8.734300 10.631874 13.275103 48 H 7.812977 7.251651 6.267147 7.895852 11.816512 41 42 43 44 45 41 H 0.000000 42 H 6.004477 0.000000 43 H 10.426352 7.552410 0.000000 44 H 5.442947 4.163520 9.270921 0.000000 45 H 11.588508 9.305933 2.292145 10.230847 0.000000 46 H 8.328695 7.862835 4.770709 7.345341 4.296478 47 H 13.103760 11.198880 4.726704 11.402215 2.462741 48 H 10.348070 10.056351 6.330318 8.923133 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631487 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992299991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448816230 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3032. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3032. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 809 242. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000260 -0.000000737 -0.000000431 2 9 0.000000180 -0.000000211 0.000000287 3 9 -0.000000343 0.000000880 0.000000749 4 8 -0.000000213 0.000000406 0.000000164 5 7 0.000000244 -0.000000058 0.000000750 6 7 -0.000000034 -0.000000303 -0.000000480 7 7 0.000000110 0.000000166 0.000001150 8 7 0.000000244 0.000000178 0.000001443 9 7 -0.000000203 -0.000000214 -0.000000940 10 6 -0.000000086 0.000000229 0.000000214 11 6 0.000000013 -0.000000230 -0.000000287 12 6 0.000000198 -0.000000124 0.000000414 13 6 -0.000000124 0.000000292 0.000000361 14 6 -0.000000373 0.000000354 -0.000000497 15 6 0.000000055 -0.000000177 -0.000000509 16 6 0.000000153 0.000000194 0.000000292 17 6 -0.000000225 0.000000705 0.000000468 18 6 0.000000097 -0.000000462 -0.000000582 19 6 -0.000000095 0.000000330 0.000000505 20 6 -0.000000273 0.000000929 0.000000552 21 6 0.000000569 -0.000000192 0.000001163 22 6 0.000000232 -0.000000839 -0.000000711 23 6 -0.000000156 0.000000714 0.000000727 24 6 0.000000009 -0.000000433 -0.000000722 25 6 0.000000357 0.000000260 0.000001276 26 6 0.000000156 -0.000000736 -0.000000900 27 6 -0.000000094 -0.000000075 -0.000000571 28 6 0.000000094 -0.000000683 -0.000000996 29 6 -0.000000219 -0.000000011 -0.000000653 30 6 -0.000000118 -0.000000341 -0.000000773 31 6 -0.000000049 -0.000000245 -0.000000954 32 1 0.000000005 -0.000000195 -0.000000294 33 1 0.000000196 -0.000000265 0.000000333 34 1 0.000000339 -0.000000394 0.000000358 35 1 -0.000000376 0.000000437 -0.000000549 36 1 -0.000000368 0.000000479 -0.000000424 37 1 -0.000000331 0.000000175 -0.000000869 38 1 -0.000000033 0.000000380 0.000000453 39 1 -0.000000372 0.000000842 0.000000423 40 1 0.000000065 0.000000185 0.000000590 41 1 -0.000000463 0.000001199 0.000000673 42 1 0.000000461 -0.000000324 0.000001088 43 1 0.000000403 -0.000001095 -0.000000766 44 1 0.000000131 0.000000549 0.000001559 45 1 0.000000266 -0.000001040 -0.000001003 46 1 -0.000000171 0.000000154 -0.000000433 47 1 0.000000168 -0.000000911 -0.000001107 48 1 -0.000000289 0.000000257 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001559 RMS 0.000000543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000048 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 84 DE= 4.23D-11 DEPred=-1.80D-11 R=-2.34D+00 Trust test=-2.34D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00174 0.00308 0.00365 0.00464 0.00541 Eigenvalues --- 0.00819 0.01008 0.01288 0.01396 0.01512 Eigenvalues --- 0.01814 0.01860 0.01895 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02173 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02240 0.02244 0.02254 0.02265 0.02342 Eigenvalues --- 0.02475 0.02499 0.02531 0.02825 0.03988 Eigenvalues --- 0.04741 0.04942 0.05085 0.05514 0.05649 Eigenvalues --- 0.05698 0.05701 0.05906 0.06563 0.06595 Eigenvalues --- 0.07509 0.07964 0.08320 0.09223 0.12416 Eigenvalues --- 0.14636 0.14962 0.15878 0.15931 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16011 Eigenvalues --- 0.16020 0.16087 0.16196 0.16545 0.16904 Eigenvalues --- 0.17405 0.19495 0.20365 0.21835 0.22256 Eigenvalues --- 0.22649 0.22805 0.23411 0.23860 0.24072 Eigenvalues --- 0.24555 0.24666 0.24811 0.24996 0.25032 Eigenvalues --- 0.25153 0.25491 0.25870 0.26241 0.27409 Eigenvalues --- 0.27905 0.28904 0.29586 0.31579 0.31925 Eigenvalues --- 0.32875 0.33140 0.34231 0.34436 0.34472 Eigenvalues --- 0.34519 0.34646 0.34737 0.34919 0.35326 Eigenvalues --- 0.35351 0.35386 0.35434 0.35475 0.35531 Eigenvalues --- 0.35570 0.35900 0.36015 0.36059 0.36238 Eigenvalues --- 0.37054 0.41049 0.41708 0.42390 0.42703 Eigenvalues --- 0.42890 0.44712 0.45297 0.45398 0.45981 Eigenvalues --- 0.46482 0.46662 0.47057 0.47438 0.47627 Eigenvalues --- 0.48225 0.49530 0.49690 0.50209 0.52255 Eigenvalues --- 0.52803 0.53824 0.55053 0.56263 0.60586 Eigenvalues --- 0.64466 0.65545 1.26541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-5.24361905D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36910 0.63090 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 -0.00000 0.00000 2.65922 R6 1.84522 -0.00000 -0.00000 0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 -0.00000 0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 -0.00000 0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 -0.00000 0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 0.00000 2.44919 R11 2.59867 -0.00000 -0.00000 0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 -0.00000 0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 -0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 -0.00000 0.00000 2.55690 R15 2.19793 -0.00000 -0.00000 -0.00000 -0.00000 2.19793 R16 2.94198 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 -0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 -0.00000 0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 -0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 -0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 -0.00000 0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 -0.00000 0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 -0.00000 0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 -0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 -0.00000 0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 -0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 -0.00000 0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 -0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 -0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 -0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 -0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 -0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 -0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 0.00000 -0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 -0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 -0.00000 0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 -0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 -0.00000 -0.00000 -0.00000 1.56037 A2 1.86159 0.00000 0.00000 -0.00000 0.00000 1.86160 A3 2.09053 -0.00000 -0.00000 0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 -0.00000 0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 -0.00000 -0.00000 0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 -0.00000 0.00000 1.78977 A8 1.78944 -0.00000 -0.00000 0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 -0.00000 0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 -0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 -0.00000 0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 -0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 0.00000 1.91769 A15 1.93929 -0.00000 -0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 -0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 -0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 -0.00000 0.00000 -0.00000 1.91841 A22 1.90278 -0.00000 -0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 -0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 0.00000 1.95500 A26 1.90753 -0.00000 -0.00000 0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 -0.00000 0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 0.00000 2.03434 A30 1.91917 0.00000 -0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 0.00000 1.89956 A34 1.89710 -0.00000 -0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 -0.00000 0.00000 -0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 0.00000 1.98368 A37 2.12177 0.00000 -0.00000 -0.00000 -0.00000 2.12177 A38 2.17762 -0.00000 -0.00000 0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 0.00000 0.00000 -0.00000 0.00000 2.15579 A42 2.13190 0.00000 -0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 0.00000 2.05467 A44 2.09660 -0.00000 -0.00000 0.00000 0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 0.00000 2.00156 A46 2.07269 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 -0.00000 0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 -0.00000 0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 -0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 -0.00000 0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 -0.00000 0.00000 2.12328 A53 2.09242 0.00000 -0.00000 0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 -0.00000 0.00000 2.14068 A56 2.21432 -0.00000 -0.00000 0.00000 -0.00000 2.21432 A57 1.92203 0.00000 -0.00000 0.00000 -0.00000 1.92203 A58 2.11032 0.00000 0.00000 -0.00000 0.00000 2.11033 A59 2.25076 -0.00000 -0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 -0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 -0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 -0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 -0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 0.00000 2.07634 A66 2.00544 -0.00000 -0.00000 0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 -0.00000 0.00000 2.12206 A68 2.15565 -0.00000 -0.00000 0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 -0.00000 0.00000 -0.00000 2.10797 A70 2.09853 0.00000 -0.00000 0.00000 -0.00000 2.09853 A71 2.07660 -0.00000 0.00000 -0.00000 0.00000 2.07661 A72 2.10711 0.00000 -0.00000 0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 -0.00000 0.00000 2.08983 A78 2.09081 -0.00000 -0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 0.00000 0.00000 -0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 -0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 -0.00000 0.00000 -0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 -0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 -0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 -0.00000 0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 -0.00000 0.00000 -2.84285 D6 -0.75878 0.00000 0.00000 -0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 -0.00000 0.00000 1.35409 D8 3.00361 -0.00000 -0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 -0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 0.00000 -0.00000 0.00000 -0.00000 -1.01686 D11 1.05958 -0.00000 -0.00000 0.00000 -0.00000 1.05958 D12 3.12965 -0.00000 -0.00000 0.00000 -0.00000 3.12965 D13 1.93617 0.00000 -0.00000 0.00000 0.00000 1.93617 D14 -2.27057 -0.00000 -0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 -0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 -0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 -0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 0.00000 0.00000 -0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 -0.00000 0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 -0.00000 0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 -0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 0.00000 0.00000 -0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 -0.00000 0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99483 D33 -2.98587 0.00000 0.00000 -0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 -0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 0.00000 0.00000 -0.00000 0.00000 1.21861 D36 1.18900 -0.00000 -0.00000 0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 -0.00000 0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 -0.00000 0.00000 -0.00000 -0.88971 D39 1.24371 -0.00000 -0.00000 0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 -0.00000 0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 -0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 -0.00000 0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 -0.00000 0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 -0.00000 0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 -0.00000 0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 -0.00000 0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 -0.00000 -0.00000 -0.00000 1.21289 D48 -3.04498 -0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 -0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 -0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 -0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 -0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 -0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 -0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 -0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 -0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 -0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 -0.00000 0.00000 1.88657 D64 -1.23761 0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 -0.00000 0.00000 -2.23446 D66 0.92454 -0.00000 -0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 0.00000 0.00000 -0.00000 0.00000 -0.14732 D68 3.01168 -0.00000 -0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 0.00000 0.00000 -0.00000 0.00000 -0.00364 D70 3.12959 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 -0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 -0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 -0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 -0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 -0.00000 -0.00000 0.00000 0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 -0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 -0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 -0.00000 0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 -0.00000 0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 0.00000 0.00368 D86 -3.12477 -0.00000 0.00001 -0.00000 0.00001 -3.12476 D87 3.12872 -0.00000 -0.00000 -0.00000 -0.00000 3.12872 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95828 0.00000 0.00005 0.00000 0.00005 -2.95823 D90 0.18617 0.00000 0.00005 0.00000 0.00005 0.18622 D91 0.20047 0.00000 0.00005 0.00000 0.00005 0.20052 D92 -2.93827 0.00000 0.00005 0.00000 0.00005 -2.93822 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 -0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00001 0.00000 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 -0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00001 0.00000 0.00001 -3.11829 D105 3.13129 -0.00000 -0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 -0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 -0.00000 0.00000 -0.00000 -0.00753 D108 3.13730 0.00000 -0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 -0.00000 0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 -0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 -0.00000 -0.00000 -0.00000 3.12315 D112 -0.01171 -0.00000 -0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 -0.00000 0.00000 0.00140 D114 -3.13818 0.00000 0.00000 -0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 -0.00000 0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 -0.00000 0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 -0.00000 0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 -0.00000 0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.856354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666342 2.622482 2 9 0 -3.555398 -0.966413 1.769294 3 9 0 -6.962337 -0.892107 -1.447335 4 8 0 -0.771059 0.250109 -1.225935 5 7 0 -2.107290 1.983594 0.748230 6 7 0 1.548477 -1.080828 0.259655 7 7 0 -1.831403 2.689223 -0.369661 8 7 0 -3.692639 3.487774 0.625285 9 7 0 8.589021 0.983219 -1.724636 10 6 0 -1.492579 -0.226753 -0.115882 11 6 0 -0.878225 -1.597556 0.293009 12 6 0 -1.353534 0.788751 1.046296 13 6 0 -2.971504 -0.419542 -0.464817 14 6 0 -0.803505 -2.546899 -0.904052 15 6 0 0.481441 -1.427269 0.908637 16 6 0 -3.932299 -0.775423 0.481624 17 6 0 -3.422677 -0.232975 -1.772410 18 6 0 2.645160 -0.978009 1.082926 19 6 0 -5.275447 -0.939933 0.183824 20 6 0 -4.760321 -0.388426 -2.123522 21 6 0 -3.225109 2.461878 1.316283 22 6 0 2.398284 -1.257582 2.404486 23 6 0 -5.667545 -0.739279 -1.133406 24 6 0 3.930255 -0.573914 0.500098 25 6 0 -2.810318 3.580032 -0.396355 26 6 0 5.129164 -0.655841 1.223956 27 6 0 3.962954 -0.088755 -0.816023 28 6 0 6.328588 -0.255207 0.657060 29 6 0 5.157640 0.313103 -1.393432 30 6 0 6.348408 0.233654 -0.657673 31 6 0 7.583537 0.646727 -1.246550 32 1 0 -1.543336 -2.020639 1.053518 33 1 0 -0.298606 1.051321 1.156147 34 1 0 -1.723740 0.385126 1.987499 35 1 0 -0.125567 -2.143515 -1.657499 36 1 0 -1.792200 -2.676836 -1.352165 37 1 0 -0.433340 -3.525586 -0.587633 38 1 0 -0.968635 1.203508 -1.299698 39 1 0 -2.689896 0.035176 -2.525501 40 1 0 -5.988764 -1.212170 0.953026 41 1 0 -5.102124 -0.241718 -3.142310 42 1 0 -3.647409 2.040617 2.217587 43 1 0 3.080203 -1.234542 3.243036 44 1 0 -2.879196 4.322346 -1.179244 45 1 0 5.130927 -1.048368 2.236122 46 1 0 3.033769 -0.031071 -1.373138 47 1 0 7.253809 -0.322606 1.220375 48 1 0 5.177852 0.690764 -2.410799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559710 4.266599 6.299652 0.000000 5 N 4.998815 3.441240 6.054886 2.947509 0.000000 6 N 2.562493 5.323687 8.682361 3.059185 4.795209 7 N 5.880284 4.572850 6.349314 2.794067 1.350446 8 N 7.090412 4.600802 5.845514 4.737629 2.188837 9 N 9.348665 12.786537 15.666476 9.401981 11.023923 10 C 3.819913 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595655 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827262 14 C 3.952128 4.149413 6.400368 2.815655 4.995524 15 C 1.750866 4.153214 7.826036 2.989774 4.285002 16 C 5.223333 1.355221 3.593832 3.736430 3.318721 17 C 6.226159 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935472 4.302285 5.609715 19 C 6.538954 2.339440 2.347033 4.867560 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876632 3.473829 5.731812 4.168592 1.341998 22 C 1.713969 5.994546 10.128738 5.049536 5.792116 23 C 7.491777 3.597001 1.341043 4.996301 4.861070 24 C 3.977937 7.602626 11.069883 5.075485 6.561583 25 C 7.021410 5.090711 6.192242 3.991888 2.086369 26 C 4.708572 8.707208 12.385314 6.452545 7.717461 27 C 4.964609 7.998736 10.972963 4.763794 6.602225 28 C 6.082430 9.971763 13.471556 7.362472 8.728378 29 C 6.284087 9.357192 12.179873 5.931399 7.756060 30 C 6.762601 10.267215 13.381586 7.142128 8.748582 31 C 8.187967 11.652185 14.628424 8.364030 9.983912 32 H 2.799623 2.381622 6.073995 3.308868 4.055259 33 H 3.260589 3.879935 7.413525 2.557238 2.075300 34 H 3.274409 2.286754 6.393145 3.354398 2.058640 35 H 4.394228 4.989211 6.953533 2.516415 5.171827 36 H 4.824114 3.972143 5.470342 3.102526 5.121577 37 H 3.893257 4.674582 7.092397 3.844132 5.910813 38 H 5.154293 4.562742 6.351210 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390486 42 H 5.764203 3.041655 5.746414 4.830854 2.129372 43 H 2.451573 6.802574 11.089160 6.083429 6.594736 44 H 7.967109 6.092790 6.628306 4.585797 3.127419 45 H 4.443003 8.699247 12.642757 6.964575 7.987390 46 H 4.885012 7.359815 10.033396 3.818042 5.915198 47 H 6.789381 10.842267 14.475490 8.408979 9.652547 48 H 7.107215 9.822885 12.280796 6.081745 8.045133 6 7 8 9 10 6 N 0.000000 7 N 5.102246 0.000000 8 N 6.962407 2.256502 0.000000 9 N 7.600457 10.645733 12.752808 0.000000 10 C 3.180959 2.946543 4.380331 10.280602 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540593 2.417661 3.596303 10.323288 1.549594 13 C 4.625191 3.312598 4.120131 11.713267 1.531712 14 C 3.005893 5.362753 6.863181 10.067503 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493764 4.140316 4.272344 12.835258 2.571047 17 C 5.436959 3.610969 4.434614 12.073206 2.543502 18 C 1.375158 5.966424 7.766618 6.859905 4.372918 19 C 6.825800 5.033742 4.722792 14.126719 3.861158 20 C 6.779371 4.596358 4.870402 13.425552 3.838605 21 C 6.037744 2.199207 1.322319 12.288502 3.504496 22 C 2.313810 6.415872 7.923592 7.771490 4.749072 23 C 7.357190 5.201338 4.986103 14.372411 4.327629 24 C 2.446966 6.678417 8.638374 5.392421 5.468737 25 C 6.415065 1.323831 1.353053 11.766592 4.038156 26 C 3.732534 7.885338 9.764844 4.832320 6.769547 27 C 2.823294 6.441349 8.571875 4.834790 5.502007 28 C 4.867139 8.735518 10.697472 3.509378 7.859320 29 C 4.207351 7.452569 9.616715 3.511855 6.793305 30 C 5.060503 8.545295 10.632869 2.592412 7.873156 31 C 6.455622 9.673770 11.778263 1.163095 9.187887 32 H 3.327577 4.928612 5.928364 10.927303 2.141985 33 H 2.959979 2.712984 4.211601 9.343097 2.162661 34 H 3.980185 3.297977 3.919007 10.976825 2.202735 35 H 2.758117 5.284294 7.046030 9.258780 2.814122 36 H 4.037985 5.455405 6.747177 11.013831 2.760630 37 H 3.259193 6.373848 7.828245 10.150128 3.496690 38 H 3.739736 1.953634 4.042726 9.569633 1.929140 39 H 5.192915 3.525425 4.780521 11.346988 2.703412 40 H 7.570206 5.852693 5.241095 14.983371 4.725388 41 H 7.517178 5.193805 5.485484 13.818745 4.710446 42 H 6.369784 3.226828 2.152147 12.899202 3.902478 43 H 3.357138 7.250613 8.661656 7.742306 5.762665 44 H 7.132251 2.102471 2.148144 11.956890 4.873165 45 H 4.091628 8.320681 10.051204 5.636786 7.076568 46 H 2.444196 5.663644 7.849875 5.658017 4.701788 47 H 5.835126 9.702598 11.605941 3.487271 8.848394 48 H 4.841717 7.568999 9.784002 3.491764 7.113588 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371765 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822767 20 C 4.729934 4.799968 2.439699 4.669315 6.144042 21 C 4.799370 2.524884 3.396942 5.990150 5.387964 22 C 3.912727 4.484227 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483941 6.970593 5.317216 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132841 26 C 6.151602 6.644078 8.278201 6.580355 4.721848 27 C 5.190708 5.701166 6.951221 5.363707 4.109380 28 C 7.339795 7.762496 9.368955 7.652168 5.968764 29 C 6.551822 6.969498 8.214748 6.629808 5.495021 30 C 7.515408 7.907689 9.344764 7.677372 6.295498 31 C 8.888671 9.227597 10.637525 8.981037 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173320 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473932 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701962 6.235200 5.548601 43 H 4.950110 5.345784 7.143918 5.831278 3.498589 44 H 6.420019 4.446006 4.796293 7.181278 6.979341 45 H 6.339338 6.843896 8.563871 6.879227 4.850103 46 H 4.531404 5.076830 6.085989 4.612386 3.697330 47 H 8.283446 8.680539 10.363701 8.624440 6.868946 48 H 7.015915 7.390542 8.451724 6.966303 6.128703 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417146 4.103814 6.807888 4.130214 4.723702 22 C 6.633713 7.237394 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218403 9.079862 25 C 4.582540 4.099699 7.261284 5.181077 4.747028 26 C 9.092605 9.071439 2.508776 10.460330 10.444090 27 C 8.030592 7.448693 2.476563 9.331251 8.825807 28 C 10.275563 10.049378 3.777757 11.633848 11.432990 29 C 9.344930 8.606026 3.756578 10.625778 9.969510 30 C 10.392746 9.845532 4.267536 11.713216 11.222279 31 C 11.731307 11.053831 5.696823 13.035219 12.418190 32 H 2.754046 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576213 5.447885 5.721538 34 H 2.914149 4.171972 4.665155 4.198053 5.169109 35 H 4.575886 3.812388 4.067587 5.600031 4.977796 36 H 3.399732 2.967747 5.339086 4.184389 3.826428 37 H 4.577053 4.602295 4.331060 5.543171 5.560889 38 H 3.984041 2.882580 4.847208 5.034264 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320363 4.597804 7.070783 3.958583 5.097455 43 H 7.550587 8.273167 2.218366 8.902947 9.538850 44 H 5.463950 4.625815 7.983087 5.940670 5.159619 45 H 9.235519 9.481421 2.741140 10.607370 10.829533 46 H 7.247089 6.471931 2.660819 8.502543 7.838279 47 H 11.219617 11.088379 4.657048 12.587207 12.470978 48 H 9.670091 8.673520 4.626602 10.893242 10.000723 21 22 23 24 25 21 C 0.000000 22 C 6.829430 0.000000 23 C 4.713159 8.822863 0.000000 24 C 7.815461 2.537919 9.737219 0.000000 25 C 2.086972 7.640468 5.231007 7.968326 0.000000 26 C 8.917543 3.035367 11.051381 1.402877 9.143489 27 C 7.919641 3.766435 9.657661 1.403077 7.714488 28 C 9.954409 4.416508 12.138669 2.424502 9.966862 29 C 9.068091 4.950281 10.879327 2.424609 8.669218 30 C 10.025653 5.215754 12.064661 2.800011 9.754424 31 C 11.255653 6.621428 13.323850 4.229328 10.833251 32 H 4.794827 4.236005 4.840828 5.688540 5.922405 33 H 3.252651 3.763323 6.105228 4.577669 3.887588 34 H 2.649064 4.456843 5.153439 5.924507 4.131686 35 H 6.297634 4.863582 5.741086 4.854747 6.446500 36 H 5.964916 5.804039 4.338235 6.371785 6.410814 37 H 6.875216 4.702629 5.954685 5.379265 7.495093 38 H 3.676755 5.578000 5.087419 5.513403 3.139377 39 H 4.575439 7.201775 3.376996 7.304221 4.136879 40 H 4.611764 8.511837 2.163332 9.949847 5.906653 41 H 5.541811 9.383765 2.145451 9.744812 5.234350 42 H 1.080808 6.889372 4.799784 8.197959 3.146937 43 H 7.558629 1.081069 9.793958 2.946647 8.433477 44 H 3.131877 8.475288 5.779017 8.553489 1.081059 45 H 9.109954 2.745807 11.316194 2.163446 9.561139 46 H 7.254057 4.022265 8.733378 2.146481 6.938841 47 H 10.842983 5.084528 13.140596 3.409980 10.914717 48 H 9.361504 5.891436 11.013600 3.410166 8.730218 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812780 6.127527 8.077197 7.505798 8.383891 33 H 5.690315 4.832196 6.773167 6.067614 6.938394 34 H 6.973443 6.357892 8.186579 7.667416 8.495849 35 H 6.174800 4.652540 7.111892 5.832408 6.968711 36 H 7.656768 6.333041 8.709102 7.565826 8.673106 37 H 6.516037 5.584924 7.613693 6.829635 7.754283 38 H 6.856322 5.120981 7.694557 6.191353 7.408908 39 H 8.699059 6.870086 9.567971 7.933640 9.231420 40 H 11.135134 10.169970 12.358015 11.492373 12.525596 41 H 11.131712 9.360056 12.045603 10.422531 11.726639 42 H 9.235064 8.464906 10.355025 9.672262 10.556921 43 H 2.934249 4.309065 4.265955 5.311100 5.296442 44 H 9.730958 8.148911 10.445539 8.983910 10.106340 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250141 3.316146 0.000000 34 H 9.856618 2.587000 1.779317 0.000000 35 H 8.208814 3.061827 4.260696 4.715315 0.000000 36 H 9.947948 2.505960 4.735146 4.531408 1.776324 37 H 9.061606 2.488038 4.899694 4.856965 1.774671 38 H 8.570442 4.032744 2.550152 3.470676 3.470065 39 H 10.370783 4.283731 4.506146 4.628508 3.475040 40 H 13.874473 4.519463 6.127198 4.670323 6.485316 41 H 12.857264 5.782257 6.574380 6.174249 5.530607 42 H 11.835426 4.719743 3.649636 2.548351 6.702733 43 H 6.631408 5.175814 4.582208 5.222793 5.926082 44 H 11.089792 6.855888 4.776306 5.183149 7.044044 45 H 4.584501 6.847602 5.920715 7.007366 6.632523 46 H 4.601720 5.549498 4.321294 5.839606 3.811127 47 H 2.670963 8.961078 7.676638 9.038017 8.127303 48 H 2.672964 8.032905 6.545586 8.189653 6.060269 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088298 4.639655 2.414608 0.000000 40 H 5.007025 6.211944 6.009323 4.953640 0.000000 41 H 4.482189 6.253615 4.750750 2.505188 4.301126 42 H 6.199943 7.012996 4.499764 5.237892 4.202581 43 H 6.851014 5.680484 6.555426 8.257254 9.353652 44 H 7.085197 8.241495 3.659495 4.497562 6.696779 45 H 7.966015 6.713514 7.401190 9.220216 11.194672 46 H 5.503680 4.984928 4.189131 5.838893 9.392132 47 H 9.694877 8.521751 8.734321 10.631879 13.275110 48 H 7.813006 7.251691 6.267117 7.895848 11.816505 41 42 43 44 45 41 H 0.000000 42 H 6.004477 0.000000 43 H 10.426352 7.552415 0.000000 44 H 5.442951 4.163520 9.270922 0.000000 45 H 11.588509 9.305984 2.292162 10.230902 0.000000 46 H 8.328691 7.862782 4.770698 7.345270 4.296478 47 H 13.103764 11.198920 4.726708 11.402260 2.462742 48 H 10.348069 10.056306 6.330307 8.923068 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991998358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448514465 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 5.23D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000239 -0.000000777 -0.000000538 2 9 0.000000182 -0.000000203 0.000000238 3 9 -0.000000325 0.000000889 0.000000767 4 8 -0.000000162 0.000000390 0.000000211 5 7 0.000000163 0.000000008 0.000000878 6 7 -0.000000222 -0.000000242 -0.000000460 7 7 0.000000179 0.000000195 0.000001010 8 7 0.000000323 0.000000072 0.000001541 9 7 -0.000000178 -0.000000216 -0.000000956 10 6 -0.000000073 0.000000112 0.000000174 11 6 -0.000000057 -0.000000028 -0.000000233 12 6 0.000000237 -0.000000195 0.000000421 13 6 -0.000000150 0.000000326 0.000000301 14 6 -0.000000308 0.000000298 -0.000000544 15 6 0.000000165 -0.000000239 -0.000000528 16 6 0.000000110 0.000000178 0.000000331 17 6 -0.000000196 0.000000706 0.000000545 18 6 0.000000025 -0.000000503 -0.000000721 19 6 -0.000000018 0.000000331 0.000000569 20 6 -0.000000293 0.000000919 0.000000566 21 6 0.000000461 -0.000000174 0.000001128 22 6 0.000000257 -0.000000844 -0.000000538 23 6 -0.000000198 0.000000713 0.000000650 24 6 0.000000116 -0.000000433 -0.000000679 25 6 0.000000276 0.000000312 0.000001295 26 6 0.000000275 -0.000000693 -0.000000881 27 6 -0.000000103 -0.000000068 -0.000000688 28 6 0.000000080 -0.000000570 -0.000001181 29 6 0.000000088 -0.000000045 -0.000000555 30 6 0.000000043 -0.000000293 -0.000000870 31 6 -0.000000438 -0.000000361 -0.000000760 32 1 0.000000027 -0.000000169 -0.000000310 33 1 0.000000235 -0.000000290 0.000000337 34 1 0.000000338 -0.000000388 0.000000340 35 1 -0.000000405 0.000000417 -0.000000518 36 1 -0.000000368 0.000000478 -0.000000425 37 1 -0.000000343 0.000000181 -0.000000860 38 1 -0.000000069 0.000000387 0.000000458 39 1 -0.000000371 0.000000851 0.000000418 40 1 0.000000048 0.000000186 0.000000562 41 1 -0.000000470 0.000001202 0.000000674 42 1 0.000000498 -0.000000297 0.000001039 43 1 0.000000418 -0.000001096 -0.000000720 44 1 0.000000161 0.000000538 0.000001551 45 1 0.000000232 -0.000000978 -0.000000984 46 1 -0.000000211 0.000000096 -0.000000431 47 1 0.000000097 -0.000000872 -0.000001113 48 1 -0.000000317 0.000000190 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001551 RMS 0.000000542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000384 RMS 0.000000045 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 85 DE= -7.46D-11 DEPred=-2.86D-11 R= 2.61D+00 Trust test= 2.61D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00120 0.00333 0.00369 0.00487 0.00542 Eigenvalues --- 0.00824 0.01010 0.01326 0.01397 0.01512 Eigenvalues --- 0.01815 0.01864 0.01895 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02240 0.02244 0.02254 0.02265 0.02342 Eigenvalues --- 0.02479 0.02500 0.02535 0.02827 0.03989 Eigenvalues --- 0.04744 0.04944 0.05085 0.05512 0.05650 Eigenvalues --- 0.05699 0.05702 0.05910 0.06577 0.06615 Eigenvalues --- 0.07511 0.07969 0.08331 0.09227 0.12434 Eigenvalues --- 0.14641 0.15003 0.15894 0.15938 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16022 0.16088 0.16211 0.16565 0.16905 Eigenvalues --- 0.17415 0.19482 0.20380 0.21862 0.22287 Eigenvalues --- 0.22666 0.22861 0.23434 0.23871 0.24092 Eigenvalues --- 0.24557 0.24689 0.24810 0.24997 0.25038 Eigenvalues --- 0.25159 0.25495 0.25872 0.26236 0.27425 Eigenvalues --- 0.27906 0.28927 0.29589 0.31597 0.31947 Eigenvalues --- 0.32868 0.33153 0.34235 0.34436 0.34472 Eigenvalues --- 0.34520 0.34643 0.34742 0.34919 0.35325 Eigenvalues --- 0.35351 0.35384 0.35438 0.35477 0.35531 Eigenvalues --- 0.35570 0.35901 0.36016 0.36057 0.36239 Eigenvalues --- 0.37055 0.41080 0.41704 0.42398 0.42748 Eigenvalues --- 0.42889 0.44726 0.45337 0.45403 0.46056 Eigenvalues --- 0.46478 0.46713 0.47036 0.47442 0.47623 Eigenvalues --- 0.48253 0.49551 0.49695 0.50236 0.52273 Eigenvalues --- 0.52798 0.53833 0.55083 0.56269 0.60598 Eigenvalues --- 0.64468 0.65612 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.34320828D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65100 0.34900 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 -0.00000 0.00000 -0.00000 3.30866 R2 3.23893 0.00000 -0.00000 0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 -0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 -0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 0.00000 2.19793 R16 2.94199 0.00000 -0.00000 0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 -0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 -0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 -0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 -0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 -0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 -0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 -0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 0.00000 -0.00000 0.00000 -0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 0.00000 -0.00000 0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 -0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 -0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 -0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 -0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 -0.00000 0.00000 1.56037 A2 1.86160 0.00000 -0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 0.00000 2.09053 A4 1.91170 0.00000 -0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 -0.00000 0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 -0.00000 0.00000 1.95712 A7 1.78977 -0.00000 -0.00000 0.00000 -0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 -0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 -0.00000 0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 -0.00000 0.00000 1.90713 A14 1.91769 0.00000 -0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 -0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 0.00000 0.00000 1.85755 A18 1.92501 0.00000 -0.00000 -0.00000 -0.00000 1.92501 A19 1.91059 -0.00000 -0.00000 0.00000 0.00000 1.91059 A20 1.88478 0.00000 -0.00000 0.00000 0.00000 1.88478 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 0.00000 0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 -0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 -0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 -0.00000 0.00000 -0.00000 1.92875 A32 1.92375 0.00000 -0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 -0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 -0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 0.00000 2.17761 A39 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 0.00000 -0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 -0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 -0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 -0.00000 0.00000 -0.00000 2.00156 A46 2.07270 0.00000 -0.00000 0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 0.00000 0.00000 -0.00000 0.00000 2.11215 A50 2.12185 0.00000 -0.00000 0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 -0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 -0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 0.00000 1.92203 A58 2.11033 0.00000 -0.00000 0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 -0.00000 0.00000 2.25076 A60 2.06930 0.00000 -0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 0.00000 2.08622 A62 2.12766 -0.00000 -0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 -0.00000 0.00000 2.12618 A64 2.08067 0.00000 -0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 -0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 -0.00000 0.00000 0.00000 2.12206 A68 2.15565 0.00000 0.00000 -0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 0.00000 2.09853 A71 2.07661 0.00000 -0.00000 0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 -0.00000 0.00000 2.10711 A73 2.07157 0.00000 -0.00000 0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 -0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 -0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 -0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 -0.00000 0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 -0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 -0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 -0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84285 0.00000 -0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 -0.00000 0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 0.00000 -0.00000 1.35409 D8 3.00362 0.00000 -0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 -0.00000 -0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 -0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 -0.00000 -0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 -0.00000 0.00000 0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 -0.00000 0.00000 -0.00000 3.12128 D22 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12615 0.00000 -0.00000 0.00000 -0.00000 -3.12615 D24 -0.00321 -0.00000 -0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 -0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 0.00000 0.01894 D27 -3.12899 -0.00000 -0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 0.00000 -0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 -0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 -0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 -0.00000 -0.00000 -0.00000 1.23792 D32 -2.99483 -0.00000 -0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 -0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83183 0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 -0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 -0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 -0.00000 0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 -0.00000 0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 -0.00000 0.00000 1.21289 D48 -3.04497 -0.00000 -0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 -0.00000 -0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 -0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 -0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 0.00000 0.00000 -0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 -0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 0.00000 -1.02879 D63 1.88657 -0.00000 -0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 -0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 -0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 -0.00000 -0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 -0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 -0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 -0.00000 -0.00000 3.12959 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 -0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 -0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 -0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 -0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 -0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 -0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 0.00000 -0.00000 -0.00000 -0.00000 -3.12476 D87 3.12872 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D89 -2.95823 -0.00000 -0.00002 0.00000 -0.00002 -2.95825 D90 0.18622 -0.00000 -0.00002 0.00000 -0.00002 0.18620 D91 0.20052 -0.00000 -0.00002 -0.00000 -0.00002 0.20050 D92 -2.93822 -0.00000 -0.00002 -0.00000 -0.00002 -2.93823 D93 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 -0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 -0.00000 0.00000 0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00000 0.00000 -0.00000 0.02615 D103 0.00902 0.00000 -0.00000 0.00000 -0.00000 0.00902 D104 -3.11829 -0.00000 -0.00000 0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 -0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 -0.00000 0.00000 -0.00706 D107 -0.00753 0.00000 0.00000 -0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 -0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 -0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 -0.00000 -0.00000 -3.13920 D111 3.12315 0.00000 0.00000 -0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 -0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.196504D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666342 2.622481 2 9 0 -3.555400 -0.966418 1.769291 3 9 0 -6.962336 -0.892105 -1.447340 4 8 0 -0.771058 0.250113 -1.225932 5 7 0 -2.107292 1.983593 0.748236 6 7 0 1.548478 -1.080828 0.259653 7 7 0 -1.831406 2.689224 -0.369654 8 7 0 -3.692642 3.487773 0.625294 9 7 0 8.589022 0.983211 -1.724640 10 6 0 -1.492579 -0.226751 -0.115882 11 6 0 -0.878225 -1.597555 0.293008 12 6 0 -1.353535 0.788750 1.046300 13 6 0 -2.971504 -0.419541 -0.464818 14 6 0 -0.803504 -2.546896 -0.904055 15 6 0 0.481441 -1.427268 0.908636 16 6 0 -3.932299 -0.775425 0.481622 17 6 0 -3.422676 -0.232971 -1.772411 18 6 0 2.645160 -0.978009 1.082925 19 6 0 -5.275447 -0.939935 0.183821 20 6 0 -4.760319 -0.388422 -2.123524 21 6 0 -3.225112 2.461875 1.316290 22 6 0 2.398283 -1.257581 2.404486 23 6 0 -5.667544 -0.739277 -1.133410 24 6 0 3.930256 -0.573914 0.500097 25 6 0 -2.810320 3.580033 -0.396346 26 6 0 5.129162 -0.655822 1.223962 27 6 0 3.962958 -0.088775 -0.816032 28 6 0 6.328586 -0.255190 0.657065 29 6 0 5.157644 0.313081 -1.393441 30 6 0 6.348409 0.233651 -0.657676 31 6 0 7.583539 0.646721 -1.246553 32 1 0 -1.543335 -2.020640 1.053515 33 1 0 -0.298608 1.051320 1.156152 34 1 0 -1.723742 0.385123 1.987501 35 1 0 -0.125566 -2.143511 -1.657502 36 1 0 -1.792199 -2.676833 -1.352169 37 1 0 -0.433339 -3.525583 -0.587639 38 1 0 -0.968635 1.203512 -1.299694 39 1 0 -2.689894 0.035183 -2.525500 40 1 0 -5.988764 -1.212174 0.953021 41 1 0 -5.102122 -0.241711 -3.142312 42 1 0 -3.647411 2.040612 2.217593 43 1 0 3.080203 -1.234543 3.243035 44 1 0 -2.879199 4.322349 -1.179233 45 1 0 5.130923 -1.048331 2.236135 46 1 0 3.033775 -0.031105 -1.373151 47 1 0 7.253804 -0.322574 1.220385 48 1 0 5.177859 0.690726 -2.410814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559708 4.266599 6.299652 0.000000 5 N 4.998812 3.441240 6.054886 2.947510 0.000000 6 N 2.562493 5.323688 8.682361 3.059185 4.795210 7 N 5.880281 4.572850 6.349313 2.794068 1.350446 8 N 7.090409 4.600802 5.845515 4.737630 2.188836 9 N 9.348665 12.786539 15.666476 9.401981 11.023930 10 C 3.819911 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595653 2.907152 6.364130 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952129 4.149412 6.400368 2.815655 4.995524 15 C 1.750866 4.153215 7.826037 2.989773 4.285003 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226159 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238443 9.935472 4.302284 5.609715 19 C 6.538955 2.339440 2.347034 4.867560 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876629 3.473830 5.731813 4.168593 1.341998 22 C 1.713969 5.994547 10.128738 5.049534 5.792114 23 C 7.491778 3.597001 1.341043 4.996301 4.861070 24 C 3.977937 7.602628 11.069883 5.075485 6.561585 25 C 7.021408 5.090712 6.192241 3.991888 2.086369 26 C 4.708572 8.707207 12.385314 6.452541 7.717454 27 C 4.964610 7.998740 10.972964 4.763798 6.602240 28 C 6.082430 9.971763 13.471555 7.362469 8.728373 29 C 6.284088 9.357197 12.179873 5.931403 7.756075 30 C 6.762602 10.267218 13.381586 7.142128 8.748587 31 C 8.187967 11.652187 14.628424 8.364031 9.983918 32 H 2.799623 2.381621 6.073997 3.308868 4.055259 33 H 3.260586 3.879935 7.413525 2.557238 2.075300 34 H 3.274407 2.286754 6.393145 3.354398 2.058640 35 H 4.394229 4.989210 6.953532 2.516415 5.171827 36 H 4.824115 3.972141 5.470341 3.102527 5.121577 37 H 3.893258 4.674581 7.092397 3.844133 5.910813 38 H 5.154291 4.562742 6.351210 0.976446 2.469632 39 H 6.420027 4.494167 4.502894 2.327446 3.853969 40 H 6.955487 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599297 4.761566 5.390486 42 H 5.764201 3.041656 5.746416 4.830855 2.129372 43 H 2.451573 6.802575 11.089160 6.083427 6.594735 44 H 7.967106 6.092790 6.628305 4.585798 3.127419 45 H 4.443003 8.699244 12.642757 6.964570 7.987375 46 H 4.885014 7.359822 10.033398 3.818051 5.915223 47 H 6.789380 10.842266 14.475489 8.408975 9.652537 48 H 7.107216 9.822892 12.280797 6.081751 8.045156 6 7 8 9 10 6 N 0.000000 7 N 5.102248 0.000000 8 N 6.962409 2.256502 0.000000 9 N 7.600457 10.645740 12.752815 0.000000 10 C 3.180959 2.946543 4.380332 10.280603 0.000000 11 C 2.481331 4.441188 5.821677 10.017985 1.556832 12 C 3.540595 2.417661 3.596303 10.323293 1.549594 13 C 4.625191 3.312597 4.120132 11.713267 1.531712 14 C 3.005892 5.362753 6.863181 10.067500 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493765 4.140316 4.272345 12.835259 2.571047 17 C 5.436958 3.610968 4.434614 12.073205 2.543502 18 C 1.375158 5.966424 7.766619 6.859905 4.372918 19 C 6.825800 5.033741 4.722793 14.126720 3.861158 20 C 6.779371 4.596357 4.870403 13.425550 3.838605 21 C 6.037746 2.199207 1.322319 12.288509 3.504497 22 C 2.313810 6.415870 7.923590 7.771491 4.749071 23 C 7.357190 5.201337 4.986104 14.372411 4.327629 24 C 2.446966 6.678419 8.638376 5.392421 5.468738 25 C 6.415067 1.323831 1.353053 11.766599 4.038157 26 C 3.732535 7.885331 9.764835 4.832320 6.769545 27 C 2.823293 6.441365 8.571891 4.834790 5.502012 28 C 4.867140 8.735513 10.697466 3.509377 7.859318 29 C 4.207349 7.452585 9.616732 3.511854 6.793310 30 C 5.060503 8.545301 10.632875 2.592412 7.873158 31 C 6.455621 9.673776 11.778270 1.163095 9.187888 32 H 3.327577 4.928612 5.928364 10.927302 2.141985 33 H 2.959981 2.712984 4.211601 9.343103 2.162661 34 H 3.980187 3.297977 3.919007 10.976830 2.202735 35 H 2.758116 5.284294 7.046030 9.258777 2.814122 36 H 4.037985 5.455405 6.747178 11.013828 2.760630 37 H 3.259192 6.373848 7.828246 10.150123 3.496690 38 H 3.739736 1.953634 4.042727 9.569635 1.929140 39 H 5.192914 3.525424 4.780522 11.346986 2.703412 40 H 7.570206 5.852692 5.241096 14.983372 4.725388 41 H 7.517177 5.193804 5.485484 13.818743 4.710446 42 H 6.369786 3.226828 2.152147 12.899209 3.902479 43 H 3.357138 7.250612 8.661655 7.742307 5.762665 44 H 7.132253 2.102471 2.148145 11.956898 4.873165 45 H 4.091631 8.320665 10.051186 5.636785 7.076564 46 H 2.444193 5.663672 7.849903 5.658016 4.701797 47 H 5.835127 9.702587 11.605928 3.487270 8.848391 48 H 4.841715 7.569024 9.784028 3.491764 7.113594 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853254 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371766 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729935 4.799967 2.439699 4.669315 6.144042 21 C 4.799371 2.524884 3.396943 5.990151 5.387964 22 C 3.912726 4.484226 6.145716 4.781236 2.437343 23 C 5.070393 5.069188 2.796047 5.194129 6.515620 24 C 4.920591 5.483944 6.970594 5.317215 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132841 26 C 6.151604 6.644074 8.278199 6.580360 4.721849 27 C 5.190707 5.701178 6.951224 5.363699 4.109380 28 C 7.339796 7.762493 9.368954 7.652171 5.968765 29 C 6.551821 6.969509 8.214751 6.629801 5.495020 30 C 7.515408 7.907693 9.344765 7.677369 6.295498 31 C 8.888671 9.227602 10.637525 8.981034 7.706235 32 H 1.095328 2.815803 2.628406 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176905 2.610200 34 H 2.741754 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173320 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413268 2.709761 3.774832 3.728330 39 H 3.727193 3.887348 2.128965 3.585343 4.897900 40 H 5.167373 5.049529 3.426718 5.667198 6.473932 41 H 5.610796 5.714736 3.426387 5.366730 6.999421 42 H 4.960714 2.863730 3.701963 6.235200 5.548602 43 H 4.950110 5.345783 7.143917 5.831278 3.498589 44 H 6.420019 4.446006 4.796293 7.181278 6.979341 45 H 6.339341 6.843886 8.563868 6.879237 4.850105 46 H 4.531401 5.076850 6.085995 4.612371 3.697328 47 H 8.283448 8.680533 10.363698 8.624446 6.868947 48 H 7.015913 7.390558 8.451728 6.966291 6.128701 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417147 4.103815 6.807889 4.130215 4.723703 22 C 6.633713 7.237393 1.373183 7.994898 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865158 7.703645 1.467805 9.218404 9.079861 25 C 4.582540 4.099699 7.261284 5.181077 4.747028 26 C 9.092604 9.071438 2.508776 10.460330 10.444089 27 C 8.030596 7.448694 2.476563 9.331254 8.825808 28 C 10.275562 10.049376 3.777757 11.633848 11.432989 29 C 9.344933 8.606027 3.756578 10.625780 9.969510 30 C 10.392747 9.845531 4.267536 11.713217 11.222278 31 C 11.731308 11.053830 5.696823 13.035220 12.418189 32 H 2.754046 3.835823 4.316415 3.981576 4.806942 33 H 4.122584 4.470535 3.576214 5.447885 5.721538 34 H 2.914149 4.171972 4.665157 4.198053 5.169109 35 H 4.575885 3.812388 4.067586 5.600030 4.977795 36 H 3.399731 2.967747 5.339086 4.184387 3.826428 37 H 4.577053 4.602295 4.331059 5.543170 5.560889 38 H 3.984041 2.882579 4.847207 5.034264 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638076 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084566 42 H 3.320365 4.597805 7.070784 3.958585 5.097457 43 H 7.550588 8.273166 2.218367 8.902947 9.538850 44 H 5.463950 4.625815 7.983087 5.940669 5.159618 45 H 9.235517 9.481419 2.741141 10.607369 10.829532 46 H 7.247095 6.471934 2.660819 8.502547 7.838281 47 H 11.219615 11.088377 4.657048 12.587206 12.470975 48 H 9.670096 8.673522 4.626602 10.893245 10.000724 21 22 23 24 25 21 C 0.000000 22 C 6.829429 0.000000 23 C 4.713161 8.822863 0.000000 24 C 7.815463 2.537919 9.737219 0.000000 25 C 2.086972 7.640466 5.231007 7.968328 0.000000 26 C 8.917536 3.035366 11.051380 1.402877 9.143481 27 C 7.919656 3.766437 9.657662 1.403077 7.714505 28 C 9.954404 4.416508 12.138668 2.424502 9.966856 29 C 9.068107 4.950283 10.879328 2.424609 8.669235 30 C 10.025658 5.215755 12.064661 2.800012 9.754429 31 C 11.255659 6.621429 13.323850 4.229328 10.833258 32 H 4.794827 4.236005 4.840829 5.688540 5.922405 33 H 3.252650 3.763321 6.105228 4.577672 3.887588 34 H 2.649063 4.456843 5.153438 5.924509 4.131686 35 H 6.297634 4.863582 5.741085 4.854746 6.446501 36 H 5.964917 5.804039 4.338234 6.371785 6.410815 37 H 6.875216 4.702630 5.954684 5.379264 7.495093 38 H 3.676756 5.577998 5.087418 5.513404 3.139378 39 H 4.575440 7.201774 3.376996 7.304220 4.136879 40 H 4.611765 8.511838 2.163332 9.949848 5.906653 41 H 5.541811 9.383764 2.145451 9.744811 5.234349 42 H 1.080808 6.889371 4.799786 8.197961 3.146937 43 H 7.558627 1.081069 9.793959 2.946648 8.433475 44 H 3.131877 8.475286 5.779016 8.553491 1.081059 45 H 9.109938 2.745805 11.316193 2.163446 9.561122 46 H 7.254082 4.022267 8.733381 2.146481 6.938870 47 H 10.842972 5.084527 13.140595 3.409980 10.914704 48 H 9.361527 5.891438 11.013602 3.410165 8.730245 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719530 2.451961 2.453131 1.429318 32 H 6.812782 6.127526 8.077198 7.505796 8.383891 33 H 5.690309 4.832211 6.773164 6.067628 6.938400 34 H 6.973439 6.357903 8.186577 7.667427 8.495853 35 H 6.174805 4.652531 7.111895 5.832400 6.968709 36 H 7.656772 6.333034 8.709105 7.565818 8.673104 37 H 6.516045 5.584912 7.613697 6.829623 7.754280 38 H 6.856317 5.120990 7.694553 6.191361 7.408910 39 H 8.699057 6.870087 9.567969 7.933640 9.231418 40 H 11.135134 10.169973 12.358014 11.492376 12.525598 41 H 11.131711 9.360055 12.045602 10.422530 11.726638 42 H 9.235057 8.464920 10.355021 9.672276 10.556926 43 H 2.934248 4.309068 4.265954 5.311104 5.296443 44 H 9.730949 8.148928 10.445532 8.983928 10.106345 45 H 1.085615 3.405967 2.134697 3.876593 3.391148 46 H 3.394983 1.084937 3.876567 2.151673 3.401293 47 H 2.150622 3.877026 1.085311 3.410283 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250147 3.316145 0.000000 34 H 9.856623 2.587000 1.779317 0.000000 35 H 8.208810 3.061827 4.260697 4.715315 0.000000 36 H 9.947945 2.505960 4.735146 4.531407 1.776323 37 H 9.061601 2.488038 4.899694 4.856965 1.774671 38 H 8.570444 4.032744 2.550152 3.470676 3.470065 39 H 10.370781 4.283731 4.506146 4.628508 3.475040 40 H 13.874474 4.519464 6.127198 4.670323 6.485315 41 H 12.857262 5.782258 6.574379 6.174248 5.530606 42 H 11.835432 4.719743 3.649635 2.548350 6.702733 43 H 6.631410 5.175814 4.582206 5.222793 5.926082 44 H 11.089799 6.855888 4.776306 5.183149 7.044045 45 H 4.584500 6.847605 5.920701 7.007356 6.632534 46 H 4.601719 5.549496 4.321319 5.839623 3.811109 47 H 2.670963 8.961079 7.676630 9.038011 8.127309 48 H 2.672963 8.032903 6.545606 8.189668 6.060255 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812267 0.000000 39 H 3.088299 4.639656 2.414608 0.000000 40 H 5.007024 6.211944 6.009323 4.953640 0.000000 41 H 4.482189 6.253615 4.750750 2.505188 4.301126 42 H 6.199944 7.012996 4.499765 5.237893 4.202583 43 H 6.851014 5.680485 6.555424 8.257253 9.353653 44 H 7.085197 8.241496 3.659495 4.497562 6.696779 45 H 7.966025 6.713530 7.401181 9.220214 11.194671 46 H 5.503666 4.984907 4.189148 5.838895 9.392136 47 H 9.694882 8.521760 8.734314 10.631876 13.275108 48 H 7.812995 7.251674 6.267130 7.895849 11.816509 41 42 43 44 45 41 H 0.000000 42 H 6.004478 0.000000 43 H 10.426351 7.552414 0.000000 44 H 5.442950 4.163520 9.270921 0.000000 45 H 11.588508 9.305969 2.292156 10.230884 0.000000 46 H 8.328692 7.862805 4.770702 7.345299 4.296478 47 H 13.103762 11.198909 4.726706 11.402247 2.462742 48 H 10.348069 10.056328 6.330310 8.923097 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631487 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991184470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4447700672 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3328 2933. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1382 242. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000287 -0.000000745 -0.000000515 2 9 0.000000199 -0.000000215 0.000000302 3 9 -0.000000244 0.000000896 0.000000787 4 8 -0.000000154 0.000000372 0.000000175 5 7 0.000000342 -0.000000050 0.000000755 6 7 0.000000108 -0.000000171 -0.000000515 7 7 0.000000101 0.000000216 0.000001045 8 7 0.000000297 0.000000174 0.000001423 9 7 -0.000000129 -0.000000196 -0.000000981 10 6 -0.000000022 0.000000177 0.000000185 11 6 -0.000000061 -0.000000041 -0.000000327 12 6 0.000000186 -0.000000158 0.000000407 13 6 -0.000000047 0.000000337 0.000000343 14 6 -0.000000322 0.000000289 -0.000000538 15 6 -0.000000060 -0.000000326 -0.000000364 16 6 -0.000000007 0.000000156 0.000000403 17 6 -0.000000297 0.000000718 0.000000389 18 6 0.000000163 -0.000000506 -0.000000535 19 6 -0.000000068 0.000000338 0.000000494 20 6 -0.000000339 0.000000901 0.000000611 21 6 0.000000425 -0.000000161 0.000001138 22 6 0.000000266 -0.000000806 -0.000000750 23 6 -0.000000186 0.000000714 0.000000642 24 6 -0.000000019 -0.000000441 -0.000000721 25 6 0.000000301 0.000000269 0.000001349 26 6 0.000000042 -0.000000749 -0.000000885 27 6 -0.000000124 -0.000000120 -0.000000511 28 6 0.000000091 -0.000000719 -0.000000836 29 6 -0.000000319 -0.000000034 -0.000000695 30 6 -0.000000097 -0.000000316 -0.000000850 31 6 0.000000021 -0.000000214 -0.000000970 32 1 -0.000000001 -0.000000183 -0.000000281 33 1 0.000000265 -0.000000301 0.000000331 34 1 0.000000327 -0.000000422 0.000000381 35 1 -0.000000379 0.000000441 -0.000000537 36 1 -0.000000394 0.000000479 -0.000000430 37 1 -0.000000335 0.000000170 -0.000000845 38 1 -0.000000082 0.000000389 0.000000489 39 1 -0.000000343 0.000000854 0.000000409 40 1 0.000000066 0.000000191 0.000000563 41 1 -0.000000453 0.000001197 0.000000695 42 1 0.000000461 -0.000000327 0.000001113 43 1 0.000000354 -0.000001095 -0.000000796 44 1 0.000000154 0.000000517 0.000001576 45 1 0.000000270 -0.000001002 -0.000001019 46 1 -0.000000171 0.000000139 -0.000000427 47 1 0.000000205 -0.000000898 -0.000001106 48 1 -0.000000273 0.000000259 -0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001576 RMS 0.000000542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000033 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 86 DE= 1.13D-10 DEPred=-7.20D-12 R=-1.57D+01 Trust test=-1.57D+01 RLast= 3.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00155 0.00311 0.00366 0.00464 0.00542 Eigenvalues --- 0.00818 0.01010 0.01295 0.01396 0.01512 Eigenvalues --- 0.01815 0.01862 0.01896 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02173 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02240 0.02244 0.02254 0.02265 0.02342 Eigenvalues --- 0.02476 0.02498 0.02533 0.02826 0.03988 Eigenvalues --- 0.04741 0.04944 0.05088 0.05516 0.05650 Eigenvalues --- 0.05700 0.05701 0.05907 0.06567 0.06599 Eigenvalues --- 0.07513 0.07964 0.08323 0.09221 0.12426 Eigenvalues --- 0.14639 0.14978 0.15882 0.15930 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16011 Eigenvalues --- 0.16023 0.16088 0.16200 0.16553 0.16905 Eigenvalues --- 0.17421 0.19495 0.20370 0.21841 0.22262 Eigenvalues --- 0.22650 0.22816 0.23415 0.23869 0.24073 Eigenvalues --- 0.24561 0.24677 0.24813 0.24997 0.25030 Eigenvalues --- 0.25157 0.25497 0.25872 0.26241 0.27404 Eigenvalues --- 0.27902 0.28905 0.29587 0.31584 0.31927 Eigenvalues --- 0.32885 0.33140 0.34232 0.34436 0.34471 Eigenvalues --- 0.34520 0.34645 0.34738 0.34919 0.35328 Eigenvalues --- 0.35351 0.35388 0.35437 0.35477 0.35531 Eigenvalues --- 0.35571 0.35900 0.36012 0.36061 0.36244 Eigenvalues --- 0.37054 0.41024 0.41712 0.42400 0.42724 Eigenvalues --- 0.42886 0.44710 0.45335 0.45391 0.46080 Eigenvalues --- 0.46485 0.46704 0.47053 0.47442 0.47627 Eigenvalues --- 0.48251 0.49549 0.49680 0.50199 0.52288 Eigenvalues --- 0.52797 0.53836 0.55062 0.56269 0.60611 Eigenvalues --- 0.64496 0.65587 1.26579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.43678503D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55321372D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 -0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 -0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 0.00000 0.00000 -0.83183 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04498 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00000 1.88657 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92454 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01168 -0.00000 0.00000 0.00000 0.00000 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12959 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 0.00001 0.00001 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95825 0.00000 0.00000 0.00005 0.00005 -2.95820 D90 0.18620 0.00000 0.00000 0.00005 0.00005 0.18625 D91 0.20050 0.00000 0.00000 0.00005 0.00005 0.20055 D92 -2.93823 0.00000 0.00000 0.00005 0.00005 -2.93818 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-9.475237D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666335 2.622486 2 9 0 -3.555398 -0.966407 1.769297 3 9 0 -6.962337 -0.892113 -1.447331 4 8 0 -0.771059 0.250104 -1.225936 5 7 0 -2.107289 1.983597 0.748222 6 7 0 1.548477 -1.080829 0.259657 7 7 0 -1.831401 2.689222 -0.369670 8 7 0 -3.692640 3.487775 0.625269 9 7 0 8.589019 0.983225 -1.724632 10 6 0 -1.492579 -0.226753 -0.115882 11 6 0 -0.878225 -1.597555 0.293014 12 6 0 -1.353533 0.788754 1.046293 13 6 0 -2.971504 -0.419544 -0.464816 14 6 0 -0.803505 -2.546902 -0.904044 15 6 0 0.481441 -1.427266 0.908641 16 6 0 -3.932298 -0.775421 0.481627 17 6 0 -3.422678 -0.232982 -1.772409 18 6 0 2.645160 -0.978009 1.082927 19 6 0 -5.275447 -0.939933 0.183828 20 6 0 -4.760321 -0.388434 -2.123520 21 6 0 -3.225110 2.461881 1.316272 22 6 0 2.398285 -1.257577 2.404489 23 6 0 -5.667545 -0.739283 -1.133403 24 6 0 3.930255 -0.573914 0.500099 25 6 0 -2.810316 3.580030 -0.396370 26 6 0 5.129169 -0.655876 1.223944 27 6 0 3.962948 -0.088720 -0.816010 28 6 0 6.328593 -0.255240 0.657049 29 6 0 5.157634 0.313140 -1.393418 30 6 0 6.348407 0.233658 -0.657671 31 6 0 7.583536 0.646732 -1.246547 32 1 0 -1.543336 -2.020636 1.053524 33 1 0 -0.298605 1.051325 1.156143 34 1 0 -1.723739 0.385133 1.987497 35 1 0 -0.125568 -2.143520 -1.657494 36 1 0 -1.792201 -2.676841 -1.352157 37 1 0 -0.433341 -3.525588 -0.587623 38 1 0 -0.968634 1.203504 -1.299702 39 1 0 -2.689896 0.035167 -2.525501 40 1 0 -5.988763 -1.212167 0.953031 41 1 0 -5.102124 -0.241730 -3.142309 42 1 0 -3.647411 2.040623 2.217576 43 1 0 3.080205 -1.234533 3.243037 44 1 0 -2.879194 4.322341 -1.179261 45 1 0 5.130936 -1.048434 2.236098 46 1 0 3.033760 -0.031010 -1.373115 47 1 0 7.253818 -0.322667 1.220353 48 1 0 5.177842 0.690829 -2.410774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559711 4.266599 6.299651 0.000000 5 N 4.998816 3.441240 6.054887 2.947509 0.000000 6 N 2.562494 5.323687 8.682361 3.059185 4.795209 7 N 5.880284 4.572851 6.349317 2.794067 1.350446 8 N 7.090414 4.600801 5.845512 4.737627 2.188837 9 N 9.348663 12.786535 15.666477 9.401980 11.023918 10 C 3.819913 2.890711 5.668661 1.407197 2.451569 11 C 2.841854 3.121700 6.367328 2.394272 3.813458 12 C 3.595657 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149413 6.400367 2.815655 4.995524 15 C 1.750866 4.153215 7.826036 2.989774 4.285003 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226159 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935471 4.302285 5.609716 19 C 6.538955 2.339440 2.347033 4.867559 4.347734 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876634 3.473828 5.731810 4.168590 1.341998 22 C 1.713969 5.994547 10.128738 5.049537 5.792117 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602626 11.069883 5.075486 6.561583 25 C 7.021411 5.090711 6.192242 3.991886 2.086369 26 C 4.708572 8.707212 12.385316 6.452550 7.717477 27 C 4.964608 7.998730 10.972961 4.763787 6.602204 28 C 6.082429 9.971767 13.471557 7.362476 8.728391 29 C 6.284086 9.357186 12.179871 5.931393 7.756040 30 C 6.762600 10.267214 13.381586 7.142128 8.748578 31 C 8.187966 11.652184 14.628424 8.364030 9.983908 32 H 2.799623 2.381622 6.073995 3.308868 4.055260 33 H 3.260590 3.879935 7.413525 2.557238 2.075299 34 H 3.274410 2.286754 6.393146 3.354398 2.058640 35 H 4.394228 4.989211 6.953532 2.516414 5.171826 36 H 4.824114 3.972143 5.470341 3.102526 5.121577 37 H 3.893256 4.674583 7.092397 3.844132 5.910813 38 H 5.154293 4.562742 6.351211 0.976446 2.469630 39 H 6.420028 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390487 42 H 5.764206 3.041652 5.746410 4.830852 2.129372 43 H 2.451574 6.802575 11.089160 6.083428 6.594737 44 H 7.967110 6.092791 6.628307 4.585796 3.127419 45 H 4.443003 8.699254 12.642758 6.964583 7.987420 46 H 4.885010 7.359804 10.033392 3.818027 5.915158 47 H 6.789381 10.842274 14.475493 8.408986 9.652569 48 H 7.107213 9.822877 12.280794 6.081735 8.045101 6 7 8 9 10 6 N 0.000000 7 N 5.102245 0.000000 8 N 6.962407 2.256502 0.000000 9 N 7.600458 10.645727 12.752802 0.000000 10 C 3.180959 2.946543 4.380330 10.280601 0.000000 11 C 2.481331 4.441188 5.821675 10.017986 1.556832 12 C 3.540593 2.417661 3.596303 10.323284 1.549594 13 C 4.625190 3.312599 4.120129 11.713266 1.531712 14 C 3.005893 5.362753 6.863179 10.067507 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493764 4.140317 4.272342 12.835257 2.571047 17 C 5.436958 3.610971 4.434610 12.073206 2.543502 18 C 1.375158 5.966424 7.766620 6.859905 4.372918 19 C 6.825800 5.033744 4.722789 14.126719 3.861158 20 C 6.779371 4.596360 4.870398 13.425552 3.838605 21 C 6.037745 2.199207 1.322319 12.288498 3.504494 22 C 2.313810 6.415872 7.923595 7.771488 4.749072 23 C 7.357189 5.201340 4.986100 14.372411 4.327629 24 C 2.446966 6.678415 8.638375 5.392420 5.468737 25 C 6.415064 1.323830 1.353053 11.766585 4.038156 26 C 3.732531 7.885355 9.764864 4.832320 6.769552 27 C 2.823298 6.441324 8.571851 4.834790 5.502001 28 C 4.867137 8.735531 10.697489 3.509378 7.859324 29 C 4.207353 7.452545 9.616692 3.511854 6.793300 30 C 5.060503 8.545291 10.632866 2.592412 7.873156 31 C 6.455622 9.673764 11.778258 1.163095 9.187886 32 H 3.327577 4.928613 5.928364 10.927304 2.141985 33 H 2.959980 2.712983 4.211601 9.343093 2.162661 34 H 3.980186 3.297977 3.919007 10.976822 2.202735 35 H 2.758116 5.284293 7.046027 9.258784 2.814122 36 H 4.037985 5.455405 6.747175 11.013835 2.760630 37 H 3.259192 6.373848 7.828244 10.150132 3.496690 38 H 3.739735 1.953633 4.042724 9.569630 1.929140 39 H 5.192914 3.525426 4.780518 11.346988 2.703412 40 H 7.570206 5.852695 5.241093 14.983370 4.725387 41 H 7.517177 5.193807 5.485480 13.818746 4.710446 42 H 6.369785 3.226828 2.152147 12.899198 3.902476 43 H 3.357138 7.250612 8.661659 7.742301 5.762666 44 H 7.132250 2.102471 2.148144 11.956882 4.873165 45 H 4.091623 8.320711 10.051241 5.636787 7.076575 46 H 2.444203 5.663599 7.849831 5.658016 4.701776 47 H 5.835123 9.702621 11.605970 3.487271 8.848401 48 H 4.841721 7.568961 9.783962 3.491764 7.113579 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395767 3.601159 4.884311 18 C 3.663611 4.371767 5.852718 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396940 5.990149 5.387964 22 C 3.912727 4.484229 6.145717 4.781235 2.437344 23 C 5.070392 5.069188 2.796047 5.194128 6.515619 24 C 4.920591 5.483942 6.970593 5.317216 3.576232 25 C 5.569166 3.463338 4.003406 6.467172 6.132841 26 C 6.151600 6.644091 8.278204 6.580345 4.721846 27 C 5.190711 5.701150 6.951217 5.363720 4.109382 28 C 7.339793 7.762506 9.368958 7.652160 5.968763 29 C 6.551825 6.969484 8.214744 6.629820 5.495023 30 C 7.515408 7.907687 9.344764 7.677374 6.295498 31 C 8.888672 9.227594 10.637524 8.981040 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610200 34 H 2.741755 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173320 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728330 39 H 3.727192 3.887348 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473931 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960712 2.863730 3.701958 6.235198 5.548602 43 H 4.950111 5.345785 7.143918 5.831278 3.498589 44 H 6.420019 4.446005 4.796293 7.181276 6.979340 45 H 6.339332 6.843919 8.563876 6.879207 4.850098 46 H 4.531410 5.076799 6.085981 4.612412 3.697333 47 H 8.283443 8.680556 10.363706 8.624428 6.868944 48 H 7.015920 7.390519 8.451717 6.966323 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417144 4.103811 6.807890 4.130211 4.723699 22 C 6.633714 7.237394 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218403 9.079862 25 C 4.582540 4.099699 7.261285 5.181077 4.747028 26 C 9.092608 9.071442 2.508776 10.460333 10.444091 27 C 8.030588 7.448690 2.476563 9.331248 8.825805 28 C 10.275566 10.049380 3.777756 11.633851 11.432992 29 C 9.344926 8.606023 3.756578 10.625774 9.969508 30 C 10.392745 9.845532 4.267535 11.713216 11.222279 31 C 11.731306 11.053831 5.696823 13.035219 12.418191 32 H 2.754046 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576214 5.447885 5.721538 34 H 2.914149 4.171972 4.665157 4.198053 5.169110 35 H 4.575885 3.812387 4.067586 5.600030 4.977795 36 H 3.399732 2.967746 5.339085 4.184388 3.826427 37 H 4.577054 4.602294 4.331058 5.543171 5.560888 38 H 3.984041 2.882581 4.847208 5.034264 4.194023 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320359 4.597800 7.070786 3.958579 5.097451 43 H 7.550588 8.273167 2.218366 8.902947 9.538850 44 H 5.463951 4.625815 7.983087 5.940670 5.159619 45 H 9.235525 9.481424 2.741139 10.607374 10.829535 46 H 7.247081 6.471925 2.660819 8.502536 7.838275 47 H 11.219622 11.088383 4.657047 12.587211 12.470980 48 H 9.670084 8.673516 4.626602 10.893236 10.000720 21 22 23 24 25 21 C 0.000000 22 C 6.829433 0.000000 23 C 4.713157 8.822863 0.000000 24 C 7.815462 2.537918 9.737219 0.000000 25 C 2.086972 7.640469 5.231008 7.968325 0.000000 26 C 8.917562 3.035368 11.051383 1.402877 9.143508 27 C 7.919619 3.766432 9.657658 1.403077 7.714462 28 C 9.954424 4.416508 12.138671 2.424502 9.966877 29 C 9.068071 4.950278 10.879324 2.424609 8.669193 30 C 10.025650 5.215752 12.064660 2.800011 9.754419 31 C 11.255649 6.621426 13.323850 4.229327 10.833245 32 H 4.794826 4.236005 4.840827 5.688540 5.922405 33 H 3.252651 3.763325 6.105228 4.577669 3.887587 34 H 2.649064 4.456845 5.153439 5.924507 4.131686 35 H 6.297632 4.863582 5.741085 4.854747 6.446498 36 H 5.964914 5.804038 4.338234 6.371785 6.410813 37 H 6.875215 4.702628 5.954684 5.379265 7.495092 38 H 3.676753 5.578000 5.087420 5.513403 3.139376 39 H 4.575436 7.201776 3.376996 7.304220 4.136878 40 H 4.611762 8.511837 2.163332 9.949846 5.906654 41 H 5.541808 9.383765 2.145451 9.744812 5.234349 42 H 1.080808 6.889376 4.799779 8.197960 3.146937 43 H 7.558631 1.081069 9.793959 2.946645 8.433477 44 H 3.131877 8.475289 5.779018 8.553488 1.081059 45 H 9.109989 2.745811 11.316196 2.163445 9.561173 46 H 7.254017 4.022261 8.733373 2.146481 6.938794 47 H 10.843009 5.084529 13.140599 3.409980 10.914744 48 H 9.361469 5.891433 11.013597 3.410165 8.730176 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127530 8.077195 7.505800 8.383892 33 H 5.690331 4.832176 6.773180 6.067597 6.938391 34 H 6.973455 6.357877 8.186588 7.667403 8.495847 35 H 6.174790 4.652555 7.111885 5.832422 6.968714 36 H 7.656758 6.333053 8.709095 7.565837 8.673108 37 H 6.516021 5.584942 7.613680 6.829652 7.754285 38 H 6.856331 5.120967 7.694565 6.191340 7.408906 39 H 8.699061 6.870083 9.567973 7.933638 9.231420 40 H 11.135137 10.169966 12.358017 11.492370 12.525596 41 H 11.131713 9.360054 12.045605 10.422531 11.726640 42 H 9.235083 8.464887 10.355041 9.672243 10.556919 43 H 2.934252 4.309059 4.265955 5.311094 5.296438 44 H 9.730977 8.148884 10.445555 8.983883 10.106335 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250138 3.316146 0.000000 34 H 9.856615 2.587002 1.779317 0.000000 35 H 8.208817 3.061827 4.260696 4.715315 0.000000 36 H 9.947951 2.505960 4.735146 4.531408 1.776324 37 H 9.061609 2.488038 4.899694 4.856966 1.774671 38 H 8.570440 4.032745 2.550151 3.470676 3.470064 39 H 10.370783 4.283730 4.506146 4.628508 3.475038 40 H 13.874472 4.519463 6.127197 4.670323 6.485315 41 H 12.857265 5.782256 6.574380 6.174249 5.530605 42 H 11.835423 4.719743 3.649637 2.548351 6.702731 43 H 6.631404 5.175815 4.582208 5.222795 5.926082 44 H 11.089786 6.855888 4.776306 5.183149 7.044042 45 H 4.584501 6.847595 5.920744 7.007388 6.632503 46 H 4.601719 5.549504 4.321256 5.839580 3.811157 47 H 2.670963 8.961074 7.676658 9.038033 8.127290 48 H 2.672963 8.032910 6.545558 8.189632 6.060291 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088297 4.639654 2.414610 0.000000 40 H 5.007025 6.211945 6.009323 4.953640 0.000000 41 H 4.482187 6.253614 4.750752 2.505188 4.301126 42 H 6.199940 7.012995 4.499762 5.237888 4.202577 43 H 6.851014 5.680484 6.555425 8.257254 9.353653 44 H 7.085195 8.241494 3.659493 4.497562 6.696780 45 H 7.965996 6.713484 7.401206 9.220218 11.194676 46 H 5.503703 4.984963 4.189101 5.838887 9.392125 47 H 9.694864 8.521731 8.734334 10.631882 13.275114 48 H 7.813025 7.251719 6.267095 7.895845 11.816499 41 42 43 44 45 41 H 0.000000 42 H 6.004473 0.000000 43 H 10.426352 7.552419 0.000000 44 H 5.442951 4.163520 9.270922 0.000000 45 H 11.588509 9.306018 2.292173 10.230937 0.000000 46 H 8.328688 7.862746 4.770691 7.345221 4.296477 47 H 13.103766 11.198946 4.726711 11.402288 2.462743 48 H 10.348068 10.056275 6.330299 8.923023 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864518 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993458513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449974392 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2269. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1298 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2269. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2258 83. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000189 -0.000000807 -0.000000544 2 9 0.000000184 -0.000000200 0.000000227 3 9 -0.000000296 0.000000894 0.000000777 4 8 -0.000000119 0.000000325 0.000000241 5 7 0.000000092 -0.000000106 0.000001069 6 7 -0.000000336 -0.000000243 -0.000000383 7 7 0.000000306 0.000000240 0.000000816 8 7 0.000000560 -0.000000085 0.000001537 9 7 -0.000000294 -0.000000255 -0.000000899 10 6 -0.000000029 0.000000050 0.000000121 11 6 -0.000000075 0.000000048 -0.000000166 12 6 0.000000302 -0.000000272 0.000000408 13 6 -0.000000171 0.000000345 0.000000329 14 6 -0.000000277 0.000000280 -0.000000557 15 6 0.000000261 -0.000000215 -0.000000625 16 6 0.000000071 0.000000168 0.000000328 17 6 -0.000000203 0.000000705 0.000000554 18 6 -0.000000035 -0.000000487 -0.000000865 19 6 0.000000031 0.000000336 0.000000593 20 6 -0.000000292 0.000000913 0.000000570 21 6 0.000000282 0.000000044 0.000001061 22 6 0.000000274 -0.000000856 -0.000000485 23 6 -0.000000254 0.000000706 0.000000634 24 6 0.000000117 -0.000000458 -0.000000647 25 6 -0.000000007 0.000000438 0.000001425 26 6 0.000000274 -0.000000680 -0.000000891 27 6 -0.000000147 -0.000000084 -0.000000692 28 6 0.000000058 -0.000000632 -0.000001014 29 6 -0.000000052 -0.000000044 -0.000000634 30 6 -0.000000113 -0.000000354 -0.000000773 31 6 0.000000031 -0.000000206 -0.000000984 32 1 0.000000034 -0.000000155 -0.000000318 33 1 0.000000280 -0.000000282 0.000000349 34 1 0.000000320 -0.000000381 0.000000335 35 1 -0.000000417 0.000000409 -0.000000508 36 1 -0.000000375 0.000000473 -0.000000434 37 1 -0.000000349 0.000000181 -0.000000858 38 1 -0.000000101 0.000000438 0.000000447 39 1 -0.000000356 0.000000863 0.000000408 40 1 0.000000042 0.000000188 0.000000544 41 1 -0.000000475 0.000001203 0.000000670 42 1 0.000000539 -0.000000308 0.000000997 43 1 0.000000452 -0.000001104 -0.000000651 44 1 0.000000207 0.000000492 0.000001560 45 1 0.000000234 -0.000000960 -0.000000961 46 1 -0.000000219 0.000000088 -0.000000430 47 1 0.000000137 -0.000000856 -0.000001122 48 1 -0.000000285 0.000000205 -0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001560 RMS 0.000000545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000056 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 87 DE= -3.77D-11 DEPred=-9.48D-12 R= 3.98D+00 Trust test= 3.98D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 -1 0 Eigenvalues --- 0.00115 0.00337 0.00369 0.00485 0.00543 Eigenvalues --- 0.00824 0.01009 0.01328 0.01397 0.01512 Eigenvalues --- 0.01815 0.01863 0.01895 0.02043 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02343 Eigenvalues --- 0.02480 0.02500 0.02538 0.02827 0.03989 Eigenvalues --- 0.04744 0.04945 0.05086 0.05513 0.05650 Eigenvalues --- 0.05700 0.05703 0.05913 0.06578 0.06622 Eigenvalues --- 0.07517 0.07971 0.08332 0.09226 0.12437 Eigenvalues --- 0.14641 0.15035 0.15891 0.15938 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16010 0.16011 Eigenvalues --- 0.16023 0.16087 0.16208 0.16565 0.16906 Eigenvalues --- 0.17419 0.19491 0.20387 0.21862 0.22287 Eigenvalues --- 0.22673 0.22861 0.23430 0.23877 0.24088 Eigenvalues --- 0.24560 0.24685 0.24813 0.24997 0.25041 Eigenvalues --- 0.25168 0.25500 0.25873 0.26252 0.27416 Eigenvalues --- 0.27904 0.28926 0.29592 0.31617 0.31946 Eigenvalues --- 0.32870 0.33166 0.34236 0.34436 0.34472 Eigenvalues --- 0.34519 0.34644 0.34740 0.34924 0.35327 Eigenvalues --- 0.35351 0.35386 0.35438 0.35476 0.35530 Eigenvalues --- 0.35571 0.35901 0.36015 0.36060 0.36250 Eigenvalues --- 0.37060 0.41043 0.41708 0.42407 0.42781 Eigenvalues --- 0.42891 0.44714 0.45324 0.45406 0.46041 Eigenvalues --- 0.46483 0.46730 0.47062 0.47444 0.47623 Eigenvalues --- 0.48244 0.49553 0.49692 0.50232 0.52244 Eigenvalues --- 0.52797 0.53828 0.55075 0.56274 0.60638 Eigenvalues --- 0.64523 0.65601 1.26532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-4.52544306D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35073 0.64927 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 -0.00000 0.00000 -0.00000 3.30866 R2 3.23893 0.00000 -0.00000 0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 -0.00000 0.00000 -0.00000 2.56100 R4 2.53420 0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 -0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 -0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 -0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 -0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 -0.00000 0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 -0.00000 0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 -0.00000 0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 -0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 -0.00000 0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 -0.00000 0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 -0.00000 0.00000 2.62987 R31 2.04930 0.00000 -0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 -0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 -0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 -0.00000 0.00000 -0.00000 2.61882 R44 2.05152 0.00000 -0.00000 0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 -0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 -0.00000 0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 -0.00000 0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 -0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 -0.00000 0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 -0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 -0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 -0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 -0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 -0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 0.00000 -0.00000 1.85755 A18 1.92501 0.00000 -0.00000 -0.00000 -0.00000 1.92501 A19 1.91059 -0.00000 -0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 -0.00000 -0.00000 -0.00000 1.88478 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 -0.00000 0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 -0.00000 0.00000 -0.00000 1.92875 A32 1.92375 0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 -0.00000 0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 0.00000 1.89710 A35 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 -0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 -0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 -0.00000 0.00000 -0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 -0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 0.00000 2.05467 A44 2.09660 -0.00000 -0.00000 0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 -0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 -0.00000 0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 -0.00000 0.00000 2.11215 A50 2.12185 -0.00000 -0.00000 0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 -0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 -0.00000 0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 -0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 -0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 0.00000 1.92203 A58 2.11033 0.00000 -0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 0.00000 2.08622 A62 2.12766 -0.00000 -0.00000 0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 -0.00000 0.00000 2.08067 A65 2.07634 -0.00000 -0.00000 0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 -0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 -0.00000 -0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 -0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 -0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 -0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 -0.00000 0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 -0.00000 0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 0.00000 -0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 -0.00000 0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 -0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 -0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 -0.00000 0.00000 3.12487 D5 -2.84284 0.00000 -0.00000 0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 -0.00000 0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 -0.00000 0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 -0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 -0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 0.00000 3.12965 D13 1.93617 -0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 0.00000 -0.02250 D17 3.12512 0.00000 -0.00000 0.00000 -0.00000 3.12512 D18 -2.99059 -0.00000 -0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 -0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 -0.00000 0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 -0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D23 -3.12614 0.00000 -0.00000 0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 -0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 0.00000 0.00000 -0.00000 0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 -0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 -0.00000 0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 -0.00000 0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 -0.00000 0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 -0.00000 0.00000 -0.00000 -2.98587 D34 -0.83183 0.00000 -0.00000 0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 -0.00000 0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 -0.00000 0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 -0.00000 0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 -0.00000 0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 -0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 -0.00000 0.00000 1.21289 D48 -3.04497 -0.00000 -0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 -0.00000 -0.00000 0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 -0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 -0.00000 0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 -0.00000 0.00000 -1.04855 D58 3.13723 0.00000 0.00000 -0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 -0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88657 -0.00000 -0.00000 0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 -0.00000 0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 -0.00000 0.00000 -0.00000 -2.23446 D66 0.92454 0.00000 -0.00000 0.00000 -0.00000 0.92454 D67 -0.14732 -0.00000 -0.00000 0.00000 -0.00000 -0.14732 D68 3.01168 0.00000 -0.00000 0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 -0.00000 0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 -0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 -0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 -0.00000 0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 -0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 -0.00000 0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 -0.00000 0.00000 -0.00000 -3.12476 D87 3.12871 0.00000 0.00000 -0.00000 0.00000 3.12872 D88 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D89 -2.95820 -0.00000 -0.00003 -0.00000 -0.00003 -2.95823 D90 0.18625 -0.00000 -0.00003 -0.00000 -0.00003 0.18622 D91 0.20055 -0.00000 -0.00003 0.00000 -0.00003 0.20052 D92 -2.93818 -0.00000 -0.00003 0.00000 -0.00003 -2.93822 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 -0.00000 0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00000 -0.00000 -0.00000 0.02616 D103 0.00902 0.00000 -0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 -0.00000 -0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 -0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 -0.00000 0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 -0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 -0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 -0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.954809D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666341 2.622483 2 9 0 -3.555399 -0.966414 1.769293 3 9 0 -6.962337 -0.892108 -1.447336 4 8 0 -0.771058 0.250109 -1.225934 5 7 0 -2.107291 1.983594 0.748230 6 7 0 1.548477 -1.080828 0.259655 7 7 0 -1.831403 2.689223 -0.369660 8 7 0 -3.692640 3.487774 0.625285 9 7 0 8.589021 0.983217 -1.724637 10 6 0 -1.492579 -0.226752 -0.115882 11 6 0 -0.878225 -1.597556 0.293010 12 6 0 -1.353534 0.788751 1.046297 13 6 0 -2.971504 -0.419542 -0.464817 14 6 0 -0.803505 -2.546899 -0.904051 15 6 0 0.481441 -1.427268 0.908638 16 6 0 -3.932299 -0.775423 0.481624 17 6 0 -3.422677 -0.232975 -1.772410 18 6 0 2.645160 -0.978009 1.082926 19 6 0 -5.275447 -0.939934 0.183824 20 6 0 -4.760320 -0.388426 -2.123522 21 6 0 -3.225110 2.461878 1.316283 22 6 0 2.398284 -1.257581 2.404487 23 6 0 -5.667544 -0.739279 -1.133407 24 6 0 3.930255 -0.573914 0.500098 25 6 0 -2.810318 3.580032 -0.396355 26 6 0 5.129164 -0.655841 1.223955 27 6 0 3.962954 -0.088755 -0.816024 28 6 0 6.328588 -0.255207 0.657060 29 6 0 5.157640 0.313102 -1.393433 30 6 0 6.348408 0.233654 -0.657674 31 6 0 7.583538 0.646726 -1.246551 32 1 0 -1.543336 -2.020639 1.053518 33 1 0 -0.298607 1.051321 1.156148 34 1 0 -1.723741 0.385126 1.987499 35 1 0 -0.125567 -2.143515 -1.657499 36 1 0 -1.792200 -2.676836 -1.352164 37 1 0 -0.433340 -3.525586 -0.587633 38 1 0 -0.968634 1.203509 -1.299697 39 1 0 -2.689895 0.035177 -2.525501 40 1 0 -5.988764 -1.212171 0.953025 41 1 0 -5.102123 -0.241718 -3.142310 42 1 0 -3.647410 2.040617 2.217587 43 1 0 3.080203 -1.234540 3.243036 44 1 0 -2.879196 4.322346 -1.179243 45 1 0 5.130927 -1.048367 2.236122 46 1 0 3.033769 -0.031071 -1.373138 47 1 0 7.253809 -0.322607 1.220374 48 1 0 5.177853 0.690763 -2.410799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559709 4.266599 6.299652 0.000000 5 N 4.998814 3.441240 6.054886 2.947509 0.000000 6 N 2.562493 5.323688 8.682361 3.059185 4.795209 7 N 5.880283 4.572850 6.349315 2.794067 1.350446 8 N 7.090411 4.600802 5.845514 4.737629 2.188837 9 N 9.348665 12.786538 15.666476 9.401980 11.023925 10 C 3.819912 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595655 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827262 14 C 3.952129 4.149413 6.400368 2.815655 4.995524 15 C 1.750866 4.153215 7.826036 2.989773 4.285002 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226159 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935472 4.302285 5.609715 19 C 6.538955 2.339440 2.347033 4.867559 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876631 3.473829 5.731812 4.168592 1.341998 22 C 1.713969 5.994546 10.128738 5.049536 5.792115 23 C 7.491777 3.597001 1.341043 4.996301 4.861070 24 C 3.977937 7.602627 11.069883 5.075485 6.561584 25 C 7.021410 5.090712 6.192242 3.991888 2.086369 26 C 4.708572 8.707209 12.385314 6.452544 7.717462 27 C 4.964609 7.998736 10.972963 4.763794 6.602227 28 C 6.082430 9.971764 13.471556 7.362472 8.728379 29 C 6.284087 9.357193 12.179872 5.931399 7.756062 30 C 6.762601 10.267216 13.381586 7.142128 8.748583 31 C 8.187967 11.652186 14.628424 8.364030 9.983913 32 H 2.799623 2.381622 6.073996 3.308868 4.055259 33 H 3.260588 3.879935 7.413525 2.557238 2.075300 34 H 3.274409 2.286754 6.393145 3.354398 2.058640 35 H 4.394229 4.989210 6.953532 2.516415 5.171827 36 H 4.824114 3.972142 5.470341 3.102527 5.121577 37 H 3.893257 4.674582 7.092397 3.844132 5.910813 38 H 5.154292 4.562742 6.351211 0.976446 2.469631 39 H 6.420027 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390486 42 H 5.764203 3.041655 5.746414 4.830854 2.129372 43 H 2.451573 6.802575 11.089160 6.083428 6.594736 44 H 7.967108 6.092791 6.628306 4.585797 3.127419 45 H 4.443003 8.699247 12.642757 6.964575 7.987391 46 H 4.885012 7.359815 10.033396 3.818042 5.915199 47 H 6.789381 10.842268 14.475490 8.408979 9.652548 48 H 7.107215 9.822886 12.280796 6.081745 8.045135 6 7 8 9 10 6 N 0.000000 7 N 5.102246 0.000000 8 N 6.962408 2.256502 0.000000 9 N 7.600457 10.645734 12.752809 0.000000 10 C 3.180959 2.946543 4.380331 10.280602 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540594 2.417661 3.596303 10.323289 1.549594 13 C 4.625191 3.312598 4.120131 11.713267 1.531712 14 C 3.005893 5.362753 6.863181 10.067503 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493764 4.140316 4.272344 12.835258 2.571047 17 C 5.436958 3.610969 4.434613 12.073206 2.543502 18 C 1.375158 5.966424 7.766619 6.859905 4.372918 19 C 6.825800 5.033742 4.722792 14.126720 3.861158 20 C 6.779371 4.596358 4.870401 13.425551 3.838605 21 C 6.037745 2.199207 1.322319 12.288504 3.504496 22 C 2.313810 6.415871 7.923592 7.771490 4.749072 23 C 7.357190 5.201338 4.986103 14.372411 4.327629 24 C 2.446966 6.678417 8.638375 5.392421 5.468737 25 C 6.415065 1.323831 1.353053 11.766593 4.038157 26 C 3.732534 7.885338 9.764844 4.832320 6.769547 27 C 2.823295 6.441349 8.571876 4.834790 5.502008 28 C 4.867139 8.735518 10.697473 3.509378 7.859320 29 C 4.207351 7.452570 9.616716 3.511855 6.793306 30 C 5.060503 8.545296 10.632870 2.592412 7.873157 31 C 6.455622 9.673771 11.778264 1.163095 9.187887 32 H 3.327577 4.928612 5.928364 10.927303 2.141985 33 H 2.959980 2.712983 4.211601 9.343098 2.162661 34 H 3.980186 3.297977 3.919007 10.976827 2.202735 35 H 2.758116 5.284294 7.046029 9.258780 2.814122 36 H 4.037985 5.455405 6.747177 11.013831 2.760630 37 H 3.259192 6.373848 7.828245 10.150127 3.496690 38 H 3.739736 1.953634 4.042726 9.569633 1.929140 39 H 5.192914 3.525425 4.780521 11.346987 2.703412 40 H 7.570206 5.852693 5.241095 14.983371 4.725388 41 H 7.517177 5.193805 5.485483 13.818744 4.710446 42 H 6.369785 3.226828 2.152147 12.899204 3.902478 43 H 3.357138 7.250612 8.661656 7.742306 5.762665 44 H 7.132251 2.102471 2.148144 11.956891 4.873165 45 H 4.091628 8.320681 10.051205 5.636786 7.076568 46 H 2.444196 5.663645 7.849876 5.658017 4.701789 47 H 5.835126 9.702598 11.605942 3.487271 8.848394 48 H 4.841717 7.569000 9.784003 3.491764 7.113589 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371766 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729934 4.799967 2.439699 4.669315 6.144042 21 C 4.799370 2.524884 3.396942 5.990150 5.387964 22 C 3.912727 4.484227 6.145717 4.781236 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483942 6.970593 5.317216 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132841 26 C 6.151602 6.644079 8.278201 6.580355 4.721848 27 C 5.190708 5.701167 6.951221 5.363707 4.109380 28 C 7.339795 7.762497 9.368955 7.652167 5.968764 29 C 6.551822 6.969499 8.214748 6.629808 5.495021 30 C 7.515408 7.907690 9.344764 7.677371 6.295498 31 C 8.888671 9.227599 10.637525 8.981037 7.706235 32 H 1.095328 2.815803 2.628406 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610200 34 H 2.741754 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173320 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728330 39 H 3.727193 3.887348 2.128965 3.585343 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473932 41 H 5.610796 5.714736 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701962 6.235200 5.548602 43 H 4.950110 5.345784 7.143918 5.831278 3.498589 44 H 6.420019 4.446006 4.796293 7.181278 6.979340 45 H 6.339338 6.843897 8.563871 6.879227 4.850103 46 H 4.531404 5.076831 6.085989 4.612386 3.697330 47 H 8.283446 8.680540 10.363701 8.624440 6.868946 48 H 7.015915 7.390543 8.451724 6.966303 6.128703 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417146 4.103814 6.807889 4.130214 4.723702 22 C 6.633713 7.237394 1.373183 7.994898 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218403 9.079861 25 C 4.582541 4.099699 7.261284 5.181077 4.747028 26 C 9.092605 9.071439 2.508776 10.460331 10.444090 27 C 8.030593 7.448693 2.476563 9.331252 8.825807 28 C 10.275563 10.049377 3.777757 11.633849 11.432990 29 C 9.344930 8.606025 3.756578 10.625778 9.969509 30 C 10.392746 9.845531 4.267536 11.713216 11.222278 31 C 11.731308 11.053830 5.696823 13.035219 12.418190 32 H 2.754046 3.835823 4.316415 3.981576 4.806942 33 H 4.122584 4.470535 3.576214 5.447885 5.721538 34 H 2.914149 4.171972 4.665156 4.198053 5.169109 35 H 4.575885 3.812388 4.067587 5.600030 4.977795 36 H 3.399731 2.967747 5.339086 4.184388 3.826428 37 H 4.577053 4.602295 4.331059 5.543171 5.560889 38 H 3.984041 2.882580 4.847207 5.034264 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638076 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320363 4.597804 7.070784 3.958583 5.097455 43 H 7.550588 8.273167 2.218366 8.902947 9.538850 44 H 5.463951 4.625815 7.983087 5.940670 5.159619 45 H 9.235520 9.481421 2.741140 10.607371 10.829533 46 H 7.247090 6.471930 2.660819 8.502543 7.838278 47 H 11.219617 11.088379 4.657048 12.587207 12.470977 48 H 9.670091 8.673520 4.626602 10.893242 10.000723 21 22 23 24 25 21 C 0.000000 22 C 6.829430 0.000000 23 C 4.713159 8.822863 0.000000 24 C 7.815462 2.537919 9.737219 0.000000 25 C 2.086972 7.640467 5.231008 7.968326 0.000000 26 C 8.917544 3.035367 11.051381 1.402877 9.143490 27 C 7.919642 3.766435 9.657661 1.403077 7.714489 28 C 9.954410 4.416508 12.138669 2.424502 9.966862 29 C 9.068093 4.950281 10.879326 2.424609 8.669219 30 C 10.025654 5.215754 12.064660 2.800011 9.754424 31 C 11.255655 6.621428 13.323850 4.229328 10.833252 32 H 4.794827 4.236005 4.840828 5.688540 5.922406 33 H 3.252651 3.763322 6.105228 4.577670 3.887588 34 H 2.649063 4.456843 5.153438 5.924508 4.131686 35 H 6.297634 4.863582 5.741085 4.854747 6.446500 36 H 5.964916 5.804039 4.338234 6.371785 6.410814 37 H 6.875216 4.702629 5.954684 5.379264 7.495093 38 H 3.676755 5.577999 5.087419 5.513403 3.139377 39 H 4.575439 7.201775 3.376996 7.304220 4.136879 40 H 4.611764 8.511837 2.163332 9.949847 5.906653 41 H 5.541810 9.383764 2.145451 9.744811 5.234350 42 H 1.080808 6.889372 4.799784 8.197960 3.146937 43 H 7.558628 1.081069 9.793959 2.946647 8.433476 44 H 3.131877 8.475287 5.779017 8.553489 1.081059 45 H 9.109955 2.745807 11.316194 2.163446 9.561139 46 H 7.254058 4.022265 8.733378 2.146481 6.938842 47 H 10.842984 5.084528 13.140596 3.409980 10.914717 48 H 9.361505 5.891436 11.013600 3.410166 8.730219 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812780 6.127527 8.077197 7.505798 8.383891 33 H 5.690316 4.832198 6.773169 6.067616 6.938396 34 H 6.973444 6.357893 8.186580 7.667418 8.495850 35 H 6.174800 4.652540 7.111892 5.832408 6.968711 36 H 7.656767 6.333041 8.709102 7.565825 8.673106 37 H 6.516037 5.584923 7.613692 6.829634 7.754282 38 H 6.856322 5.120981 7.694557 6.191353 7.408908 39 H 8.699058 6.870085 9.567970 7.933639 9.231419 40 H 11.135135 10.169970 12.358015 11.492374 12.525597 41 H 11.131712 9.360055 12.045603 10.422530 11.726639 42 H 9.235066 8.464907 10.355027 9.672263 10.556923 43 H 2.934249 4.309065 4.265955 5.311100 5.296442 44 H 9.730958 8.148911 10.445539 8.983911 10.106340 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250143 3.316146 0.000000 34 H 9.856619 2.587000 1.779317 0.000000 35 H 8.208813 3.061827 4.260696 4.715315 0.000000 36 H 9.947948 2.505960 4.735146 4.531407 1.776323 37 H 9.061605 2.488038 4.899694 4.856965 1.774671 38 H 8.570442 4.032744 2.550152 3.470676 3.470065 39 H 10.370782 4.283731 4.506146 4.628508 3.475040 40 H 13.874473 4.519464 6.127197 4.670323 6.485315 41 H 12.857263 5.782258 6.574379 6.174248 5.530606 42 H 11.835428 4.719743 3.649636 2.548351 6.702732 43 H 6.631408 5.175814 4.582207 5.222794 5.926082 44 H 11.089793 6.855888 4.776306 5.183149 7.044044 45 H 4.584501 6.847602 5.920715 7.007367 6.632523 46 H 4.601720 5.549499 4.321295 5.839607 3.811127 47 H 2.670963 8.961078 7.676639 9.038018 8.127303 48 H 2.672964 8.032905 6.545588 8.189654 6.060268 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088299 4.639655 2.414608 0.000000 40 H 5.007024 6.211944 6.009323 4.953640 0.000000 41 H 4.482189 6.253615 4.750751 2.505188 4.301126 42 H 6.199943 7.012996 4.499764 5.237891 4.202581 43 H 6.851014 5.680484 6.555425 8.257254 9.353653 44 H 7.085197 8.241495 3.659495 4.497562 6.696780 45 H 7.966015 6.713514 7.401190 9.220216 11.194673 46 H 5.503680 4.984927 4.189131 5.838892 9.392132 47 H 9.694876 8.521750 8.734321 10.631879 13.275110 48 H 7.813006 7.251690 6.267117 7.895847 11.816505 41 42 43 44 45 41 H 0.000000 42 H 6.004476 0.000000 43 H 10.426352 7.552416 0.000000 44 H 5.442951 4.163520 9.270921 0.000000 45 H 11.588508 9.305985 2.292162 10.230902 0.000000 46 H 8.328690 7.862783 4.770698 7.345270 4.296478 47 H 13.103763 11.198921 4.726708 11.402260 2.462742 48 H 10.348069 10.056307 6.330306 8.923069 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991933995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448450094 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 7. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 7. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1350 251. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000265 -0.000000753 -0.000000558 2 9 0.000000197 -0.000000209 0.000000273 3 9 -0.000000239 0.000000897 0.000000790 4 8 -0.000000144 0.000000367 0.000000183 5 7 0.000000345 -0.000000071 0.000000788 6 7 0.000000038 -0.000000184 -0.000000495 7 7 0.000000135 0.000000240 0.000000994 8 7 0.000000370 0.000000146 0.000001408 9 7 -0.000000117 -0.000000191 -0.000000986 10 6 0.000000007 0.000000137 0.000000178 11 6 -0.000000054 -0.000000018 -0.000000277 12 6 0.000000221 -0.000000180 0.000000423 13 6 -0.000000057 0.000000335 0.000000349 14 6 -0.000000312 0.000000279 -0.000000535 15 6 -0.000000058 -0.000000314 -0.000000377 16 6 -0.000000017 0.000000143 0.000000416 17 6 -0.000000292 0.000000715 0.000000396 18 6 0.000000175 -0.000000488 -0.000000575 19 6 -0.000000039 0.000000342 0.000000505 20 6 -0.000000343 0.000000900 0.000000612 21 6 0.000000358 -0.000000103 0.000001143 22 6 0.000000266 -0.000000813 -0.000000729 23 6 -0.000000210 0.000000716 0.000000632 24 6 -0.000000010 -0.000000438 -0.000000744 25 6 0.000000221 0.000000275 0.000001396 26 6 0.000000063 -0.000000737 -0.000000914 27 6 -0.000000080 -0.000000108 -0.000000515 28 6 0.000000111 -0.000000685 -0.000000919 29 6 -0.000000248 -0.000000037 -0.000000652 30 6 -0.000000093 -0.000000315 -0.000000859 31 6 -0.000000121 -0.000000263 -0.000000900 32 1 0.000000007 -0.000000172 -0.000000295 33 1 0.000000252 -0.000000297 0.000000333 34 1 0.000000322 -0.000000409 0.000000372 35 1 -0.000000384 0.000000438 -0.000000539 36 1 -0.000000394 0.000000478 -0.000000435 37 1 -0.000000340 0.000000173 -0.000000849 38 1 -0.000000089 0.000000408 0.000000471 39 1 -0.000000341 0.000000856 0.000000409 40 1 0.000000061 0.000000191 0.000000557 41 1 -0.000000453 0.000001199 0.000000693 42 1 0.000000470 -0.000000339 0.000001111 43 1 0.000000373 -0.000001101 -0.000000764 44 1 0.000000171 0.000000506 0.000001573 45 1 0.000000268 -0.000000998 -0.000001001 46 1 -0.000000172 0.000000132 -0.000000427 47 1 0.000000182 -0.000000891 -0.000001116 48 1 -0.000000271 0.000000242 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001573 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000020 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 88 DE= -1.64D-11 DEPred=-1.95D-11 R= 8.37D-01 Trust test= 8.37D-01 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00155 0.00311 0.00365 0.00462 0.00542 Eigenvalues --- 0.00819 0.01009 0.01293 0.01397 0.01512 Eigenvalues --- 0.01815 0.01861 0.01896 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02173 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02343 Eigenvalues --- 0.02477 0.02499 0.02533 0.02826 0.03988 Eigenvalues --- 0.04742 0.04944 0.05086 0.05518 0.05650 Eigenvalues --- 0.05701 0.05703 0.05907 0.06568 0.06599 Eigenvalues --- 0.07515 0.07970 0.08323 0.09223 0.12421 Eigenvalues --- 0.14639 0.14987 0.15879 0.15931 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16009 0.16010 Eigenvalues --- 0.16021 0.16088 0.16190 0.16553 0.16906 Eigenvalues --- 0.17434 0.19502 0.20364 0.21838 0.22261 Eigenvalues --- 0.22658 0.22813 0.23413 0.23870 0.24066 Eigenvalues --- 0.24565 0.24662 0.24812 0.24997 0.25031 Eigenvalues --- 0.25160 0.25494 0.25872 0.26259 0.27390 Eigenvalues --- 0.27899 0.28906 0.29591 0.31592 0.31932 Eigenvalues --- 0.32876 0.33143 0.34232 0.34436 0.34471 Eigenvalues --- 0.34519 0.34646 0.34739 0.34927 0.35328 Eigenvalues --- 0.35352 0.35389 0.35437 0.35476 0.35531 Eigenvalues --- 0.35571 0.35903 0.36009 0.36063 0.36242 Eigenvalues --- 0.37065 0.41069 0.41717 0.42405 0.42728 Eigenvalues --- 0.42886 0.44694 0.45320 0.45400 0.46025 Eigenvalues --- 0.46485 0.46704 0.47058 0.47443 0.47624 Eigenvalues --- 0.48234 0.49538 0.49673 0.50202 0.52292 Eigenvalues --- 0.52796 0.53829 0.55055 0.56270 0.60612 Eigenvalues --- 0.64540 0.65596 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-6.37414733D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55188170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 -0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 -0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 -0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 -0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04498 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00000 1.88657 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92454 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01168 0.00000 0.00000 0.00000 0.00000 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95823 0.00000 0.00000 0.00003 0.00003 -2.95820 D90 0.18622 0.00000 0.00000 0.00003 0.00003 0.18625 D91 0.20052 0.00000 0.00000 0.00003 0.00003 0.20055 D92 -2.93822 0.00000 0.00000 0.00003 0.00003 -2.93818 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02616 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.270906D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666338 2.622486 2 9 0 -3.555398 -0.966406 1.769297 3 9 0 -6.962338 -0.892112 -1.447330 4 8 0 -0.771059 0.250103 -1.225936 5 7 0 -2.107288 1.983597 0.748221 6 7 0 1.548477 -1.080829 0.259657 7 7 0 -1.831399 2.689221 -0.369672 8 7 0 -3.692638 3.487775 0.625268 9 7 0 8.589018 0.983229 -1.724631 10 6 0 -1.492579 -0.226754 -0.115882 11 6 0 -0.878226 -1.597556 0.293014 12 6 0 -1.353533 0.788754 1.046293 13 6 0 -2.971504 -0.419544 -0.464816 14 6 0 -0.803506 -2.546903 -0.904043 15 6 0 0.481441 -1.427267 0.908641 16 6 0 -3.932298 -0.775421 0.481627 17 6 0 -3.422678 -0.232982 -1.772409 18 6 0 2.645160 -0.978010 1.082927 19 6 0 -5.275447 -0.939932 0.183829 20 6 0 -4.760321 -0.388434 -2.123520 21 6 0 -3.225109 2.461882 1.316270 22 6 0 2.398285 -1.257579 2.404488 23 6 0 -5.667545 -0.739283 -1.133403 24 6 0 3.930255 -0.573914 0.500099 25 6 0 -2.810314 3.580030 -0.396371 26 6 0 5.129169 -0.655877 1.223943 27 6 0 3.962947 -0.088718 -0.816009 28 6 0 6.328592 -0.255240 0.657049 29 6 0 5.157633 0.313143 -1.393417 30 6 0 6.348406 0.233659 -0.657670 31 6 0 7.583535 0.646735 -1.246546 32 1 0 -1.543337 -2.020636 1.053524 33 1 0 -0.298605 1.051324 1.156142 34 1 0 -1.723739 0.385134 1.987497 35 1 0 -0.125569 -2.143522 -1.657493 36 1 0 -1.792201 -2.676842 -1.352156 37 1 0 -0.433342 -3.525589 -0.587622 38 1 0 -0.968633 1.203502 -1.299703 39 1 0 -2.689896 0.035166 -2.525502 40 1 0 -5.988764 -1.212165 0.953031 41 1 0 -5.102124 -0.241730 -3.142308 42 1 0 -3.647410 2.040624 2.217575 43 1 0 3.080205 -1.234536 3.243037 44 1 0 -2.879192 4.322341 -1.179263 45 1 0 5.130936 -1.048436 2.236097 46 1 0 3.033758 -0.031008 -1.373114 47 1 0 7.253818 -0.322668 1.220352 48 1 0 5.177841 0.690833 -2.410772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559712 4.266599 6.299651 0.000000 5 N 4.998818 3.441240 6.054887 2.947509 0.000000 6 N 2.562494 5.323687 8.682360 3.059184 4.795207 7 N 5.880286 4.572851 6.349317 2.794067 1.350446 8 N 7.090416 4.600801 5.845512 4.737627 2.188837 9 N 9.348664 12.786534 15.666476 9.401979 11.023915 10 C 3.819914 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595658 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149414 6.400367 2.815655 4.995524 15 C 1.750866 4.153215 7.826036 2.989774 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935471 4.302285 5.609715 19 C 6.538955 2.339440 2.347033 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138550 4.572965 21 C 5.876636 3.473828 5.731810 4.168590 1.341998 22 C 1.713969 5.994547 10.128738 5.049537 5.792118 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602625 11.069883 5.075485 6.561581 25 C 7.021413 5.090712 6.192242 3.991886 2.086369 26 C 4.708572 8.707212 12.385315 6.452549 7.717476 27 C 4.964608 7.998729 10.972961 4.763785 6.602201 28 C 6.082429 9.971766 13.471557 7.362476 8.728390 29 C 6.284086 9.357185 12.179870 5.931392 7.756037 30 C 6.762600 10.267213 13.381585 7.142127 8.748576 31 C 8.187966 11.652183 14.628424 8.364029 9.983905 32 H 2.799623 2.381622 6.073995 3.308868 4.055260 33 H 3.260592 3.879935 7.413525 2.557238 2.075299 34 H 3.274412 2.286754 6.393146 3.354398 2.058640 35 H 4.394228 4.989211 6.953532 2.516414 5.171826 36 H 4.824113 3.972144 5.470341 3.102526 5.121577 37 H 3.893255 4.674583 7.092397 3.844132 5.910813 38 H 5.154294 4.562742 6.351211 0.976446 2.469630 39 H 6.420028 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390487 42 H 5.764208 3.041652 5.746409 4.830852 2.129372 43 H 2.451574 6.802576 11.089160 6.083429 6.594738 44 H 7.967112 6.092791 6.628307 4.585796 3.127419 45 H 4.443003 8.699254 12.642758 6.964583 7.987420 46 H 4.885010 7.359803 10.033392 3.818025 5.915155 47 H 6.789381 10.842273 14.475493 8.408986 9.652568 48 H 7.107213 9.822875 12.280793 6.081733 8.045097 6 7 8 9 10 6 N 0.000000 7 N 5.102244 0.000000 8 N 6.962406 2.256502 0.000000 9 N 7.600458 10.645723 12.752798 0.000000 10 C 3.180958 2.946544 4.380330 10.280600 0.000000 11 C 2.481331 4.441188 5.821675 10.017987 1.556832 12 C 3.540592 2.417661 3.596303 10.323282 1.549594 13 C 4.625190 3.312599 4.120129 11.713265 1.531712 14 C 3.005893 5.362753 6.863179 10.067508 2.545410 15 C 1.296058 4.891706 6.454524 8.858749 2.527377 16 C 5.493764 4.140318 4.272342 12.835256 2.571047 17 C 5.436958 3.610971 4.434610 12.073205 2.543502 18 C 1.375158 5.966423 7.766619 6.859905 4.372918 19 C 6.825799 5.033744 4.722789 14.126718 3.861158 20 C 6.779371 4.596360 4.870398 13.425551 3.838605 21 C 6.037744 2.199207 1.322319 12.288494 3.504494 22 C 2.313810 6.415873 7.923595 7.771488 4.749073 23 C 7.357189 5.201340 4.986100 14.372411 4.327629 24 C 2.446966 6.678414 8.638373 5.392420 5.468736 25 C 6.415063 1.323831 1.353053 11.766581 4.038156 26 C 3.732531 7.885354 9.764863 4.832320 6.769551 27 C 2.823298 6.441321 8.571848 4.834790 5.502000 28 C 4.867137 8.735529 10.697488 3.509378 7.859323 29 C 4.207353 7.452542 9.616688 3.511854 6.793299 30 C 5.060503 8.545288 10.632863 2.592412 7.873155 31 C 6.455622 9.673761 11.778255 1.163095 9.187885 32 H 3.327577 4.928613 5.928364 10.927304 2.141985 33 H 2.959978 2.712983 4.211602 9.343090 2.162661 34 H 3.980185 3.297977 3.919007 10.976820 2.202735 35 H 2.758117 5.284293 7.046027 9.258785 2.814122 36 H 4.037985 5.455405 6.747175 11.013836 2.760630 37 H 3.259193 6.373848 7.828244 10.150134 3.496690 38 H 3.739734 1.953634 4.042724 9.569628 1.929140 39 H 5.192914 3.525426 4.780518 11.346987 2.703412 40 H 7.570205 5.852695 5.241093 14.983369 4.725388 41 H 7.517177 5.193807 5.485480 13.818745 4.710446 42 H 6.369784 3.226828 2.152147 12.899195 3.902476 43 H 3.357138 7.250613 8.661660 7.742301 5.762666 44 H 7.132249 2.102471 2.148144 11.956878 4.873165 45 H 4.091623 8.320710 10.051241 5.636787 7.076575 46 H 2.444203 5.663594 7.849826 5.658016 4.701774 47 H 5.835123 9.702620 11.605969 3.487271 8.848400 48 H 4.841721 7.568956 9.783957 3.491764 7.113578 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371766 5.852718 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396939 5.990149 5.387964 22 C 3.912727 4.484229 6.145717 4.781235 2.437344 23 C 5.070392 5.069188 2.796047 5.194128 6.515619 24 C 4.920590 5.483940 6.970593 5.317217 3.576232 25 C 5.569166 3.463338 4.003406 6.467172 6.132841 26 C 6.151599 6.644090 8.278204 6.580345 4.721846 27 C 5.190711 5.701147 6.951216 5.363721 4.109382 28 C 7.339793 7.762505 9.368958 7.652160 5.968763 29 C 6.551825 6.969481 8.214743 6.629821 5.495023 30 C 7.515408 7.907685 9.344763 7.677374 6.295498 31 C 8.888672 9.227592 10.637524 8.981041 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610200 34 H 2.741755 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173320 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728330 39 H 3.727192 3.887348 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473931 41 H 5.610796 5.714737 3.426387 5.366728 6.999421 42 H 4.960712 2.863731 3.701958 6.235198 5.548602 43 H 4.950111 5.345785 7.143918 5.831278 3.498589 44 H 6.420019 4.446005 4.796293 7.181276 6.979340 45 H 6.339332 6.843919 8.563876 6.879207 4.850098 46 H 4.531410 5.076796 6.085979 4.612413 3.697333 47 H 8.283443 8.680555 10.363705 8.624428 6.868944 48 H 7.015920 7.390516 8.451716 6.966325 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417144 4.103811 6.807889 4.130211 4.723699 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218402 9.079861 25 C 4.582540 4.099699 7.261284 5.181077 4.747028 26 C 9.092607 9.071441 2.508776 10.460332 10.444091 27 C 8.030587 7.448689 2.476563 9.331247 8.825804 28 C 10.275565 10.049380 3.777756 11.633850 11.432992 29 C 9.344925 8.606022 3.756578 10.625773 9.969507 30 C 10.392744 9.845531 4.267535 11.713215 11.222279 31 C 11.731306 11.053830 5.696823 13.035218 12.418190 32 H 2.754046 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576214 5.447885 5.721538 34 H 2.914149 4.171972 4.665156 4.198053 5.169110 35 H 4.575886 3.812387 4.067586 5.600031 4.977795 36 H 3.399732 2.967746 5.339085 4.184388 3.826427 37 H 4.577054 4.602294 4.331059 5.543171 5.560888 38 H 3.984041 2.882581 4.847207 5.034264 4.194023 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320359 4.597800 7.070785 3.958578 5.097450 43 H 7.550588 8.273168 2.218366 8.902948 9.538851 44 H 5.463951 4.625815 7.983087 5.940670 5.159619 45 H 9.235525 9.481423 2.741139 10.607374 10.829535 46 H 7.247080 6.471924 2.660819 8.502536 7.838274 47 H 11.219621 11.088383 4.657047 12.587211 12.470980 48 H 9.670083 8.673515 4.626602 10.893235 10.000719 21 22 23 24 25 21 C 0.000000 22 C 6.829434 0.000000 23 C 4.713157 8.822863 0.000000 24 C 7.815460 2.537918 9.737219 0.000000 25 C 2.086972 7.640470 5.231008 7.968323 0.000000 26 C 8.917561 3.035368 11.051383 1.402877 9.143507 27 C 7.919616 3.766432 9.657658 1.403077 7.714459 28 C 9.954423 4.416508 12.138670 2.424502 9.966875 29 C 9.068067 4.950278 10.879324 2.424609 8.669189 30 C 10.025647 5.215752 12.064660 2.800011 9.754416 31 C 11.255646 6.621426 13.323849 4.229327 10.833242 32 H 4.794826 4.236005 4.840827 5.688540 5.922405 33 H 3.252651 3.763325 6.105228 4.577668 3.887587 34 H 2.649064 4.456845 5.153439 5.924506 4.131686 35 H 6.297632 4.863581 5.741085 4.854748 6.446498 36 H 5.964914 5.804038 4.338234 6.371786 6.410813 37 H 6.875215 4.702627 5.954684 5.379265 7.495092 38 H 3.676753 5.578001 5.087420 5.513402 3.139376 39 H 4.575436 7.201776 3.376996 7.304220 4.136878 40 H 4.611762 8.511837 2.163332 9.949846 5.906654 41 H 5.541807 9.383765 2.145451 9.744811 5.234349 42 H 1.080808 6.889376 4.799779 8.197959 3.146937 43 H 7.558632 1.081069 9.793959 2.946645 8.433478 44 H 3.131877 8.475290 5.779018 8.553486 1.081059 45 H 9.109989 2.745811 11.316196 2.163445 9.561173 46 H 7.254013 4.022261 8.733372 2.146481 6.938790 47 H 10.843008 5.084529 13.140599 3.409980 10.914743 48 H 9.361465 5.891433 11.013596 3.410165 8.730171 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127530 8.077195 7.505800 8.383892 33 H 5.690330 4.832173 6.773178 6.067594 6.938389 34 H 6.973454 6.357875 8.186587 7.667401 8.495845 35 H 6.174790 4.652556 7.111885 5.832423 6.968715 36 H 7.656758 6.333054 8.709096 7.565838 8.673109 37 H 6.516022 5.584944 7.613681 6.829654 7.754287 38 H 6.856331 5.120965 7.694564 6.191338 7.408905 39 H 8.699060 6.870083 9.567972 7.933637 9.231419 40 H 11.135137 10.169965 12.358016 11.492369 12.525595 41 H 11.131713 9.360054 12.045604 10.422530 11.726639 42 H 9.235083 8.464884 10.355040 9.672240 10.556917 43 H 2.934252 4.309059 4.265955 5.311094 5.296438 44 H 9.730976 8.148881 10.445553 8.983879 10.106331 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250135 3.316146 0.000000 34 H 9.856613 2.587001 1.779317 0.000000 35 H 8.208818 3.061827 4.260696 4.715315 0.000000 36 H 9.947952 2.505960 4.735146 4.531408 1.776324 37 H 9.061611 2.488038 4.899694 4.856966 1.774671 38 H 8.570438 4.032745 2.550151 3.470676 3.470064 39 H 10.370783 4.283730 4.506146 4.628508 3.475039 40 H 13.874471 4.519463 6.127197 4.670323 6.485316 41 H 12.857264 5.782257 6.574380 6.174249 5.530606 42 H 11.835421 4.719743 3.649637 2.548351 6.702731 43 H 6.631404 5.175815 4.582209 5.222795 5.926081 44 H 11.089782 6.855888 4.776306 5.183149 7.044042 45 H 4.584501 6.847595 5.920743 7.007388 6.632503 46 H 4.601720 5.549504 4.321252 5.839577 3.811159 47 H 2.670963 8.961074 7.676657 9.038032 8.127291 48 H 2.672963 8.032910 6.545555 8.189629 6.060293 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088297 4.639654 2.414609 0.000000 40 H 5.007025 6.211945 6.009323 4.953640 0.000000 41 H 4.482188 6.253614 4.750752 2.505188 4.301126 42 H 6.199940 7.012995 4.499762 5.237888 4.202576 43 H 6.851014 5.680483 6.555426 8.257254 9.353653 44 H 7.085195 8.241494 3.659493 4.497562 6.696781 45 H 7.965996 6.713484 7.401206 9.220218 11.194676 46 H 5.503705 4.984966 4.189098 5.838887 9.392124 47 H 9.694865 8.521731 8.734333 10.631882 13.275113 48 H 7.813027 7.251721 6.267092 7.895843 11.816498 41 42 43 44 45 41 H 0.000000 42 H 6.004472 0.000000 43 H 10.426352 7.552420 0.000000 44 H 5.442951 4.163520 9.270924 0.000000 45 H 11.588509 9.306019 2.292173 10.230937 0.000000 46 H 8.328688 7.862742 4.770691 7.345216 4.296478 47 H 13.103766 11.198945 4.726711 11.402287 2.462743 48 H 10.348067 10.056271 6.330299 8.923017 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993787639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450303519 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2399. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3019 2440. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2399. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 809 242. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000301 -0.000000771 -0.000000493 2 9 0.000000189 -0.000000206 0.000000248 3 9 -0.000000300 0.000000893 0.000000778 4 8 -0.000000138 0.000000392 0.000000230 5 7 0.000000149 0.000000052 0.000000776 6 7 -0.000000043 -0.000000147 -0.000000518 7 7 0.000000124 0.000000161 0.000001090 8 7 0.000000301 0.000000124 0.000001556 9 7 -0.000000179 -0.000000216 -0.000000952 10 6 -0.000000056 0.000000124 0.000000130 11 6 -0.000000157 0.000000042 -0.000000296 12 6 0.000000221 -0.000000121 0.000000444 13 6 -0.000000165 0.000000315 0.000000292 14 6 -0.000000297 0.000000258 -0.000000569 15 6 0.000000118 -0.000000307 -0.000000457 16 6 0.000000093 0.000000173 0.000000314 17 6 -0.000000201 0.000000705 0.000000563 18 6 -0.000000017 -0.000000526 -0.000000619 19 6 0.000000009 0.000000332 0.000000587 20 6 -0.000000276 0.000000913 0.000000583 21 6 0.000000520 -0.000000258 0.000001171 22 6 0.000000271 -0.000000837 -0.000000630 23 6 -0.000000240 0.000000712 0.000000612 24 6 0.000000092 -0.000000463 -0.000000642 25 6 0.000000326 0.000000298 0.000001248 26 6 0.000000231 -0.000000689 -0.000000905 27 6 -0.000000123 -0.000000090 -0.000000650 28 6 0.000000065 -0.000000611 -0.000001076 29 6 0.000000008 -0.000000039 -0.000000610 30 6 0.000000009 -0.000000315 -0.000000827 31 6 -0.000000285 -0.000000311 -0.000000835 32 1 0.000000020 -0.000000169 -0.000000287 33 1 0.000000263 -0.000000319 0.000000347 34 1 0.000000334 -0.000000406 0.000000343 35 1 -0.000000399 0.000000429 -0.000000516 36 1 -0.000000376 0.000000479 -0.000000429 37 1 -0.000000339 0.000000166 -0.000000843 38 1 -0.000000083 0.000000380 0.000000457 39 1 -0.000000373 0.000000855 0.000000420 40 1 0.000000035 0.000000186 0.000000554 41 1 -0.000000473 0.000001202 0.000000677 42 1 0.000000485 -0.000000302 0.000001044 43 1 0.000000364 -0.000001109 -0.000000755 44 1 0.000000161 0.000000544 0.000001546 45 1 0.000000237 -0.000000954 -0.000001000 46 1 -0.000000215 0.000000094 -0.000000434 47 1 0.000000107 -0.000000862 -0.000001129 48 1 -0.000000297 0.000000198 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001556 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000040 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 89 DE= 2.27D-12 DEPred=-4.27D-12 R=-5.32D-01 Trust test=-5.32D-01 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00123 0.00333 0.00368 0.00485 0.00543 Eigenvalues --- 0.00826 0.01009 0.01319 0.01396 0.01512 Eigenvalues --- 0.01815 0.01863 0.01895 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02343 Eigenvalues --- 0.02478 0.02500 0.02535 0.02827 0.03986 Eigenvalues --- 0.04743 0.04944 0.05086 0.05512 0.05650 Eigenvalues --- 0.05700 0.05703 0.05911 0.06577 0.06617 Eigenvalues --- 0.07517 0.07975 0.08330 0.09223 0.12432 Eigenvalues --- 0.14639 0.14988 0.15888 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16010 0.16011 Eigenvalues --- 0.16017 0.16088 0.16198 0.16564 0.16904 Eigenvalues --- 0.17421 0.19490 0.20382 0.21861 0.22282 Eigenvalues --- 0.22668 0.22849 0.23427 0.23858 0.24086 Eigenvalues --- 0.24561 0.24669 0.24810 0.24997 0.25039 Eigenvalues --- 0.25160 0.25501 0.25872 0.26263 0.27409 Eigenvalues --- 0.27902 0.28928 0.29595 0.31627 0.31930 Eigenvalues --- 0.32884 0.33168 0.34234 0.34436 0.34472 Eigenvalues --- 0.34516 0.34644 0.34738 0.34927 0.35328 Eigenvalues --- 0.35352 0.35387 0.35438 0.35475 0.35530 Eigenvalues --- 0.35570 0.35903 0.36011 0.36075 0.36245 Eigenvalues --- 0.37064 0.41082 0.41713 0.42408 0.42743 Eigenvalues --- 0.42888 0.44722 0.45316 0.45409 0.46061 Eigenvalues --- 0.46481 0.46724 0.47037 0.47443 0.47617 Eigenvalues --- 0.48261 0.49551 0.49677 0.50241 0.52335 Eigenvalues --- 0.52795 0.53848 0.55065 0.56274 0.60623 Eigenvalues --- 0.64521 0.65622 1.26579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.87037401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23266401D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 -0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94198 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 -0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 -0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 -0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17762 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07269 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11032 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 0.00001 0.00001 3.12488 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00001 -0.00001 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88657 -0.00000 0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92454 D67 -0.14732 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12959 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 -0.00001 -0.00001 -3.12477 D87 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95820 -0.00000 0.00000 -0.00010 -0.00010 -2.95830 D90 0.18625 -0.00000 0.00000 -0.00010 -0.00010 0.18615 D91 0.20055 -0.00000 0.00000 -0.00011 -0.00011 0.20045 D92 -2.93818 -0.00000 0.00000 -0.00011 -0.00011 -2.93829 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12973 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00001 0.00001 3.13129 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00001 0.00001 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00001 0.00001 3.12315 D112 -0.01171 0.00000 0.00000 0.00001 0.00001 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00001 0.00001 3.13298 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000388 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.892646D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748106 -1.666355 2.622474 2 9 0 -3.555399 -0.966427 1.769286 3 9 0 -6.962337 -0.892094 -1.447343 4 8 0 -0.771057 0.250119 -1.225930 5 7 0 -2.107291 1.983590 0.748247 6 7 0 1.548477 -1.080827 0.259651 7 7 0 -1.831405 2.689226 -0.369639 8 7 0 -3.692641 3.487770 0.625314 9 7 0 8.589022 0.983204 -1.724645 10 6 0 -1.492579 -0.226751 -0.115882 11 6 0 -0.878225 -1.597556 0.293001 12 6 0 -1.353535 0.788744 1.046304 13 6 0 -2.971504 -0.419538 -0.464819 14 6 0 -0.803504 -2.546892 -0.904066 15 6 0 0.481441 -1.427273 0.908630 16 6 0 -3.932299 -0.775427 0.481618 17 6 0 -3.422676 -0.232960 -1.772411 18 6 0 2.645159 -0.978010 1.082923 19 6 0 -5.275447 -0.939934 0.183816 20 6 0 -4.760319 -0.388408 -2.123525 21 6 0 -3.225110 2.461869 1.316304 22 6 0 2.398282 -1.257591 2.404482 23 6 0 -5.667544 -0.739269 -1.133413 24 6 0 3.930255 -0.573914 0.500097 25 6 0 -2.810320 3.580035 -0.396326 26 6 0 5.129153 -0.655769 1.223980 27 6 0 3.962966 -0.088827 -0.816051 28 6 0 6.328577 -0.255138 0.657083 29 6 0 5.157652 0.313026 -1.393463 30 6 0 6.348409 0.233648 -0.657679 31 6 0 7.583539 0.646716 -1.246558 32 1 0 -1.543336 -2.020644 1.053506 33 1 0 -0.298607 1.051313 1.156158 34 1 0 -1.723741 0.385112 1.987503 35 1 0 -0.125565 -2.143504 -1.657511 36 1 0 -1.792198 -2.676826 -1.352182 37 1 0 -0.433340 -3.525581 -0.587653 38 1 0 -0.968634 1.203518 -1.299687 39 1 0 -2.689894 0.035198 -2.525499 40 1 0 -5.988765 -1.212178 0.953015 41 1 0 -5.102122 -0.241691 -3.142312 42 1 0 -3.647408 2.040602 2.217606 43 1 0 3.080200 -1.234561 3.243033 44 1 0 -2.879199 4.322355 -1.179210 45 1 0 5.130909 -1.048231 2.236171 46 1 0 3.033789 -0.031196 -1.373185 47 1 0 7.253790 -0.322480 1.220418 48 1 0 5.177873 0.690629 -2.410850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442745 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559708 4.266599 6.299652 0.000000 5 N 4.998811 3.441241 6.054886 2.947510 0.000000 6 N 2.562493 5.323687 8.682362 3.059184 4.795208 7 N 5.880281 4.572850 6.349312 2.794068 1.350446 8 N 7.090408 4.600802 5.845514 4.737630 2.188836 9 N 9.348667 12.786540 15.666474 9.401980 11.023933 10 C 3.819911 2.890711 5.668661 1.407197 2.451570 11 C 2.841853 3.121699 6.367330 2.394272 3.813457 12 C 3.595652 2.907153 6.364130 2.406750 1.443829 13 C 4.992137 2.373025 4.137077 2.422745 2.827263 14 C 3.952129 4.149411 6.400370 2.815656 4.995525 15 C 1.750865 4.153214 7.826037 2.989773 4.285002 16 C 5.223333 1.355221 3.593833 3.736430 3.318722 17 C 6.226159 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935472 4.302283 5.609712 19 C 6.538954 2.339440 2.347034 4.867560 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572964 21 C 5.876628 3.473830 5.731813 4.168593 1.341998 22 C 1.713969 5.994545 10.128737 5.049534 5.792111 23 C 7.491778 3.597001 1.341043 4.996301 4.861070 24 C 3.977938 7.602626 11.069883 5.075484 6.561583 25 C 7.021407 5.090711 6.192239 3.991889 2.086369 26 C 4.708572 8.707199 12.385312 6.452533 7.717426 27 C 4.964612 7.998748 10.972967 4.763807 6.602269 28 C 6.082431 9.971756 13.471552 7.362461 8.728350 29 C 6.284091 9.357203 12.179875 5.931410 7.756101 30 C 6.762604 10.267218 13.381585 7.142127 8.748588 31 C 8.187969 11.652188 14.628422 8.364030 9.983920 32 H 2.799622 2.381620 6.073997 3.308868 4.055258 33 H 3.260585 3.879936 7.413525 2.557238 2.075300 34 H 3.274406 2.286755 6.393145 3.354398 2.058640 35 H 4.394228 4.989210 6.953535 2.516417 5.171829 36 H 4.824114 3.972141 5.470343 3.102527 5.121578 37 H 3.893257 4.674578 7.092398 3.844133 5.910813 38 H 5.154291 4.562742 6.351209 0.976446 2.469632 39 H 6.420027 4.494167 4.502894 2.327446 3.853968 40 H 6.955486 2.578364 2.609983 5.840426 5.031967 41 H 8.335921 5.200134 2.599297 4.761566 5.390485 42 H 5.764199 3.041658 5.746417 4.830855 2.129372 43 H 2.451572 6.802573 11.089159 6.083427 6.594734 44 H 7.967106 6.092790 6.628302 4.585798 3.127419 45 H 4.443003 8.699231 12.642755 6.964558 7.987327 46 H 4.885016 7.359836 10.033403 3.818073 5.915280 47 H 6.789380 10.842255 14.475485 8.408963 9.652499 48 H 7.107219 9.822903 12.280800 6.081764 8.045201 6 7 8 9 10 6 N 0.000000 7 N 5.102246 0.000000 8 N 6.962407 2.256502 0.000000 9 N 7.600456 10.645744 12.752820 0.000000 10 C 3.180959 2.946543 4.380332 10.280603 0.000000 11 C 2.481331 4.441187 5.821676 10.017983 1.556831 12 C 3.540593 2.417661 3.596302 10.323295 1.549594 13 C 4.625191 3.312597 4.120132 11.713267 1.531712 14 C 3.005894 5.362754 6.863182 10.067496 2.545411 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493764 4.140315 4.272345 12.835259 2.571047 17 C 5.436959 3.610967 4.434614 12.073204 2.543502 18 C 1.375158 5.966422 7.766615 6.859906 4.372917 19 C 6.825800 5.033740 4.722792 14.126719 3.861158 20 C 6.779372 4.596355 4.870401 13.425548 3.838605 21 C 6.037744 2.199207 1.322319 12.288513 3.504496 22 C 2.313810 6.415868 7.923587 7.771494 4.749070 23 C 7.357190 5.201335 4.986103 14.372409 4.327629 24 C 2.446965 6.678417 8.638374 5.392421 5.468737 25 C 6.415065 1.323831 1.353053 11.766604 4.038156 26 C 3.732539 7.885302 9.764803 4.832320 6.769537 27 C 2.823288 6.441397 8.571925 4.834790 5.502021 28 C 4.867142 8.735488 10.697438 3.509377 7.859311 29 C 4.207345 7.452615 9.616764 3.511854 6.793317 30 C 5.060502 8.545302 10.632877 2.592412 7.873157 31 C 6.455620 9.673779 11.778273 1.163095 9.187888 32 H 3.327577 4.928611 5.928363 10.927301 2.141985 33 H 2.959978 2.712985 4.211601 9.343106 2.162661 34 H 3.980185 3.297977 3.919006 10.976833 2.202735 35 H 2.758117 5.284296 7.046032 9.258771 2.814124 36 H 4.037986 5.455405 6.747178 11.013823 2.760630 37 H 3.259194 6.373849 7.828246 10.150119 3.496690 38 H 3.739736 1.953635 4.042728 9.569636 1.929140 39 H 5.192915 3.525422 4.780521 11.346984 2.703412 40 H 7.570206 5.852692 5.241095 14.983372 4.725388 41 H 7.517178 5.193802 5.485483 13.818740 4.710446 42 H 6.369783 3.226828 2.152147 12.899212 3.902479 43 H 3.357138 7.250611 8.661653 7.742315 5.762664 44 H 7.132252 2.102471 2.148145 11.956903 4.873165 45 H 4.091639 8.320616 10.051129 5.636784 7.076552 46 H 2.444183 5.663737 7.849967 5.658016 4.701815 47 H 5.835131 9.702547 11.605882 3.487270 8.848380 48 H 4.841709 7.569076 9.784084 3.491764 7.113606 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529638 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850289 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853255 4.482002 17 C 3.549969 3.642854 1.395766 3.601163 4.884312 18 C 3.663612 4.371764 5.852718 4.278176 2.216730 19 C 4.447465 4.371912 2.449428 4.874842 5.822767 20 C 4.729935 4.799967 2.439699 4.669317 6.144042 21 C 4.799370 2.524884 3.396943 5.990151 5.387963 22 C 3.912726 4.484223 6.145716 4.781236 2.437343 23 C 5.070393 5.069188 2.796047 5.194130 6.515620 24 C 4.920591 5.483942 6.970593 5.317216 3.576232 25 C 5.569166 3.463338 4.003406 6.467175 6.132841 26 C 6.151608 6.644052 8.278194 6.580376 4.721853 27 C 5.190702 5.701200 6.951230 5.363680 4.109377 28 C 7.339799 7.762476 9.368949 7.652183 5.968767 29 C 6.551816 6.969528 8.214756 6.629783 5.495018 30 C 7.515407 7.907694 9.344764 7.677367 6.295498 31 C 8.888669 9.227604 10.637525 8.981031 7.706235 32 H 1.095328 2.815802 2.628406 2.157864 2.114900 33 H 2.845612 1.092650 3.454757 4.176904 2.610198 34 H 2.741753 1.088957 2.866751 4.219557 3.051481 35 H 2.160799 4.173321 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704251 4.013087 1.093147 2.734701 38 H 3.223484 2.413268 2.709760 3.774833 3.728330 39 H 3.727194 3.887347 2.128965 3.585346 4.897901 40 H 5.167374 5.049530 3.426718 5.667199 6.473932 41 H 5.610797 5.714736 3.426387 5.366732 6.999422 42 H 4.960713 2.863730 3.701964 6.235201 5.548601 43 H 4.950110 5.345782 7.143917 5.831278 3.498588 44 H 6.420019 4.446006 4.796292 7.181279 6.979340 45 H 6.339350 6.843849 8.563860 6.879268 4.850112 46 H 4.531392 5.076893 6.086007 4.612333 3.697322 47 H 8.283453 8.680505 10.363690 8.624466 6.868951 48 H 7.015905 7.390591 8.451736 6.966262 6.128697 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785569 7.971565 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417148 4.103815 6.807885 4.130215 4.723703 22 C 6.633712 7.237393 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218403 9.079861 25 C 4.582540 4.099698 7.261282 5.181075 4.747026 26 C 9.092598 9.071434 2.508777 10.460325 10.444086 27 C 8.030602 7.448698 2.476563 9.331259 8.825811 28 C 10.275557 10.049372 3.777758 11.633843 11.432986 29 C 9.344938 8.606030 3.756579 10.625784 9.969512 30 C 10.392747 9.845530 4.267537 11.713217 11.222277 31 C 11.731308 11.053828 5.696824 13.035219 12.418188 32 H 2.754046 3.835824 4.316415 3.981576 4.806943 33 H 4.122584 4.470535 3.576210 5.447885 5.721538 34 H 2.914149 4.171972 4.665154 4.198053 5.169109 35 H 4.575886 3.812391 4.067587 5.600032 4.977799 36 H 3.399731 2.967749 5.339087 4.184388 3.826431 37 H 4.577052 4.602297 4.331062 5.543170 5.560891 38 H 3.984041 2.882579 4.847206 5.034263 4.194021 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638076 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084566 42 H 3.320366 4.597806 7.070780 3.958586 5.097457 43 H 7.550586 8.273166 2.218367 8.902946 9.538850 44 H 5.463949 4.625813 7.983085 5.940668 5.159615 45 H 9.235509 9.481415 2.741143 10.607362 10.829530 46 H 7.247107 6.471942 2.660819 8.502556 7.838287 47 H 11.219606 11.088371 4.657048 12.587198 12.470971 48 H 9.670104 8.673527 4.626602 10.893251 10.000727 21 22 23 24 25 21 C 0.000000 22 C 6.829425 0.000000 23 C 4.713160 8.822862 0.000000 24 C 7.815460 2.537920 9.737219 0.000000 25 C 2.086972 7.640463 5.231005 7.968326 0.000000 26 C 8.917505 3.035364 11.051377 1.402877 9.143449 27 C 7.919686 3.766441 9.657666 1.403077 7.714539 28 C 9.954378 4.416508 12.138665 2.424503 9.966828 29 C 9.068135 4.950287 10.879330 2.424610 8.669268 30 C 10.025659 5.215758 12.064660 2.800012 9.754431 31 C 11.255662 6.621432 13.323849 4.229328 10.833261 32 H 4.794825 4.236005 4.840829 5.688540 5.922404 33 H 3.252650 3.763317 6.105228 4.577669 3.887588 34 H 2.649063 4.456840 5.153438 5.924507 4.131686 35 H 6.297636 4.863582 5.741088 4.854746 6.446503 36 H 5.964917 5.804039 4.338236 6.371785 6.410815 37 H 6.875216 4.702631 5.954685 5.379266 7.495093 38 H 3.676757 5.577997 5.087418 5.513402 3.139379 39 H 4.575439 7.201774 3.376996 7.304220 4.136877 40 H 4.611766 8.511837 2.163332 9.949848 5.906652 41 H 5.541811 9.383764 2.145451 9.744811 5.234347 42 H 1.080808 6.889366 4.799787 8.197958 3.146937 43 H 7.558625 1.081069 9.793958 2.946650 8.433475 44 H 3.131877 8.475284 5.779014 8.553489 1.081059 45 H 9.109885 2.745799 11.316189 2.163447 9.561067 46 H 7.254140 4.022273 8.733387 2.146480 6.938938 47 H 10.842930 5.084525 13.140590 3.409980 10.914659 48 H 9.361575 5.891444 11.013606 3.410166 8.730303 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385819 2.791756 0.000000 29 C 2.791125 1.386422 2.428705 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453131 1.429317 32 H 6.812786 6.127521 8.077201 7.505792 8.383891 33 H 5.690282 4.832239 6.773143 6.067652 6.938400 34 H 6.973419 6.357922 8.186561 7.667445 8.495855 35 H 6.174821 4.652508 7.111907 5.832379 6.968705 36 H 7.656787 6.333015 8.709117 7.565801 8.673101 37 H 6.516070 5.584886 7.613718 6.829600 7.754278 38 H 6.856301 5.121010 7.694539 6.191378 7.408910 39 H 8.699054 6.870090 9.567965 7.933643 9.231417 40 H 11.135130 10.169978 12.358010 11.492381 12.525598 41 H 11.131709 9.360057 12.045599 10.422531 11.726637 42 H 9.235028 8.464947 10.354996 9.672302 10.556927 43 H 2.934244 4.309077 4.265954 5.311113 5.296450 44 H 9.730916 8.148964 10.445504 8.983963 10.106348 45 H 1.085615 3.405967 2.134696 3.876593 3.391148 46 H 3.394983 1.084937 3.876566 2.151673 3.401293 47 H 2.150622 3.877025 1.085311 3.410283 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782890 0.000000 33 H 8.250149 3.316144 0.000000 34 H 9.856625 2.586998 1.779317 0.000000 35 H 8.208805 3.061826 4.260697 4.715315 0.000000 36 H 9.947941 2.505961 4.735146 4.531407 1.776323 37 H 9.061598 2.488037 4.899693 4.856963 1.774671 38 H 8.570444 4.032744 2.550153 3.470677 3.470067 39 H 10.370780 4.283732 4.506145 4.628508 3.475044 40 H 13.874474 4.519464 6.127198 4.670324 6.485316 41 H 12.857260 5.782259 6.574379 6.174248 5.530610 42 H 11.835435 4.719742 3.649635 2.548350 6.702735 43 H 6.631417 5.175813 4.582205 5.222791 5.926081 44 H 11.089803 6.855887 4.776307 5.183149 7.044047 45 H 4.584499 6.847615 5.920655 7.007321 6.632564 46 H 4.601719 5.549487 4.321373 5.839661 3.811063 47 H 2.670963 8.961085 7.676596 9.037985 8.127329 48 H 2.672964 8.032895 6.545645 8.189697 6.060221 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812267 0.000000 39 H 3.088301 4.639659 2.414606 0.000000 40 H 5.007025 6.211943 6.009323 4.953640 0.000000 41 H 4.482192 6.253618 4.750749 2.505188 4.301125 42 H 6.199944 7.012995 4.499765 5.237893 4.202584 43 H 6.851014 5.680484 6.555425 8.257254 9.353652 44 H 7.085197 8.241496 3.659496 4.497560 6.696778 45 H 7.966054 6.713577 7.401155 9.220211 11.194665 46 H 5.503631 4.984854 4.189190 5.838903 9.392146 47 H 9.694901 8.521792 8.734292 10.631871 13.275101 48 H 7.812965 7.251633 6.267160 7.895853 11.816516 41 42 43 44 45 41 H 0.000000 42 H 6.004479 0.000000 43 H 10.426352 7.552410 0.000000 44 H 5.442947 4.163520 9.270921 0.000000 45 H 11.588508 9.305917 2.292139 10.230828 0.000000 46 H 8.328695 7.862857 4.770714 7.345370 4.296478 47 H 13.103759 11.198869 4.726702 11.402200 2.462740 48 H 10.348070 10.056372 6.330323 8.923159 4.961919 46 47 48 46 H 0.000000 47 H 4.961857 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631487 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991184887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4447701273 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 90. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 1459 484. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000231 -0.000000702 -0.000000505 2 9 0.000000203 -0.000000229 0.000000352 3 9 -0.000000206 0.000000896 0.000000778 4 8 -0.000000230 0.000000350 0.000000149 5 7 0.000000407 -0.000000214 0.000000705 6 7 -0.000000050 -0.000000347 -0.000000445 7 7 0.000000122 0.000000269 0.000001026 8 7 0.000000330 0.000000160 0.000001336 9 7 -0.000000111 -0.000000177 -0.000000986 10 6 0.000000036 0.000000266 0.000000199 11 6 0.000000119 -0.000000279 -0.000000229 12 6 0.000000217 -0.000000220 0.000000387 13 6 0.000000031 0.000000334 0.000000485 14 6 -0.000000375 0.000000372 -0.000000465 15 6 -0.000000122 -0.000000206 -0.000000497 16 6 -0.000000014 0.000000178 0.000000392 17 6 -0.000000363 0.000000719 0.000000237 18 6 0.000000333 -0.000000404 -0.000000519 19 6 -0.000000151 0.000000340 0.000000401 20 6 -0.000000345 0.000000908 0.000000586 21 6 0.000000346 0.000000052 0.000001148 22 6 0.000000214 -0.000000843 -0.000000776 23 6 -0.000000182 0.000000703 0.000000748 24 6 -0.000000050 -0.000000413 -0.000000805 25 6 0.000000259 0.000000253 0.000001423 26 6 0.000000020 -0.000000772 -0.000000889 27 6 -0.000000044 -0.000000083 -0.000000492 28 6 0.000000136 -0.000000714 -0.000000921 29 6 -0.000000384 -0.000000022 -0.000000665 30 6 -0.000000122 -0.000000308 -0.000000848 31 6 -0.000000049 -0.000000257 -0.000000944 32 1 -0.000000010 -0.000000191 -0.000000305 33 1 0.000000221 -0.000000251 0.000000327 34 1 0.000000320 -0.000000406 0.000000393 35 1 -0.000000365 0.000000444 -0.000000567 36 1 -0.000000396 0.000000470 -0.000000442 37 1 -0.000000334 0.000000185 -0.000000873 38 1 -0.000000063 0.000000403 0.000000494 39 1 -0.000000326 0.000000860 0.000000394 40 1 0.000000100 0.000000196 0.000000576 41 1 -0.000000441 0.000001197 0.000000700 42 1 0.000000454 -0.000000368 0.000001131 43 1 0.000000426 -0.000001087 -0.000000765 44 1 0.000000141 0.000000489 0.000001609 45 1 0.000000278 -0.000001061 -0.000000988 46 1 -0.000000149 0.000000166 -0.000000426 47 1 0.000000218 -0.000000922 -0.000001081 48 1 -0.000000278 0.000000269 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001609 RMS 0.000000545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000066 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 90 DE= 5.73D-11 DEPred=-2.89D-11 R=-1.98D+00 Trust test=-1.98D+00 RLast= 2.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00182 0.00303 0.00365 0.00461 0.00541 Eigenvalues --- 0.00820 0.01009 0.01282 0.01398 0.01512 Eigenvalues --- 0.01815 0.01862 0.01896 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02173 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02347 Eigenvalues --- 0.02474 0.02500 0.02537 0.02825 0.03987 Eigenvalues --- 0.04742 0.04943 0.05085 0.05515 0.05649 Eigenvalues --- 0.05700 0.05701 0.05906 0.06562 0.06586 Eigenvalues --- 0.07517 0.07966 0.08318 0.09222 0.12418 Eigenvalues --- 0.14629 0.14928 0.15876 0.15934 0.16000 Eigenvalues --- 0.16000 0.16002 0.16007 0.16009 0.16010 Eigenvalues --- 0.16022 0.16088 0.16197 0.16552 0.16903 Eigenvalues --- 0.17415 0.19512 0.20377 0.21821 0.22248 Eigenvalues --- 0.22631 0.22799 0.23410 0.23857 0.24069 Eigenvalues --- 0.24565 0.24666 0.24815 0.24997 0.25035 Eigenvalues --- 0.25156 0.25500 0.25870 0.26256 0.27408 Eigenvalues --- 0.27905 0.28903 0.29593 0.31579 0.31921 Eigenvalues --- 0.32876 0.33151 0.34230 0.34435 0.34471 Eigenvalues --- 0.34516 0.34646 0.34734 0.34922 0.35327 Eigenvalues --- 0.35352 0.35388 0.35438 0.35476 0.35531 Eigenvalues --- 0.35571 0.35901 0.36012 0.36067 0.36242 Eigenvalues --- 0.37065 0.41040 0.41713 0.42408 0.42699 Eigenvalues --- 0.42882 0.44689 0.45316 0.45394 0.46066 Eigenvalues --- 0.46485 0.46687 0.47053 0.47441 0.47627 Eigenvalues --- 0.48246 0.49530 0.49681 0.50207 0.52272 Eigenvalues --- 0.52798 0.53841 0.55057 0.56262 0.60598 Eigenvalues --- 0.64531 0.65563 1.26584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-9.36025991D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35042 0.64958 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 -0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 0.00000 0.00000 -0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 -0.00000 0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 0.00000 2.44919 R11 2.59867 0.00000 -0.00000 0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 -0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 -0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 -0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 -0.00000 0.00000 -0.00000 2.19793 R16 2.94198 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 -0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 -0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 -0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 -0.00000 0.00000 2.06987 R22 2.06481 -0.00000 -0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 -0.00000 0.00000 2.05783 R24 2.63583 0.00000 -0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 -0.00000 0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 -0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 -0.00000 0.00000 2.04930 R32 2.59494 -0.00000 -0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 -0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 -0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 -0.00000 0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 -0.00000 0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 0.00000 2.04292 R40 2.65105 -0.00000 -0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 -0.00000 0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 -0.00000 0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 -0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 -0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 -0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 -0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 -0.00000 0.00000 2.70102 A1 1.56037 0.00000 -0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 -0.00000 0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 -0.00000 0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 -0.00000 0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 -0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 0.00000 1.87888 A10 1.90026 -0.00000 -0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 -0.00000 0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 -0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 -0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 -0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 -0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 -0.00000 0.00000 -0.00000 1.91841 A22 1.90278 0.00000 -0.00000 0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 -0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 0.00000 -0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 -0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 -0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 0.00000 1.89956 A34 1.89710 -0.00000 -0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 -0.00000 0.00000 2.12177 A38 2.17762 0.00000 -0.00000 0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 -0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 -0.00000 0.00000 -0.00000 2.13190 A43 2.05467 0.00000 -0.00000 0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 -0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 0.00000 2.00156 A46 2.07269 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 -0.00000 0.00000 -0.00000 2.20881 A48 2.04918 0.00000 -0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 -0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 0.00000 1.92817 A55 2.14068 -0.00000 -0.00000 0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 -0.00000 0.00000 2.21432 A57 1.92203 0.00000 -0.00000 0.00000 -0.00000 1.92203 A58 2.11032 0.00000 0.00000 -0.00000 0.00000 2.11033 A59 2.25076 -0.00000 -0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 -0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 -0.00000 0.00000 2.12766 A63 2.12618 -0.00000 -0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 -0.00000 0.00000 0.00000 2.08067 A65 2.07633 0.00000 0.00000 -0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 -0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 -0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 -0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 -0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 -0.00000 0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 -0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 -0.00000 0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 -0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 -0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 0.00000 2.10281 A80 2.08956 -0.00000 -0.00000 0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 -0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 -0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 -0.00000 0.00000 3.14069 A85 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 -0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 -0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12488 0.00000 -0.00001 0.00000 -0.00001 3.12487 D5 -2.84285 -0.00000 0.00000 -0.00000 0.00000 -2.84285 D6 -0.75878 0.00000 0.00000 -0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 -0.00000 0.00000 1.35409 D8 3.00362 -0.00000 -0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 -0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 0.00000 -0.00000 0.00000 -0.00000 -1.01686 D11 1.05958 -0.00000 -0.00000 0.00000 -0.00000 1.05958 D12 3.12965 0.00000 -0.00000 0.00000 -0.00000 3.12965 D13 1.93617 0.00000 -0.00000 0.00000 0.00000 1.93617 D14 -2.27057 -0.00000 -0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 -0.00000 0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 -0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 -0.00000 0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 -0.00000 0.00000 -3.12615 D24 -0.00321 0.00000 -0.00000 0.00000 0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 -0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 -0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 -0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 -0.00000 0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 0.00000 0.00000 -0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 -0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 -0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 -0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 -0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 -0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 -0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 -0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 -0.00000 -0.00000 -0.00000 1.21289 D48 -3.04498 0.00000 0.00000 -0.00000 0.00000 -3.04498 D49 0.08918 0.00000 0.00000 -0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 -0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 -0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 -0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 -0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 -0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 -0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 -0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 -0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 -0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 -0.00000 0.00000 1.88657 D64 -1.23761 0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 -0.00000 0.00000 -2.23446 D66 0.92454 -0.00000 -0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 0.00000 0.00000 -0.00000 0.00000 -0.14732 D68 3.01168 -0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 0.00000 0.00000 -0.00000 0.00000 -0.00364 D70 3.12959 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 -0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 -0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 -0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 -0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 -0.00000 0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 -0.00000 0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12477 -0.00000 0.00001 -0.00000 0.00001 -3.12476 D87 3.12872 -0.00000 -0.00000 0.00000 -0.00000 3.12872 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95830 0.00000 0.00006 0.00000 0.00006 -2.95824 D90 0.18615 0.00000 0.00006 0.00000 0.00006 0.18621 D91 0.20045 0.00000 0.00007 0.00000 0.00007 0.20052 D92 -2.93829 0.00000 0.00007 0.00000 0.00007 -2.93822 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 -0.00000 0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 -0.00000 -0.00000 -0.00000 3.13946 D101 -3.12973 -0.00000 0.00000 -0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00001 0.00000 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 -0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00001 0.00000 0.00001 -3.11829 D105 3.13129 -0.00000 -0.00000 0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 -0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 -0.00000 0.00000 -0.00000 -0.00753 D108 3.13730 0.00000 -0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 -0.00000 0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 -0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 -0.00001 -0.00000 -0.00001 3.12315 D112 -0.01171 -0.00000 -0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13818 0.00000 0.00000 -0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D119 3.13298 -0.00000 -0.00000 0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 -0.00000 0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 -0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 -0.00000 0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-5.120479D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666341 2.622482 2 9 0 -3.555399 -0.966415 1.769293 3 9 0 -6.962337 -0.892109 -1.447336 4 8 0 -0.771059 0.250110 -1.225934 5 7 0 -2.107291 1.983594 0.748231 6 7 0 1.548477 -1.080828 0.259655 7 7 0 -1.831404 2.689223 -0.369659 8 7 0 -3.692640 3.487775 0.625286 9 7 0 8.589021 0.983216 -1.724637 10 6 0 -1.492580 -0.226752 -0.115882 11 6 0 -0.878225 -1.597555 0.293010 12 6 0 -1.353535 0.788751 1.046297 13 6 0 -2.971504 -0.419542 -0.464817 14 6 0 -0.803504 -2.546898 -0.904052 15 6 0 0.481441 -1.427268 0.908638 16 6 0 -3.932299 -0.775424 0.481623 17 6 0 -3.422677 -0.232974 -1.772410 18 6 0 2.645160 -0.978009 1.082926 19 6 0 -5.275447 -0.939935 0.183823 20 6 0 -4.760320 -0.388426 -2.123522 21 6 0 -3.225110 2.461878 1.316284 22 6 0 2.398284 -1.257581 2.404486 23 6 0 -5.667544 -0.739280 -1.133407 24 6 0 3.930255 -0.573914 0.500098 25 6 0 -2.810318 3.580033 -0.396354 26 6 0 5.129164 -0.655839 1.223956 27 6 0 3.962955 -0.088757 -0.816025 28 6 0 6.328588 -0.255206 0.657060 29 6 0 5.157641 0.313100 -1.393434 30 6 0 6.348408 0.233653 -0.657674 31 6 0 7.583538 0.646725 -1.246551 32 1 0 -1.543336 -2.020638 1.053518 33 1 0 -0.298607 1.051321 1.156149 34 1 0 -1.723742 0.385126 1.987499 35 1 0 -0.125567 -2.143514 -1.657500 36 1 0 -1.792199 -2.676836 -1.352165 37 1 0 -0.433340 -3.525585 -0.587634 38 1 0 -0.968635 1.203509 -1.299697 39 1 0 -2.689895 0.035177 -2.525501 40 1 0 -5.988764 -1.212173 0.953024 41 1 0 -5.102123 -0.241717 -3.142311 42 1 0 -3.647410 2.040617 2.217588 43 1 0 3.080203 -1.234541 3.243036 44 1 0 -2.879196 4.322347 -1.179242 45 1 0 5.130927 -1.048364 2.236123 46 1 0 3.033770 -0.031074 -1.373140 47 1 0 7.253809 -0.322604 1.220375 48 1 0 5.177853 0.690759 -2.410801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559710 4.266599 6.299652 0.000000 5 N 4.998814 3.441241 6.054887 2.947509 0.000000 6 N 2.562493 5.323688 8.682361 3.059185 4.795209 7 N 5.880283 4.572851 6.349315 2.794067 1.350446 8 N 7.090411 4.600803 5.845517 4.737629 2.188837 9 N 9.348665 12.786538 15.666476 9.401981 11.023925 10 C 3.819912 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595655 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952129 4.149412 6.400367 2.815655 4.995524 15 C 1.750866 4.153215 7.826036 2.989773 4.285003 16 C 5.223333 1.355221 3.593833 3.736430 3.318722 17 C 6.226159 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935472 4.302285 5.609715 19 C 6.538955 2.339440 2.347034 4.867560 4.347734 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876632 3.473831 5.731814 4.168592 1.341998 22 C 1.713969 5.994546 10.128738 5.049536 5.792116 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602627 11.069883 5.075485 6.561584 25 C 7.021410 5.090713 6.192243 3.991888 2.086369 26 C 4.708572 8.707208 12.385315 6.452544 7.717461 27 C 4.964609 7.998737 10.972963 4.763794 6.602228 28 C 6.082430 9.971764 13.471556 7.362472 8.728379 29 C 6.284087 9.357193 12.179873 5.931400 7.756063 30 C 6.762601 10.267216 13.381586 7.142128 8.748584 31 C 8.187967 11.652186 14.628424 8.364031 9.983914 32 H 2.799623 2.381621 6.073996 3.308868 4.055259 33 H 3.260588 3.879935 7.413525 2.557238 2.075300 34 H 3.274409 2.286754 6.393145 3.354398 2.058640 35 H 4.394229 4.989210 6.953532 2.516415 5.171827 36 H 4.824114 3.972142 5.470341 3.102527 5.121577 37 H 3.893257 4.674581 7.092397 3.844132 5.910813 38 H 5.154292 4.562742 6.351211 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031968 41 H 8.335921 5.200134 2.599296 4.761566 5.390486 42 H 5.764204 3.041657 5.746416 4.830854 2.129372 43 H 2.451573 6.802575 11.089160 6.083428 6.594737 44 H 7.967108 6.092792 6.628308 4.585797 3.127419 45 H 4.443003 8.699247 12.642757 6.964575 7.987390 46 H 4.885013 7.359816 10.033396 3.818044 5.915202 47 H 6.789380 10.842268 14.475490 8.408979 9.652547 48 H 7.107215 9.822887 12.280796 6.081746 8.045137 6 7 8 9 10 6 N 0.000000 7 N 5.102246 0.000000 8 N 6.962408 2.256502 0.000000 9 N 7.600457 10.645735 12.752810 0.000000 10 C 3.180959 2.946543 4.380332 10.280603 0.000000 11 C 2.481331 4.441188 5.821677 10.017985 1.556832 12 C 3.540594 2.417661 3.596303 10.323290 1.549594 13 C 4.625191 3.312598 4.120132 11.713267 1.531712 14 C 3.005893 5.362753 6.863181 10.067502 2.545410 15 C 1.296058 4.891707 6.454525 8.858748 2.527377 16 C 5.493764 4.140317 4.272346 12.835258 2.571047 17 C 5.436959 3.610969 4.434615 12.073206 2.543502 18 C 1.375158 5.966424 7.766619 6.859905 4.372918 19 C 6.825800 5.033743 4.722794 14.126720 3.861158 20 C 6.779371 4.596358 4.870403 13.425551 3.838605 21 C 6.037745 2.199207 1.322319 12.288505 3.504496 22 C 2.313810 6.415871 7.923592 7.771490 4.749072 23 C 7.357190 5.201338 4.986105 14.372411 4.327629 24 C 2.446966 6.678417 8.638375 5.392420 5.468738 25 C 6.415065 1.323830 1.353053 11.766594 4.038157 26 C 3.732534 7.885338 9.764843 4.832320 6.769547 27 C 2.823294 6.441351 8.571878 4.834790 5.502008 28 C 4.867139 8.735518 10.697473 3.509377 7.859320 29 C 4.207350 7.452572 9.616718 3.511854 6.793306 30 C 5.060503 8.545297 10.632871 2.592412 7.873157 31 C 6.455621 9.673772 11.778265 1.163095 9.187888 32 H 3.327577 4.928612 5.928365 10.927303 2.141985 33 H 2.959980 2.712983 4.211601 9.343099 2.162661 34 H 3.980186 3.297977 3.919007 10.976828 2.202735 35 H 2.758116 5.284294 7.046030 9.258779 2.814122 36 H 4.037985 5.455405 6.747178 11.013830 2.760630 37 H 3.259192 6.373848 7.828246 10.150126 3.496690 38 H 3.739736 1.953634 4.042726 9.569634 1.929140 39 H 5.192914 3.525425 4.780522 11.346987 2.703412 40 H 7.570206 5.852694 5.241098 14.983371 4.725388 41 H 7.517177 5.193805 5.485485 13.818744 4.710446 42 H 6.369785 3.226828 2.152147 12.899204 3.902478 43 H 3.357138 7.250613 8.661656 7.742306 5.762665 44 H 7.132251 2.102471 2.148144 11.956892 4.873165 45 H 4.091629 8.320679 10.051203 5.636786 7.076568 46 H 2.444196 5.663648 7.849879 5.658016 4.701790 47 H 5.835126 9.702597 11.605940 3.487270 8.848394 48 H 4.841717 7.569003 9.784006 3.491764 7.113589 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853254 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371767 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729934 4.799967 2.439699 4.669315 6.144042 21 C 4.799371 2.524884 3.396943 5.990151 5.387964 22 C 3.912727 4.484228 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194128 6.515619 24 C 4.920591 5.483943 6.970594 5.317216 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132841 26 C 6.151602 6.644079 8.278201 6.580355 4.721848 27 C 5.190708 5.701169 6.951222 5.363706 4.109380 28 C 7.339795 7.762497 9.368955 7.652167 5.968764 29 C 6.551822 6.969501 8.214749 6.629807 5.495021 30 C 7.515408 7.907691 9.344765 7.677371 6.295498 31 C 8.888671 9.227599 10.637525 8.981036 7.706235 32 H 1.095328 2.815803 2.628406 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866750 4.219558 3.051482 35 H 2.160799 4.173320 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728330 39 H 3.727193 3.887348 2.128965 3.585343 4.897900 40 H 5.167373 5.049529 3.426718 5.667198 6.473932 41 H 5.610796 5.714736 3.426387 5.366729 6.999421 42 H 4.960714 2.863730 3.701963 6.235201 5.548602 43 H 4.950110 5.345784 7.143918 5.831278 3.498589 44 H 6.420019 4.446006 4.796294 7.181278 6.979340 45 H 6.339338 6.843896 8.563871 6.879228 4.850103 46 H 4.531404 5.076833 6.085990 4.612384 3.697330 47 H 8.283446 8.680540 10.363701 8.624440 6.868946 48 H 7.015915 7.390545 8.451725 6.966302 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417148 4.103815 6.807889 4.130216 4.723703 22 C 6.633713 7.237394 1.373183 7.994898 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865158 7.703645 1.467805 9.218403 9.079862 25 C 4.582542 4.099700 7.261284 5.181079 4.747029 26 C 9.092605 9.071439 2.508776 10.460330 10.444090 27 C 8.030593 7.448693 2.476563 9.331252 8.825807 28 C 10.275563 10.049378 3.777757 11.633849 11.432990 29 C 9.344931 8.606026 3.756578 10.625778 9.969510 30 C 10.392746 9.845531 4.267536 11.713216 11.222279 31 C 11.731308 11.053830 5.696823 13.035219 12.418190 32 H 2.754046 3.835823 4.316415 3.981576 4.806942 33 H 4.122584 4.470535 3.576214 5.447885 5.721538 34 H 2.914149 4.171972 4.665157 4.198052 5.169109 35 H 4.575885 3.812388 4.067586 5.600030 4.977795 36 H 3.399731 2.967747 5.339086 4.184387 3.826428 37 H 4.577053 4.602295 4.331059 5.543170 5.560888 38 H 3.984041 2.882580 4.847208 5.034264 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638076 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320365 4.597805 7.070784 3.958585 5.097456 43 H 7.550588 8.273167 2.218366 8.902947 9.538850 44 H 5.463952 4.625816 7.983087 5.940671 5.159620 45 H 9.235520 9.481421 2.741140 10.607370 10.829533 46 H 7.247090 6.471931 2.660819 8.502544 7.838279 47 H 11.219617 11.088379 4.657048 12.587207 12.470977 48 H 9.670092 8.673520 4.626602 10.893242 10.000723 21 22 23 24 25 21 C 0.000000 22 C 6.829430 0.000000 23 C 4.713161 8.822863 0.000000 24 C 7.815462 2.537919 9.737219 0.000000 25 C 2.086972 7.640467 5.231009 7.968326 0.000000 26 C 8.917543 3.035367 11.051381 1.402877 9.143489 27 C 7.919644 3.766435 9.657661 1.403077 7.714490 28 C 9.954409 4.416508 12.138669 2.424502 9.966862 29 C 9.068094 4.950281 10.879327 2.424609 8.669221 30 C 10.025655 5.215754 12.064661 2.800011 9.754425 31 C 11.255655 6.621428 13.323850 4.229328 10.833253 32 H 4.794827 4.236005 4.840828 5.688540 5.922406 33 H 3.252650 3.763323 6.105228 4.577671 3.887588 34 H 2.649063 4.456844 5.153438 5.924509 4.131686 35 H 6.297634 4.863582 5.741085 4.854747 6.446500 36 H 5.964917 5.804039 4.338234 6.371785 6.410815 37 H 6.875217 4.702629 5.954684 5.379264 7.495093 38 H 3.676755 5.577999 5.087419 5.513403 3.139377 39 H 4.575439 7.201775 3.376996 7.304220 4.136879 40 H 4.611766 8.511837 2.163332 9.949847 5.906655 41 H 5.541811 9.383765 2.145451 9.744811 5.234351 42 H 1.080808 6.889372 4.799786 8.197960 3.146937 43 H 7.558629 1.081069 9.793959 2.946647 8.433476 44 H 3.131877 8.475287 5.779019 8.553489 1.081059 45 H 9.109954 2.745807 11.316194 2.163446 9.561138 46 H 7.254061 4.022266 8.733378 2.146481 6.938845 47 H 10.842983 5.084528 13.140596 3.409980 10.914716 48 H 9.361507 5.891436 11.013600 3.410165 8.730222 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812780 6.127527 8.077197 7.505798 8.383891 33 H 5.690316 4.832200 6.773169 6.067618 6.938397 34 H 6.973444 6.357895 8.186581 7.667419 8.495851 35 H 6.174800 4.652539 7.111892 5.832407 6.968711 36 H 7.656768 6.333040 8.709102 7.565825 8.673105 37 H 6.516037 5.584922 7.613692 6.829633 7.754282 38 H 6.856322 5.120983 7.694557 6.191355 7.408909 39 H 8.699058 6.870086 9.567970 7.933640 9.231419 40 H 11.135135 10.169970 12.358015 11.492374 12.525597 41 H 11.131712 9.360055 12.045603 10.422531 11.726639 42 H 9.235065 8.464909 10.355027 9.672265 10.556923 43 H 2.934249 4.309065 4.265955 5.311101 5.296442 44 H 9.730957 8.148913 10.445539 8.983913 10.106341 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250144 3.316145 0.000000 34 H 9.856620 2.587000 1.779317 0.000000 35 H 8.208813 3.061827 4.260696 4.715315 0.000000 36 H 9.947947 2.505960 4.735146 4.531407 1.776323 37 H 9.061604 2.488038 4.899694 4.856965 1.774671 38 H 8.570443 4.032744 2.550152 3.470676 3.470065 39 H 10.370782 4.283731 4.506146 4.628508 3.475040 40 H 13.874473 4.519463 6.127197 4.670323 6.485315 41 H 12.857263 5.782258 6.574380 6.174248 5.530606 42 H 11.835429 4.719744 3.649635 2.548351 6.702733 43 H 6.631408 5.175814 4.582208 5.222795 5.926082 44 H 11.089794 6.855888 4.776306 5.183149 7.044044 45 H 4.584500 6.847602 5.920714 7.007366 6.632524 46 H 4.601719 5.549498 4.321298 5.839609 3.811125 47 H 2.670963 8.961078 7.676639 9.038018 8.127304 48 H 2.672963 8.032905 6.545590 8.189656 6.060267 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088299 4.639655 2.414608 0.000000 40 H 5.007024 6.211944 6.009323 4.953640 0.000000 41 H 4.482189 6.253615 4.750751 2.505188 4.301126 42 H 6.199944 7.012997 4.499764 5.237892 4.202583 43 H 6.851014 5.680484 6.555425 8.257254 9.353653 44 H 7.085197 8.241496 3.659495 4.497563 6.696781 45 H 7.966016 6.713515 7.401189 9.220216 11.194673 46 H 5.503678 4.984925 4.189133 5.838893 9.392133 47 H 9.694877 8.521751 8.734321 10.631879 13.275110 48 H 7.813005 7.251688 6.267119 7.895848 11.816506 41 42 43 44 45 41 H 0.000000 42 H 6.004478 0.000000 43 H 10.426352 7.552416 0.000000 44 H 5.442952 4.163520 9.270922 0.000000 45 H 11.588509 9.305984 2.292161 10.230900 0.000000 46 H 8.328691 7.862785 4.770699 7.345273 4.296478 47 H 13.103763 11.198920 4.726708 11.402259 2.462742 48 H 10.348069 10.056310 6.330307 8.923072 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991307728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4447823905 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1651 1499. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 386. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 809 242. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000280 -0.000000769 -0.000000515 2 9 0.000000196 -0.000000210 0.000000292 3 9 -0.000000265 0.000000895 0.000000785 4 8 -0.000000142 0.000000350 0.000000202 5 7 0.000000182 -0.000000038 0.000000931 6 7 -0.000000119 -0.000000215 -0.000000524 7 7 0.000000224 0.000000242 0.000000914 8 7 0.000000388 0.000000012 0.000001546 9 7 -0.000000219 -0.000000233 -0.000000938 10 6 -0.000000043 0.000000114 0.000000155 11 6 -0.000000079 -0.000000022 -0.000000298 12 6 0.000000213 -0.000000223 0.000000404 13 6 -0.000000088 0.000000346 0.000000316 14 6 -0.000000302 0.000000294 -0.000000549 15 6 0.000000121 -0.000000258 -0.000000466 16 6 0.000000029 0.000000165 0.000000353 17 6 -0.000000256 0.000000710 0.000000466 18 6 0.000000016 -0.000000516 -0.000000654 19 6 -0.000000039 0.000000335 0.000000534 20 6 -0.000000314 0.000000907 0.000000604 21 6 0.000000352 -0.000000077 0.000001110 22 6 0.000000254 -0.000000840 -0.000000559 23 6 -0.000000208 0.000000714 0.000000629 24 6 0.000000128 -0.000000443 -0.000000644 25 6 0.000000213 0.000000326 0.000001338 26 6 0.000000187 -0.000000713 -0.000000868 27 6 -0.000000161 -0.000000098 -0.000000636 28 6 0.000000049 -0.000000649 -0.000000981 29 6 -0.000000081 -0.000000035 -0.000000655 30 6 -0.000000039 -0.000000319 -0.000000826 31 6 -0.000000082 -0.000000239 -0.000000929 32 1 0.000000006 -0.000000178 -0.000000285 33 1 0.000000288 -0.000000284 0.000000335 34 1 0.000000327 -0.000000405 0.000000368 35 1 -0.000000398 0.000000427 -0.000000519 36 1 -0.000000382 0.000000480 -0.000000426 37 1 -0.000000341 0.000000179 -0.000000849 38 1 -0.000000086 0.000000417 0.000000472 39 1 -0.000000354 0.000000854 0.000000414 40 1 0.000000056 0.000000189 0.000000559 41 1 -0.000000462 0.000001200 0.000000685 42 1 0.000000509 -0.000000301 0.000001034 43 1 0.000000386 -0.000001095 -0.000000758 44 1 0.000000171 0.000000519 0.000001561 45 1 0.000000243 -0.000000980 -0.000001015 46 1 -0.000000217 0.000000113 -0.000000438 47 1 0.000000157 -0.000000879 -0.000001112 48 1 -0.000000296 0.000000229 -0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001561 RMS 0.000000540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000020 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 91 DE= -7.41D-11 DEPred=-5.12D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00135 0.00324 0.00367 0.00487 0.00542 Eigenvalues --- 0.00826 0.01010 0.01320 0.01398 0.01512 Eigenvalues --- 0.01815 0.01863 0.01896 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02240 0.02244 0.02254 0.02265 0.02345 Eigenvalues --- 0.02477 0.02502 0.02539 0.02826 0.03988 Eigenvalues --- 0.04743 0.04945 0.05082 0.05513 0.05650 Eigenvalues --- 0.05700 0.05703 0.05909 0.06574 0.06610 Eigenvalues --- 0.07513 0.07970 0.08326 0.09225 0.12429 Eigenvalues --- 0.14638 0.14965 0.15890 0.15941 0.15999 Eigenvalues --- 0.16000 0.16002 0.16007 0.16008 0.16011 Eigenvalues --- 0.16021 0.16086 0.16210 0.16562 0.16902 Eigenvalues --- 0.17422 0.19494 0.20374 0.21855 0.22282 Eigenvalues --- 0.22658 0.22847 0.23431 0.23863 0.24085 Eigenvalues --- 0.24559 0.24679 0.24810 0.24997 0.25042 Eigenvalues --- 0.25160 0.25501 0.25870 0.26250 0.27419 Eigenvalues --- 0.27905 0.28926 0.29593 0.31593 0.31941 Eigenvalues --- 0.32867 0.33169 0.34234 0.34435 0.34471 Eigenvalues --- 0.34513 0.34644 0.34737 0.34920 0.35324 Eigenvalues --- 0.35351 0.35384 0.35438 0.35476 0.35529 Eigenvalues --- 0.35570 0.35902 0.36012 0.36064 0.36246 Eigenvalues --- 0.37056 0.41030 0.41709 0.42410 0.42721 Eigenvalues --- 0.42891 0.44727 0.45301 0.45399 0.46054 Eigenvalues --- 0.46481 0.46719 0.47052 0.47444 0.47622 Eigenvalues --- 0.48257 0.49545 0.49695 0.50237 0.52238 Eigenvalues --- 0.52801 0.53836 0.55080 0.56265 0.60607 Eigenvalues --- 0.64508 0.65627 1.26538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-4.78861009D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.85204 0.14796 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 -0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 -0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 -0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 -0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 -0.00000 0.00000 0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 -0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 -0.00000 0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 -0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 -0.00000 0.00000 0.00000 2.05783 R24 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 -0.00000 0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 -0.00000 0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 -0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 -0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 -0.00000 0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 -0.00000 0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 -0.00000 0.00000 2.04291 R43 2.61882 -0.00000 -0.00000 0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 -0.00000 0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 -0.00000 0.00000 -0.00000 2.64938 R50 2.05109 0.00000 -0.00000 0.00000 0.00000 2.05109 R51 2.70102 -0.00000 -0.00000 0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 -0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 -0.00000 0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 -0.00000 0.00000 1.95712 A7 1.78977 -0.00000 -0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 -0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 -0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 -0.00000 0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 -0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 -0.00000 0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 -0.00000 0.00000 0.00000 1.91059 A20 1.88478 0.00000 -0.00000 0.00000 0.00000 1.88478 A21 1.91841 0.00000 0.00000 -0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 -0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 -0.00000 0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 -0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 -0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 -0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 -0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 -0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 0.00000 2.04551 A41 2.15579 0.00000 -0.00000 0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 -0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 -0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 -0.00000 0.00000 -0.00000 2.00156 A46 2.07270 0.00000 -0.00000 0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 0.00000 -0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 -0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 -0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 -0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 -0.00000 -0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 0.00000 1.92203 A58 2.11033 0.00000 -0.00000 0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 -0.00000 0.00000 2.25076 A60 2.06930 0.00000 -0.00000 0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 -0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 -0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 -0.00000 0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 -0.00000 0.00000 0.00000 2.00544 A67 2.12206 0.00000 -0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 0.00000 2.09853 A71 2.07661 0.00000 -0.00000 0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 0.00000 2.10711 A73 2.07157 0.00000 -0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 0.00000 2.09081 A79 2.10281 -0.00000 -0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 -0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 -0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 -0.00000 0.00000 3.12487 D5 -2.84285 0.00000 -0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 -0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 -0.00000 -0.00000 -0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 -0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 -0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 0.00000 3.12965 D13 1.93617 -0.00000 -0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 0.00000 -0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 -0.00000 0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 0.00000 0.15702 D20 -0.00412 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 -0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12615 0.00000 -0.00000 0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 -0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 -0.00000 0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 -0.00000 0.00000 0.01894 D27 -3.12899 -0.00000 -0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 -0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 -0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 -0.00000 -0.00000 -0.00000 1.23792 D32 -2.99483 -0.00000 -0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 -0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83183 0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 -0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 -0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 -0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 -0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 0.00000 -0.00000 0.00000 0.00000 -3.04498 D49 0.08918 -0.00000 -0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 -0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 -0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04855 D58 3.13723 0.00000 0.00000 -0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 -0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 0.00000 -1.02879 D63 1.88657 -0.00000 -0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 -0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 -0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 -0.00000 -0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 -0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 -0.00000 0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 -0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 -0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 0.00000 0.01663 D75 0.00258 0.00000 -0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 -0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 -0.00000 0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 -0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 -0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 -0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 -0.00000 -0.00000 -0.00000 -3.12476 D87 3.12872 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D89 -2.95824 -0.00000 -0.00001 0.00000 -0.00001 -2.95824 D90 0.18621 -0.00000 -0.00001 0.00000 -0.00001 0.18620 D91 0.20052 -0.00000 -0.00001 0.00000 -0.00001 0.20051 D92 -2.93822 -0.00000 -0.00001 0.00000 -0.00001 -2.93823 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 -0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 -0.00000 0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00000 0.00000 -0.00000 0.02615 D103 0.00902 0.00000 -0.00000 0.00000 -0.00000 0.00902 D104 -3.11829 -0.00000 -0.00000 0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00753 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 -0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 0.00000 -0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 -0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 -0.00000 -3.13817 D115 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 -0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.744216D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666340 2.622481 2 9 0 -3.555399 -0.966416 1.769292 3 9 0 -6.962336 -0.892107 -1.447339 4 8 0 -0.771058 0.250112 -1.225932 5 7 0 -2.107293 1.983594 0.748234 6 7 0 1.548478 -1.080828 0.259654 7 7 0 -1.831406 2.689224 -0.369655 8 7 0 -3.692642 3.487773 0.625292 9 7 0 8.589023 0.983211 -1.724639 10 6 0 -1.492580 -0.226751 -0.115882 11 6 0 -0.878225 -1.597555 0.293008 12 6 0 -1.353535 0.788750 1.046299 13 6 0 -2.971504 -0.419541 -0.464818 14 6 0 -0.803504 -2.546896 -0.904054 15 6 0 0.481441 -1.427268 0.908636 16 6 0 -3.932299 -0.775424 0.481622 17 6 0 -3.422677 -0.232972 -1.772411 18 6 0 2.645160 -0.978008 1.082925 19 6 0 -5.275447 -0.939935 0.183821 20 6 0 -4.760319 -0.388424 -2.123523 21 6 0 -3.225112 2.461876 1.316289 22 6 0 2.398284 -1.257580 2.404486 23 6 0 -5.667544 -0.739279 -1.133409 24 6 0 3.930256 -0.573914 0.500097 25 6 0 -2.810321 3.580033 -0.396348 26 6 0 5.129163 -0.655828 1.223960 27 6 0 3.962957 -0.088769 -0.816029 28 6 0 6.328587 -0.255196 0.657064 29 6 0 5.157644 0.313087 -1.393439 30 6 0 6.348409 0.233651 -0.657675 31 6 0 7.583539 0.646721 -1.246553 32 1 0 -1.543335 -2.020639 1.053516 33 1 0 -0.298608 1.051321 1.156151 34 1 0 -1.723742 0.385124 1.987500 35 1 0 -0.125566 -2.143511 -1.657501 36 1 0 -1.792199 -2.676833 -1.352168 37 1 0 -0.433339 -3.525584 -0.587637 38 1 0 -0.968635 1.203512 -1.299694 39 1 0 -2.689895 0.035181 -2.525501 40 1 0 -5.988764 -1.212174 0.953022 41 1 0 -5.102122 -0.241714 -3.142312 42 1 0 -3.647411 2.040613 2.217592 43 1 0 3.080203 -1.234541 3.243036 44 1 0 -2.879199 4.322348 -1.179235 45 1 0 5.130924 -1.048343 2.236131 46 1 0 3.033774 -0.031094 -1.373147 47 1 0 7.253806 -0.322585 1.220382 48 1 0 5.177858 0.690737 -2.410809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559708 4.266599 6.299652 0.000000 5 N 4.998812 3.441240 6.054886 2.947510 0.000000 6 N 2.562493 5.323688 8.682361 3.059185 4.795211 7 N 5.880281 4.572850 6.349314 2.794068 1.350446 8 N 7.090409 4.600802 5.845515 4.737630 2.188836 9 N 9.348665 12.786539 15.666476 9.401982 11.023930 10 C 3.819911 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595653 2.907152 6.364131 2.406750 1.443829 13 C 4.992136 2.373026 4.137077 2.422745 2.827262 14 C 3.952129 4.149412 6.400367 2.815655 4.995524 15 C 1.750866 4.153215 7.826036 2.989773 4.285003 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226159 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238443 9.935472 4.302284 5.609716 19 C 6.538955 2.339440 2.347033 4.867559 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876629 3.473829 5.731813 4.168592 1.341998 22 C 1.713969 5.994547 10.128738 5.049535 5.792115 23 C 7.491777 3.597001 1.341043 4.996301 4.861070 24 C 3.977937 7.602628 11.069883 5.075485 6.561586 25 C 7.021408 5.090711 6.192242 3.991888 2.086369 26 C 4.708572 8.707208 12.385314 6.452543 7.717457 27 C 4.964610 7.998739 10.972964 4.763797 6.602237 28 C 6.082430 9.971764 13.471555 7.362470 8.728376 29 C 6.284088 9.357196 12.179873 5.931402 7.756072 30 C 6.762602 10.267218 13.381586 7.142129 8.748587 31 C 8.187967 11.652188 14.628424 8.364031 9.983918 32 H 2.799623 2.381622 6.073996 3.308868 4.055259 33 H 3.260586 3.879935 7.413525 2.557238 2.075300 34 H 3.274407 2.286754 6.393146 3.354398 2.058640 35 H 4.394229 4.989210 6.953532 2.516415 5.171827 36 H 4.824115 3.972142 5.470341 3.102527 5.121577 37 H 3.893258 4.674581 7.092397 3.844133 5.910813 38 H 5.154291 4.562742 6.351210 0.976446 2.469632 39 H 6.420027 4.494167 4.502894 2.327446 3.853969 40 H 6.955487 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390486 42 H 5.764201 3.041655 5.746416 4.830854 2.129372 43 H 2.451573 6.802575 11.089160 6.083427 6.594735 44 H 7.967107 6.092790 6.628305 4.585798 3.127419 45 H 4.443003 8.699245 12.642757 6.964572 7.987381 46 H 4.885013 7.359820 10.033398 3.818049 5.915217 47 H 6.789380 10.842267 14.475490 8.408977 9.652541 48 H 7.107216 9.822890 12.280797 6.081750 8.045151 6 7 8 9 10 6 N 0.000000 7 N 5.102248 0.000000 8 N 6.962409 2.256502 0.000000 9 N 7.600457 10.645741 12.752816 0.000000 10 C 3.180959 2.946543 4.380332 10.280604 0.000000 11 C 2.481331 4.441188 5.821677 10.017985 1.556832 12 C 3.540595 2.417661 3.596303 10.323293 1.549594 13 C 4.625191 3.312598 4.120132 11.713268 1.531712 14 C 3.005892 5.362753 6.863181 10.067501 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493765 4.140316 4.272345 12.835259 2.571047 17 C 5.436959 3.610969 4.434615 12.073206 2.543502 18 C 1.375158 5.966425 7.766619 6.859905 4.372918 19 C 6.825800 5.033741 4.722792 14.126720 3.861158 20 C 6.779371 4.596358 4.870403 13.425551 3.838605 21 C 6.037746 2.199207 1.322319 12.288509 3.504496 22 C 2.313810 6.415871 7.923591 7.771491 4.749071 23 C 7.357190 5.201337 4.986104 14.372411 4.327629 24 C 2.446966 6.678419 8.638377 5.392421 5.468738 25 C 6.415067 1.323830 1.353053 11.766600 4.038157 26 C 3.732535 7.885334 9.764839 4.832320 6.769546 27 C 2.823293 6.441361 8.571888 4.834790 5.502011 28 C 4.867139 8.735516 10.697470 3.509377 7.859319 29 C 4.207350 7.452582 9.616729 3.511854 6.793309 30 C 5.060503 8.545301 10.632875 2.592412 7.873158 31 C 6.455621 9.673776 11.778270 1.163095 9.187889 32 H 3.327577 4.928612 5.928364 10.927303 2.141985 33 H 2.959981 2.712984 4.211601 9.343103 2.162661 34 H 3.980187 3.297977 3.919007 10.976830 2.202735 35 H 2.758116 5.284294 7.046030 9.258777 2.814123 36 H 4.037985 5.455405 6.747178 11.013828 2.760630 37 H 3.259192 6.373848 7.828246 10.150123 3.496690 38 H 3.739737 1.953635 4.042727 9.569636 1.929140 39 H 5.192914 3.525425 4.780522 11.346987 2.703412 40 H 7.570206 5.852692 5.241096 14.983372 4.725388 41 H 7.517177 5.193804 5.485485 13.818743 4.710446 42 H 6.369786 3.226828 2.152147 12.899209 3.902478 43 H 3.357138 7.250612 8.661655 7.742307 5.762665 44 H 7.132253 2.102471 2.148145 11.956898 4.873165 45 H 4.091630 8.320671 10.051193 5.636786 7.076565 46 H 2.444194 5.663665 7.849896 5.658016 4.701795 47 H 5.835127 9.702592 11.605934 3.487270 8.848392 48 H 4.841716 7.569018 9.784023 3.491764 7.113593 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853254 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371767 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729934 4.799967 2.439699 4.669315 6.144042 21 C 4.799370 2.524884 3.396943 5.990151 5.387964 22 C 3.912727 4.484226 6.145716 4.781236 2.437343 23 C 5.070392 5.069188 2.796047 5.194128 6.515620 24 C 4.920591 5.483944 6.970594 5.317215 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132841 26 C 6.151603 6.644076 8.278200 6.580358 4.721849 27 C 5.190707 5.701175 6.951224 5.363701 4.109380 28 C 7.339796 7.762495 9.368955 7.652169 5.968764 29 C 6.551822 6.969507 8.214750 6.629803 5.495021 30 C 7.515408 7.907693 9.344765 7.677370 6.295498 31 C 8.888671 9.227602 10.637526 8.981035 7.706235 32 H 1.095328 2.815803 2.628406 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176905 2.610200 34 H 2.741754 1.088957 2.866751 4.219557 3.051482 35 H 2.160799 4.173320 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728330 39 H 3.727193 3.887348 2.128965 3.585343 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473932 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701963 6.235200 5.548602 43 H 4.950110 5.345783 7.143917 5.831278 3.498589 44 H 6.420020 4.446006 4.796293 7.181278 6.979341 45 H 6.339340 6.843890 8.563869 6.879234 4.850105 46 H 4.531402 5.076844 6.085993 4.612376 3.697329 47 H 8.283447 8.680536 10.363699 8.624444 6.868947 48 H 7.015913 7.390555 8.451727 6.966295 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417147 4.103815 6.807889 4.130215 4.723703 22 C 6.633713 7.237393 1.373183 7.994898 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865158 7.703645 1.467805 9.218404 9.079862 25 C 4.582540 4.099700 7.261285 5.181077 4.747028 26 C 9.092604 9.071438 2.508776 10.460330 10.444089 27 C 8.030595 7.448694 2.476563 9.331254 8.825808 28 C 10.275563 10.049377 3.777757 11.633848 11.432990 29 C 9.344933 8.606027 3.756578 10.625780 9.969510 30 C 10.392747 9.845532 4.267536 11.713217 11.222279 31 C 11.731309 11.053830 5.696823 13.035220 12.418190 32 H 2.754046 3.835823 4.316415 3.981576 4.806942 33 H 4.122584 4.470535 3.576214 5.447885 5.721538 34 H 2.914149 4.171972 4.665157 4.198053 5.169110 35 H 4.575885 3.812388 4.067586 5.600030 4.977795 36 H 3.399731 2.967747 5.339086 4.184387 3.826428 37 H 4.577053 4.602295 4.331059 5.543170 5.560888 38 H 3.984040 2.882580 4.847208 5.034264 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638076 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320364 4.597805 7.070784 3.958584 5.097457 43 H 7.550588 8.273166 2.218366 8.902947 9.538850 44 H 5.463950 4.625815 7.983088 5.940669 5.159619 45 H 9.235518 9.481420 2.741141 10.607369 10.829532 46 H 7.247094 6.471933 2.660819 8.502546 7.838280 47 H 11.219616 11.088378 4.657048 12.587206 12.470976 48 H 9.670095 8.673522 4.626602 10.893244 10.000724 21 22 23 24 25 21 C 0.000000 22 C 6.829429 0.000000 23 C 4.713161 8.822863 0.000000 24 C 7.815464 2.537919 9.737220 0.000000 25 C 2.086972 7.640466 5.231007 7.968329 0.000000 26 C 8.917539 3.035366 11.051381 1.402877 9.143485 27 C 7.919653 3.766436 9.657662 1.403077 7.714501 28 C 9.954407 4.416508 12.138669 2.424502 9.966859 29 C 9.068104 4.950282 10.879328 2.424609 8.669232 30 C 10.025658 5.215754 12.064661 2.800012 9.754430 31 C 11.255660 6.621429 13.323850 4.229328 10.833258 32 H 4.794826 4.236005 4.840828 5.688540 5.922405 33 H 3.252650 3.763321 6.105228 4.577672 3.887588 34 H 2.649063 4.456843 5.153439 5.924509 4.131686 35 H 6.297634 4.863582 5.741085 4.854746 6.446501 36 H 5.964917 5.804039 4.338234 6.371785 6.410815 37 H 6.875216 4.702630 5.954684 5.379264 7.495093 38 H 3.676756 5.577998 5.087419 5.513404 3.139378 39 H 4.575440 7.201774 3.376996 7.304220 4.136880 40 H 4.611765 8.511838 2.163332 9.949848 5.906653 41 H 5.541812 9.383764 2.145451 9.744811 5.234350 42 H 1.080808 6.889371 4.799786 8.197961 3.146937 43 H 7.558627 1.081069 9.793959 2.946647 8.433475 44 H 3.131877 8.475287 5.779017 8.553492 1.081059 45 H 9.109944 2.745806 11.316193 2.163446 9.561128 46 H 7.254076 4.022267 8.733380 2.146481 6.938863 47 H 10.842977 5.084527 13.140596 3.409980 10.914710 48 H 9.361522 5.891438 11.013602 3.410166 8.730239 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812781 6.127526 8.077198 7.505797 8.383891 33 H 5.690312 4.832208 6.773166 6.067625 6.938399 34 H 6.973441 6.357900 8.186578 7.667425 8.495853 35 H 6.174803 4.652533 7.111894 5.832402 6.968709 36 H 7.656771 6.333036 8.709104 7.565820 8.673104 37 H 6.516042 5.584915 7.613695 6.829626 7.754280 38 H 6.856319 5.120988 7.694555 6.191360 7.408911 39 H 8.699057 6.870087 9.567969 7.933641 9.231419 40 H 11.135135 10.169972 12.358015 11.492376 12.525598 41 H 11.131711 9.360055 12.045602 10.422531 11.726639 42 H 9.235061 8.464917 10.355024 9.672273 10.556926 43 H 2.934248 4.309067 4.265955 5.311103 5.296443 44 H 9.730953 8.148925 10.445536 8.983925 10.106346 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410283 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250147 3.316145 0.000000 34 H 9.856622 2.587000 1.779317 0.000000 35 H 8.208811 3.061827 4.260697 4.715315 0.000000 36 H 9.947946 2.505960 4.735146 4.531407 1.776323 37 H 9.061602 2.488038 4.899694 4.856964 1.774671 38 H 8.570445 4.032744 2.550152 3.470676 3.470065 39 H 10.370782 4.283731 4.506146 4.628508 3.475040 40 H 13.874474 4.519464 6.127198 4.670323 6.485315 41 H 12.857263 5.782258 6.574379 6.174249 5.530606 42 H 11.835432 4.719743 3.649635 2.548350 6.702733 43 H 6.631409 5.175814 4.582206 5.222793 5.926082 44 H 11.089800 6.855888 4.776306 5.183149 7.044045 45 H 4.584500 6.847604 5.920706 7.007360 6.632530 46 H 4.601719 5.549497 4.321312 5.839619 3.811114 47 H 2.670963 8.961079 7.676633 9.038014 8.127307 48 H 2.672963 8.032904 6.545601 8.189664 6.060259 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812267 0.000000 39 H 3.088299 4.639655 2.414608 0.000000 40 H 5.007024 6.211944 6.009323 4.953640 0.000000 41 H 4.482189 6.253615 4.750750 2.505188 4.301126 42 H 6.199943 7.012996 4.499764 5.237893 4.202582 43 H 6.851014 5.680485 6.555424 8.257253 9.353653 44 H 7.085197 8.241496 3.659496 4.497563 6.696779 45 H 7.966021 6.713524 7.401184 9.220215 11.194672 46 H 5.503670 4.984913 4.189144 5.838895 9.392135 47 H 9.694880 8.521756 8.734317 10.631877 13.275109 48 H 7.812998 7.251678 6.267127 7.895849 11.816508 41 42 43 44 45 41 H 0.000000 42 H 6.004479 0.000000 43 H 10.426351 7.552414 0.000000 44 H 5.442951 4.163520 9.270921 0.000000 45 H 11.588508 9.305974 2.292158 10.230891 0.000000 46 H 8.328691 7.862799 4.770701 7.345292 4.296478 47 H 13.103763 11.198914 4.726707 11.402253 2.462742 48 H 10.348069 10.056323 6.330309 8.923090 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631487 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991064542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4447580717 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3483 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2269. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3171 2920. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000244 -0.000000757 -0.000000541 2 9 0.000000194 -0.000000209 0.000000273 3 9 -0.000000263 0.000000894 0.000000781 4 8 -0.000000147 0.000000377 0.000000172 5 7 0.000000349 -0.000000091 0.000000816 6 7 0.000000027 -0.000000194 -0.000000460 7 7 0.000000121 0.000000228 0.000001011 8 7 0.000000349 0.000000155 0.000001401 9 7 -0.000000133 -0.000000196 -0.000000979 10 6 -0.000000018 0.000000146 0.000000203 11 6 -0.000000040 -0.000000038 -0.000000274 12 6 0.000000223 -0.000000184 0.000000414 13 6 -0.000000068 0.000000332 0.000000352 14 6 -0.000000319 0.000000289 -0.000000528 15 6 -0.000000028 -0.000000301 -0.000000405 16 6 0.000000004 0.000000149 0.000000400 17 6 -0.000000279 0.000000717 0.000000406 18 6 0.000000174 -0.000000489 -0.000000608 19 6 -0.000000050 0.000000341 0.000000505 20 6 -0.000000345 0.000000903 0.000000599 21 6 0.000000397 -0.000000112 0.000001115 22 6 0.000000262 -0.000000810 -0.000000740 23 6 -0.000000188 0.000000714 0.000000653 24 6 -0.000000020 -0.000000436 -0.000000747 25 6 0.000000230 0.000000292 0.000001384 26 6 0.000000063 -0.000000739 -0.000000910 27 6 -0.000000099 -0.000000108 -0.000000514 28 6 0.000000100 -0.000000704 -0.000000881 29 6 -0.000000298 -0.000000039 -0.000000665 30 6 -0.000000114 -0.000000324 -0.000000843 31 6 -0.000000029 -0.000000232 -0.000000946 32 1 0.000000009 -0.000000175 -0.000000296 33 1 0.000000239 -0.000000293 0.000000330 34 1 0.000000325 -0.000000407 0.000000368 35 1 -0.000000383 0.000000436 -0.000000540 36 1 -0.000000389 0.000000477 -0.000000432 37 1 -0.000000338 0.000000173 -0.000000854 38 1 -0.000000080 0.000000400 0.000000473 39 1 -0.000000342 0.000000855 0.000000410 40 1 0.000000065 0.000000190 0.000000562 41 1 -0.000000455 0.000001199 0.000000688 42 1 0.000000467 -0.000000334 0.000001112 43 1 0.000000387 -0.000001095 -0.000000757 44 1 0.000000163 0.000000511 0.000001576 45 1 0.000000269 -0.000001002 -0.000000995 46 1 -0.000000159 0.000000132 -0.000000425 47 1 0.000000194 -0.000000891 -0.000001108 48 1 -0.000000272 0.000000247 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001576 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000023 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 92 DE= 2.27D-11 DEPred=-1.74D-12 R=-1.30D+01 Trust test=-1.30D+01 RLast= 2.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00156 0.00313 0.00366 0.00470 0.00542 Eigenvalues --- 0.00821 0.01009 0.01300 0.01397 0.01512 Eigenvalues --- 0.01815 0.01862 0.01896 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02173 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02240 0.02244 0.02254 0.02265 0.02345 Eigenvalues --- 0.02476 0.02500 0.02537 0.02826 0.03987 Eigenvalues --- 0.04743 0.04945 0.05087 0.05516 0.05650 Eigenvalues --- 0.05700 0.05702 0.05908 0.06568 0.06603 Eigenvalues --- 0.07518 0.07966 0.08323 0.09222 0.12429 Eigenvalues --- 0.14641 0.14974 0.15884 0.15934 0.16000 Eigenvalues --- 0.16000 0.16002 0.16007 0.16009 0.16010 Eigenvalues --- 0.16027 0.16087 0.16203 0.16556 0.16902 Eigenvalues --- 0.17424 0.19503 0.20383 0.21846 0.22265 Eigenvalues --- 0.22657 0.22819 0.23420 0.23867 0.24081 Eigenvalues --- 0.24567 0.24686 0.24814 0.24997 0.25035 Eigenvalues --- 0.25159 0.25501 0.25871 0.26249 0.27402 Eigenvalues --- 0.27901 0.28914 0.29592 0.31582 0.31929 Eigenvalues --- 0.32889 0.33162 0.34232 0.34436 0.34471 Eigenvalues --- 0.34516 0.34645 0.34737 0.34922 0.35326 Eigenvalues --- 0.35351 0.35388 0.35438 0.35476 0.35530 Eigenvalues --- 0.35571 0.35899 0.36012 0.36068 0.36243 Eigenvalues --- 0.37052 0.41042 0.41720 0.42412 0.42712 Eigenvalues --- 0.42883 0.44707 0.45327 0.45400 0.46047 Eigenvalues --- 0.46486 0.46721 0.47062 0.47445 0.47625 Eigenvalues --- 0.48251 0.49547 0.49692 0.50213 0.52264 Eigenvalues --- 0.52802 0.53830 0.55068 0.56267 0.60618 Eigenvalues --- 0.64523 0.65602 1.26582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-8.06293178D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55643257D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 -0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99483 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 0.00000 0.00000 -0.83183 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04498 -0.00000 0.00000 0.00000 0.00000 -3.04498 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00000 1.88657 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92454 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01168 -0.00000 0.00000 0.00000 0.00000 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12872 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95824 0.00000 0.00000 0.00004 0.00004 -2.95821 D90 0.18620 0.00000 0.00000 0.00004 0.00004 0.18624 D91 0.20051 0.00000 0.00000 0.00004 0.00004 0.20055 D92 -2.93823 0.00000 0.00000 0.00004 0.00004 -2.93819 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.471745D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666337 2.622486 2 9 0 -3.555398 -0.966408 1.769296 3 9 0 -6.962337 -0.892112 -1.447332 4 8 0 -0.771059 0.250105 -1.225935 5 7 0 -2.107290 1.983596 0.748224 6 7 0 1.548477 -1.080828 0.259656 7 7 0 -1.831401 2.689222 -0.369668 8 7 0 -3.692640 3.487775 0.625272 9 7 0 8.589020 0.983224 -1.724633 10 6 0 -1.492579 -0.226753 -0.115882 11 6 0 -0.878225 -1.597555 0.293013 12 6 0 -1.353534 0.788754 1.046294 13 6 0 -2.971504 -0.419544 -0.464816 14 6 0 -0.803505 -2.546901 -0.904045 15 6 0 0.481441 -1.427267 0.908641 16 6 0 -3.932299 -0.775422 0.481626 17 6 0 -3.422677 -0.232980 -1.772409 18 6 0 2.645160 -0.978009 1.082927 19 6 0 -5.275447 -0.939933 0.183827 20 6 0 -4.760321 -0.388433 -2.123521 21 6 0 -3.225110 2.461881 1.316274 22 6 0 2.398285 -1.257578 2.404488 23 6 0 -5.667544 -0.739283 -1.133404 24 6 0 3.930255 -0.573914 0.500098 25 6 0 -2.810316 3.580031 -0.396367 26 6 0 5.129168 -0.655870 1.223946 27 6 0 3.962949 -0.088726 -0.816013 28 6 0 6.328592 -0.255234 0.657051 29 6 0 5.157635 0.313133 -1.393421 30 6 0 6.348407 0.233657 -0.657671 31 6 0 7.583536 0.646731 -1.246548 32 1 0 -1.543336 -2.020636 1.053523 33 1 0 -0.298606 1.051324 1.156144 34 1 0 -1.723740 0.385132 1.987497 35 1 0 -0.125568 -2.143519 -1.657495 36 1 0 -1.792201 -2.676840 -1.352158 37 1 0 -0.433340 -3.525588 -0.587625 38 1 0 -0.968634 1.203505 -1.299701 39 1 0 -2.689896 0.035169 -2.525501 40 1 0 -5.988764 -1.212168 0.953029 41 1 0 -5.102124 -0.241728 -3.142309 42 1 0 -3.647410 2.040622 2.217578 43 1 0 3.080205 -1.234535 3.243037 44 1 0 -2.879194 4.322342 -1.179257 45 1 0 5.130934 -1.048421 2.236102 46 1 0 3.033761 -0.031022 -1.373120 47 1 0 7.253816 -0.322655 1.220357 48 1 0 5.177844 0.690816 -2.410779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559710 4.266599 6.299651 0.000000 5 N 4.998816 3.441240 6.054887 2.947509 0.000000 6 N 2.562494 5.323687 8.682361 3.059185 4.795209 7 N 5.880284 4.572851 6.349316 2.794067 1.350446 8 N 7.090414 4.600801 5.845513 4.737627 2.188837 9 N 9.348664 12.786536 15.666477 9.401980 11.023919 10 C 3.819913 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595657 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149413 6.400367 2.815655 4.995524 15 C 1.750866 4.153215 7.826036 2.989774 4.285003 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935471 4.302285 5.609716 19 C 6.538955 2.339440 2.347033 4.867559 4.347734 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876634 3.473829 5.731811 4.168591 1.341998 22 C 1.713969 5.994547 10.128738 5.049537 5.792117 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602626 11.069883 5.075485 6.561583 25 C 7.021411 5.090712 6.192243 3.991887 2.086369 26 C 4.708572 8.707212 12.385315 6.452549 7.717474 27 C 4.964608 7.998731 10.972961 4.763788 6.602209 28 C 6.082429 9.971766 13.471557 7.362475 8.728389 29 C 6.284086 9.357188 12.179871 5.931394 7.756044 30 C 6.762600 10.267215 13.381586 7.142128 8.748579 31 C 8.187966 11.652184 14.628424 8.364030 9.983909 32 H 2.799623 2.381622 6.073995 3.308868 4.055260 33 H 3.260590 3.879935 7.413525 2.557238 2.075299 34 H 3.274411 2.286754 6.393146 3.354398 2.058640 35 H 4.394228 4.989211 6.953532 2.516414 5.171826 36 H 4.824114 3.972143 5.470341 3.102527 5.121577 37 H 3.893256 4.674583 7.092397 3.844132 5.910813 38 H 5.154293 4.562742 6.351211 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390487 42 H 5.764206 3.041653 5.746411 4.830853 2.129372 43 H 2.451574 6.802576 11.089160 6.083428 6.594737 44 H 7.967110 6.092791 6.628308 4.585796 3.127419 45 H 4.443003 8.699253 12.642758 6.964581 7.987415 46 H 4.885011 7.359807 10.033393 3.818030 5.915166 47 H 6.789381 10.842273 14.475492 8.408985 9.652565 48 H 7.107214 9.822879 12.280794 6.081737 8.045107 6 7 8 9 10 6 N 0.000000 7 N 5.102245 0.000000 8 N 6.962407 2.256502 0.000000 9 N 7.600458 10.645728 12.752803 0.000000 10 C 3.180959 2.946543 4.380330 10.280601 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540593 2.417661 3.596303 10.323285 1.549594 13 C 4.625190 3.312599 4.120130 11.713266 1.531712 14 C 3.005893 5.362753 6.863179 10.067506 2.545410 15 C 1.296058 4.891706 6.454524 8.858748 2.527377 16 C 5.493764 4.140317 4.272343 12.835257 2.571047 17 C 5.436958 3.610971 4.434612 12.073206 2.543502 18 C 1.375158 5.966424 7.766619 6.859905 4.372918 19 C 6.825800 5.033744 4.722791 14.126719 3.861158 20 C 6.779371 4.596360 4.870400 13.425552 3.838605 21 C 6.037745 2.199207 1.322319 12.288499 3.504495 22 C 2.313810 6.415872 7.923594 7.771489 4.749072 23 C 7.357189 5.201340 4.986102 14.372411 4.327629 24 C 2.446966 6.678416 8.638374 5.392420 5.468737 25 C 6.415064 1.323830 1.353053 11.766586 4.038156 26 C 3.732532 7.885351 9.764860 4.832320 6.769551 27 C 2.823297 6.441329 8.571856 4.834790 5.502002 28 C 4.867138 8.735529 10.697486 3.509378 7.859323 29 C 4.207353 7.452550 9.616696 3.511854 6.793301 30 C 5.060503 8.545292 10.632867 2.592412 7.873156 31 C 6.455622 9.673765 11.778259 1.163095 9.187886 32 H 3.327577 4.928612 5.928364 10.927303 2.141985 33 H 2.959980 2.712983 4.211601 9.343094 2.162661 34 H 3.980186 3.297977 3.919007 10.976823 2.202735 35 H 2.758116 5.284293 7.046027 9.258783 2.814122 36 H 4.037985 5.455405 6.747176 11.013834 2.760630 37 H 3.259192 6.373848 7.828244 10.150131 3.496690 38 H 3.739735 1.953634 4.042725 9.569631 1.929140 39 H 5.192914 3.525426 4.780519 11.346988 2.703412 40 H 7.570206 5.852695 5.241095 14.983370 4.725387 41 H 7.517177 5.193807 5.485482 13.818745 4.710446 42 H 6.369785 3.226828 2.152147 12.899199 3.902477 43 H 3.357138 7.250612 8.661658 7.742302 5.762666 44 H 7.132250 2.102471 2.148144 11.956884 4.873165 45 H 4.091624 8.320705 10.051234 5.636787 7.076574 46 H 2.444202 5.663607 7.849839 5.658016 4.701778 47 H 5.835124 9.702616 11.605964 3.487271 8.848399 48 H 4.841720 7.568968 9.783970 3.491764 7.113581 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371767 5.852718 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396940 5.990149 5.387964 22 C 3.912727 4.484229 6.145717 4.781235 2.437344 23 C 5.070392 5.069188 2.796047 5.194128 6.515619 24 C 4.920591 5.483942 6.970593 5.317216 3.576232 25 C 5.569167 3.463338 4.003406 6.467173 6.132841 26 C 6.151600 6.644089 8.278204 6.580347 4.721847 27 C 5.190711 5.701153 6.951217 5.363717 4.109382 28 C 7.339793 7.762504 9.368958 7.652161 5.968763 29 C 6.551825 6.969487 8.214745 6.629818 5.495022 30 C 7.515408 7.907688 9.344764 7.677373 6.295498 31 C 8.888672 9.227595 10.637525 8.981039 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610200 34 H 2.741755 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173320 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774832 3.728330 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473931 41 H 5.610796 5.714737 3.426387 5.366728 6.999421 42 H 4.960713 2.863731 3.701960 6.235199 5.548602 43 H 4.950111 5.345785 7.143918 5.831278 3.498589 44 H 6.420019 4.446006 4.796293 7.181277 6.979340 45 H 6.339333 6.843915 8.563875 6.879211 4.850099 46 H 4.531409 5.076806 6.085982 4.612407 3.697333 47 H 8.283444 8.680553 10.363705 8.624430 6.868945 48 H 7.015919 7.390524 8.451719 6.966319 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417145 4.103812 6.807890 4.130213 4.723700 22 C 6.633714 7.237394 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218403 9.079862 25 C 4.582541 4.099699 7.261284 5.181078 4.747029 26 C 9.092607 9.071441 2.508776 10.460332 10.444091 27 C 8.030589 7.448690 2.476563 9.331249 8.825805 28 C 10.275565 10.049380 3.777756 11.633850 11.432992 29 C 9.344927 8.606024 3.756578 10.625775 9.969508 30 C 10.392745 9.845531 4.267535 11.713216 11.222279 31 C 11.731307 11.053831 5.696823 13.035219 12.418190 32 H 2.754046 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576214 5.447885 5.721538 34 H 2.914149 4.171972 4.665157 4.198053 5.169109 35 H 4.575885 3.812387 4.067586 5.600030 4.977795 36 H 3.399732 2.967746 5.339085 4.184388 3.826427 37 H 4.577053 4.602294 4.331058 5.543171 5.560888 38 H 3.984041 2.882581 4.847207 5.034265 4.194023 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320361 4.597801 7.070786 3.958580 5.097452 43 H 7.550588 8.273167 2.218366 8.902948 9.538851 44 H 5.463951 4.625816 7.983087 5.940671 5.159620 45 H 9.235524 9.481423 2.741139 10.607373 10.829534 46 H 7.247083 6.471926 2.660819 8.502538 7.838275 47 H 11.219621 11.088382 4.657047 12.587211 12.470980 48 H 9.670086 8.673516 4.626602 10.893237 10.000721 21 22 23 24 25 21 C 0.000000 22 C 6.829433 0.000000 23 C 4.713158 8.822863 0.000000 24 C 7.815462 2.537918 9.737219 0.000000 25 C 2.086972 7.640469 5.231008 7.968325 0.000000 26 C 8.917559 3.035368 11.051383 1.402877 9.143504 27 C 7.919624 3.766433 9.657659 1.403077 7.714467 28 C 9.954421 4.416508 12.138670 2.424502 9.966874 29 C 9.068075 4.950279 10.879325 2.424609 8.669198 30 C 10.025651 5.215752 12.064660 2.800011 9.754420 31 C 11.255650 6.621427 13.323850 4.229328 10.833246 32 H 4.794827 4.236005 4.840828 5.688540 5.922406 33 H 3.252651 3.763324 6.105228 4.577670 3.887587 34 H 2.649064 4.456845 5.153439 5.924507 4.131686 35 H 6.297632 4.863582 5.741085 4.854747 6.446498 36 H 5.964915 5.804038 4.338234 6.371785 6.410813 37 H 6.875215 4.702628 5.954684 5.379264 7.495092 38 H 3.676754 5.578000 5.087420 5.513403 3.139376 39 H 4.575437 7.201776 3.376996 7.304220 4.136878 40 H 4.611764 8.511837 2.163332 9.949847 5.906654 41 H 5.541809 9.383765 2.145451 9.744811 5.234350 42 H 1.080808 6.889375 4.799781 8.197960 3.146937 43 H 7.558631 1.081069 9.793959 2.946645 8.433477 44 H 3.131877 8.475289 5.779018 8.553488 1.081059 45 H 9.109982 2.745810 11.316195 2.163445 9.561167 46 H 7.254025 4.022262 8.733374 2.146481 6.938803 47 H 10.843004 5.084529 13.140599 3.409980 10.914738 48 H 9.361476 5.891433 11.013597 3.410165 8.730184 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812778 6.127530 8.077195 7.505800 8.383892 33 H 5.690328 4.832181 6.773178 6.067600 6.938392 34 H 6.973453 6.357881 8.186587 7.667406 8.495848 35 H 6.174792 4.652552 7.111886 5.832419 6.968714 36 H 7.656760 6.333051 8.709097 7.565835 8.673108 37 H 6.516024 5.584939 7.613683 6.829648 7.754285 38 H 6.856329 5.120969 7.694563 6.191342 7.408907 39 H 8.699060 6.870084 9.567972 7.933638 9.231420 40 H 11.135137 10.169967 12.358017 11.492371 12.525596 41 H 11.131713 9.360054 12.045604 10.422530 11.726640 42 H 9.235080 8.464891 10.355038 9.672247 10.556920 43 H 2.934252 4.309060 4.265955 5.311095 5.296438 44 H 9.730973 8.148889 10.445552 8.983888 10.106336 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250139 3.316146 0.000000 34 H 9.856616 2.587001 1.779317 0.000000 35 H 8.208816 3.061827 4.260696 4.715315 0.000000 36 H 9.947951 2.505960 4.735146 4.531408 1.776324 37 H 9.061608 2.488038 4.899694 4.856966 1.774671 38 H 8.570440 4.032745 2.550151 3.470676 3.470064 39 H 10.370783 4.283731 4.506146 4.628508 3.475039 40 H 13.874472 4.519463 6.127197 4.670323 6.485315 41 H 12.857264 5.782257 6.574380 6.174249 5.530605 42 H 11.835424 4.719743 3.649636 2.548351 6.702731 43 H 6.631405 5.175815 4.582208 5.222795 5.926082 44 H 11.089787 6.855888 4.776306 5.183149 7.044042 45 H 4.584501 6.847597 5.920738 7.007384 6.632507 46 H 4.601719 5.549503 4.321264 5.839585 3.811152 47 H 2.670963 8.961075 7.676654 9.038030 8.127293 48 H 2.672963 8.032909 6.545564 8.189636 6.060287 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088298 4.639654 2.414609 0.000000 40 H 5.007024 6.211944 6.009324 4.953640 0.000000 41 H 4.482188 6.253614 4.750752 2.505188 4.301126 42 H 6.199941 7.012995 4.499763 5.237889 4.202578 43 H 6.851014 5.680484 6.555425 8.257254 9.353653 44 H 7.085196 8.241495 3.659494 4.497562 6.696781 45 H 7.966000 6.713490 7.401203 9.220218 11.194676 46 H 5.503699 4.984956 4.189107 5.838888 9.392126 47 H 9.694867 8.521734 8.734331 10.631882 13.275113 48 H 7.813022 7.251713 6.267099 7.895845 11.816500 41 42 43 44 45 41 H 0.000000 42 H 6.004474 0.000000 43 H 10.426352 7.552419 0.000000 44 H 5.442952 4.163520 9.270922 0.000000 45 H 11.588509 9.306012 2.292170 10.230930 0.000000 46 H 8.328689 7.862753 4.770692 7.345230 4.296478 47 H 13.103765 11.198941 4.726710 11.402283 2.462743 48 H 10.348068 10.056281 6.330300 8.923031 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992844649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449360604 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2758. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1511 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2758. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3064 375. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000287 -0.000000776 -0.000000509 2 9 0.000000195 -0.000000208 0.000000268 3 9 -0.000000259 0.000000898 0.000000789 4 8 -0.000000115 0.000000322 0.000000223 5 7 0.000000130 -0.000000080 0.000001011 6 7 -0.000000107 -0.000000176 -0.000000516 7 7 0.000000284 0.000000244 0.000000831 8 7 0.000000514 -0.000000057 0.000001533 9 7 -0.000000253 -0.000000242 -0.000000918 10 6 -0.000000021 0.000000092 0.000000114 11 6 -0.000000126 0.000000039 -0.000000281 12 6 0.000000257 -0.000000233 0.000000403 13 6 -0.000000115 0.000000347 0.000000326 14 6 -0.000000293 0.000000270 -0.000000560 15 6 0.000000138 -0.000000278 -0.000000477 16 6 0.000000025 0.000000161 0.000000354 17 6 -0.000000252 0.000000708 0.000000489 18 6 -0.000000032 -0.000000522 -0.000000665 19 6 0.000000003 0.000000338 0.000000562 20 6 -0.000000300 0.000000907 0.000000602 21 6 0.000000282 0.000000012 0.000001082 22 6 0.000000263 -0.000000844 -0.000000570 23 6 -0.000000249 0.000000710 0.000000608 24 6 0.000000104 -0.000000464 -0.000000621 25 6 0.000000058 0.000000394 0.000001418 26 6 0.000000231 -0.000000696 -0.000000891 27 6 -0.000000155 -0.000000093 -0.000000655 28 6 0.000000051 -0.000000652 -0.000000971 29 6 -0.000000074 -0.000000030 -0.000000667 30 6 -0.000000089 -0.000000350 -0.000000774 31 6 0.000000006 -0.000000211 -0.000000974 32 1 0.000000013 -0.000000167 -0.000000289 33 1 0.000000304 -0.000000293 0.000000345 34 1 0.000000318 -0.000000403 0.000000360 35 1 -0.000000398 0.000000429 -0.000000518 36 1 -0.000000386 0.000000478 -0.000000432 37 1 -0.000000341 0.000000170 -0.000000843 38 1 -0.000000109 0.000000434 0.000000468 39 1 -0.000000350 0.000000861 0.000000411 40 1 0.000000046 0.000000188 0.000000550 41 1 -0.000000466 0.000001201 0.000000683 42 1 0.000000529 -0.000000312 0.000001018 43 1 0.000000382 -0.000001106 -0.000000736 44 1 0.000000201 0.000000499 0.000001556 45 1 0.000000239 -0.000000960 -0.000001000 46 1 -0.000000229 0.000000099 -0.000000441 47 1 0.000000142 -0.000000862 -0.000001130 48 1 -0.000000283 0.000000217 -0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001556 RMS 0.000000542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000037 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 93 DE= -4.55D-13 DEPred=-5.47D-12 R= 8.31D-02 Trust test= 8.31D-02 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00126 0.00330 0.00368 0.00483 0.00543 Eigenvalues --- 0.00825 0.01009 0.01321 0.01398 0.01512 Eigenvalues --- 0.01815 0.01863 0.01896 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02240 0.02244 0.02254 0.02265 0.02345 Eigenvalues --- 0.02479 0.02501 0.02542 0.02827 0.03988 Eigenvalues --- 0.04746 0.04945 0.05087 0.05514 0.05650 Eigenvalues --- 0.05700 0.05703 0.05913 0.06577 0.06622 Eigenvalues --- 0.07520 0.07970 0.08329 0.09224 0.12438 Eigenvalues --- 0.14640 0.15022 0.15889 0.15938 0.16000 Eigenvalues --- 0.16000 0.16002 0.16007 0.16009 0.16011 Eigenvalues --- 0.16028 0.16086 0.16208 0.16563 0.16903 Eigenvalues --- 0.17422 0.19499 0.20395 0.21861 0.22283 Eigenvalues --- 0.22674 0.22851 0.23428 0.23873 0.24089 Eigenvalues --- 0.24564 0.24688 0.24814 0.24997 0.25040 Eigenvalues --- 0.25168 0.25502 0.25872 0.26252 0.27406 Eigenvalues --- 0.27904 0.28929 0.29595 0.31607 0.31943 Eigenvalues --- 0.32880 0.33173 0.34234 0.34437 0.34472 Eigenvalues --- 0.34517 0.34644 0.34740 0.34927 0.35325 Eigenvalues --- 0.35351 0.35388 0.35439 0.35477 0.35530 Eigenvalues --- 0.35571 0.35899 0.36013 0.36067 0.36244 Eigenvalues --- 0.37054 0.41064 0.41721 0.42418 0.42760 Eigenvalues --- 0.42889 0.44719 0.45316 0.45411 0.46036 Eigenvalues --- 0.46485 0.46734 0.47066 0.47445 0.47622 Eigenvalues --- 0.48252 0.49559 0.49698 0.50239 0.52247 Eigenvalues --- 0.52806 0.53825 0.55081 0.56272 0.60635 Eigenvalues --- 0.64527 0.65621 1.26567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.18803789D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26486267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94198 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17762 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07269 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 0.00000 0.00000 -0.00000 -0.00000 2.11032 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 0.00001 0.00001 3.12488 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 -0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99483 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83183 0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88657 -0.00000 0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92454 D67 -0.14732 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 0.00000 0.00000 0.00000 0.00000 3.01168 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12959 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 -0.00001 -0.00001 -3.12477 D87 3.12872 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95821 -0.00000 0.00000 -0.00008 -0.00008 -2.95829 D90 0.18624 -0.00000 0.00000 -0.00008 -0.00008 0.18616 D91 0.20055 -0.00000 0.00000 -0.00009 -0.00009 0.20046 D92 -2.93819 -0.00000 0.00000 -0.00009 -0.00009 -2.93828 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12973 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13129 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00001 0.00001 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13298 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000320 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.026482D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748106 -1.666352 2.622475 2 9 0 -3.555399 -0.966424 1.769287 3 9 0 -6.962337 -0.892096 -1.447342 4 8 0 -0.771058 0.250118 -1.225931 5 7 0 -2.107292 1.983590 0.748245 6 7 0 1.548478 -1.080828 0.259651 7 7 0 -1.831407 2.689226 -0.369642 8 7 0 -3.692643 3.487769 0.625311 9 7 0 8.589023 0.983204 -1.724644 10 6 0 -1.492579 -0.226751 -0.115882 11 6 0 -0.878225 -1.597556 0.293002 12 6 0 -1.353534 0.788745 1.046303 13 6 0 -2.971504 -0.419538 -0.464819 14 6 0 -0.803503 -2.546893 -0.904064 15 6 0 0.481441 -1.427272 0.908631 16 6 0 -3.932299 -0.775425 0.481619 17 6 0 -3.422676 -0.232962 -1.772411 18 6 0 2.645159 -0.978010 1.082923 19 6 0 -5.275447 -0.939933 0.183817 20 6 0 -4.760319 -0.388411 -2.123525 21 6 0 -3.225111 2.461869 1.316302 22 6 0 2.398282 -1.257588 2.404483 23 6 0 -5.667544 -0.739270 -1.133412 24 6 0 3.930255 -0.573914 0.500097 25 6 0 -2.810322 3.580034 -0.396329 26 6 0 5.129155 -0.655780 1.223976 27 6 0 3.962964 -0.088817 -0.816047 28 6 0 6.328579 -0.255149 0.657079 29 6 0 5.157651 0.313037 -1.393458 30 6 0 6.348410 0.233648 -0.657678 31 6 0 7.583540 0.646716 -1.246557 32 1 0 -1.543336 -2.020643 1.053507 33 1 0 -0.298607 1.051315 1.156155 34 1 0 -1.723740 0.385114 1.987503 35 1 0 -0.125565 -2.143506 -1.657509 36 1 0 -1.792198 -2.676827 -1.352179 37 1 0 -0.433340 -3.525582 -0.587651 38 1 0 -0.968635 1.203517 -1.299689 39 1 0 -2.689894 0.035194 -2.525500 40 1 0 -5.988765 -1.212175 0.953016 41 1 0 -5.102122 -0.241696 -3.142312 42 1 0 -3.647409 2.040602 2.217604 43 1 0 3.080200 -1.234556 3.243034 44 1 0 -2.879202 4.322353 -1.179214 45 1 0 5.130912 -1.048251 2.236164 46 1 0 3.033787 -0.031178 -1.373178 47 1 0 7.253793 -0.322500 1.220412 48 1 0 5.177871 0.690648 -2.410843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442745 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559708 4.266599 6.299652 0.000000 5 N 4.998811 3.441239 6.054885 2.947511 0.000000 6 N 2.562493 5.323688 8.682362 3.059185 4.795209 7 N 5.880281 4.572849 6.349311 2.794069 1.350446 8 N 7.090407 4.600799 5.845512 4.737631 2.188836 9 N 9.348668 12.786540 15.666475 9.401981 11.023934 10 C 3.819911 2.890711 5.668661 1.407197 2.451570 11 C 2.841853 3.121700 6.367330 2.394272 3.813457 12 C 3.595652 2.907152 6.364130 2.406750 1.443829 13 C 4.992136 2.373026 4.137077 2.422745 2.827262 14 C 3.952129 4.149412 6.400370 2.815656 4.995525 15 C 1.750865 4.153215 7.826037 2.989773 4.285002 16 C 5.223332 1.355221 3.593832 3.736430 3.318720 17 C 6.226159 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935472 4.302284 5.609713 19 C 6.538954 2.339440 2.347033 4.867560 4.347732 20 C 7.382438 4.115813 2.357923 4.138551 4.572964 21 C 5.876627 3.473827 5.731812 4.168593 1.341998 22 C 1.713969 5.994545 10.128737 5.049534 5.792111 23 C 7.491777 3.597001 1.341043 4.996301 4.861069 24 C 3.977937 7.602627 11.069883 5.075484 6.561584 25 C 7.021407 5.090709 6.192237 3.991890 2.086369 26 C 4.708572 8.707201 12.385312 6.452535 7.717432 27 C 4.964612 7.998746 10.972966 4.763806 6.602264 28 C 6.082431 9.971758 13.471553 7.362463 8.728355 29 C 6.284090 9.357202 12.179875 5.931409 7.756097 30 C 6.762604 10.267218 13.381586 7.142128 8.748589 31 C 8.187970 11.652188 14.628423 8.364031 9.983921 32 H 2.799622 2.381621 6.073997 3.308868 4.055258 33 H 3.260585 3.879936 7.413524 2.557237 2.075300 34 H 3.274404 2.286755 6.393146 3.354397 2.058640 35 H 4.394228 4.989211 6.953535 2.516417 5.171829 36 H 4.824115 3.972142 5.470343 3.102527 5.121578 37 H 3.893258 4.674580 7.092398 3.844133 5.910813 38 H 5.154291 4.562741 6.351209 0.976446 2.469633 39 H 6.420027 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578364 2.609983 5.840426 5.031966 41 H 8.335921 5.200134 2.599297 4.761566 5.390486 42 H 5.764198 3.041654 5.746416 4.830855 2.129372 43 H 2.451572 6.802573 11.089159 6.083427 6.594733 44 H 7.967106 6.092788 6.628300 4.585799 3.127419 45 H 4.443003 8.699234 12.642755 6.964561 7.987338 46 H 4.885016 7.359833 10.033402 3.818069 5.915270 47 H 6.789381 10.842257 14.475486 8.408966 9.652508 48 H 7.107219 9.822901 12.280800 6.081762 8.045193 6 7 8 9 10 6 N 0.000000 7 N 5.102248 0.000000 8 N 6.962408 2.256502 0.000000 9 N 7.600457 10.645746 12.752822 0.000000 10 C 3.180959 2.946543 4.380332 10.280604 0.000000 11 C 2.481331 4.441188 5.821676 10.017984 1.556831 12 C 3.540593 2.417662 3.596302 10.323295 1.549594 13 C 4.625191 3.312596 4.120131 11.713267 1.531712 14 C 3.005893 5.362754 6.863182 10.067497 2.545411 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493765 4.140314 4.272342 12.835260 2.571047 17 C 5.436959 3.610967 4.434614 12.073205 2.543502 18 C 1.375158 5.966423 7.766616 6.859906 4.372917 19 C 6.825800 5.033739 4.722789 14.126720 3.861158 20 C 6.779372 4.596355 4.870401 13.425550 3.838605 21 C 6.037745 2.199207 1.322318 12.288514 3.504496 22 C 2.313810 6.415869 7.923587 7.771494 4.749070 23 C 7.357190 5.201334 4.986101 14.372410 4.327629 24 C 2.446966 6.678419 8.638375 5.392422 5.468737 25 C 6.415067 1.323831 1.353053 11.766606 4.038157 26 C 3.732538 7.885309 9.764810 4.832320 6.769539 27 C 2.823289 6.441392 8.571919 4.834791 5.502019 28 C 4.867142 8.735495 10.697445 3.509378 7.859313 29 C 4.207346 7.452611 9.616759 3.511855 6.793315 30 C 5.060503 8.545304 10.632878 2.592412 7.873158 31 C 6.455621 9.673781 11.778275 1.163095 9.187889 32 H 3.327577 4.928611 5.928362 10.927302 2.141985 33 H 2.959979 2.712984 4.211601 9.343105 2.162661 34 H 3.980184 3.297977 3.919006 10.976832 2.202735 35 H 2.758116 5.284297 7.046032 9.258772 2.814123 36 H 4.037985 5.455405 6.747178 11.013824 2.760630 37 H 3.259193 6.373849 7.828245 10.150120 3.496690 38 H 3.739736 1.953636 4.042728 9.569637 1.929140 39 H 5.192915 3.525423 4.780522 11.346985 2.703412 40 H 7.570207 5.852690 5.241092 14.983373 4.725388 41 H 7.517178 5.193802 5.485483 13.818741 4.710446 42 H 6.369783 3.226828 2.152147 12.899213 3.902478 43 H 3.357139 7.250612 8.661653 7.742314 5.762664 44 H 7.132253 2.102471 2.148145 11.956906 4.873165 45 H 4.091638 8.320627 10.051142 5.636785 7.076554 46 H 2.444185 5.663725 7.849955 5.658017 4.701811 47 H 5.835130 9.702557 11.605893 3.487271 8.848383 48 H 4.841710 7.569067 9.784075 3.491765 7.113604 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529638 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850289 2.488072 0.000000 16 C 3.168413 3.068473 1.394822 3.853255 4.482002 17 C 3.549969 3.642854 1.395766 3.601162 4.884311 18 C 3.663612 4.371764 5.852718 4.278176 2.216730 19 C 4.447466 4.371912 2.449428 4.874842 5.822767 20 C 4.729935 4.799967 2.439699 4.669317 6.144042 21 C 4.799369 2.524884 3.396942 5.990151 5.387963 22 C 3.912727 4.484223 6.145716 4.781236 2.437343 23 C 5.070393 5.069188 2.796047 5.194130 6.515620 24 C 4.920591 5.483942 6.970593 5.317216 3.576232 25 C 5.569167 3.463338 4.003405 6.467175 6.132841 26 C 6.151607 6.644056 8.278195 6.580373 4.721852 27 C 5.190703 5.701195 6.951229 5.363684 4.109377 28 C 7.339798 7.762479 9.368950 7.652180 5.968767 29 C 6.551817 6.969524 8.214755 6.629787 5.495019 30 C 7.515407 7.907694 9.344765 7.677368 6.295498 31 C 8.888670 9.227604 10.637526 8.981032 7.706235 32 H 1.095328 2.815802 2.628406 2.157864 2.114900 33 H 2.845612 1.092650 3.454757 4.176904 2.610199 34 H 2.741753 1.088957 2.866751 4.219557 3.051480 35 H 2.160799 4.173321 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704251 4.013087 1.093147 2.734701 38 H 3.223484 2.413268 2.709760 3.774833 3.728331 39 H 3.727193 3.887348 2.128965 3.585344 4.897901 40 H 5.167374 5.049529 3.426718 5.667200 6.473933 41 H 5.610797 5.714736 3.426387 5.366731 6.999422 42 H 4.960712 2.863730 3.701963 6.235200 5.548600 43 H 4.950110 5.345781 7.143917 5.831278 3.498588 44 H 6.420019 4.446006 4.796291 7.181279 6.979341 45 H 6.339349 6.843856 8.563862 6.879262 4.850111 46 H 4.531394 5.076884 6.086005 4.612341 3.697323 47 H 8.283452 8.680511 10.363692 8.624462 6.868950 48 H 7.015907 7.390584 8.451735 6.966268 6.128698 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747345 0.000000 19 C 1.385567 2.785569 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417145 4.103815 6.807886 4.130213 4.723703 22 C 6.633712 7.237393 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865158 7.703645 1.467805 9.218403 9.079862 25 C 4.582538 4.099698 7.261283 5.181073 4.747025 26 C 9.092599 9.071435 2.508777 10.460326 10.444087 27 C 8.030601 7.448698 2.476563 9.331258 8.825810 28 C 10.275558 10.049373 3.777758 11.633844 11.432987 29 C 9.344937 8.606029 3.756579 10.625783 9.969512 30 C 10.392747 9.845531 4.267537 11.713217 11.222278 31 C 11.731309 11.053829 5.696825 13.035220 12.418189 32 H 2.754046 3.835823 4.316415 3.981576 4.806943 33 H 4.122584 4.470535 3.576211 5.447885 5.721538 34 H 2.914150 4.171972 4.665153 4.198053 5.169110 35 H 4.575887 3.812391 4.067587 5.600032 4.977798 36 H 3.399732 2.967748 5.339087 4.184389 3.826430 37 H 4.577053 4.602296 4.331062 5.543171 5.560890 38 H 3.984040 2.882578 4.847207 5.034263 4.194021 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638076 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320364 4.597806 7.070780 3.958584 5.097457 43 H 7.550586 8.273166 2.218367 8.902946 9.538850 44 H 5.463947 4.625813 7.983087 5.940665 5.159615 45 H 9.235510 9.481415 2.741143 10.607364 10.829530 46 H 7.247104 6.471941 2.660819 8.502555 7.838286 47 H 11.219608 11.088372 4.657048 12.587200 12.470972 48 H 9.670103 8.673526 4.626602 10.893251 10.000727 21 22 23 24 25 21 C 0.000000 22 C 6.829425 0.000000 23 C 4.713159 8.822862 0.000000 24 C 7.815461 2.537920 9.737219 0.000000 25 C 2.086972 7.640464 5.231004 7.968328 0.000000 26 C 8.917512 3.035365 11.051378 1.402877 9.143457 27 C 7.919681 3.766440 9.657665 1.403077 7.714534 28 C 9.954384 4.416508 12.138666 2.424503 9.966836 29 C 9.068130 4.950287 10.879330 2.424610 8.669264 30 C 10.025660 5.215757 12.064660 2.800012 9.754434 31 C 11.255663 6.621432 13.323850 4.229329 10.833264 32 H 4.794825 4.236005 4.840829 5.688540 5.922404 33 H 3.252651 3.763318 6.105228 4.577669 3.887588 34 H 2.649063 4.456838 5.153439 5.924506 4.131686 35 H 6.297636 4.863582 5.741088 4.854746 6.446503 36 H 5.964917 5.804040 4.338236 6.371785 6.410815 37 H 6.875215 4.702631 5.954685 5.379266 7.495094 38 H 3.676757 5.577998 5.087417 5.513403 3.139380 39 H 4.575440 7.201774 3.376996 7.304220 4.136879 40 H 4.611763 8.511837 2.163332 9.949848 5.906649 41 H 5.541811 9.383764 2.145451 9.744811 5.234347 42 H 1.080808 6.889365 4.799786 8.197958 3.146937 43 H 7.558624 1.081069 9.793958 2.946650 8.433475 44 H 3.131877 8.475285 5.779012 8.553492 1.081059 45 H 9.109896 2.745801 11.316190 2.163446 9.561080 46 H 7.254129 4.022272 8.733386 2.146480 6.938926 47 H 10.842939 5.084526 13.140591 3.409980 10.914671 48 H 9.361567 5.891443 11.013606 3.410166 8.730294 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791125 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812786 6.127522 8.077201 7.505793 8.383891 33 H 5.690287 4.832233 6.773147 6.067647 6.938400 34 H 6.973422 6.357917 8.186563 7.667440 8.495853 35 H 6.174817 4.652513 7.111905 5.832383 6.968706 36 H 7.656784 6.333019 8.709114 7.565804 8.673102 37 H 6.516065 5.584891 7.613714 6.829605 7.754279 38 H 6.856305 5.121007 7.694543 6.191376 7.408911 39 H 8.699054 6.870090 9.567966 7.933642 9.231418 40 H 11.135131 10.169977 12.358011 11.492380 12.525598 41 H 11.131710 9.360057 12.045600 10.422531 11.726637 42 H 9.235034 8.464942 10.355001 9.672297 10.556927 43 H 2.934245 4.309076 4.265954 5.311111 5.296449 44 H 9.730925 8.148960 10.445512 8.983959 10.106350 45 H 1.085615 3.405967 2.134696 3.876593 3.391148 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877025 1.085311 3.410283 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250149 3.316145 0.000000 34 H 9.856624 2.586998 1.779317 0.000000 35 H 8.208807 3.061827 4.260696 4.715315 0.000000 36 H 9.947942 2.505961 4.735146 4.531407 1.776323 37 H 9.061599 2.488037 4.899694 4.856963 1.774671 38 H 8.570446 4.032744 2.550152 3.470677 3.470067 39 H 10.370781 4.283731 4.506145 4.628508 3.475043 40 H 13.874474 4.519464 6.127198 4.670324 6.485317 41 H 12.857261 5.782258 6.574379 6.174249 5.530609 42 H 11.835435 4.719741 3.649635 2.548350 6.702734 43 H 6.631416 5.175813 4.582205 5.222790 5.926081 44 H 11.089806 6.855887 4.776307 5.183149 7.044048 45 H 4.584500 6.847613 5.920665 7.007327 6.632557 46 H 4.601720 5.549489 4.321361 5.839652 3.811072 47 H 2.670963 8.961084 7.676603 9.037989 8.127325 48 H 2.672964 8.032897 6.545637 8.189690 6.060228 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812267 0.000000 39 H 3.088300 4.639657 2.414607 0.000000 40 H 5.007026 6.211944 6.009322 4.953640 0.000000 41 H 4.482191 6.253617 4.750749 2.505188 4.301125 42 H 6.199943 7.012995 4.499765 5.237894 4.202581 43 H 6.851014 5.680485 6.555425 8.257253 9.353652 44 H 7.085197 8.241497 3.659497 4.497561 6.696774 45 H 7.966048 6.713568 7.401161 9.220212 11.194666 46 H 5.503638 4.984865 4.189183 5.838901 9.392144 47 H 9.694897 8.521786 8.734298 10.631872 13.275103 48 H 7.812971 7.251642 6.267155 7.895853 11.816515 41 42 43 44 45 41 H 0.000000 42 H 6.004479 0.000000 43 H 10.426351 7.552409 0.000000 44 H 5.442947 4.163520 9.270921 0.000000 45 H 11.588508 9.305927 2.292142 10.230841 0.000000 46 H 8.328695 7.862847 4.770711 7.345358 4.296478 47 H 13.103760 11.198877 4.726703 11.402212 2.462741 48 H 10.348070 10.056364 6.330320 8.923150 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631487 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991188250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4447704535 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2277. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2403 912. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 809 242. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000231 -0.000000723 -0.000000490 2 9 0.000000196 -0.000000219 0.000000303 3 9 -0.000000255 0.000000891 0.000000768 4 8 -0.000000205 0.000000404 0.000000138 5 7 0.000000436 -0.000000178 0.000000671 6 7 0.000000068 -0.000000288 -0.000000429 7 7 0.000000061 0.000000224 0.000001121 8 7 0.000000264 0.000000267 0.000001299 9 7 -0.000000065 -0.000000161 -0.000001010 10 6 -0.000000006 0.000000257 0.000000226 11 6 0.000000063 -0.000000235 -0.000000242 12 6 0.000000206 -0.000000155 0.000000410 13 6 -0.000000024 0.000000306 0.000000457 14 6 -0.000000369 0.000000349 -0.000000471 15 6 -0.000000132 -0.000000240 -0.000000463 16 6 0.000000027 0.000000170 0.000000385 17 6 -0.000000319 0.000000717 0.000000303 18 6 0.000000324 -0.000000428 -0.000000522 19 6 -0.000000122 0.000000339 0.000000430 20 6 -0.000000338 0.000000914 0.000000575 21 6 0.000000467 -0.000000087 0.000001156 22 6 0.000000238 -0.000000810 -0.000000856 23 6 -0.000000163 0.000000706 0.000000748 24 6 -0.000000086 -0.000000413 -0.000000817 25 6 0.000000310 0.000000229 0.000001384 26 6 -0.000000017 -0.000000769 -0.000000925 27 6 -0.000000032 -0.000000100 -0.000000435 28 6 0.000000152 -0.000000706 -0.000000917 29 6 -0.000000394 -0.000000029 -0.000000665 30 6 -0.000000140 -0.000000317 -0.000000842 31 6 -0.000000124 -0.000000282 -0.000000906 32 1 -0.000000006 -0.000000184 -0.000000304 33 1 0.000000189 -0.000000271 0.000000326 34 1 0.000000331 -0.000000407 0.000000384 35 1 -0.000000364 0.000000445 -0.000000569 36 1 -0.000000391 0.000000474 -0.000000438 37 1 -0.000000332 0.000000177 -0.000000870 38 1 -0.000000053 0.000000384 0.000000478 39 1 -0.000000343 0.000000853 0.000000401 40 1 0.000000088 0.000000193 0.000000577 41 1 -0.000000446 0.000001198 0.000000692 42 1 0.000000434 -0.000000375 0.000001165 43 1 0.000000401 -0.000001090 -0.000000778 44 1 0.000000138 0.000000510 0.000001593 45 1 0.000000283 -0.000001045 -0.000000990 46 1 -0.000000122 0.000000158 -0.000000424 47 1 0.000000210 -0.000000912 -0.000001091 48 1 -0.000000270 0.000000259 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001593 RMS 0.000000545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000061 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 94 DE= 1.14D-11 DEPred=-2.03D-11 R=-5.61D-01 Trust test=-5.61D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00177 0.00306 0.00365 0.00463 0.00542 Eigenvalues --- 0.00820 0.01009 0.01288 0.01400 0.01512 Eigenvalues --- 0.01815 0.01861 0.01897 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02173 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02240 0.02244 0.02254 0.02265 0.02347 Eigenvalues --- 0.02475 0.02501 0.02542 0.02825 0.03987 Eigenvalues --- 0.04745 0.04944 0.05086 0.05515 0.05649 Eigenvalues --- 0.05700 0.05701 0.05908 0.06564 0.06593 Eigenvalues --- 0.07516 0.07970 0.08319 0.09223 0.12422 Eigenvalues --- 0.14631 0.14964 0.15881 0.15935 0.16000 Eigenvalues --- 0.16000 0.16002 0.16007 0.16010 0.16010 Eigenvalues --- 0.16021 0.16087 0.16201 0.16550 0.16903 Eigenvalues --- 0.17424 0.19514 0.20381 0.21831 0.22256 Eigenvalues --- 0.22647 0.22806 0.23414 0.23866 0.24073 Eigenvalues --- 0.24569 0.24674 0.24816 0.24997 0.25035 Eigenvalues --- 0.25163 0.25500 0.25871 0.26253 0.27405 Eigenvalues --- 0.27906 0.28907 0.29593 0.31570 0.31934 Eigenvalues --- 0.32880 0.33153 0.34232 0.34437 0.34471 Eigenvalues --- 0.34518 0.34647 0.34739 0.34929 0.35322 Eigenvalues --- 0.35351 0.35391 0.35438 0.35477 0.35531 Eigenvalues --- 0.35571 0.35898 0.36010 0.36066 0.36237 Eigenvalues --- 0.37057 0.41086 0.41730 0.42421 0.42698 Eigenvalues --- 0.42882 0.44688 0.45301 0.45403 0.46004 Eigenvalues --- 0.46485 0.46699 0.47054 0.47443 0.47629 Eigenvalues --- 0.48243 0.49537 0.49689 0.50220 0.52273 Eigenvalues --- 0.52803 0.53820 0.55070 0.56268 0.60610 Eigenvalues --- 0.64516 0.65589 1.26603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-6.93799511D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35148 0.64852 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 -0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 -0.00000 0.00000 2.65922 R6 1.84522 -0.00000 -0.00000 0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 -0.00000 0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 -0.00000 0.00000 -0.00000 2.72844 R9 2.53601 0.00000 -0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 -0.00000 0.00000 2.44919 R11 2.59867 -0.00000 -0.00000 0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 -0.00000 0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 -0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 0.00000 2.19793 R16 2.94198 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 -0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 -0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 -0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 -0.00000 0.00000 -0.00000 2.06481 R23 2.05783 0.00000 -0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 -0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 -0.00000 0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 -0.00000 0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 -0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 -0.00000 0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 -0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 -0.00000 0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 -0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 -0.00000 0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 -0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 -0.00000 0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 -0.00000 0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 -0.00000 0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 -0.00000 0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 -0.00000 0.00000 -0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 -0.00000 -0.00000 -0.00000 1.56037 A2 1.86159 0.00000 0.00000 -0.00000 0.00000 1.86160 A3 2.09053 -0.00000 -0.00000 0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 -0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 -0.00000 0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 -0.00000 0.00000 1.78977 A8 1.78944 -0.00000 -0.00000 0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 -0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 -0.00000 0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 -0.00000 0.00000 1.92265 A13 1.90713 -0.00000 -0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 -0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 -0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 -0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 -0.00000 0.00000 -0.00000 1.91841 A22 1.90278 0.00000 -0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 -0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 -0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 -0.00000 0.00000 0.00000 2.14436 A28 2.10447 0.00000 0.00000 -0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 -0.00000 0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 0.00000 1.89956 A34 1.89710 -0.00000 -0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17762 0.00000 -0.00000 0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 -0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 -0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 -0.00000 0.00000 0.00000 2.05467 A44 2.09660 0.00000 0.00000 -0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 0.00000 2.00156 A46 2.07269 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 -0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 -0.00000 0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 -0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 -0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 0.00000 2.12328 A53 2.09242 0.00000 -0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 -0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 -0.00000 0.00000 -0.00000 1.92203 A58 2.11032 -0.00000 0.00000 -0.00000 0.00000 2.11033 A59 2.25076 -0.00000 -0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 -0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 -0.00000 0.00000 2.12766 A63 2.12618 -0.00000 -0.00000 0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 0.00000 2.07634 A66 2.00544 0.00000 -0.00000 0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 -0.00000 0.00000 2.12206 A68 2.15565 -0.00000 -0.00000 0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 -0.00000 0.00000 -0.00000 2.10797 A70 2.09853 0.00000 -0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 -0.00000 0.00000 -0.00000 0.00000 2.07661 A72 2.10711 0.00000 -0.00000 0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 -0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 -0.00000 0.00000 2.08983 A78 2.09081 -0.00000 -0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 -0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 -0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 -0.00000 0.00000 3.14069 A85 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 -0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 -0.00000 -0.00000 -0.00000 -3.12071 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12488 0.00000 -0.00001 0.00000 -0.00001 3.12487 D5 -2.84285 -0.00000 0.00000 -0.00000 0.00000 -2.84285 D6 -0.75878 0.00000 0.00000 -0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 -0.00000 0.00000 1.35409 D8 3.00362 -0.00000 -0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 -0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 0.00000 -0.00000 0.00000 -0.00000 -1.01686 D11 1.05958 -0.00000 -0.00000 0.00000 -0.00000 1.05958 D12 3.12965 0.00000 -0.00000 0.00000 -0.00000 3.12965 D13 1.93617 0.00000 -0.00000 0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 -0.00000 0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 -0.00000 0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 -0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 0.00000 0.00000 -0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 -0.00000 0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 -0.00000 0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 -0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 0.00000 0.00000 -0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 -0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 -0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 -0.00000 0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 0.00000 0.00000 -0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 -0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 -0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 -0.00000 0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 -0.00000 0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 -0.00000 0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 -0.00000 0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 -0.00000 0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 -0.00000 0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 -0.00000 0.00000 -0.00000 -0.88090 D46 -2.96150 0.00000 -0.00000 0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 -0.00000 0.00000 -0.00000 1.21289 D48 -3.04498 -0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 -0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 -0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 -0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 -0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 -0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 -0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 -0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 -0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 -0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 -0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 -0.00000 0.00000 1.88657 D64 -1.23761 0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 -0.00000 0.00000 -2.23446 D66 0.92454 -0.00000 -0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 0.00000 0.00000 -0.00000 0.00000 -0.14732 D68 3.01168 -0.00000 -0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 0.00000 0.00000 -0.00000 0.00000 -0.00364 D70 3.12959 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 -0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 -0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 -0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 -0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 0.00000 -0.00000 0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 -0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 -0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 -0.00000 0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 -0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 0.00000 0.00368 D86 -3.12477 -0.00000 0.00001 -0.00000 0.00001 -3.12476 D87 3.12872 -0.00000 -0.00000 0.00000 -0.00000 3.12872 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D89 -2.95829 0.00000 0.00005 0.00000 0.00005 -2.95824 D90 0.18616 0.00000 0.00005 0.00000 0.00005 0.18621 D91 0.20046 0.00000 0.00006 0.00000 0.00006 0.20052 D92 -2.93828 0.00000 0.00006 0.00000 0.00006 -2.93822 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 -0.00000 -0.00000 -0.00000 3.13946 D101 -3.12973 -0.00000 0.00000 -0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00001 -0.00000 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 -0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00001 -0.00000 0.00001 -3.11829 D105 3.13129 -0.00000 -0.00000 0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 -0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 -0.00000 0.00000 -0.00000 -0.00753 D108 3.13730 0.00000 -0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 -0.00000 0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 -0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 -0.00000 0.00000 -0.00000 3.12315 D112 -0.01171 -0.00000 -0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 -0.00000 0.00000 0.00140 D114 -3.13818 0.00000 0.00000 -0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D119 3.13298 -0.00000 -0.00000 0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 -0.00000 0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 -0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 -0.00000 0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.601827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666340 2.622482 2 9 0 -3.555399 -0.966414 1.769293 3 9 0 -6.962337 -0.892108 -1.447336 4 8 0 -0.771058 0.250110 -1.225934 5 7 0 -2.107292 1.983594 0.748232 6 7 0 1.548477 -1.080828 0.259654 7 7 0 -1.831405 2.689223 -0.369659 8 7 0 -3.692641 3.487774 0.625288 9 7 0 8.589022 0.983215 -1.724637 10 6 0 -1.492579 -0.226752 -0.115882 11 6 0 -0.878225 -1.597555 0.293009 12 6 0 -1.353534 0.788751 1.046297 13 6 0 -2.971504 -0.419542 -0.464817 14 6 0 -0.803504 -2.546898 -0.904052 15 6 0 0.481441 -1.427268 0.908637 16 6 0 -3.932299 -0.775423 0.481623 17 6 0 -3.422677 -0.232974 -1.772410 18 6 0 2.645160 -0.978009 1.082925 19 6 0 -5.275447 -0.939934 0.183823 20 6 0 -4.760320 -0.388426 -2.123522 21 6 0 -3.225111 2.461877 1.316285 22 6 0 2.398284 -1.257580 2.404486 23 6 0 -5.667544 -0.739279 -1.133407 24 6 0 3.930256 -0.573914 0.500098 25 6 0 -2.810320 3.580032 -0.396352 26 6 0 5.129164 -0.655838 1.223957 27 6 0 3.962955 -0.088759 -0.816025 28 6 0 6.328588 -0.255204 0.657061 29 6 0 5.157642 0.313098 -1.393434 30 6 0 6.348409 0.233653 -0.657674 31 6 0 7.583538 0.646724 -1.246551 32 1 0 -1.543336 -2.020639 1.053517 33 1 0 -0.298607 1.051322 1.156148 34 1 0 -1.723741 0.385126 1.987499 35 1 0 -0.125567 -2.143514 -1.657500 36 1 0 -1.792199 -2.676835 -1.352166 37 1 0 -0.433339 -3.525585 -0.587634 38 1 0 -0.968635 1.203510 -1.299697 39 1 0 -2.689895 0.035177 -2.525501 40 1 0 -5.988764 -1.212171 0.953024 41 1 0 -5.102123 -0.241717 -3.142311 42 1 0 -3.647410 2.040615 2.217589 43 1 0 3.080203 -1.234540 3.243036 44 1 0 -2.879198 4.322347 -1.179241 45 1 0 5.130926 -1.048361 2.236124 46 1 0 3.033771 -0.031077 -1.373141 47 1 0 7.253809 -0.322601 1.220376 48 1 0 5.177854 0.690756 -2.410802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559709 4.266599 6.299652 0.000000 5 N 4.998813 3.441239 6.054886 2.947510 0.000000 6 N 2.562494 5.323688 8.682361 3.059185 4.795210 7 N 5.880282 4.572850 6.349314 2.794068 1.350446 8 N 7.090410 4.600801 5.845514 4.737629 2.188836 9 N 9.348665 12.786538 15.666477 9.401981 11.023927 10 C 3.819912 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595654 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827262 14 C 3.952129 4.149413 6.400368 2.815655 4.995524 15 C 1.750866 4.153215 7.826036 2.989773 4.285002 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226159 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935472 4.302285 5.609715 19 C 6.538954 2.339440 2.347033 4.867560 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876630 3.473828 5.731813 4.168592 1.341998 22 C 1.713969 5.994546 10.128738 5.049536 5.792115 23 C 7.491777 3.597001 1.341043 4.996301 4.861070 24 C 3.977937 7.602627 11.069883 5.075486 6.561585 25 C 7.021409 5.090711 6.192241 3.991888 2.086369 26 C 4.708572 8.707208 12.385315 6.452544 7.717461 27 C 4.964609 7.998737 10.972964 4.763795 6.602230 28 C 6.082430 9.971764 13.471556 7.362472 8.728378 29 C 6.284088 9.357194 12.179873 5.931400 7.756065 30 C 6.762601 10.267216 13.381586 7.142129 8.748585 31 C 8.187967 11.652187 14.628425 8.364031 9.983915 32 H 2.799623 2.381622 6.073996 3.308868 4.055259 33 H 3.260587 3.879935 7.413525 2.557238 2.075300 34 H 3.274407 2.286754 6.393146 3.354398 2.058640 35 H 4.394229 4.989211 6.953532 2.516415 5.171827 36 H 4.824114 3.972143 5.470341 3.102527 5.121577 37 H 3.893258 4.674582 7.092397 3.844132 5.910813 38 H 5.154292 4.562742 6.351210 0.976446 2.469632 39 H 6.420027 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031966 41 H 8.335921 5.200134 2.599296 4.761566 5.390486 42 H 5.764202 3.041654 5.746415 4.830854 2.129372 43 H 2.451573 6.802575 11.089160 6.083428 6.594736 44 H 7.967108 6.092790 6.628305 4.585798 3.127419 45 H 4.443003 8.699247 12.642757 6.964574 7.987388 46 H 4.885013 7.359817 10.033397 3.818044 5.915205 47 H 6.789381 10.842268 14.475490 8.408979 9.652546 48 H 7.107215 9.822887 12.280797 6.081747 8.045140 6 7 8 9 10 6 N 0.000000 7 N 5.102247 0.000000 8 N 6.962409 2.256502 0.000000 9 N 7.600457 10.645737 12.752812 0.000000 10 C 3.180959 2.946543 4.380332 10.280603 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540594 2.417661 3.596303 10.323290 1.549594 13 C 4.625191 3.312598 4.120131 11.713268 1.531712 14 C 3.005893 5.362753 6.863181 10.067502 2.545410 15 C 1.296058 4.891707 6.454524 8.858749 2.527377 16 C 5.493765 4.140316 4.272344 12.835259 2.571047 17 C 5.436959 3.610969 4.434614 12.073206 2.543502 18 C 1.375158 5.966425 7.766619 6.859905 4.372918 19 C 6.825800 5.033741 4.722791 14.126720 3.861158 20 C 6.779371 4.596358 4.870402 13.425552 3.838605 21 C 6.037746 2.199207 1.322318 12.288506 3.504496 22 C 2.313810 6.415871 7.923591 7.771491 4.749071 23 C 7.357190 5.201337 4.986103 14.372412 4.327629 24 C 2.446966 6.678418 8.638376 5.392421 5.468738 25 C 6.415066 1.323831 1.353053 11.766596 4.038157 26 C 3.732534 7.885338 9.764843 4.832320 6.769547 27 C 2.823294 6.441353 8.571880 4.834790 5.502009 28 C 4.867139 8.735519 10.697473 3.509378 7.859320 29 C 4.207350 7.452574 9.616721 3.511855 6.793307 30 C 5.060503 8.545299 10.632873 2.592412 7.873157 31 C 6.455622 9.673774 11.778267 1.163095 9.187888 32 H 3.327577 4.928612 5.928364 10.927303 2.141985 33 H 2.959980 2.712983 4.211601 9.343100 2.162661 34 H 3.980186 3.297977 3.919007 10.976827 2.202735 35 H 2.758116 5.284294 7.046030 9.258779 2.814122 36 H 4.037985 5.455405 6.747177 11.013830 2.760630 37 H 3.259192 6.373848 7.828245 10.150126 3.496690 38 H 3.739736 1.953634 4.042726 9.569635 1.929140 39 H 5.192914 3.525425 4.780522 11.346988 2.703412 40 H 7.570206 5.852692 5.241095 14.983372 4.725388 41 H 7.517177 5.193805 5.485484 13.818745 4.710446 42 H 6.369785 3.226828 2.152147 12.899206 3.902478 43 H 3.357138 7.250612 8.661656 7.742306 5.762665 44 H 7.132252 2.102471 2.148144 11.956895 4.873165 45 H 4.091629 8.320679 10.051202 5.636786 7.076567 46 H 2.444196 5.663651 7.849882 5.658017 4.701791 47 H 5.835126 9.702597 11.605940 3.487271 8.848394 48 H 4.841717 7.569006 9.784010 3.491764 7.113590 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371766 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729934 4.799968 2.439699 4.669315 6.144042 21 C 4.799370 2.524884 3.396942 5.990150 5.387964 22 C 3.912727 4.484227 6.145717 4.781236 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483943 6.970594 5.317216 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132841 26 C 6.151603 6.644078 8.278201 6.580356 4.721849 27 C 5.190708 5.701169 6.951222 5.363705 4.109380 28 C 7.339795 7.762496 9.368955 7.652168 5.968764 29 C 6.551822 6.969502 8.214749 6.629806 5.495021 30 C 7.515408 7.907691 9.344765 7.677371 6.295498 31 C 8.888671 9.227600 10.637526 8.981036 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610200 34 H 2.741754 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173320 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473932 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701962 6.235200 5.548601 43 H 4.950110 5.345783 7.143918 5.831278 3.498589 44 H 6.420019 4.446006 4.796293 7.181278 6.979341 45 H 6.339338 6.843895 8.563870 6.879229 4.850103 46 H 4.531404 5.076834 6.085991 4.612383 3.697329 47 H 8.283447 8.680539 10.363701 8.624441 6.868947 48 H 7.015915 7.390547 8.451725 6.966301 6.128703 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417146 4.103815 6.807889 4.130214 4.723703 22 C 6.633713 7.237394 1.373183 7.994898 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865158 7.703645 1.467805 9.218403 9.079862 25 C 4.582540 4.099700 7.261285 5.181076 4.747028 26 C 9.092605 9.071439 2.508776 10.460330 10.444090 27 C 8.030594 7.448693 2.476563 9.331252 8.825808 28 C 10.275563 10.049378 3.777757 11.633849 11.432990 29 C 9.344931 8.606026 3.756578 10.625779 9.969510 30 C 10.392746 9.845532 4.267536 11.713217 11.222279 31 C 11.731308 11.053831 5.696824 13.035220 12.418190 32 H 2.754046 3.835822 4.316415 3.981576 4.806942 33 H 4.122584 4.470535 3.576214 5.447885 5.721538 34 H 2.914149 4.171972 4.665156 4.198053 5.169110 35 H 4.575886 3.812388 4.067586 5.600031 4.977796 36 H 3.399732 2.967747 5.339086 4.184388 3.826428 37 H 4.577053 4.602295 4.331059 5.543171 5.560888 38 H 3.984040 2.882580 4.847208 5.034264 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638076 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320363 4.597804 7.070784 3.958583 5.097456 43 H 7.550587 8.273167 2.218366 8.902947 9.538850 44 H 5.463950 4.625815 7.983088 5.940669 5.159619 45 H 9.235519 9.481420 2.741140 10.607370 10.829533 46 H 7.247091 6.471932 2.660819 8.502544 7.838279 47 H 11.219617 11.088379 4.657048 12.587207 12.470977 48 H 9.670093 8.673521 4.626602 10.893243 10.000724 21 22 23 24 25 21 C 0.000000 22 C 6.829430 0.000000 23 C 4.713160 8.822863 0.000000 24 C 7.815463 2.537919 9.737219 0.000000 25 C 2.086972 7.640467 5.231007 7.968328 0.000000 26 C 8.917543 3.035367 11.051381 1.402877 9.143489 27 C 7.919645 3.766435 9.657662 1.403077 7.714493 28 C 9.954409 4.416508 12.138669 2.424502 9.966863 29 C 9.068096 4.950282 10.879327 2.424609 8.669224 30 C 10.025656 5.215754 12.064661 2.800011 9.754427 31 C 11.255657 6.621429 13.323851 4.229328 10.833255 32 H 4.794826 4.236005 4.840828 5.688540 5.922405 33 H 3.252651 3.763322 6.105228 4.577671 3.887588 34 H 2.649064 4.456842 5.153439 5.924508 4.131686 35 H 6.297634 4.863582 5.741085 4.854747 6.446501 36 H 5.964916 5.804039 4.338234 6.371785 6.410814 37 H 6.875216 4.702629 5.954684 5.379264 7.495093 38 H 3.676756 5.577999 5.087419 5.513404 3.139378 39 H 4.575439 7.201775 3.376996 7.304220 4.136880 40 H 4.611764 8.511837 2.163332 9.949847 5.906652 41 H 5.541811 9.383764 2.145451 9.744812 5.234350 42 H 1.080808 6.889371 4.799784 8.197960 3.146937 43 H 7.558628 1.081069 9.793958 2.946647 8.433476 44 H 3.131877 8.475287 5.779016 8.553491 1.081059 45 H 9.109952 2.745807 11.316194 2.163446 9.561137 46 H 7.254063 4.022266 8.733379 2.146481 6.938849 47 H 10.842982 5.084528 13.140596 3.409980 10.914716 48 H 9.361510 5.891437 11.013601 3.410166 8.730226 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812781 6.127527 8.077197 7.505798 8.383891 33 H 5.690315 4.832201 6.773168 6.067618 6.938397 34 H 6.973442 6.357895 8.186579 7.667420 8.495851 35 H 6.174801 4.652538 7.111893 5.832406 6.968711 36 H 7.656768 6.333039 8.709103 7.565824 8.673105 37 H 6.516038 5.584921 7.613693 6.829632 7.754281 38 H 6.856322 5.120984 7.694557 6.191356 7.408910 39 H 8.699058 6.870086 9.567970 7.933640 9.231420 40 H 11.135135 10.169971 12.358015 11.492375 12.525597 41 H 11.131712 9.360056 12.045603 10.422531 11.726639 42 H 9.235064 8.464910 10.355026 9.672266 10.556924 43 H 2.934249 4.309065 4.265955 5.311101 5.296442 44 H 9.730958 8.148916 10.445540 8.983916 10.106344 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250144 3.316146 0.000000 34 H 9.856620 2.587000 1.779317 0.000000 35 H 8.208813 3.061827 4.260696 4.715315 0.000000 36 H 9.947947 2.505960 4.735146 4.531407 1.776323 37 H 9.061604 2.488038 4.899694 4.856965 1.774671 38 H 8.570444 4.032744 2.550152 3.470676 3.470065 39 H 10.370783 4.283731 4.506146 4.628508 3.475040 40 H 13.874474 4.519464 6.127198 4.670324 6.485316 41 H 12.857264 5.782257 6.574380 6.174249 5.530606 42 H 11.835430 4.719743 3.649636 2.548351 6.702733 43 H 6.631408 5.175814 4.582207 5.222793 5.926082 44 H 11.089797 6.855888 4.776306 5.183149 7.044045 45 H 4.584501 6.847602 5.920713 7.007364 6.632525 46 H 4.601720 5.549498 4.321300 5.839610 3.811123 47 H 2.670963 8.961078 7.676638 9.038016 8.127304 48 H 2.672964 8.032905 6.545592 8.189657 6.060266 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088298 4.639655 2.414608 0.000000 40 H 5.007025 6.211944 6.009323 4.953640 0.000000 41 H 4.482189 6.253615 4.750750 2.505188 4.301126 42 H 6.199943 7.012996 4.499764 5.237892 4.202581 43 H 6.851014 5.680484 6.555425 8.257254 9.353653 44 H 7.085197 8.241496 3.659495 4.497563 6.696779 45 H 7.966017 6.713517 7.401189 9.220216 11.194672 46 H 5.503677 4.984923 4.189135 5.838894 9.392133 47 H 9.694877 8.521752 8.734321 10.631879 13.275110 48 H 7.813004 7.251687 6.267121 7.895848 11.816506 41 42 43 44 45 41 H 0.000000 42 H 6.004478 0.000000 43 H 10.426352 7.552414 0.000000 44 H 5.442951 4.163520 9.270922 0.000000 45 H 11.588509 9.305982 2.292161 10.230900 0.000000 46 H 8.328691 7.862787 4.770699 7.345277 4.296478 47 H 13.103764 11.198919 4.726708 11.402260 2.462742 48 H 10.348070 10.056312 6.330307 8.923076 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631487 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991522830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448038941 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3299. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3062 370. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3299. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1271 576. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000270 -0.000000767 -0.000000519 2 9 0.000000193 -0.000000209 0.000000280 3 9 -0.000000288 0.000000892 0.000000778 4 8 -0.000000159 0.000000393 0.000000202 5 7 0.000000211 0.000000037 0.000000789 6 7 -0.000000083 -0.000000208 -0.000000487 7 7 0.000000130 0.000000201 0.000001048 8 7 0.000000263 0.000000131 0.000001536 9 7 -0.000000181 -0.000000217 -0.000000957 10 6 -0.000000053 0.000000135 0.000000174 11 6 -0.000000077 -0.000000026 -0.000000285 12 6 0.000000212 -0.000000163 0.000000425 13 6 -0.000000103 0.000000329 0.000000297 14 6 -0.000000307 0.000000290 -0.000000546 15 6 0.000000092 -0.000000270 -0.000000466 16 6 0.000000065 0.000000169 0.000000342 17 6 -0.000000236 0.000000709 0.000000491 18 6 0.000000069 -0.000000503 -0.000000648 19 6 -0.000000048 0.000000332 0.000000537 20 6 -0.000000306 0.000000910 0.000000596 21 6 0.000000478 -0.000000222 0.000001163 22 6 0.000000265 -0.000000830 -0.000000621 23 6 -0.000000194 0.000000717 0.000000632 24 6 0.000000097 -0.000000437 -0.000000679 25 6 0.000000368 0.000000250 0.000001270 26 6 0.000000112 -0.000000721 -0.000000894 27 6 -0.000000141 -0.000000115 -0.000000568 28 6 0.000000064 -0.000000671 -0.000000929 29 6 -0.000000163 -0.000000036 -0.000000672 30 6 -0.000000059 -0.000000316 -0.000000843 31 6 -0.000000086 -0.000000245 -0.000000924 32 1 0.000000012 -0.000000176 -0.000000291 33 1 0.000000245 -0.000000299 0.000000336 34 1 0.000000335 -0.000000404 0.000000359 35 1 -0.000000398 0.000000426 -0.000000522 36 1 -0.000000377 0.000000479 -0.000000426 37 1 -0.000000341 0.000000177 -0.000000852 38 1 -0.000000073 0.000000384 0.000000464 39 1 -0.000000366 0.000000850 0.000000421 40 1 0.000000052 0.000000187 0.000000565 41 1 -0.000000463 0.000001200 0.000000685 42 1 0.000000478 -0.000000305 0.000001068 43 1 0.000000380 -0.000001097 -0.000000762 44 1 0.000000150 0.000000547 0.000001549 45 1 0.000000256 -0.000000979 -0.000001015 46 1 -0.000000187 0.000000116 -0.000000433 47 1 0.000000173 -0.000000877 -0.000001112 48 1 -0.000000282 0.000000229 -0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001549 RMS 0.000000540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000016 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 95 DE= -1.32D-11 DEPred=-3.60D-11 R= 3.66D-01 Trust test= 3.66D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00138 0.00323 0.00367 0.00486 0.00542 Eigenvalues --- 0.00825 0.01010 0.01318 0.01399 0.01512 Eigenvalues --- 0.01815 0.01863 0.01896 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02173 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02240 0.02244 0.02254 0.02265 0.02346 Eigenvalues --- 0.02477 0.02502 0.02542 0.02826 0.03988 Eigenvalues --- 0.04744 0.04946 0.05083 0.05513 0.05650 Eigenvalues --- 0.05700 0.05703 0.05909 0.06573 0.06607 Eigenvalues --- 0.07515 0.07974 0.08326 0.09225 0.12432 Eigenvalues --- 0.14635 0.14974 0.15895 0.15941 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16010 0.16011 Eigenvalues --- 0.16016 0.16087 0.16211 0.16561 0.16902 Eigenvalues --- 0.17426 0.19497 0.20381 0.21856 0.22282 Eigenvalues --- 0.22665 0.22849 0.23433 0.23863 0.24089 Eigenvalues --- 0.24565 0.24688 0.24810 0.24997 0.25041 Eigenvalues --- 0.25163 0.25501 0.25871 0.26246 0.27414 Eigenvalues --- 0.27907 0.28924 0.29593 0.31583 0.31945 Eigenvalues --- 0.32872 0.33162 0.34234 0.34436 0.34472 Eigenvalues --- 0.34518 0.34645 0.34739 0.34928 0.35320 Eigenvalues --- 0.35351 0.35388 0.35438 0.35476 0.35530 Eigenvalues --- 0.35570 0.35899 0.36010 0.36072 0.36238 Eigenvalues --- 0.37056 0.41105 0.41731 0.42418 0.42713 Eigenvalues --- 0.42886 0.44716 0.45308 0.45397 0.46012 Eigenvalues --- 0.46480 0.46722 0.47038 0.47444 0.47623 Eigenvalues --- 0.48270 0.49546 0.49691 0.50247 0.52305 Eigenvalues --- 0.52802 0.53832 0.55093 0.56270 0.60609 Eigenvalues --- 0.64498 0.65646 1.26592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.58810747D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.87076 0.12924 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 -0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 -0.00000 0.00000 -0.00000 2.56100 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 -0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 -0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 -0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 -0.00000 0.00000 0.00000 2.19793 R16 2.94199 0.00000 -0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 0.00000 2.83880 R21 2.06987 0.00000 -0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 -0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 -0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 -0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 -0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 -0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 -0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 -0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 -0.00000 0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 -0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 -0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 -0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 -0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 -0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 -0.00000 0.00000 1.95712 A7 1.78977 0.00000 -0.00000 0.00000 -0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 0.00000 -0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 -0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 -0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 0.00000 0.00000 1.85755 A18 1.92501 0.00000 -0.00000 -0.00000 -0.00000 1.92501 A19 1.91059 -0.00000 -0.00000 0.00000 0.00000 1.91059 A20 1.88478 0.00000 -0.00000 0.00000 -0.00000 1.88478 A21 1.91841 0.00000 0.00000 -0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 0.00000 0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 -0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 -0.00000 0.00000 -0.00000 1.92875 A32 1.92375 0.00000 -0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 -0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 -0.00000 0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 0.00000 -0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 -0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 -0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 -0.00000 0.00000 -0.00000 2.00156 A46 2.07270 0.00000 -0.00000 0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 0.00000 0.00000 -0.00000 0.00000 2.11215 A50 2.12185 0.00000 -0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 -0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 -0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 -0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 0.00000 -0.00000 0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 -0.00000 0.00000 2.25076 A60 2.06930 0.00000 -0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 0.00000 2.08622 A62 2.12766 -0.00000 -0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 0.00000 2.12618 A64 2.08067 -0.00000 -0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 -0.00000 0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 -0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 -0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 0.00000 -0.00000 0.00000 -0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 0.00000 2.09019 A76 2.10314 0.00000 -0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 -0.00000 0.00000 0.00000 2.10281 A80 2.08956 0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 -0.00000 0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 0.00000 2.09596 A84 3.14069 0.00000 -0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12071 0.00000 0.00000 -0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 -0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 -0.00000 0.00000 3.12487 D5 -2.84285 0.00000 -0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 -0.00000 0.00000 -0.00000 -0.75878 D7 1.35409 0.00000 -0.00000 0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 -0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 -0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 -0.00000 0.00000 0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 -0.00000 0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 D23 -3.12615 0.00000 -0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 -0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 -0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 -0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 -0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 -0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 -0.00000 -0.00000 -0.00000 -0.00000 1.23792 D32 -2.99483 -0.00000 -0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 0.00000 -0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83183 0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 -0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 -0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 -0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 -0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 -0.00000 0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 -0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 -0.00000 -0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 -0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 -0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 -0.00000 -0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 -0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 -0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 -0.00000 -0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 -0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 -0.00000 0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 -0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 -0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 -0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 -0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 -0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 -0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 -0.00000 0.00000 -0.00000 -3.12476 D87 3.12872 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00027 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D89 -2.95824 -0.00000 -0.00001 0.00000 -0.00001 -2.95824 D90 0.18621 -0.00000 -0.00001 0.00000 -0.00001 0.18621 D91 0.20052 -0.00000 -0.00001 0.00000 -0.00001 0.20051 D92 -2.93822 -0.00000 -0.00001 -0.00000 -0.00001 -2.93823 D93 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 -0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 -0.00000 0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00000 0.00000 -0.00000 0.02615 D103 0.00902 0.00000 -0.00000 0.00000 -0.00000 0.00902 D104 -3.11829 -0.00000 -0.00000 0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00753 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 -0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 0.00000 -0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 -0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 -0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.012109D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666339 2.622482 2 9 0 -3.555399 -0.966416 1.769292 3 9 0 -6.962336 -0.892108 -1.447339 4 8 0 -0.771058 0.250113 -1.225932 5 7 0 -2.107293 1.983594 0.748234 6 7 0 1.548478 -1.080828 0.259654 7 7 0 -1.831406 2.689224 -0.369655 8 7 0 -3.692643 3.487773 0.625292 9 7 0 8.589023 0.983210 -1.724640 10 6 0 -1.492580 -0.226751 -0.115882 11 6 0 -0.878225 -1.597554 0.293008 12 6 0 -1.353536 0.788751 1.046299 13 6 0 -2.971504 -0.419541 -0.464818 14 6 0 -0.803504 -2.546896 -0.904054 15 6 0 0.481442 -1.427267 0.908637 16 6 0 -3.932299 -0.775424 0.481622 17 6 0 -3.422677 -0.232972 -1.772411 18 6 0 2.645160 -0.978008 1.082925 19 6 0 -5.275447 -0.939935 0.183821 20 6 0 -4.760319 -0.388424 -2.123523 21 6 0 -3.225112 2.461876 1.316288 22 6 0 2.398284 -1.257579 2.404486 23 6 0 -5.667544 -0.739279 -1.133409 24 6 0 3.930256 -0.573914 0.500097 25 6 0 -2.810321 3.580033 -0.396348 26 6 0 5.129163 -0.655830 1.223959 27 6 0 3.962957 -0.088767 -0.816029 28 6 0 6.328587 -0.255198 0.657063 29 6 0 5.157644 0.313088 -1.393438 30 6 0 6.348410 0.233650 -0.657675 31 6 0 7.583539 0.646721 -1.246553 32 1 0 -1.543335 -2.020639 1.053516 33 1 0 -0.298608 1.051322 1.156151 34 1 0 -1.723742 0.385124 1.987500 35 1 0 -0.125566 -2.143511 -1.657501 36 1 0 -1.792199 -2.676834 -1.352167 37 1 0 -0.433339 -3.525583 -0.587637 38 1 0 -0.968635 1.203512 -1.299694 39 1 0 -2.689895 0.035181 -2.525501 40 1 0 -5.988764 -1.212174 0.953022 41 1 0 -5.102122 -0.241714 -3.142312 42 1 0 -3.647411 2.040613 2.217591 43 1 0 3.080203 -1.234540 3.243036 44 1 0 -2.879200 4.322348 -1.179236 45 1 0 5.130925 -1.048346 2.236129 46 1 0 3.033774 -0.031091 -1.373146 47 1 0 7.253807 -0.322588 1.220381 48 1 0 5.177857 0.690739 -2.410808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559708 4.266599 6.299652 0.000000 5 N 4.998812 3.441240 6.054886 2.947510 0.000000 6 N 2.562493 5.323688 8.682361 3.059185 4.795211 7 N 5.880281 4.572850 6.349314 2.794068 1.350446 8 N 7.090409 4.600801 5.845515 4.737630 2.188836 9 N 9.348665 12.786540 15.666477 9.401982 11.023931 10 C 3.819911 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595653 2.907152 6.364131 2.406750 1.443829 13 C 4.992136 2.373026 4.137077 2.422745 2.827262 14 C 3.952129 4.149412 6.400367 2.815656 4.995524 15 C 1.750866 4.153215 7.826036 2.989773 4.285003 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226159 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238443 9.935472 4.302284 5.609716 19 C 6.538955 2.339440 2.347034 4.867560 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876629 3.473829 5.731813 4.168592 1.341998 22 C 1.713969 5.994547 10.128738 5.049535 5.792115 23 C 7.491777 3.597001 1.341043 4.996301 4.861070 24 C 3.977937 7.602628 11.069883 5.075486 6.561586 25 C 7.021408 5.090711 6.192241 3.991888 2.086369 26 C 4.708572 8.707208 12.385314 6.452543 7.717459 27 C 4.964610 7.998739 10.972964 4.763797 6.602237 28 C 6.082430 9.971764 13.471556 7.362471 8.728378 29 C 6.284088 9.357196 12.179873 5.931402 7.756072 30 C 6.762602 10.267218 13.381586 7.142129 8.748588 31 C 8.187968 11.652188 14.628425 8.364032 9.983919 32 H 2.799623 2.381622 6.073996 3.308868 4.055259 33 H 3.260586 3.879935 7.413525 2.557238 2.075300 34 H 3.274407 2.286754 6.393146 3.354398 2.058640 35 H 4.394229 4.989210 6.953532 2.516415 5.171827 36 H 4.824115 3.972142 5.470341 3.102527 5.121577 37 H 3.893258 4.674581 7.092397 3.844133 5.910813 38 H 5.154291 4.562742 6.351210 0.976446 2.469632 39 H 6.420027 4.494167 4.502894 2.327446 3.853969 40 H 6.955487 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390486 42 H 5.764201 3.041655 5.746416 4.830854 2.129372 43 H 2.451573 6.802575 11.089160 6.083427 6.594735 44 H 7.967106 6.092790 6.628305 4.585798 3.127419 45 H 4.443003 8.699246 12.642757 6.964572 7.987383 46 H 4.885013 7.359820 10.033398 3.818048 5.915216 47 H 6.789381 10.842267 14.475490 8.408977 9.652543 48 H 7.107216 9.822890 12.280797 6.081750 8.045150 6 7 8 9 10 6 N 0.000000 7 N 5.102248 0.000000 8 N 6.962410 2.256502 0.000000 9 N 7.600457 10.645742 12.752817 0.000000 10 C 3.180960 2.946543 4.380332 10.280604 0.000000 11 C 2.481331 4.441188 5.821677 10.017986 1.556832 12 C 3.540595 2.417661 3.596303 10.323294 1.549594 13 C 4.625191 3.312597 4.120132 11.713268 1.531712 14 C 3.005892 5.362753 6.863181 10.067501 2.545410 15 C 1.296058 4.891707 6.454525 8.858748 2.527377 16 C 5.493765 4.140316 4.272345 12.835260 2.571047 17 C 5.436959 3.610969 4.434615 12.073206 2.543502 18 C 1.375158 5.966425 7.766619 6.859906 4.372918 19 C 6.825800 5.033741 4.722792 14.126721 3.861158 20 C 6.779371 4.596358 4.870403 13.425552 3.838605 21 C 6.037747 2.199207 1.322319 12.288511 3.504496 22 C 2.313810 6.415870 7.923591 7.771491 4.749071 23 C 7.357190 5.201337 4.986104 14.372412 4.327629 24 C 2.446966 6.678420 8.638377 5.392421 5.468738 25 C 6.415067 1.323831 1.353053 11.766601 4.038157 26 C 3.732534 7.885336 9.764841 4.832320 6.769546 27 C 2.823294 6.441361 8.571888 4.834790 5.502011 28 C 4.867139 8.735517 10.697471 3.509378 7.859320 29 C 4.207350 7.452582 9.616729 3.511855 6.793309 30 C 5.060503 8.545302 10.632876 2.592412 7.873158 31 C 6.455622 9.673777 11.778271 1.163095 9.187889 32 H 3.327577 4.928612 5.928364 10.927303 2.141985 33 H 2.959982 2.712984 4.211601 9.343103 2.162661 34 H 3.980187 3.297977 3.919007 10.976831 2.202735 35 H 2.758116 5.284294 7.046030 9.258778 2.814122 36 H 4.037985 5.455405 6.747178 11.013829 2.760630 37 H 3.259191 6.373848 7.828246 10.150123 3.496690 38 H 3.739737 1.953634 4.042727 9.569637 1.929140 39 H 5.192914 3.525425 4.780522 11.346987 2.703412 40 H 7.570207 5.852692 5.241095 14.983373 4.725388 41 H 7.517177 5.193804 5.485485 13.818744 4.710446 42 H 6.369786 3.226828 2.152147 12.899210 3.902478 43 H 3.357138 7.250611 8.661655 7.742307 5.762665 44 H 7.132253 2.102471 2.148145 11.956900 4.873165 45 H 4.091630 8.320673 10.051195 5.636786 7.076566 46 H 2.444194 5.663664 7.849895 5.658017 4.701794 47 H 5.835127 9.702594 11.605936 3.487271 8.848393 48 H 4.841716 7.569017 9.784022 3.491764 7.113593 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853254 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371767 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729934 4.799967 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396943 5.990150 5.387964 22 C 3.912727 4.484226 6.145716 4.781236 2.437343 23 C 5.070392 5.069188 2.796047 5.194128 6.515620 24 C 4.920591 5.483944 6.970594 5.317215 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132841 26 C 6.151603 6.644077 8.278200 6.580357 4.721849 27 C 5.190707 5.701175 6.951224 5.363702 4.109380 28 C 7.339796 7.762496 9.368955 7.652169 5.968764 29 C 6.551822 6.969507 8.214750 6.629803 5.495021 30 C 7.515408 7.907694 9.344766 7.677370 6.295498 31 C 8.888671 9.227603 10.637526 8.981035 7.706235 32 H 1.095328 2.815803 2.628406 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176905 2.610200 34 H 2.741754 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173320 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728330 39 H 3.727193 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667198 6.473932 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701963 6.235200 5.548602 43 H 4.950110 5.345783 7.143917 5.831278 3.498589 44 H 6.420019 4.446006 4.796293 7.181278 6.979341 45 H 6.339340 6.843891 8.563869 6.879233 4.850104 46 H 4.531403 5.076843 6.085993 4.612377 3.697329 47 H 8.283447 8.680537 10.363700 8.624443 6.868947 48 H 7.015914 7.390554 8.451727 6.966296 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417147 4.103815 6.807889 4.130215 4.723703 22 C 6.633713 7.237393 1.373183 7.994898 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865158 7.703645 1.467805 9.218404 9.079862 25 C 4.582540 4.099700 7.261285 5.181077 4.747028 26 C 9.092604 9.071439 2.508776 10.460330 10.444089 27 C 8.030595 7.448694 2.476563 9.331254 8.825808 28 C 10.275563 10.049377 3.777757 11.633849 11.432990 29 C 9.344933 8.606027 3.756578 10.625780 9.969510 30 C 10.392747 9.845532 4.267536 11.713217 11.222279 31 C 11.731309 11.053831 5.696824 13.035221 12.418190 32 H 2.754046 3.835823 4.316415 3.981576 4.806942 33 H 4.122584 4.470535 3.576215 5.447885 5.721538 34 H 2.914149 4.171972 4.665157 4.198053 5.169110 35 H 4.575885 3.812387 4.067586 5.600030 4.977795 36 H 3.399731 2.967747 5.339086 4.184387 3.826428 37 H 4.577053 4.602295 4.331059 5.543170 5.560888 38 H 3.984041 2.882580 4.847208 5.034264 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638076 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320364 4.597805 7.070785 3.958584 5.097457 43 H 7.550588 8.273166 2.218366 8.902947 9.538850 44 H 5.463950 4.625815 7.983088 5.940669 5.159618 45 H 9.235518 9.481420 2.741141 10.607370 10.829532 46 H 7.247093 6.471933 2.660819 8.502546 7.838280 47 H 11.219616 11.088378 4.657048 12.587207 12.470977 48 H 9.670095 8.673522 4.626602 10.893245 10.000724 21 22 23 24 25 21 C 0.000000 22 C 6.829429 0.000000 23 C 4.713161 8.822863 0.000000 24 C 7.815464 2.537919 9.737220 0.000000 25 C 2.086972 7.640466 5.231007 7.968329 0.000000 26 C 8.917541 3.035366 11.051381 1.402877 9.143486 27 C 7.919652 3.766436 9.657662 1.403077 7.714501 28 C 9.954408 4.416508 12.138669 2.424502 9.966861 29 C 9.068104 4.950282 10.879328 2.424610 8.669232 30 C 10.025659 5.215754 12.064661 2.800012 9.754431 31 C 11.255661 6.621429 13.323851 4.229328 10.833259 32 H 4.794826 4.236005 4.840828 5.688540 5.922405 33 H 3.252650 3.763321 6.105228 4.577673 3.887588 34 H 2.649063 4.456843 5.153439 5.924510 4.131686 35 H 6.297634 4.863582 5.741085 4.854746 6.446501 36 H 5.964917 5.804039 4.338234 6.371785 6.410814 37 H 6.875216 4.702630 5.954684 5.379263 7.495093 38 H 3.676756 5.577998 5.087419 5.513404 3.139378 39 H 4.575440 7.201774 3.376996 7.304220 4.136879 40 H 4.611765 8.511838 2.163332 9.949848 5.906653 41 H 5.541812 9.383764 2.145451 9.744811 5.234350 42 H 1.080808 6.889371 4.799786 8.197962 3.146937 43 H 7.558627 1.081069 9.793959 2.946647 8.433475 44 H 3.131877 8.475287 5.779016 8.553492 1.081059 45 H 9.109946 2.745806 11.316193 2.163446 9.561130 46 H 7.254075 4.022266 8.733380 2.146481 6.938861 47 H 10.842979 5.084528 13.140596 3.409980 10.914712 48 H 9.361521 5.891438 11.013602 3.410166 8.730239 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812781 6.127526 8.077198 7.505797 8.383891 33 H 5.690313 4.832208 6.773168 6.067625 6.938400 34 H 6.973441 6.357900 8.186579 7.667425 8.495854 35 H 6.174803 4.652534 7.111894 5.832402 6.968710 36 H 7.656770 6.333036 8.709104 7.565821 8.673104 37 H 6.516041 5.584916 7.613694 6.829626 7.754280 38 H 6.856320 5.120988 7.694556 6.191360 7.408911 39 H 8.699058 6.870087 9.567970 7.933641 9.231419 40 H 11.135135 10.169972 12.358015 11.492376 12.525598 41 H 11.131711 9.360055 12.045602 10.422531 11.726639 42 H 9.235062 8.464917 10.355025 9.672273 10.556927 43 H 2.934248 4.309067 4.265955 5.311102 5.296443 44 H 9.730955 8.148924 10.445538 8.983925 10.106347 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250148 3.316145 0.000000 34 H 9.856623 2.587000 1.779317 0.000000 35 H 8.208811 3.061827 4.260697 4.715315 0.000000 36 H 9.947946 2.505960 4.735147 4.531407 1.776323 37 H 9.061602 2.488038 4.899694 4.856965 1.774671 38 H 8.570445 4.032744 2.550152 3.470676 3.470065 39 H 10.370783 4.283731 4.506146 4.628508 3.475039 40 H 13.874475 4.519464 6.127198 4.670324 6.485315 41 H 12.857263 5.782258 6.574379 6.174249 5.530605 42 H 11.835433 4.719743 3.649635 2.548350 6.702733 43 H 6.631409 5.175814 4.582206 5.222793 5.926082 44 H 11.089801 6.855888 4.776306 5.183149 7.044045 45 H 4.584501 6.847603 5.920708 7.007361 6.632529 46 H 4.601720 5.549497 4.321311 5.839618 3.811116 47 H 2.670963 8.961079 7.676635 9.038015 8.127307 48 H 2.672964 8.032904 6.545601 8.189664 6.060260 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812267 0.000000 39 H 3.088299 4.639655 2.414608 0.000000 40 H 5.007024 6.211944 6.009323 4.953640 0.000000 41 H 4.482188 6.253615 4.750750 2.505188 4.301126 42 H 6.199943 7.012996 4.499764 5.237893 4.202582 43 H 6.851014 5.680485 6.555424 8.257253 9.353653 44 H 7.085197 8.241496 3.659495 4.497563 6.696779 45 H 7.966020 6.713523 7.401185 9.220215 11.194672 46 H 5.503671 4.984914 4.189143 5.838895 9.392135 47 H 9.694880 8.521755 8.734318 10.631878 13.275110 48 H 7.812999 7.251679 6.267127 7.895849 11.816508 41 42 43 44 45 41 H 0.000000 42 H 6.004479 0.000000 43 H 10.426351 7.552414 0.000000 44 H 5.442951 4.163520 9.270921 0.000000 45 H 11.588508 9.305976 2.292158 10.230893 0.000000 46 H 8.328691 7.862798 4.770701 7.345290 4.296478 47 H 13.103763 11.198916 4.726707 11.402255 2.462742 48 H 10.348069 10.056322 6.330309 8.923090 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631487 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4990838079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4447354237 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3483 797. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1459 484. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000261 -0.000000750 -0.000000538 2 9 0.000000194 -0.000000211 0.000000284 3 9 -0.000000258 0.000000895 0.000000784 4 8 -0.000000155 0.000000366 0.000000185 5 7 0.000000302 -0.000000055 0.000000823 6 7 -0.000000036 -0.000000205 -0.000000493 7 7 0.000000129 0.000000225 0.000001006 8 7 0.000000339 0.000000123 0.000001454 9 7 -0.000000135 -0.000000197 -0.000000976 10 6 -0.000000020 0.000000138 0.000000184 11 6 -0.000000052 -0.000000031 -0.000000282 12 6 0.000000217 -0.000000187 0.000000417 13 6 -0.000000075 0.000000338 0.000000334 14 6 -0.000000315 0.000000288 -0.000000538 15 6 0.000000014 -0.000000295 -0.000000422 16 6 0.000000011 0.000000159 0.000000383 17 6 -0.000000271 0.000000714 0.000000429 18 6 0.000000113 -0.000000496 -0.000000605 19 6 -0.000000044 0.000000338 0.000000518 20 6 -0.000000331 0.000000904 0.000000601 21 6 0.000000398 -0.000000129 0.000001124 22 6 0.000000254 -0.000000831 -0.000000664 23 6 -0.000000201 0.000000713 0.000000641 24 6 0.000000038 -0.000000436 -0.000000721 25 6 0.000000256 0.000000301 0.000001349 26 6 0.000000161 -0.000000725 -0.000000900 27 6 -0.000000084 -0.000000078 -0.000000597 28 6 0.000000100 -0.000000644 -0.000001043 29 6 -0.000000105 -0.000000033 -0.000000597 30 6 -0.000000021 -0.000000300 -0.000000869 31 6 -0.000000281 -0.000000314 -0.000000830 32 1 0.000000011 -0.000000175 -0.000000295 33 1 0.000000256 -0.000000295 0.000000333 34 1 0.000000327 -0.000000407 0.000000364 35 1 -0.000000387 0.000000434 -0.000000532 36 1 -0.000000386 0.000000478 -0.000000430 37 1 -0.000000339 0.000000176 -0.000000851 38 1 -0.000000084 0.000000397 0.000000478 39 1 -0.000000344 0.000000855 0.000000410 40 1 0.000000062 0.000000191 0.000000560 41 1 -0.000000458 0.000001198 0.000000687 42 1 0.000000479 -0.000000317 0.000001083 43 1 0.000000389 -0.000001096 -0.000000756 44 1 0.000000160 0.000000513 0.000001576 45 1 0.000000256 -0.000001005 -0.000000997 46 1 -0.000000192 0.000000130 -0.000000426 47 1 0.000000146 -0.000000896 -0.000001120 48 1 -0.000000295 0.000000233 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001576 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000020 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 96 Trust test= 0.00D+00 RLast= 1.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00158 0.00312 0.00366 0.00471 0.00542 Eigenvalues --- 0.00822 0.01009 0.01300 0.01399 0.01512 Eigenvalues --- 0.01815 0.01862 0.01896 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02173 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02240 0.02244 0.02254 0.02265 0.02347 Eigenvalues --- 0.02476 0.02501 0.02541 0.02826 0.03988 Eigenvalues --- 0.04744 0.04946 0.05086 0.05516 0.05650 Eigenvalues --- 0.05700 0.05702 0.05908 0.06568 0.06602 Eigenvalues --- 0.07520 0.07969 0.08322 0.09222 0.12433 Eigenvalues --- 0.14637 0.14973 0.15888 0.15935 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16012 Eigenvalues --- 0.16023 0.16087 0.16204 0.16556 0.16903 Eigenvalues --- 0.17425 0.19507 0.20388 0.21846 0.22266 Eigenvalues --- 0.22655 0.22818 0.23421 0.23866 0.24083 Eigenvalues --- 0.24570 0.24694 0.24813 0.24997 0.25037 Eigenvalues --- 0.25163 0.25503 0.25872 0.26246 0.27400 Eigenvalues --- 0.27902 0.28913 0.29593 0.31581 0.31937 Eigenvalues --- 0.32891 0.33155 0.34232 0.34437 0.34471 Eigenvalues --- 0.34520 0.34647 0.34736 0.34928 0.35321 Eigenvalues --- 0.35351 0.35391 0.35440 0.35478 0.35530 Eigenvalues --- 0.35571 0.35897 0.36011 0.36067 0.36242 Eigenvalues --- 0.37056 0.41121 0.41735 0.42419 0.42719 Eigenvalues --- 0.42879 0.44702 0.45336 0.45393 0.46031 Eigenvalues --- 0.46481 0.46729 0.47043 0.47447 0.47626 Eigenvalues --- 0.48269 0.49545 0.49688 0.50226 0.52292 Eigenvalues --- 0.52803 0.53833 0.55082 0.56267 0.60621 Eigenvalues --- 0.64526 0.65622 1.26625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-7.61638357D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57602848D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 -0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 -0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99483 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 0.00000 0.00000 -0.83183 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04498 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00000 1.88657 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92454 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01168 0.00000 0.00000 0.00000 0.00000 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12872 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95824 0.00000 0.00000 0.00004 0.00004 -2.95821 D90 0.18621 0.00000 0.00000 0.00004 0.00004 0.18624 D91 0.20051 0.00000 0.00000 0.00004 0.00004 0.20055 D92 -2.93823 0.00000 0.00000 0.00004 0.00004 -2.93819 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.730918D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666336 2.622486 2 9 0 -3.555398 -0.966407 1.769297 3 9 0 -6.962337 -0.892112 -1.447332 4 8 0 -0.771059 0.250105 -1.225936 5 7 0 -2.107290 1.983596 0.748223 6 7 0 1.548477 -1.080828 0.259656 7 7 0 -1.831401 2.689222 -0.369669 8 7 0 -3.692640 3.487775 0.625272 9 7 0 8.589020 0.983224 -1.724633 10 6 0 -1.492579 -0.226753 -0.115882 11 6 0 -0.878226 -1.597555 0.293014 12 6 0 -1.353533 0.788754 1.046293 13 6 0 -2.971504 -0.419544 -0.464816 14 6 0 -0.803506 -2.546902 -0.904045 15 6 0 0.481441 -1.427267 0.908641 16 6 0 -3.932299 -0.775421 0.481626 17 6 0 -3.422677 -0.232981 -1.772410 18 6 0 2.645160 -0.978009 1.082927 19 6 0 -5.275447 -0.939932 0.183827 20 6 0 -4.760320 -0.388434 -2.123521 21 6 0 -3.225110 2.461881 1.316274 22 6 0 2.398285 -1.257578 2.404488 23 6 0 -5.667544 -0.739283 -1.133404 24 6 0 3.930255 -0.573914 0.500098 25 6 0 -2.810316 3.580030 -0.396367 26 6 0 5.129168 -0.655872 1.223945 27 6 0 3.962949 -0.088724 -0.816012 28 6 0 6.328592 -0.255236 0.657050 29 6 0 5.157635 0.313136 -1.393420 30 6 0 6.348407 0.233657 -0.657671 31 6 0 7.583536 0.646732 -1.246547 32 1 0 -1.543336 -2.020636 1.053523 33 1 0 -0.298605 1.051324 1.156143 34 1 0 -1.723739 0.385132 1.987497 35 1 0 -0.125568 -2.143520 -1.657494 36 1 0 -1.792201 -2.676841 -1.352157 37 1 0 -0.433341 -3.525588 -0.587624 38 1 0 -0.968634 1.203504 -1.299701 39 1 0 -2.689896 0.035167 -2.525502 40 1 0 -5.988764 -1.212167 0.953030 41 1 0 -5.102124 -0.241729 -3.142309 42 1 0 -3.647410 2.040622 2.217578 43 1 0 3.080205 -1.234534 3.243037 44 1 0 -2.879194 4.322342 -1.179258 45 1 0 5.130935 -1.048426 2.236101 46 1 0 3.033761 -0.031017 -1.373118 47 1 0 7.253817 -0.322660 1.220356 48 1 0 5.177844 0.690821 -2.410777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559711 4.266599 6.299651 0.000000 5 N 4.998816 3.441239 6.054887 2.947509 0.000000 6 N 2.562494 5.323688 8.682360 3.059185 4.795209 7 N 5.880285 4.572850 6.349316 2.794067 1.350446 8 N 7.090414 4.600800 5.845513 4.737627 2.188837 9 N 9.348664 12.786536 15.666477 9.401980 11.023919 10 C 3.819913 2.890711 5.668661 1.407197 2.451569 11 C 2.841854 3.121701 6.367328 2.394272 3.813458 12 C 3.595657 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149414 6.400367 2.815655 4.995524 15 C 1.750866 4.153215 7.826036 2.989774 4.285003 16 C 5.223334 1.355221 3.593833 3.736430 3.318721 17 C 6.226159 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935471 4.302285 5.609716 19 C 6.538955 2.339440 2.347034 4.867559 4.347733 20 C 7.382438 4.115813 2.357923 4.138550 4.572965 21 C 5.876634 3.473827 5.731811 4.168591 1.341998 22 C 1.713969 5.994547 10.128738 5.049537 5.792118 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602626 11.069883 5.075486 6.561583 25 C 7.021412 5.090711 6.192242 3.991887 2.086369 26 C 4.708572 8.707212 12.385316 6.452549 7.717476 27 C 4.964608 7.998731 10.972961 4.763787 6.602207 28 C 6.082429 9.971767 13.471557 7.362476 8.728390 29 C 6.284086 9.357187 12.179871 5.931394 7.756043 30 C 6.762600 10.267214 13.381586 7.142128 8.748579 31 C 8.187966 11.652184 14.628424 8.364030 9.983908 32 H 2.799623 2.381623 6.073995 3.308868 4.055260 33 H 3.260590 3.879935 7.413525 2.557238 2.075300 34 H 3.274410 2.286754 6.393146 3.354398 2.058640 35 H 4.394228 4.989211 6.953532 2.516414 5.171826 36 H 4.824114 3.972144 5.470341 3.102527 5.121577 37 H 3.893256 4.674583 7.092397 3.844132 5.910813 38 H 5.154293 4.562742 6.351211 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327446 3.853970 40 H 6.955487 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390487 42 H 5.764206 3.041652 5.746411 4.830853 2.129372 43 H 2.451574 6.802576 11.089160 6.083429 6.594738 44 H 7.967110 6.092790 6.628307 4.585797 3.127420 45 H 4.443003 8.699254 12.642758 6.964582 7.987417 46 H 4.885011 7.359806 10.033393 3.818029 5.915163 47 H 6.789381 10.842273 14.475492 8.408985 9.652567 48 H 7.107214 9.822878 12.280794 6.081736 8.045105 6 7 8 9 10 6 N 0.000000 7 N 5.102245 0.000000 8 N 6.962407 2.256502 0.000000 9 N 7.600458 10.645728 12.752803 0.000000 10 C 3.180958 2.946543 4.380330 10.280601 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540593 2.417661 3.596303 10.323285 1.549594 13 C 4.625190 3.312599 4.120129 11.713266 1.531712 14 C 3.005893 5.362753 6.863179 10.067506 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493764 4.140317 4.272342 12.835257 2.571047 17 C 5.436958 3.610971 4.434612 12.073206 2.543502 18 C 1.375158 5.966424 7.766620 6.859905 4.372918 19 C 6.825800 5.033743 4.722790 14.126719 3.861158 20 C 6.779371 4.596360 4.870400 13.425552 3.838605 21 C 6.037745 2.199207 1.322319 12.288498 3.504495 22 C 2.313810 6.415873 7.923594 7.771488 4.749073 23 C 7.357189 5.201339 4.986101 14.372411 4.327629 24 C 2.446966 6.678416 8.638375 5.392420 5.468737 25 C 6.415064 1.323831 1.353053 11.766586 4.038156 26 C 3.732532 7.885353 9.764862 4.832320 6.769551 27 C 2.823298 6.441328 8.571854 4.834790 5.502002 28 C 4.867137 8.735530 10.697487 3.509377 7.859323 29 C 4.207353 7.452549 9.616695 3.511854 6.793301 30 C 5.060503 8.545292 10.632867 2.592412 7.873156 31 C 6.455622 9.673765 11.778259 1.163095 9.187886 32 H 3.327577 4.928612 5.928364 10.927303 2.141985 33 H 2.959979 2.712983 4.211601 9.343093 2.162661 34 H 3.980185 3.297977 3.919007 10.976822 2.202735 35 H 2.758116 5.284293 7.046027 9.258784 2.814122 36 H 4.037985 5.455405 6.747175 11.013834 2.760630 37 H 3.259192 6.373848 7.828244 10.150131 3.496690 38 H 3.739735 1.953634 4.042725 9.569631 1.929140 39 H 5.192914 3.525427 4.780520 11.346988 2.703412 40 H 7.570206 5.852694 5.241093 14.983370 4.725387 41 H 7.517177 5.193807 5.485482 13.818745 4.710446 42 H 6.369785 3.226828 2.152147 12.899199 3.902477 43 H 3.357138 7.250613 8.661659 7.742302 5.762666 44 H 7.132251 2.102471 2.148144 11.956884 4.873165 45 H 4.091624 8.320707 10.051236 5.636786 7.076574 46 H 2.444202 5.663604 7.849836 5.658016 4.701777 47 H 5.835124 9.702618 11.605966 3.487270 8.848400 48 H 4.841721 7.568966 9.783967 3.491764 7.113580 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601159 4.884311 18 C 3.663611 4.371766 5.852718 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396940 5.990149 5.387964 22 C 3.912727 4.484229 6.145717 4.781235 2.437344 23 C 5.070392 5.069188 2.796047 5.194128 6.515619 24 C 4.920591 5.483942 6.970593 5.317216 3.576232 25 C 5.569167 3.463338 4.003406 6.467173 6.132841 26 C 6.151600 6.644090 8.278204 6.580346 4.721847 27 C 5.190711 5.701152 6.951217 5.363719 4.109382 28 C 7.339793 7.762505 9.368958 7.652161 5.968763 29 C 6.551825 6.969485 8.214745 6.629819 5.495022 30 C 7.515408 7.907687 9.344764 7.677374 6.295498 31 C 8.888672 9.227595 10.637524 8.981040 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845614 1.092650 3.454757 4.176904 2.610200 34 H 2.741755 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173320 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728330 39 H 3.727192 3.887348 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473932 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960713 2.863730 3.701959 6.235198 5.548602 43 H 4.950111 5.345785 7.143918 5.831278 3.498589 44 H 6.420019 4.446006 4.796293 7.181277 6.979340 45 H 6.339333 6.843917 8.563875 6.879210 4.850099 46 H 4.531410 5.076803 6.085982 4.612409 3.697333 47 H 8.283444 8.680554 10.363705 8.624429 6.868944 48 H 7.015919 7.390522 8.451718 6.966321 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417144 4.103813 6.807890 4.130212 4.723701 22 C 6.633714 7.237394 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218403 9.079862 25 C 4.582540 4.099699 7.261285 5.181077 4.747029 26 C 9.092608 9.071441 2.508776 10.460333 10.444091 27 C 8.030589 7.448690 2.476563 9.331248 8.825805 28 C 10.275565 10.049380 3.777757 11.633851 11.432992 29 C 9.344926 8.606023 3.756578 10.625775 9.969508 30 C 10.392745 9.845531 4.267535 11.713216 11.222279 31 C 11.731307 11.053830 5.696823 13.035219 12.418190 32 H 2.754046 3.835822 4.316415 3.981576 4.806941 33 H 4.122584 4.470536 3.576214 5.447885 5.721538 34 H 2.914149 4.171972 4.665156 4.198053 5.169110 35 H 4.575885 3.812387 4.067586 5.600030 4.977794 36 H 3.399732 2.967746 5.339085 4.184388 3.826427 37 H 4.577054 4.602294 4.331058 5.543171 5.560888 38 H 3.984041 2.882581 4.847208 5.034264 4.194023 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320360 4.597802 7.070785 3.958580 5.097452 43 H 7.550588 8.273167 2.218366 8.902948 9.538851 44 H 5.463950 4.625816 7.983088 5.940670 5.159619 45 H 9.235524 9.481423 2.741139 10.607374 10.829534 46 H 7.247082 6.471925 2.660819 8.502537 7.838275 47 H 11.219621 11.088382 4.657047 12.587211 12.470980 48 H 9.670085 8.673516 4.626602 10.893237 10.000721 21 22 23 24 25 21 C 0.000000 22 C 6.829433 0.000000 23 C 4.713158 8.822863 0.000000 24 C 7.815462 2.537918 9.737219 0.000000 25 C 2.086972 7.640470 5.231008 7.968326 0.000000 26 C 8.917560 3.035368 11.051383 1.402877 9.143506 27 C 7.919622 3.766433 9.657659 1.403077 7.714466 28 C 9.954422 4.416508 12.138671 2.424502 9.966876 29 C 9.068073 4.950279 10.879325 2.424609 8.669196 30 C 10.025651 5.215752 12.064660 2.800011 9.754420 31 C 11.255650 6.621426 13.323850 4.229327 10.833246 32 H 4.794826 4.236005 4.840828 5.688540 5.922406 33 H 3.252651 3.763325 6.105228 4.577669 3.887587 34 H 2.649064 4.456844 5.153439 5.924507 4.131686 35 H 6.297632 4.863582 5.741085 4.854747 6.446498 36 H 5.964915 5.804038 4.338234 6.371786 6.410813 37 H 6.875215 4.702628 5.954684 5.379265 7.495092 38 H 3.676754 5.578000 5.087419 5.513403 3.139376 39 H 4.575438 7.201775 3.376996 7.304220 4.136879 40 H 4.611762 8.511838 2.163332 9.949847 5.906653 41 H 5.541809 9.383765 2.145451 9.744811 5.234350 42 H 1.080808 6.889375 4.799781 8.197960 3.146937 43 H 7.558631 1.081069 9.793959 2.946645 8.433477 44 H 3.131877 8.475290 5.779018 8.553489 1.081059 45 H 9.109984 2.745810 11.316196 2.163445 9.561170 46 H 7.254022 4.022262 8.733374 2.146481 6.938800 47 H 10.843006 5.084529 13.140599 3.409980 10.914741 48 H 9.361473 5.891433 11.013597 3.410165 8.730182 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812778 6.127530 8.077195 7.505800 8.383892 33 H 5.690329 4.832179 6.773178 6.067599 6.938392 34 H 6.973453 6.357879 8.186587 7.667405 8.495847 35 H 6.174791 4.652553 7.111886 5.832421 6.968714 36 H 7.656759 6.333052 8.709096 7.565836 8.673108 37 H 6.516023 5.584940 7.613682 6.829650 7.754285 38 H 6.856330 5.120968 7.694564 6.191342 7.408907 39 H 8.699060 6.870083 9.567972 7.933638 9.231420 40 H 11.135137 10.169967 12.358017 11.492371 12.525596 41 H 11.131713 9.360054 12.045604 10.422530 11.726640 42 H 9.235081 8.464889 10.355039 9.672246 10.556919 43 H 2.934252 4.309060 4.265955 5.311095 5.296438 44 H 9.730975 8.148888 10.445553 8.983887 10.106336 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250138 3.316146 0.000000 34 H 9.856615 2.587001 1.779317 0.000000 35 H 8.208817 3.061827 4.260696 4.715315 0.000000 36 H 9.947951 2.505960 4.735146 4.531408 1.776324 37 H 9.061608 2.488038 4.899694 4.856965 1.774671 38 H 8.570440 4.032745 2.550151 3.470676 3.470064 39 H 10.370783 4.283730 4.506146 4.628509 3.475038 40 H 13.874472 4.519463 6.127197 4.670323 6.485315 41 H 12.857264 5.782257 6.574380 6.174249 5.530605 42 H 11.835424 4.719743 3.649636 2.548351 6.702731 43 H 6.631404 5.175815 4.582209 5.222795 5.926082 44 H 11.089787 6.855888 4.776306 5.183149 7.044043 45 H 4.584501 6.847596 5.920740 7.007385 6.632506 46 H 4.601719 5.549503 4.321261 5.839583 3.811154 47 H 2.670963 8.961075 7.676656 9.038031 8.127292 48 H 2.672963 8.032909 6.545562 8.189634 6.060289 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088297 4.639654 2.414609 0.000000 40 H 5.007025 6.211945 6.009323 4.953640 0.000000 41 H 4.482187 6.253613 4.750751 2.505188 4.301126 42 H 6.199941 7.012995 4.499763 5.237890 4.202577 43 H 6.851014 5.680484 6.555425 8.257254 9.353653 44 H 7.085196 8.241495 3.659494 4.497563 6.696780 45 H 7.965999 6.713488 7.401204 9.220218 11.194676 46 H 5.503701 4.984959 4.189105 5.838888 9.392126 47 H 9.694866 8.521733 8.734332 10.631882 13.275113 48 H 7.813024 7.251716 6.267098 7.895845 11.816500 41 42 43 44 45 41 H 0.000000 42 H 6.004474 0.000000 43 H 10.426352 7.552418 0.000000 44 H 5.442952 4.163520 9.270923 0.000000 45 H 11.588509 9.306014 2.292171 10.230933 0.000000 46 H 8.328688 7.862750 4.770692 7.345227 4.296478 47 H 13.103765 11.198942 4.726711 11.402285 2.462743 48 H 10.348068 10.056278 6.330300 8.923029 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993046811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449562736 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1456. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1114. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000262 -0.000000782 -0.000000555 2 9 0.000000200 -0.000000210 0.000000254 3 9 -0.000000228 0.000000901 0.000000795 4 8 -0.000000112 0.000000365 0.000000208 5 7 0.000000321 -0.000000083 0.000000787 6 7 0.000000051 -0.000000138 -0.000000467 7 7 0.000000150 0.000000239 0.000000984 8 7 0.000000425 0.000000133 0.000001417 9 7 -0.000000140 -0.000000201 -0.000000975 10 6 0.000000017 0.000000115 0.000000142 11 6 -0.000000098 0.000000047 -0.000000256 12 6 0.000000242 -0.000000177 0.000000429 13 6 -0.000000083 0.000000333 0.000000359 14 6 -0.000000293 0.000000253 -0.000000549 15 6 -0.000000030 -0.000000333 -0.000000393 16 6 -0.000000030 0.000000138 0.000000408 17 6 -0.000000284 0.000000717 0.000000424 18 6 0.000000168 -0.000000495 -0.000000619 19 6 0.000000003 0.000000343 0.000000531 20 6 -0.000000338 0.000000898 0.000000612 21 6 0.000000333 -0.000000081 0.000001139 22 6 0.000000279 -0.000000797 -0.000000752 23 6 -0.000000251 0.000000710 0.000000612 24 6 -0.000000033 -0.000000453 -0.000000729 25 6 0.000000158 0.000000297 0.000001410 26 6 -0.000000003 -0.000000728 -0.000000911 27 6 -0.000000131 -0.000000151 -0.000000476 28 6 0.000000094 -0.000000727 -0.000000750 29 6 -0.000000385 -0.000000056 -0.000000732 30 6 -0.000000147 -0.000000338 -0.000000837 31 6 0.000000154 -0.000000170 -0.000001027 32 1 0.000000011 -0.000000162 -0.000000298 33 1 0.000000266 -0.000000310 0.000000340 34 1 0.000000317 -0.000000411 0.000000367 35 1 -0.000000389 0.000000436 -0.000000533 36 1 -0.000000396 0.000000477 -0.000000439 37 1 -0.000000342 0.000000169 -0.000000844 38 1 -0.000000104 0.000000414 0.000000466 39 1 -0.000000340 0.000000864 0.000000406 40 1 0.000000052 0.000000190 0.000000545 41 1 -0.000000457 0.000001202 0.000000690 42 1 0.000000476 -0.000000346 0.000001103 43 1 0.000000369 -0.000001108 -0.000000746 44 1 0.000000186 0.000000497 0.000001574 45 1 0.000000268 -0.000000950 -0.000000987 46 1 -0.000000158 0.000000097 -0.000000432 47 1 0.000000214 -0.000000851 -0.000001105 48 1 -0.000000245 0.000000222 -0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001574 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000044 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 97 DE= -8.64D-12 DEPred=-5.73D-12 R= 1.51D+00 Trust test= 1.51D+00 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00119 0.00335 0.00369 0.00483 0.00543 Eigenvalues --- 0.00825 0.01010 0.01325 0.01400 0.01512 Eigenvalues --- 0.01815 0.01863 0.01897 0.02043 0.02060 Eigenvalues --- 0.02121 0.02129 0.02144 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02240 0.02244 0.02254 0.02265 0.02348 Eigenvalues --- 0.02480 0.02502 0.02548 0.02827 0.03988 Eigenvalues --- 0.04749 0.04946 0.05091 0.05515 0.05650 Eigenvalues --- 0.05701 0.05705 0.05917 0.06579 0.06629 Eigenvalues --- 0.07523 0.07972 0.08331 0.09224 0.12443 Eigenvalues --- 0.14644 0.15037 0.15894 0.15939 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16009 0.16012 Eigenvalues --- 0.16025 0.16087 0.16209 0.16564 0.16903 Eigenvalues --- 0.17429 0.19506 0.20411 0.21868 0.22288 Eigenvalues --- 0.22682 0.22863 0.23432 0.23872 0.24089 Eigenvalues --- 0.24571 0.24692 0.24814 0.24997 0.25040 Eigenvalues --- 0.25167 0.25504 0.25874 0.26255 0.27407 Eigenvalues --- 0.27905 0.28927 0.29596 0.31605 0.31957 Eigenvalues --- 0.32889 0.33169 0.34234 0.34437 0.34472 Eigenvalues --- 0.34521 0.34647 0.34740 0.34931 0.35320 Eigenvalues --- 0.35351 0.35390 0.35438 0.35477 0.35531 Eigenvalues --- 0.35571 0.35899 0.36011 0.36082 0.36249 Eigenvalues --- 0.37058 0.41125 0.41767 0.42417 0.42767 Eigenvalues --- 0.42897 0.44737 0.45317 0.45410 0.46028 Eigenvalues --- 0.46489 0.46746 0.47058 0.47447 0.47630 Eigenvalues --- 0.48271 0.49571 0.49695 0.50253 0.52300 Eigenvalues --- 0.52806 0.53843 0.55097 0.56278 0.60649 Eigenvalues --- 0.64525 0.65661 1.26628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.44133934D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31953 0.68047 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 -0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 0.00000 -0.00000 0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 -0.00000 0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 0.00000 -0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 0.00000 -0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 -0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 -0.00000 0.00000 -0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 -0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 -0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 -0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 0.00000 2.83880 R21 2.06987 -0.00000 -0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 -0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 -0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 -0.00000 0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 -0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 -0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 -0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 -0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 -0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 -0.00000 0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 -0.00000 0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 -0.00000 0.00000 2.61996 R46 2.05023 -0.00000 -0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 -0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 -0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 0.00000 -0.00000 0.00000 0.00000 1.78977 A8 1.78944 0.00000 0.00000 -0.00000 0.00000 1.78944 A9 1.87888 0.00000 -0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 -0.00000 0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 -0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 0.00000 -0.00000 0.00000 -0.00000 1.92501 A19 1.91059 -0.00000 -0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 -0.00000 -0.00000 -0.00000 1.88478 A21 1.91841 0.00000 0.00000 -0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 -0.00000 0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 0.00000 -0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 -0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 0.00000 1.91917 A31 1.92875 0.00000 -0.00000 0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 -0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 -0.00000 0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 0.00000 1.89491 A36 1.98368 -0.00000 -0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 -0.00000 0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 -0.00000 0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 -0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 -0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 0.00000 2.05467 A44 2.09660 0.00000 -0.00000 0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 -0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 -0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 -0.00000 0.00000 2.11215 A50 2.12185 -0.00000 -0.00000 0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 -0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 -0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 -0.00000 0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 -0.00000 0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 -0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 -0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 -0.00000 0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 0.00000 2.08622 A62 2.12766 -0.00000 -0.00000 0.00000 -0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 -0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 -0.00000 0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 -0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 -0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 -0.00000 0.00000 -0.00000 2.07157 A74 2.10450 -0.00000 -0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 0.00000 2.09019 A76 2.10314 0.00000 -0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 -0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 -0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 0.00000 -0.00000 0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 -0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D3 -0.00480 -0.00000 -0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 -0.00000 0.00000 3.12487 D5 -2.84284 0.00000 -0.00000 0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 -0.00000 0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 -0.00000 0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 -0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 -0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 -0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 0.00000 -0.02250 D17 3.12512 0.00000 -0.00000 0.00000 -0.00000 3.12512 D18 -2.99059 -0.00000 -0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 -0.00000 0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 -0.00000 0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 -0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 D23 -3.12614 0.00000 -0.00000 0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 -0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 -0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 -0.00000 0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 -0.00000 0.00000 -0.00000 1.23792 D32 -2.99483 -0.00000 -0.00000 0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 -0.00000 0.00000 -0.00000 -2.98587 D34 -0.83183 0.00000 -0.00000 0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 -0.00000 0.00000 -0.00000 1.21861 D36 1.18900 0.00000 -0.00000 0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 -0.00000 0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 -0.00000 0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 -0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 -0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 -0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 -0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 -0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 -0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 -0.00000 -0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 -0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 -0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04855 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88657 -0.00000 -0.00000 0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 -0.00000 0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 -0.00000 0.00000 -0.00000 -2.23446 D66 0.92454 0.00000 -0.00000 0.00000 -0.00000 0.92454 D67 -0.14732 -0.00000 -0.00000 0.00000 -0.00000 -0.14732 D68 3.01168 0.00000 -0.00000 0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 -0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 -0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 -0.00000 0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 -0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 -0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 -0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 -0.00000 0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 -0.00000 0.00000 -0.00000 -3.12476 D87 3.12872 0.00000 0.00000 -0.00000 0.00000 3.12872 D88 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D89 -2.95821 -0.00000 -0.00003 -0.00000 -0.00003 -2.95823 D90 0.18624 -0.00000 -0.00003 -0.00000 -0.00003 0.18622 D91 0.20055 -0.00000 -0.00003 -0.00000 -0.00003 0.20052 D92 -2.93819 -0.00000 -0.00003 0.00000 -0.00003 -2.93821 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 -0.00000 0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00000 -0.00000 -0.00000 0.02616 D103 0.00902 0.00000 -0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 -0.00000 -0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 -0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 -0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 -0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12314 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D116 0.00011 0.00000 -0.00000 0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 -0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 -0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 -0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.428490D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666340 2.622483 2 9 0 -3.555399 -0.966413 1.769294 3 9 0 -6.962337 -0.892108 -1.447336 4 8 0 -0.771059 0.250109 -1.225934 5 7 0 -2.107291 1.983595 0.748230 6 7 0 1.548477 -1.080828 0.259655 7 7 0 -1.831404 2.689223 -0.369661 8 7 0 -3.692641 3.487774 0.625284 9 7 0 8.589021 0.983217 -1.724637 10 6 0 -1.492579 -0.226752 -0.115882 11 6 0 -0.878225 -1.597555 0.293010 12 6 0 -1.353534 0.788751 1.046297 13 6 0 -2.971504 -0.419542 -0.464817 14 6 0 -0.803505 -2.546899 -0.904051 15 6 0 0.481441 -1.427268 0.908638 16 6 0 -3.932299 -0.775423 0.481624 17 6 0 -3.422677 -0.232975 -1.772410 18 6 0 2.645160 -0.978009 1.082926 19 6 0 -5.275447 -0.939934 0.183824 20 6 0 -4.760320 -0.388427 -2.123522 21 6 0 -3.225110 2.461878 1.316283 22 6 0 2.398284 -1.257580 2.404487 23 6 0 -5.667544 -0.739280 -1.133407 24 6 0 3.930255 -0.573914 0.500098 25 6 0 -2.810318 3.580032 -0.396355 26 6 0 5.129164 -0.655844 1.223955 27 6 0 3.962954 -0.088753 -0.816023 28 6 0 6.328588 -0.255210 0.657059 29 6 0 5.157640 0.313105 -1.393432 30 6 0 6.348408 0.233654 -0.657673 31 6 0 7.583538 0.646726 -1.246550 32 1 0 -1.543336 -2.020638 1.053518 33 1 0 -0.298607 1.051322 1.156148 34 1 0 -1.723741 0.385127 1.987499 35 1 0 -0.125567 -2.143515 -1.657499 36 1 0 -1.792200 -2.676836 -1.352164 37 1 0 -0.433340 -3.525586 -0.587633 38 1 0 -0.968635 1.203509 -1.299697 39 1 0 -2.689895 0.035176 -2.525501 40 1 0 -5.988764 -1.212171 0.953025 41 1 0 -5.102123 -0.241719 -3.142310 42 1 0 -3.647410 2.040617 2.217586 43 1 0 3.080203 -1.234540 3.243036 44 1 0 -2.879197 4.322346 -1.179244 45 1 0 5.130928 -1.048372 2.236120 46 1 0 3.033769 -0.031067 -1.373137 47 1 0 7.253810 -0.322611 1.220373 48 1 0 5.177852 0.690767 -2.410798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559710 4.266599 6.299652 0.000000 5 N 4.998814 3.441240 6.054886 2.947509 0.000000 6 N 2.562494 5.323688 8.682361 3.059185 4.795209 7 N 5.880283 4.572850 6.349315 2.794067 1.350446 8 N 7.090411 4.600802 5.845514 4.737629 2.188837 9 N 9.348665 12.786538 15.666477 9.401981 11.023925 10 C 3.819912 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595655 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827262 14 C 3.952129 4.149413 6.400368 2.815655 4.995524 15 C 1.750866 4.153215 7.826036 2.989773 4.285003 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226159 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935472 4.302285 5.609715 19 C 6.538955 2.339440 2.347033 4.867560 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876631 3.473829 5.731812 4.168592 1.341998 22 C 1.713969 5.994546 10.128738 5.049536 5.792116 23 C 7.491777 3.597001 1.341043 4.996301 4.861070 24 C 3.977937 7.602627 11.069883 5.075485 6.561584 25 C 7.021410 5.090711 6.192242 3.991888 2.086369 26 C 4.708572 8.707209 12.385315 6.452545 7.717463 27 C 4.964609 7.998736 10.972963 4.763794 6.602226 28 C 6.082430 9.971764 13.471556 7.362472 8.728380 29 C 6.284087 9.357192 12.179873 5.931399 7.756061 30 C 6.762601 10.267216 13.381586 7.142128 8.748583 31 C 8.187967 11.652186 14.628424 8.364031 9.983914 32 H 2.799623 2.381622 6.073996 3.308868 4.055259 33 H 3.260588 3.879935 7.413525 2.557238 2.075300 34 H 3.274409 2.286754 6.393146 3.354398 2.058640 35 H 4.394229 4.989210 6.953532 2.516415 5.171827 36 H 4.824114 3.972143 5.470341 3.102527 5.121577 37 H 3.893257 4.674582 7.092397 3.844132 5.910813 38 H 5.154292 4.562742 6.351211 0.976446 2.469631 39 H 6.420027 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390486 42 H 5.764203 3.041654 5.746414 4.830854 2.129372 43 H 2.451573 6.802575 11.089160 6.083428 6.594736 44 H 7.967108 6.092790 6.628306 4.585797 3.127419 45 H 4.443003 8.699248 12.642757 6.964576 7.987393 46 H 4.885012 7.359815 10.033396 3.818042 5.915197 47 H 6.789381 10.842269 14.475491 8.408980 9.652550 48 H 7.107215 9.822886 12.280796 6.081745 8.045133 6 7 8 9 10 6 N 0.000000 7 N 5.102246 0.000000 8 N 6.962408 2.256502 0.000000 9 N 7.600457 10.645735 12.752810 0.000000 10 C 3.180959 2.946543 4.380331 10.280603 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540594 2.417661 3.596303 10.323289 1.549594 13 C 4.625191 3.312598 4.120131 11.713267 1.531712 14 C 3.005893 5.362753 6.863181 10.067503 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493764 4.140316 4.272344 12.835258 2.571047 17 C 5.436959 3.610970 4.434613 12.073206 2.543502 18 C 1.375158 5.966424 7.766619 6.859905 4.372918 19 C 6.825800 5.033742 4.722792 14.126720 3.861158 20 C 6.779371 4.596358 4.870401 13.425552 3.838605 21 C 6.037745 2.199207 1.322319 12.288504 3.504496 22 C 2.313810 6.415871 7.923592 7.771490 4.749072 23 C 7.357190 5.201338 4.986103 14.372411 4.327629 24 C 2.446966 6.678417 8.638375 5.392421 5.468738 25 C 6.415065 1.323831 1.353053 11.766594 4.038156 26 C 3.732534 7.885340 9.764846 4.832320 6.769547 27 C 2.823295 6.441348 8.571875 4.834790 5.502007 28 C 4.867139 8.735520 10.697475 3.509378 7.859320 29 C 4.207351 7.452569 9.616715 3.511855 6.793306 30 C 5.060503 8.545297 10.632871 2.592412 7.873157 31 C 6.455622 9.673771 11.778265 1.163095 9.187888 32 H 3.327577 4.928612 5.928364 10.927303 2.141985 33 H 2.959980 2.712983 4.211601 9.343098 2.162661 34 H 3.980186 3.297977 3.919007 10.976827 2.202735 35 H 2.758116 5.284294 7.046029 9.258780 2.814122 36 H 4.037985 5.455405 6.747177 11.013831 2.760630 37 H 3.259192 6.373848 7.828245 10.150127 3.496690 38 H 3.739736 1.953634 4.042726 9.569634 1.929140 39 H 5.192914 3.525425 4.780521 11.346988 2.703412 40 H 7.570206 5.852693 5.241095 14.983372 4.725388 41 H 7.517177 5.193805 5.485483 13.818745 4.710446 42 H 6.369785 3.226828 2.152147 12.899204 3.902478 43 H 3.357138 7.250612 8.661656 7.742305 5.762665 44 H 7.132252 2.102471 2.148144 11.956892 4.873165 45 H 4.091628 8.320683 10.051207 5.636786 7.076568 46 H 2.444197 5.663643 7.849874 5.658017 4.701788 47 H 5.835126 9.702600 11.605944 3.487271 8.848395 48 H 4.841717 7.568998 9.784002 3.491764 7.113588 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371766 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729934 4.799967 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396942 5.990150 5.387964 22 C 3.912727 4.484227 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483942 6.970594 5.317216 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132841 26 C 6.151602 6.644080 8.278201 6.580354 4.721848 27 C 5.190709 5.701166 6.951221 5.363708 4.109380 28 C 7.339795 7.762498 9.368956 7.652167 5.968764 29 C 6.551823 6.969499 8.214748 6.629809 5.495021 30 C 7.515408 7.907690 9.344765 7.677371 6.295498 31 C 8.888671 9.227599 10.637525 8.981037 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610200 34 H 2.741754 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173320 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728330 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473932 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701962 6.235200 5.548602 43 H 4.950110 5.345784 7.143918 5.831278 3.498589 44 H 6.420019 4.446006 4.796293 7.181278 6.979341 45 H 6.339337 6.843899 8.563871 6.879226 4.850103 46 H 4.531405 5.076829 6.085989 4.612388 3.697330 47 H 8.283446 8.680542 10.363701 8.624439 6.868946 48 H 7.015915 7.390542 8.451724 6.966304 6.128703 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417146 4.103814 6.807889 4.130214 4.723702 22 C 6.633713 7.237394 1.373183 7.994898 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865158 7.703645 1.467805 9.218403 9.079862 25 C 4.582540 4.099699 7.261284 5.181077 4.747028 26 C 9.092605 9.071439 2.508776 10.460331 10.444090 27 C 8.030593 7.448693 2.476563 9.331252 8.825807 28 C 10.275564 10.049378 3.777757 11.633849 11.432991 29 C 9.344930 8.606026 3.756578 10.625778 9.969510 30 C 10.392746 9.845532 4.267536 11.713216 11.222279 31 C 11.731308 11.053831 5.696823 13.035220 12.418190 32 H 2.754046 3.835823 4.316415 3.981576 4.806942 33 H 4.122584 4.470535 3.576214 5.447885 5.721538 34 H 2.914149 4.171972 4.665156 4.198053 5.169109 35 H 4.575885 3.812388 4.067587 5.600030 4.977795 36 H 3.399732 2.967747 5.339086 4.184388 3.826428 37 H 4.577053 4.602295 4.331059 5.543171 5.560888 38 H 3.984041 2.882580 4.847208 5.034264 4.194023 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320363 4.597804 7.070784 3.958583 5.097455 43 H 7.550588 8.273167 2.218366 8.902947 9.538850 44 H 5.463950 4.625815 7.983088 5.940670 5.159619 45 H 9.235520 9.481421 2.741140 10.607371 10.829533 46 H 7.247089 6.471931 2.660819 8.502543 7.838279 47 H 11.219617 11.088380 4.657048 12.587208 12.470978 48 H 9.670091 8.673520 4.626602 10.893242 10.000723 21 22 23 24 25 21 C 0.000000 22 C 6.829430 0.000000 23 C 4.713159 8.822863 0.000000 24 C 7.815462 2.537919 9.737219 0.000000 25 C 2.086972 7.640468 5.231008 7.968327 0.000000 26 C 8.917546 3.035367 11.051381 1.402877 9.143491 27 C 7.919641 3.766435 9.657661 1.403077 7.714488 28 C 9.954411 4.416508 12.138669 2.424502 9.966864 29 C 9.068092 4.950281 10.879327 2.424609 8.669218 30 C 10.025654 5.215754 12.064661 2.800011 9.754425 31 C 11.255655 6.621428 13.323850 4.229328 10.833253 32 H 4.794827 4.236005 4.840828 5.688540 5.922405 33 H 3.252651 3.763323 6.105228 4.577670 3.887588 34 H 2.649063 4.456843 5.153439 5.924508 4.131686 35 H 6.297633 4.863582 5.741085 4.854747 6.446500 36 H 5.964916 5.804039 4.338234 6.371785 6.410814 37 H 6.875216 4.702629 5.954684 5.379264 7.495093 38 H 3.676755 5.577999 5.087419 5.513403 3.139377 39 H 4.575439 7.201775 3.376996 7.304220 4.136879 40 H 4.611764 8.511837 2.163332 9.949847 5.906653 41 H 5.541810 9.383764 2.145451 9.744812 5.234350 42 H 1.080808 6.889372 4.799784 8.197960 3.146937 43 H 7.558629 1.081069 9.793959 2.946646 8.433476 44 H 3.131877 8.475288 5.779017 8.553490 1.081059 45 H 9.109958 2.745807 11.316194 2.163446 9.561142 46 H 7.254056 4.022265 8.733378 2.146481 6.938840 47 H 10.842986 5.084528 13.140597 3.409980 10.914720 48 H 9.361503 5.891436 11.013600 3.410166 8.730218 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812780 6.127528 8.077197 7.505798 8.383891 33 H 5.690317 4.832197 6.773170 6.067615 6.938396 34 H 6.973444 6.357892 8.186581 7.667417 8.495850 35 H 6.174799 4.652541 7.111892 5.832409 6.968711 36 H 7.656767 6.333042 8.709102 7.565826 8.673106 37 H 6.516036 5.584924 7.613691 6.829635 7.754282 38 H 6.856323 5.120981 7.694558 6.191353 7.408909 39 H 8.699059 6.870086 9.567971 7.933640 9.231420 40 H 11.135135 10.169970 12.358015 11.492374 12.525597 41 H 11.131712 9.360055 12.045603 10.422531 11.726639 42 H 9.235067 8.464906 10.355028 9.672262 10.556923 43 H 2.934250 4.309064 4.265955 5.311100 5.296441 44 H 9.730960 8.148911 10.445541 8.983910 10.106341 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250143 3.316146 0.000000 34 H 9.856619 2.587000 1.779317 0.000000 35 H 8.208814 3.061827 4.260696 4.715315 0.000000 36 H 9.947948 2.505960 4.735146 4.531407 1.776323 37 H 9.061605 2.488038 4.899694 4.856965 1.774671 38 H 8.570443 4.032744 2.550152 3.470676 3.470065 39 H 10.370783 4.283731 4.506146 4.628508 3.475040 40 H 13.874473 4.519463 6.127197 4.670323 6.485315 41 H 12.857264 5.782257 6.574380 6.174249 5.530606 42 H 11.835428 4.719743 3.649636 2.548351 6.702732 43 H 6.631408 5.175814 4.582207 5.222794 5.926082 44 H 11.089794 6.855888 4.776306 5.183149 7.044044 45 H 4.584501 6.847601 5.920718 7.007368 6.632522 46 H 4.601720 5.549499 4.321293 5.839605 3.811129 47 H 2.670963 8.961077 7.676641 9.038019 8.127302 48 H 2.672964 8.032906 6.545586 8.189653 6.060270 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088298 4.639655 2.414609 0.000000 40 H 5.007024 6.211944 6.009323 4.953640 0.000000 41 H 4.482189 6.253615 4.750751 2.505188 4.301126 42 H 6.199943 7.012996 4.499764 5.237891 4.202580 43 H 6.851014 5.680484 6.555425 8.257254 9.353653 44 H 7.085197 8.241495 3.659495 4.497563 6.696780 45 H 7.966014 6.713512 7.401191 9.220216 11.194673 46 H 5.503681 4.984929 4.189129 5.838893 9.392132 47 H 9.694876 8.521749 8.734322 10.631879 13.275110 48 H 7.813007 7.251692 6.267116 7.895848 11.816505 41 42 43 44 45 41 H 0.000000 42 H 6.004477 0.000000 43 H 10.426352 7.552416 0.000000 44 H 5.442951 4.163520 9.270922 0.000000 45 H 11.588509 9.305988 2.292162 10.230905 0.000000 46 H 8.328691 7.862781 4.770698 7.345268 4.296478 47 H 13.103764 11.198923 4.726708 11.402263 2.462742 48 H 10.348069 10.056306 6.330306 8.923067 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991797114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448313206 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2253. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 809 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2253. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 809 242. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000265 -0.000000756 -0.000000545 2 9 0.000000191 -0.000000207 0.000000258 3 9 -0.000000272 0.000000893 0.000000782 4 8 -0.000000151 0.000000386 0.000000192 5 7 0.000000312 -0.000000024 0.000000754 6 7 0.000000006 -0.000000186 -0.000000500 7 7 0.000000110 0.000000205 0.000001062 8 7 0.000000327 0.000000168 0.000001434 9 7 -0.000000146 -0.000000201 -0.000000970 10 6 -0.000000016 0.000000135 0.000000176 11 6 -0.000000069 -0.000000014 -0.000000272 12 6 0.000000211 -0.000000148 0.000000433 13 6 -0.000000100 0.000000324 0.000000325 14 6 -0.000000313 0.000000280 -0.000000540 15 6 -0.000000010 -0.000000306 -0.000000400 16 6 0.000000032 0.000000155 0.000000385 17 6 -0.000000256 0.000000712 0.000000457 18 6 0.000000111 -0.000000499 -0.000000593 19 6 -0.000000023 0.000000338 0.000000537 20 6 -0.000000319 0.000000906 0.000000596 21 6 0.000000432 -0.000000183 0.000001160 22 6 0.000000265 -0.000000821 -0.000000697 23 6 -0.000000211 0.000000716 0.000000628 24 6 -0.000000006 -0.000000445 -0.000000721 25 6 0.000000273 0.000000273 0.000001341 26 6 0.000000156 -0.000000724 -0.000000902 27 6 -0.000000089 -0.000000087 -0.000000582 28 6 0.000000107 -0.000000654 -0.000000999 29 6 -0.000000159 -0.000000034 -0.000000624 30 6 -0.000000067 -0.000000322 -0.000000832 31 6 -0.000000168 -0.000000276 -0.000000884 32 1 0.000000014 -0.000000172 -0.000000299 33 1 0.000000243 -0.000000303 0.000000335 34 1 0.000000329 -0.000000405 0.000000360 35 1 -0.000000387 0.000000435 -0.000000535 36 1 -0.000000387 0.000000479 -0.000000433 37 1 -0.000000339 0.000000171 -0.000000849 38 1 -0.000000080 0.000000391 0.000000465 39 1 -0.000000352 0.000000853 0.000000413 40 1 0.000000051 0.000000189 0.000000559 41 1 -0.000000460 0.000001199 0.000000687 42 1 0.000000468 -0.000000326 0.000001099 43 1 0.000000382 -0.000001102 -0.000000751 44 1 0.000000162 0.000000518 0.000001569 45 1 0.000000254 -0.000001000 -0.000000994 46 1 -0.000000188 0.000000125 -0.000000425 47 1 0.000000150 -0.000000890 -0.000001122 48 1 -0.000000285 0.000000233 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001569 RMS 0.000000540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000014 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 98 DE= -3.50D-11 DEPred=-1.43D-11 R= 2.45D+00 Trust test= 2.45D+00 RLast= 5.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00153 0.00314 0.00366 0.00465 0.00543 Eigenvalues --- 0.00820 0.01010 0.01296 0.01400 0.01512 Eigenvalues --- 0.01815 0.01862 0.01897 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02173 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02348 Eigenvalues --- 0.02477 0.02501 0.02544 0.02826 0.03988 Eigenvalues --- 0.04745 0.04945 0.05087 0.05519 0.05650 Eigenvalues --- 0.05701 0.05706 0.05910 0.06569 0.06606 Eigenvalues --- 0.07521 0.07974 0.08324 0.09221 0.12428 Eigenvalues --- 0.14638 0.14986 0.15886 0.15935 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16009 0.16013 Eigenvalues --- 0.16025 0.16086 0.16195 0.16554 0.16902 Eigenvalues --- 0.17431 0.19514 0.20382 0.21845 0.22266 Eigenvalues --- 0.22664 0.22818 0.23418 0.23866 0.24077 Eigenvalues --- 0.24569 0.24680 0.24814 0.24997 0.25037 Eigenvalues --- 0.25161 0.25500 0.25872 0.26260 0.27392 Eigenvalues --- 0.27902 0.28910 0.29595 0.31596 0.31947 Eigenvalues --- 0.32886 0.33156 0.34233 0.34437 0.34473 Eigenvalues --- 0.34521 0.34648 0.34738 0.34932 0.35322 Eigenvalues --- 0.35351 0.35392 0.35438 0.35477 0.35531 Eigenvalues --- 0.35571 0.35901 0.36013 0.36080 0.36242 Eigenvalues --- 0.37057 0.41174 0.41779 0.42407 0.42724 Eigenvalues --- 0.42885 0.44714 0.45320 0.45400 0.46006 Eigenvalues --- 0.46481 0.46715 0.47051 0.47445 0.47636 Eigenvalues --- 0.48264 0.49554 0.49693 0.50234 0.52299 Eigenvalues --- 0.52803 0.53843 0.55074 0.56270 0.60624 Eigenvalues --- 0.64530 0.65572 1.26610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.47460816D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52742631D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 -0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 -0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 -0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 -0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99483 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 0.00000 0.00000 -0.83183 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04498 -0.00000 0.00000 0.00000 0.00000 -3.04498 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00000 1.88657 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92454 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01168 -0.00000 0.00000 0.00000 0.00000 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12872 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95823 0.00000 0.00000 0.00002 0.00002 -2.95821 D90 0.18622 0.00000 0.00000 0.00002 0.00002 0.18624 D91 0.20052 0.00000 0.00000 0.00003 0.00003 0.20055 D92 -2.93821 0.00000 0.00000 0.00002 0.00002 -2.93819 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02616 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12314 0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.257574D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666338 2.622486 2 9 0 -3.555398 -0.966407 1.769296 3 9 0 -6.962337 -0.892112 -1.447332 4 8 0 -0.771059 0.250104 -1.225936 5 7 0 -2.107289 1.983596 0.748223 6 7 0 1.548477 -1.080828 0.259656 7 7 0 -1.831400 2.689222 -0.369669 8 7 0 -3.692639 3.487776 0.625272 9 7 0 8.589019 0.983226 -1.724633 10 6 0 -1.492579 -0.226753 -0.115882 11 6 0 -0.878226 -1.597556 0.293014 12 6 0 -1.353533 0.788754 1.046294 13 6 0 -2.971504 -0.419544 -0.464816 14 6 0 -0.803506 -2.546902 -0.904045 15 6 0 0.481441 -1.427267 0.908641 16 6 0 -3.932299 -0.775421 0.481626 17 6 0 -3.422677 -0.232981 -1.772409 18 6 0 2.645160 -0.978009 1.082927 19 6 0 -5.275447 -0.939933 0.183827 20 6 0 -4.760321 -0.388433 -2.123520 21 6 0 -3.225109 2.461881 1.316273 22 6 0 2.398285 -1.257580 2.404488 23 6 0 -5.667545 -0.739283 -1.133404 24 6 0 3.930255 -0.573914 0.500099 25 6 0 -2.810315 3.580031 -0.396367 26 6 0 5.129168 -0.655870 1.223946 27 6 0 3.962949 -0.088725 -0.816012 28 6 0 6.328592 -0.255234 0.657051 29 6 0 5.157635 0.313135 -1.393420 30 6 0 6.348407 0.233658 -0.657671 31 6 0 7.583536 0.646732 -1.246547 32 1 0 -1.543336 -2.020636 1.053523 33 1 0 -0.298605 1.051324 1.156144 34 1 0 -1.723740 0.385132 1.987497 35 1 0 -0.125568 -2.143520 -1.657494 36 1 0 -1.792201 -2.676841 -1.352157 37 1 0 -0.433341 -3.525588 -0.587624 38 1 0 -0.968634 1.203504 -1.299701 39 1 0 -2.689896 0.035168 -2.525501 40 1 0 -5.988764 -1.212167 0.953029 41 1 0 -5.102124 -0.241728 -3.142309 42 1 0 -3.647410 2.040623 2.217578 43 1 0 3.080205 -1.234537 3.243037 44 1 0 -2.879193 4.322342 -1.179258 45 1 0 5.130934 -1.048422 2.236102 46 1 0 3.033761 -0.031020 -1.373119 47 1 0 7.253816 -0.322656 1.220357 48 1 0 5.177843 0.690819 -2.410778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559711 4.266599 6.299651 0.000000 5 N 4.998817 3.441240 6.054887 2.947509 0.000000 6 N 2.562494 5.323687 8.682360 3.059184 4.795208 7 N 5.880285 4.572851 6.349317 2.794067 1.350446 8 N 7.090415 4.600801 5.845514 4.737627 2.188837 9 N 9.348664 12.786535 15.666476 9.401979 11.023918 10 C 3.819914 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595658 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149413 6.400367 2.815655 4.995524 15 C 1.750866 4.153215 7.826036 2.989774 4.285003 16 C 5.223334 1.355221 3.593833 3.736430 3.318722 17 C 6.226160 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935471 4.302285 5.609715 19 C 6.538955 2.339440 2.347034 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138550 4.572965 21 C 5.876635 3.473829 5.731811 4.168591 1.341998 22 C 1.713969 5.994547 10.128738 5.049537 5.792118 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602626 11.069883 5.075485 6.561582 25 C 7.021413 5.090712 6.192243 3.991887 2.086369 26 C 4.708572 8.707212 12.385315 6.452548 7.717474 27 C 4.964608 7.998731 10.972961 4.763787 6.602207 28 C 6.082429 9.971766 13.471557 7.362475 8.728388 29 C 6.284086 9.357187 12.179871 5.931393 7.756043 30 C 6.762600 10.267214 13.381586 7.142127 8.748578 31 C 8.187966 11.652184 14.628424 8.364029 9.983907 32 H 2.799623 2.381622 6.073995 3.308868 4.055260 33 H 3.260591 3.879935 7.413525 2.557238 2.075300 34 H 3.274412 2.286754 6.393146 3.354398 2.058640 35 H 4.394228 4.989211 6.953532 2.516414 5.171826 36 H 4.824113 3.972143 5.470341 3.102527 5.121577 37 H 3.893255 4.674583 7.092397 3.844132 5.910813 38 H 5.154294 4.562742 6.351211 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327446 3.853969 40 H 6.955487 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390487 42 H 5.764207 3.041653 5.746412 4.830853 2.129372 43 H 2.451574 6.802576 11.089160 6.083429 6.594738 44 H 7.967111 6.092791 6.628308 4.585796 3.127419 45 H 4.443003 8.699253 12.642758 6.964581 7.987415 46 H 4.885011 7.359806 10.033393 3.818029 5.915164 47 H 6.789381 10.842273 14.475492 8.408984 9.652565 48 H 7.107214 9.822878 12.280793 6.081736 8.045105 6 7 8 9 10 6 N 0.000000 7 N 5.102244 0.000000 8 N 6.962407 2.256502 0.000000 9 N 7.600458 10.645726 12.752801 0.000000 10 C 3.180958 2.946543 4.380330 10.280601 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540593 2.417661 3.596303 10.323284 1.549594 13 C 4.625190 3.312599 4.120130 11.713266 1.531712 14 C 3.005893 5.362753 6.863179 10.067506 2.545410 15 C 1.296058 4.891706 6.454524 8.858748 2.527377 16 C 5.493764 4.140317 4.272344 12.835257 2.571047 17 C 5.436958 3.610971 4.434612 12.073205 2.543502 18 C 1.375158 5.966424 7.766619 6.859905 4.372918 19 C 6.825799 5.033744 4.722791 14.126718 3.861158 20 C 6.779371 4.596360 4.870400 13.425551 3.838605 21 C 6.037744 2.199207 1.322319 12.288497 3.504495 22 C 2.313810 6.415873 7.923595 7.771489 4.749073 23 C 7.357189 5.201340 4.986102 14.372411 4.327629 24 C 2.446966 6.678415 8.638374 5.392420 5.468737 25 C 6.415063 1.323830 1.353053 11.766584 4.038156 26 C 3.732532 7.885351 9.764860 4.832320 6.769551 27 C 2.823297 6.441327 8.571854 4.834790 5.502001 28 C 4.867137 8.735528 10.697485 3.509378 7.859323 29 C 4.207353 7.452548 9.616694 3.511854 6.793300 30 C 5.060503 8.545290 10.632865 2.592412 7.873155 31 C 6.455622 9.673764 11.778257 1.163095 9.187886 32 H 3.327577 4.928612 5.928364 10.927303 2.141985 33 H 2.959979 2.712983 4.211601 9.343093 2.162661 34 H 3.980185 3.297977 3.919007 10.976822 2.202735 35 H 2.758117 5.284293 7.046028 9.258784 2.814122 36 H 4.037985 5.455405 6.747176 11.013834 2.760630 37 H 3.259193 6.373848 7.828244 10.150132 3.496690 38 H 3.739734 1.953634 4.042725 9.569630 1.929140 39 H 5.192914 3.525426 4.780519 11.346987 2.703412 40 H 7.570205 5.852695 5.241095 14.983370 4.725387 41 H 7.517177 5.193807 5.485482 13.818745 4.710446 42 H 6.369784 3.226828 2.152147 12.899198 3.902477 43 H 3.357138 7.250613 8.661659 7.742302 5.762666 44 H 7.132249 2.102471 2.148144 11.956881 4.873165 45 H 4.091624 8.320705 10.051234 5.636787 7.076574 46 H 2.444202 5.663605 7.849837 5.658016 4.701777 47 H 5.835124 9.702616 11.605964 3.487271 8.848399 48 H 4.841720 7.568965 9.783967 3.491764 7.113580 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601159 4.884311 18 C 3.663611 4.371766 5.852718 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396941 5.990149 5.387964 22 C 3.912727 4.484229 6.145717 4.781235 2.437344 23 C 5.070392 5.069188 2.796047 5.194128 6.515619 24 C 4.920591 5.483941 6.970593 5.317216 3.576232 25 C 5.569166 3.463338 4.003406 6.467173 6.132841 26 C 6.151600 6.644089 8.278203 6.580347 4.721847 27 C 5.190711 5.701152 6.951217 5.363718 4.109382 28 C 7.339793 7.762504 9.368957 7.652162 5.968763 29 C 6.551825 6.969485 8.214744 6.629819 5.495022 30 C 7.515408 7.907687 9.344763 7.677374 6.295498 31 C 8.888672 9.227594 10.637524 8.981040 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610200 34 H 2.741755 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173320 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413267 2.709762 3.774832 3.728330 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473931 41 H 5.610796 5.714737 3.426387 5.366728 6.999421 42 H 4.960713 2.863731 3.701960 6.235199 5.548602 43 H 4.950111 5.345785 7.143918 5.831278 3.498589 44 H 6.420019 4.446006 4.796293 7.181277 6.979340 45 H 6.339333 6.843915 8.563875 6.879211 4.850099 46 H 4.531409 5.076804 6.085982 4.612408 3.697333 47 H 8.283444 8.680553 10.363705 8.624430 6.868945 48 H 7.015919 7.390522 8.451718 6.966320 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417145 4.103813 6.807889 4.130213 4.723701 22 C 6.633714 7.237394 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218403 9.079861 25 C 4.582541 4.099699 7.261284 5.181078 4.747029 26 C 9.092607 9.071441 2.508776 10.460332 10.444091 27 C 8.030588 7.448690 2.476563 9.331248 8.825805 28 C 10.275565 10.049379 3.777756 11.633850 11.432991 29 C 9.344926 8.606023 3.756578 10.625774 9.969508 30 C 10.392745 9.845531 4.267535 11.713215 11.222278 31 C 11.731306 11.053830 5.696823 13.035218 12.418190 32 H 2.754046 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576214 5.447885 5.721538 34 H 2.914149 4.171972 4.665157 4.198053 5.169109 35 H 4.575885 3.812387 4.067586 5.600030 4.977795 36 H 3.399732 2.967746 5.339085 4.184388 3.826427 37 H 4.577053 4.602294 4.331058 5.543171 5.560888 38 H 3.984041 2.882581 4.847207 5.034265 4.194023 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320361 4.597802 7.070785 3.958581 5.097452 43 H 7.550588 8.273167 2.218366 8.902948 9.538851 44 H 5.463951 4.625816 7.983087 5.940671 5.159620 45 H 9.235524 9.481423 2.741139 10.607374 10.829534 46 H 7.247082 6.471925 2.660819 8.502537 7.838275 47 H 11.219621 11.088382 4.657047 12.587210 12.470979 48 H 9.670085 8.673516 4.626602 10.893237 10.000720 21 22 23 24 25 21 C 0.000000 22 C 6.829433 0.000000 23 C 4.713158 8.822863 0.000000 24 C 7.815461 2.537918 9.737219 0.000000 25 C 2.086972 7.640470 5.231008 7.968324 0.000000 26 C 8.917558 3.035368 11.051382 1.402877 9.143504 27 C 7.919622 3.766433 9.657658 1.403077 7.714465 28 C 9.954421 4.416508 12.138670 2.424502 9.966873 29 C 9.068073 4.950279 10.879324 2.424609 8.669195 30 C 10.025649 5.215752 12.064660 2.800011 9.754418 31 C 11.255648 6.621427 13.323850 4.229328 10.833244 32 H 4.794827 4.236005 4.840828 5.688540 5.922406 33 H 3.252651 3.763325 6.105228 4.577669 3.887587 34 H 2.649064 4.456845 5.153439 5.924507 4.131686 35 H 6.297632 4.863582 5.741085 4.854747 6.446498 36 H 5.964915 5.804038 4.338234 6.371786 6.410813 37 H 6.875215 4.702627 5.954684 5.379265 7.495092 38 H 3.676754 5.578001 5.087420 5.513402 3.139376 39 H 4.575437 7.201776 3.376996 7.304220 4.136878 40 H 4.611764 8.511838 2.163332 9.949846 5.906654 41 H 5.541809 9.383765 2.145451 9.744811 5.234350 42 H 1.080808 6.889376 4.799781 8.197960 3.146937 43 H 7.558632 1.081069 9.793959 2.946645 8.433478 44 H 3.131877 8.475290 5.779018 8.553487 1.081059 45 H 9.109982 2.745810 11.316195 2.163446 9.561167 46 H 7.254023 4.022262 8.733373 2.146481 6.938801 47 H 10.843004 5.084529 13.140599 3.409980 10.914738 48 H 9.361473 5.891433 11.013597 3.410165 8.730181 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812778 6.127530 8.077195 7.505800 8.383892 33 H 5.690328 4.832179 6.773177 6.067599 6.938391 34 H 6.973453 6.357880 8.186586 7.667405 8.495847 35 H 6.174792 4.652553 7.111886 5.832420 6.968714 36 H 7.656760 6.333051 8.709097 7.565836 8.673108 37 H 6.516024 5.584940 7.613683 6.829649 7.754285 38 H 6.856329 5.120968 7.694562 6.191341 7.408906 39 H 8.699060 6.870083 9.567972 7.933638 9.231419 40 H 11.135137 10.169966 12.358016 11.492370 12.525596 41 H 11.131713 9.360054 12.045604 10.422530 11.726639 42 H 9.235080 8.464889 10.355038 9.672245 10.556918 43 H 2.934252 4.309060 4.265955 5.311095 5.296438 44 H 9.730972 8.148887 10.445550 8.983886 10.106334 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250138 3.316146 0.000000 34 H 9.856615 2.587001 1.779317 0.000000 35 H 8.208817 3.061827 4.260696 4.715315 0.000000 36 H 9.947951 2.505960 4.735146 4.531408 1.776324 37 H 9.061609 2.488038 4.899694 4.856965 1.774671 38 H 8.570439 4.032745 2.550151 3.470676 3.470064 39 H 10.370782 4.283730 4.506146 4.628508 3.475039 40 H 13.874472 4.519463 6.127197 4.670323 6.485315 41 H 12.857264 5.782257 6.574380 6.174249 5.530605 42 H 11.835423 4.719743 3.649636 2.548351 6.702731 43 H 6.631405 5.175815 4.582209 5.222796 5.926081 44 H 11.089784 6.855888 4.776306 5.183149 7.044042 45 H 4.584501 6.847597 5.920738 7.007385 6.632507 46 H 4.601720 5.549503 4.321262 5.839584 3.811153 47 H 2.670963 8.961075 7.676654 9.038030 8.127293 48 H 2.672963 8.032909 6.545562 8.189635 6.060288 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088298 4.639654 2.414609 0.000000 40 H 5.007024 6.211944 6.009324 4.953640 0.000000 41 H 4.482188 6.253614 4.750752 2.505188 4.301126 42 H 6.199941 7.012995 4.499763 5.237889 4.202578 43 H 6.851014 5.680483 6.555426 8.257254 9.353653 44 H 7.085196 8.241495 3.659494 4.497562 6.696781 45 H 7.966000 6.713489 7.401203 9.220218 11.194676 46 H 5.503700 4.984958 4.189105 5.838888 9.392126 47 H 9.694867 8.521735 8.734331 10.631881 13.275113 48 H 7.813023 7.251715 6.267098 7.895844 11.816500 41 42 43 44 45 41 H 0.000000 42 H 6.004474 0.000000 43 H 10.426352 7.552419 0.000000 44 H 5.442952 4.163520 9.270923 0.000000 45 H 11.588509 9.306012 2.292171 10.230930 0.000000 46 H 8.328688 7.862751 4.770692 7.345227 4.296478 47 H 13.103765 11.198940 4.726711 11.402282 2.462743 48 H 10.348068 10.056279 6.330300 8.923028 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992941055 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449457017 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3483 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3054 365. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000256 -0.000000766 -0.000000539 2 9 0.000000203 -0.000000212 0.000000277 3 9 -0.000000204 0.000000904 0.000000800 4 8 -0.000000112 0.000000314 0.000000208 5 7 0.000000250 -0.000000136 0.000000957 6 7 -0.000000037 -0.000000167 -0.000000486 7 7 0.000000261 0.000000282 0.000000811 8 7 0.000000543 -0.000000023 0.000001455 9 7 -0.000000131 -0.000000199 -0.000000979 10 6 0.000000030 0.000000100 0.000000119 11 6 -0.000000084 0.000000026 -0.000000269 12 6 0.000000259 -0.000000256 0.000000406 13 6 -0.000000057 0.000000356 0.000000378 14 6 -0.000000290 0.000000267 -0.000000549 15 6 0.000000041 -0.000000310 -0.000000431 16 6 -0.000000058 0.000000141 0.000000408 17 6 -0.000000302 0.000000717 0.000000393 18 6 0.000000097 -0.000000491 -0.000000658 19 6 -0.000000008 0.000000346 0.000000512 20 6 -0.000000346 0.000000896 0.000000619 21 6 0.000000195 0.000000081 0.000001093 22 6 0.000000275 -0.000000831 -0.000000654 23 6 -0.000000257 0.000000706 0.000000624 24 6 0.000000052 -0.000000446 -0.000000703 25 6 0.000000024 0.000000371 0.000001485 26 6 0.000000099 -0.000000715 -0.000000901 27 6 -0.000000107 -0.000000117 -0.000000561 28 6 0.000000088 -0.000000657 -0.000000949 29 6 -0.000000162 -0.000000048 -0.000000646 30 6 -0.000000037 -0.000000304 -0.000000876 31 6 -0.000000172 -0.000000277 -0.000000876 32 1 0.000000003 -0.000000165 -0.000000291 33 1 0.000000302 -0.000000289 0.000000341 34 1 0.000000310 -0.000000410 0.000000374 35 1 -0.000000395 0.000000433 -0.000000525 36 1 -0.000000397 0.000000477 -0.000000438 37 1 -0.000000344 0.000000176 -0.000000845 38 1 -0.000000118 0.000000443 0.000000480 39 1 -0.000000330 0.000000866 0.000000402 40 1 0.000000061 0.000000193 0.000000542 41 1 -0.000000454 0.000001202 0.000000691 42 1 0.000000519 -0.000000336 0.000001053 43 1 0.000000381 -0.000001106 -0.000000739 44 1 0.000000204 0.000000479 0.000001574 45 1 0.000000253 -0.000000965 -0.000000994 46 1 -0.000000190 0.000000104 -0.000000430 47 1 0.000000165 -0.000000868 -0.000001111 48 1 -0.000000278 0.000000215 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001574 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000031 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 99 DE= -9.09D-12 DEPred=-2.26D-12 R= 4.03D+00 Trust test= 4.03D+00 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00132 0.00326 0.00367 0.00484 0.00544 Eigenvalues --- 0.00827 0.01009 0.01315 0.01400 0.01512 Eigenvalues --- 0.01815 0.01862 0.01896 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02347 Eigenvalues --- 0.02478 0.02502 0.02544 0.02827 0.03988 Eigenvalues --- 0.04746 0.04946 0.05084 0.05515 0.05650 Eigenvalues --- 0.05700 0.05706 0.05913 0.06576 0.06616 Eigenvalues --- 0.07522 0.07977 0.08328 0.09223 0.12436 Eigenvalues --- 0.14633 0.14998 0.15890 0.15939 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16013 Eigenvalues --- 0.16026 0.16085 0.16203 0.16560 0.16905 Eigenvalues --- 0.17424 0.19505 0.20392 0.21853 0.22279 Eigenvalues --- 0.22659 0.22845 0.23426 0.23864 0.24085 Eigenvalues --- 0.24567 0.24680 0.24814 0.24997 0.25041 Eigenvalues --- 0.25164 0.25502 0.25872 0.26264 0.27399 Eigenvalues --- 0.27903 0.28923 0.29596 0.31621 0.31954 Eigenvalues --- 0.32877 0.33173 0.34234 0.34437 0.34472 Eigenvalues --- 0.34519 0.34647 0.34739 0.34932 0.35322 Eigenvalues --- 0.35351 0.35389 0.35439 0.35479 0.35531 Eigenvalues --- 0.35571 0.35901 0.36015 0.36071 0.36247 Eigenvalues --- 0.37058 0.41154 0.41766 0.42411 0.42749 Eigenvalues --- 0.42894 0.44730 0.45302 0.45418 0.46032 Eigenvalues --- 0.46482 0.46720 0.47046 0.47445 0.47635 Eigenvalues --- 0.48250 0.49556 0.49703 0.50251 0.52255 Eigenvalues --- 0.52807 0.53832 0.55086 0.56273 0.60634 Eigenvalues --- 0.64520 0.65632 1.26584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.59197408D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31555171D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94198 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 -0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 -0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17762 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 0.00000 -0.00000 -0.00000 2.07269 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 -0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11032 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 -0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 0.00001 0.00001 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 -0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99483 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83183 0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 0.00000 0.00000 0.00000 0.00000 -3.04498 D49 0.08918 0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88657 -0.00000 0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92454 D67 -0.14732 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 0.00000 0.00000 0.00000 0.00000 3.01168 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12959 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 -0.00001 -0.00001 -3.12477 D87 3.12872 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95821 -0.00000 0.00000 -0.00007 -0.00007 -2.95827 D90 0.18624 -0.00000 0.00000 -0.00007 -0.00007 0.18618 D91 0.20055 -0.00000 0.00000 -0.00007 -0.00007 0.20048 D92 -2.93819 -0.00000 0.00000 -0.00007 -0.00007 -2.93826 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13129 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00001 0.00001 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.377445D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748106 -1.666350 2.622477 2 9 0 -3.555398 -0.966420 1.769290 3 9 0 -6.962337 -0.892098 -1.447338 4 8 0 -0.771058 0.250114 -1.225933 5 7 0 -2.107290 1.983591 0.748240 6 7 0 1.548477 -1.080828 0.259652 7 7 0 -1.831405 2.689225 -0.369649 8 7 0 -3.692640 3.487771 0.625302 9 7 0 8.589022 0.983211 -1.724641 10 6 0 -1.492579 -0.226752 -0.115883 11 6 0 -0.878225 -1.597556 0.293003 12 6 0 -1.353533 0.788747 1.046300 13 6 0 -2.971504 -0.419540 -0.464819 14 6 0 -0.803504 -2.546895 -0.904061 15 6 0 0.481441 -1.427272 0.908633 16 6 0 -3.932299 -0.775424 0.481621 17 6 0 -3.422677 -0.232966 -1.772411 18 6 0 2.645159 -0.978010 1.082924 19 6 0 -5.275447 -0.939932 0.183821 20 6 0 -4.760320 -0.388415 -2.123523 21 6 0 -3.225109 2.461872 1.316296 22 6 0 2.398282 -1.257587 2.404484 23 6 0 -5.667544 -0.739272 -1.133409 24 6 0 3.930255 -0.573914 0.500097 25 6 0 -2.810320 3.580033 -0.396338 26 6 0 5.129157 -0.655797 1.223971 27 6 0 3.962961 -0.088798 -0.816040 28 6 0 6.328581 -0.255165 0.657074 29 6 0 5.157648 0.313057 -1.393450 30 6 0 6.348409 0.233651 -0.657676 31 6 0 7.583538 0.646721 -1.246554 32 1 0 -1.543336 -2.020642 1.053510 33 1 0 -0.298605 1.051316 1.156152 34 1 0 -1.723739 0.385118 1.987501 35 1 0 -0.125566 -2.143509 -1.657507 36 1 0 -1.792199 -2.676830 -1.352176 37 1 0 -0.433341 -3.525584 -0.587646 38 1 0 -0.968635 1.203514 -1.299692 39 1 0 -2.689895 0.035188 -2.525500 40 1 0 -5.988764 -1.212173 0.953020 41 1 0 -5.102124 -0.241702 -3.142310 42 1 0 -3.647407 2.040607 2.217598 43 1 0 3.080201 -1.234553 3.243034 44 1 0 -2.879199 4.322350 -1.179224 45 1 0 5.130916 -1.048285 2.236152 46 1 0 3.033781 -0.031146 -1.373166 47 1 0 7.253797 -0.322530 1.220402 48 1 0 5.177865 0.690683 -2.410829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442744 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559709 4.266599 6.299652 0.000000 5 N 4.998812 3.441239 6.054885 2.947510 0.000000 6 N 2.562493 5.323687 8.682362 3.059185 4.795208 7 N 5.880282 4.572849 6.349312 2.794068 1.350446 8 N 7.090409 4.600800 5.845512 4.737630 2.188837 9 N 9.348667 12.786538 15.666476 9.401981 11.023928 10 C 3.819912 2.890711 5.668661 1.407197 2.451570 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595653 2.907152 6.364130 2.406750 1.443829 13 C 4.992136 2.373026 4.137077 2.422745 2.827262 14 C 3.952129 4.149413 6.400370 2.815656 4.995524 15 C 1.750865 4.153214 7.826037 2.989774 4.285002 16 C 5.223332 1.355221 3.593832 3.736430 3.318721 17 C 6.226159 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238441 9.935472 4.302284 5.609712 19 C 6.538954 2.339440 2.347033 4.867560 4.347732 20 C 7.382438 4.115813 2.357923 4.138551 4.572964 21 C 5.876629 3.473828 5.731811 4.168593 1.341998 22 C 1.713969 5.994544 10.128737 5.049535 5.792112 23 C 7.491777 3.597001 1.341043 4.996301 4.861069 24 C 3.977937 7.602626 11.069883 5.075485 6.561582 25 C 7.021408 5.090710 6.192238 3.991889 2.086369 26 C 4.708572 8.707202 12.385313 6.452538 7.717439 27 C 4.964611 7.998742 10.972966 4.763802 6.602251 28 C 6.082430 9.971758 13.471554 7.362466 8.728360 29 C 6.284089 9.357198 12.179874 5.931406 7.756084 30 C 6.762603 10.267216 13.381586 7.142128 8.748585 31 C 8.187969 11.652186 14.628424 8.364030 9.983916 32 H 2.799622 2.381621 6.073996 3.308868 4.055258 33 H 3.260586 3.879936 7.413524 2.557238 2.075300 34 H 3.274406 2.286755 6.393146 3.354398 2.058640 35 H 4.394228 4.989211 6.953535 2.516416 5.171828 36 H 4.824114 3.972143 5.470343 3.102526 5.121577 37 H 3.893257 4.674581 7.092398 3.844133 5.910813 38 H 5.154292 4.562741 6.351209 0.976446 2.469632 39 H 6.420027 4.494167 4.502894 2.327446 3.853969 40 H 6.955485 2.578364 2.609983 5.840426 5.031966 41 H 8.335921 5.200134 2.599296 4.761566 5.390486 42 H 5.764199 3.041654 5.746414 4.830854 2.129372 43 H 2.451572 6.802573 11.089159 6.083428 6.594734 44 H 7.967107 6.092789 6.628302 4.585798 3.127419 45 H 4.443003 8.699237 12.642755 6.964565 7.987351 46 H 4.885015 7.359827 10.033401 3.818061 5.915247 47 H 6.789381 10.842259 14.475487 8.408970 9.652517 48 H 7.107217 9.822895 12.280799 6.081757 8.045173 6 7 8 9 10 6 N 0.000000 7 N 5.102246 0.000000 8 N 6.962407 2.256502 0.000000 9 N 7.600457 10.645740 12.752815 0.000000 10 C 3.180958 2.946543 4.380332 10.280603 0.000000 11 C 2.481331 4.441188 5.821676 10.017985 1.556831 12 C 3.540592 2.417662 3.596303 10.323291 1.549594 13 C 4.625191 3.312597 4.120131 11.713267 1.531712 14 C 3.005894 5.362754 6.863181 10.067500 2.545411 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493764 4.140315 4.272343 12.835258 2.571047 17 C 5.436959 3.610968 4.434613 12.073205 2.543502 18 C 1.375158 5.966423 7.766616 6.859906 4.372917 19 C 6.825800 5.033740 4.722789 14.126720 3.861158 20 C 6.779372 4.596356 4.870400 13.425551 3.838605 21 C 6.037744 2.199207 1.322318 12.288508 3.504496 22 C 2.313810 6.415870 7.923588 7.771493 4.749070 23 C 7.357190 5.201335 4.986101 14.372411 4.327629 24 C 2.446966 6.678417 8.638373 5.392421 5.468737 25 C 6.415065 1.323831 1.353053 11.766600 4.038157 26 C 3.732537 7.885316 9.764818 4.832320 6.769540 27 C 2.823290 6.441378 8.571905 4.834790 5.502015 28 C 4.867141 8.735500 10.697451 3.509378 7.859314 29 C 4.207347 7.452596 9.616744 3.511855 6.793312 30 C 5.060503 8.545300 10.632873 2.592412 7.873157 31 C 6.455621 9.673775 11.778269 1.163095 9.187887 32 H 3.327577 4.928611 5.928363 10.927302 2.141985 33 H 2.959978 2.712984 4.211601 9.343100 2.162661 34 H 3.980183 3.297977 3.919007 10.976828 2.202735 35 H 2.758117 5.284296 7.046031 9.258775 2.814123 36 H 4.037986 5.455405 6.747178 11.013827 2.760630 37 H 3.259194 6.373849 7.828245 10.150124 3.496690 38 H 3.739736 1.953635 4.042727 9.569635 1.929140 39 H 5.192915 3.525424 4.780521 11.346987 2.703412 40 H 7.570206 5.852691 5.241093 14.983372 4.725388 41 H 7.517178 5.193803 5.485482 13.818743 4.710446 42 H 6.369783 3.226828 2.152147 12.899207 3.902478 43 H 3.357138 7.250612 8.661654 7.742311 5.762664 44 H 7.132252 2.102471 2.148144 11.956898 4.873165 45 H 4.091635 8.320642 10.051158 5.636785 7.076558 46 H 2.444188 5.663700 7.849930 5.658017 4.701804 47 H 5.835129 9.702567 11.605905 3.487271 8.848385 48 H 4.841712 7.569045 9.784051 3.491765 7.113599 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529638 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850288 2.488072 0.000000 16 C 3.168413 3.068473 1.394822 3.853256 4.482002 17 C 3.549969 3.642854 1.395767 3.601162 4.884312 18 C 3.663612 4.371763 5.852718 4.278176 2.216730 19 C 4.447466 4.371912 2.449428 4.874842 5.822767 20 C 4.729935 4.799967 2.439699 4.669317 6.144042 21 C 4.799370 2.524884 3.396942 5.990150 5.387963 22 C 3.912726 4.484224 6.145716 4.781236 2.437343 23 C 5.070393 5.069188 2.796047 5.194130 6.515620 24 C 4.920591 5.483940 6.970593 5.317217 3.576232 25 C 5.569167 3.463338 4.003405 6.467175 6.132841 26 C 6.151606 6.644061 8.278196 6.580368 4.721851 27 C 5.190704 5.701185 6.951227 5.363691 4.109378 28 C 7.339797 7.762482 9.368951 7.652177 5.968766 29 C 6.551819 6.969515 8.214753 6.629793 5.495019 30 C 7.515407 7.907691 9.344764 7.677369 6.295498 31 C 8.888670 9.227600 10.637525 8.981034 7.706235 32 H 1.095328 2.815802 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741753 1.088957 2.866751 4.219557 3.051480 35 H 2.160799 4.173320 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704251 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709760 3.774833 3.728331 39 H 3.727193 3.887348 2.128965 3.585344 4.897901 40 H 5.167374 5.049529 3.426718 5.667200 6.473932 41 H 5.610797 5.714736 3.426387 5.366731 6.999422 42 H 4.960712 2.863730 3.701962 6.235200 5.548600 43 H 4.950110 5.345782 7.143917 5.831278 3.498589 44 H 6.420019 4.446006 4.796292 7.181278 6.979341 45 H 6.339345 6.843867 8.563864 6.879252 4.850109 46 H 4.531397 5.076867 6.086000 4.612354 3.697325 47 H 8.283450 8.680517 10.363694 8.624456 6.868949 48 H 7.015909 7.390570 8.451731 6.966279 6.128699 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417145 4.103814 6.807886 4.130213 4.723702 22 C 6.633712 7.237393 1.373183 7.994896 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218403 9.079862 25 C 4.582539 4.099698 7.261283 5.181074 4.747026 26 C 9.092600 9.071436 2.508777 10.460327 10.444088 27 C 8.030598 7.448697 2.476563 9.331256 8.825810 28 C 10.275559 10.049375 3.777757 11.633845 11.432988 29 C 9.344935 8.606029 3.756578 10.625781 9.969512 30 C 10.392746 9.845531 4.267536 11.713216 11.222279 31 C 11.731308 11.053830 5.696824 13.035219 12.418190 32 H 2.754046 3.835823 4.316415 3.981576 4.806942 33 H 4.122584 4.470535 3.576210 5.447885 5.721538 34 H 2.914149 4.171972 4.665153 4.198053 5.169110 35 H 4.575887 3.812391 4.067587 5.600032 4.977799 36 H 3.399733 2.967748 5.339087 4.184390 3.826430 37 H 4.577053 4.602296 4.331062 5.543171 5.560890 38 H 3.984040 2.882579 4.847207 5.034263 4.194021 39 H 3.353124 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320363 4.597805 7.070780 3.958583 5.097456 43 H 7.550586 8.273167 2.218367 8.902945 9.538850 44 H 5.463948 4.625813 7.983086 5.940666 5.159616 45 H 9.235512 9.481417 2.741142 10.607365 10.829531 46 H 7.247100 6.471938 2.660819 8.502551 7.838284 47 H 11.219610 11.088375 4.657048 12.587202 12.470974 48 H 9.670099 8.673525 4.626602 10.893248 10.000726 21 22 23 24 25 21 C 0.000000 22 C 6.829426 0.000000 23 C 4.713159 8.822862 0.000000 24 C 7.815460 2.537920 9.737219 0.000000 25 C 2.086972 7.640465 5.231005 7.968326 0.000000 26 C 8.917520 3.035365 11.051379 1.402877 9.143465 27 C 7.919667 3.766439 9.657664 1.403077 7.714519 28 C 9.954389 4.416508 12.138667 2.424502 9.966842 29 C 9.068117 4.950285 10.879329 2.424610 8.669248 30 C 10.025656 5.215756 12.064660 2.800012 9.754429 31 C 11.255658 6.621431 13.323850 4.229328 10.833258 32 H 4.794825 4.236005 4.840828 5.688540 5.922404 33 H 3.252651 3.763319 6.105228 4.577668 3.887588 34 H 2.649063 4.456839 5.153439 5.924505 4.131686 35 H 6.297635 4.863582 5.741088 4.854747 6.446502 36 H 5.964917 5.804039 4.338236 6.371785 6.410814 37 H 6.875216 4.702631 5.954685 5.379266 7.495093 38 H 3.676756 5.577999 5.087418 5.513403 3.139378 39 H 4.575439 7.201775 3.376996 7.304221 4.136878 40 H 4.611763 8.511836 2.163332 9.949847 5.906650 41 H 5.541810 9.383764 2.145451 9.744812 5.234347 42 H 1.080808 6.889367 4.799784 8.197957 3.146937 43 H 7.558625 1.081069 9.793958 2.946649 8.433475 44 H 3.131877 8.475286 5.779013 8.553490 1.081059 45 H 9.109912 2.745802 11.316191 2.163446 9.561096 46 H 7.254106 4.022270 8.733384 2.146480 6.938900 47 H 10.842950 5.084526 13.140592 3.409980 10.914682 48 H 9.361546 5.891441 11.013604 3.410166 8.730270 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791125 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812784 6.127524 8.077200 7.505794 8.383891 33 H 5.690294 4.832220 6.773151 6.067635 6.938396 34 H 6.973426 6.357908 8.186566 7.667432 8.495850 35 H 6.174813 4.652521 7.111902 5.832391 6.968708 36 H 7.656780 6.333026 8.709111 7.565811 8.673103 37 H 6.516058 5.584902 7.613709 6.829615 7.754281 38 H 6.856310 5.120999 7.694546 6.191368 7.408910 39 H 8.699056 6.870089 9.567968 7.933642 9.231419 40 H 11.135131 10.169974 12.358012 11.492378 12.525597 41 H 11.131711 9.360057 12.045602 10.422532 11.726639 42 H 9.235041 8.464930 10.355006 9.672285 10.556923 43 H 2.934246 4.309072 4.265954 5.311108 5.296447 44 H 9.730933 8.148944 10.445518 8.983943 10.106345 45 H 1.085615 3.405967 2.134696 3.876593 3.391148 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410283 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250144 3.316145 0.000000 34 H 9.856620 2.586999 1.779317 0.000000 35 H 8.208809 3.061827 4.260696 4.715315 0.000000 36 H 9.947944 2.505961 4.735146 4.531407 1.776323 37 H 9.061602 2.488038 4.899694 4.856963 1.774671 38 H 8.570444 4.032744 2.550152 3.470676 3.470066 39 H 10.370782 4.283731 4.506146 4.628508 3.475043 40 H 13.874473 4.519464 6.127198 4.670324 6.485317 41 H 12.857263 5.782258 6.574379 6.174249 5.530609 42 H 11.835430 4.719742 3.649636 2.548350 6.702734 43 H 6.631413 5.175813 4.582206 5.222790 5.926081 44 H 11.089799 6.855887 4.776307 5.183149 7.044047 45 H 4.584500 6.847610 5.920678 7.007337 6.632548 46 H 4.601720 5.549492 4.321340 5.839637 3.811089 47 H 2.670963 8.961082 7.676612 9.037996 8.127319 48 H 2.672964 8.032899 6.545620 8.189678 6.060241 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812267 0.000000 39 H 3.088300 4.639657 2.414607 0.000000 40 H 5.007026 6.211944 6.009322 4.953640 0.000000 41 H 4.482191 6.253617 4.750749 2.505188 4.301125 42 H 6.199943 7.012995 4.499764 5.237892 4.202580 43 H 6.851014 5.680484 6.555426 8.257254 9.353651 44 H 7.085197 8.241496 3.659496 4.497561 6.696776 45 H 7.966039 6.713553 7.401170 9.220213 11.194667 46 H 5.503651 4.984884 4.189167 5.838900 9.392140 47 H 9.694892 8.521777 8.734304 10.631875 13.275104 48 H 7.812982 7.251657 6.267143 7.895852 11.816512 41 42 43 44 45 41 H 0.000000 42 H 6.004478 0.000000 43 H 10.426352 7.552411 0.000000 44 H 5.442948 4.163520 9.270921 0.000000 45 H 11.588508 9.305942 2.292148 10.230858 0.000000 46 H 8.328695 7.862826 4.770707 7.345331 4.296478 47 H 13.103761 11.198887 4.726705 11.402224 2.462741 48 H 10.348071 10.056345 6.330316 8.923124 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631487 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992047883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448564106 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3293. Iteration 1 A^-1*A deviation from orthogonality is 5.10D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000272 -0.000000737 -0.000000478 2 9 0.000000186 -0.000000213 0.000000295 3 9 -0.000000317 0.000000884 0.000000759 4 8 -0.000000201 0.000000409 0.000000162 5 7 0.000000283 -0.000000054 0.000000722 6 7 -0.000000031 -0.000000281 -0.000000496 7 7 0.000000097 0.000000181 0.000001148 8 7 0.000000244 0.000000210 0.000001425 9 7 -0.000000199 -0.000000214 -0.000000942 10 6 -0.000000062 0.000000218 0.000000217 11 6 0.000000007 -0.000000187 -0.000000284 12 6 0.000000196 -0.000000123 0.000000417 13 6 -0.000000099 0.000000301 0.000000354 14 6 -0.000000363 0.000000338 -0.000000499 15 6 0.000000004 -0.000000212 -0.000000471 16 6 0.000000114 0.000000182 0.000000325 17 6 -0.000000250 0.000000708 0.000000438 18 6 0.000000118 -0.000000478 -0.000000547 19 6 -0.000000100 0.000000332 0.000000493 20 6 -0.000000293 0.000000921 0.000000570 21 6 0.000000549 -0.000000204 0.000001167 22 6 0.000000233 -0.000000834 -0.000000701 23 6 -0.000000155 0.000000718 0.000000703 24 6 -0.000000004 -0.000000436 -0.000000718 25 6 0.000000358 0.000000238 0.000001288 26 6 0.000000198 -0.000000733 -0.000000893 27 6 -0.000000084 -0.000000063 -0.000000597 28 6 0.000000099 -0.000000661 -0.000001039 29 6 -0.000000165 -0.000000016 -0.000000632 30 6 -0.000000093 -0.000000336 -0.000000782 31 6 -0.000000110 -0.000000263 -0.000000923 32 1 0.000000004 -0.000000190 -0.000000293 33 1 0.000000202 -0.000000276 0.000000331 34 1 0.000000336 -0.000000399 0.000000363 35 1 -0.000000374 0.000000439 -0.000000551 36 1 -0.000000376 0.000000478 -0.000000429 37 1 -0.000000332 0.000000173 -0.000000866 38 1 -0.000000042 0.000000380 0.000000457 39 1 -0.000000365 0.000000845 0.000000421 40 1 0.000000066 0.000000186 0.000000586 41 1 -0.000000458 0.000001199 0.000000682 42 1 0.000000452 -0.000000332 0.000001108 43 1 0.000000397 -0.000001093 -0.000000770 44 1 0.000000134 0.000000543 0.000001564 45 1 0.000000259 -0.000001036 -0.000000997 46 1 -0.000000187 0.000000147 -0.000000438 47 1 0.000000149 -0.000000908 -0.000001111 48 1 -0.000000295 0.000000249 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001564 RMS 0.000000542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000042 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 100 DE= 1.96D-11 DEPred=-1.38D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00172 0.00310 0.00365 0.00466 0.00542 Eigenvalues --- 0.00822 0.01009 0.01292 0.01401 0.01512 Eigenvalues --- 0.01815 0.01860 0.01897 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02173 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02349 Eigenvalues --- 0.02476 0.02502 0.02544 0.02825 0.03988 Eigenvalues --- 0.04746 0.04945 0.05086 0.05516 0.05649 Eigenvalues --- 0.05701 0.05703 0.05909 0.06565 0.06599 Eigenvalues --- 0.07520 0.07972 0.08320 0.09223 0.12424 Eigenvalues --- 0.14635 0.14965 0.15883 0.15935 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16013 Eigenvalues --- 0.16020 0.16087 0.16200 0.16550 0.16904 Eigenvalues --- 0.17427 0.19518 0.20387 0.21835 0.22260 Eigenvalues --- 0.22648 0.22812 0.23415 0.23863 0.24075 Eigenvalues --- 0.24567 0.24678 0.24813 0.24997 0.25038 Eigenvalues --- 0.25161 0.25499 0.25871 0.26263 0.27405 Eigenvalues --- 0.27905 0.28909 0.29594 0.31588 0.31949 Eigenvalues --- 0.32887 0.33150 0.34232 0.34437 0.34472 Eigenvalues --- 0.34520 0.34650 0.34737 0.34932 0.35323 Eigenvalues --- 0.35351 0.35390 0.35439 0.35478 0.35531 Eigenvalues --- 0.35572 0.35901 0.36015 0.36069 0.36242 Eigenvalues --- 0.37057 0.41113 0.41753 0.42409 0.42704 Eigenvalues --- 0.42889 0.44714 0.45297 0.45396 0.46020 Eigenvalues --- 0.46481 0.46684 0.47048 0.47442 0.47633 Eigenvalues --- 0.48252 0.49546 0.49697 0.50235 0.52279 Eigenvalues --- 0.52804 0.53830 0.55072 0.56266 0.60600 Eigenvalues --- 0.64502 0.65599 1.26594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-3.89242980D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72054260D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94198 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86159 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95711 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17762 -0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07269 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11032 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00001 -0.00001 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00001 -0.00001 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00001 -0.00001 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00001 -0.00001 -0.20051 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04498 -0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92454 -0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01168 -0.00000 0.00000 0.00000 0.00000 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12959 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00113 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12477 -0.00000 0.00000 0.00001 0.00001 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95827 0.00000 0.00000 0.00008 0.00008 -2.95819 D90 0.18618 0.00000 0.00000 0.00008 0.00008 0.18626 D91 0.20048 0.00000 0.00000 0.00009 0.00009 0.20056 D92 -2.93826 0.00000 0.00000 0.00009 0.00009 -2.93817 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13129 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00001 -0.00001 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000324 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.854304D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666336 2.622487 2 9 0 -3.555398 -0.966403 1.769299 3 9 0 -6.962338 -0.892114 -1.447328 4 8 0 -0.771059 0.250102 -1.225937 5 7 0 -2.107288 1.983598 0.748219 6 7 0 1.548477 -1.080829 0.259657 7 7 0 -1.831399 2.689221 -0.369675 8 7 0 -3.692639 3.487775 0.625262 9 7 0 8.589018 0.983231 -1.724630 10 6 0 -1.492579 -0.226754 -0.115882 11 6 0 -0.878226 -1.597556 0.293016 12 6 0 -1.353532 0.788755 1.046291 13 6 0 -2.971504 -0.419545 -0.464815 14 6 0 -0.803506 -2.546904 -0.904041 15 6 0 0.481441 -1.427266 0.908642 16 6 0 -3.932298 -0.775420 0.481628 17 6 0 -3.422678 -0.232984 -1.772409 18 6 0 2.645160 -0.978009 1.082927 19 6 0 -5.275447 -0.939931 0.183830 20 6 0 -4.760321 -0.388437 -2.123519 21 6 0 -3.225109 2.461882 1.316267 22 6 0 2.398285 -1.257579 2.404489 23 6 0 -5.667545 -0.739284 -1.133401 24 6 0 3.930255 -0.573914 0.500099 25 6 0 -2.810314 3.580029 -0.396376 26 6 0 5.129170 -0.655888 1.223940 27 6 0 3.962946 -0.088707 -0.816005 28 6 0 6.328594 -0.255251 0.657046 29 6 0 5.157632 0.313155 -1.393412 30 6 0 6.348406 0.233660 -0.657669 31 6 0 7.583535 0.646736 -1.246545 32 1 0 -1.543337 -2.020635 1.053526 33 1 0 -0.298604 1.051325 1.156140 34 1 0 -1.723738 0.385136 1.987496 35 1 0 -0.125568 -2.143523 -1.657491 36 1 0 -1.792201 -2.676843 -1.352154 37 1 0 -0.433342 -3.525590 -0.587619 38 1 0 -0.968633 1.203501 -1.299704 39 1 0 -2.689897 0.035162 -2.525502 40 1 0 -5.988763 -1.212164 0.953034 41 1 0 -5.102125 -0.241734 -3.142308 42 1 0 -3.647410 2.040626 2.217572 43 1 0 3.080206 -1.234534 3.243037 44 1 0 -2.879192 4.322339 -1.179268 45 1 0 5.130939 -1.048457 2.236090 46 1 0 3.033756 -0.030989 -1.373107 47 1 0 7.253821 -0.322687 1.220346 48 1 0 5.177838 0.690853 -2.410765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559712 4.266599 6.299651 0.000000 5 N 4.998818 3.441240 6.054887 2.947509 0.000000 6 N 2.562494 5.323687 8.682360 3.059185 4.795207 7 N 5.880286 4.572851 6.349318 2.794067 1.350446 8 N 7.090416 4.600800 5.845510 4.737626 2.188837 9 N 9.348663 12.786534 15.666477 9.401979 11.023913 10 C 3.819914 2.890711 5.668661 1.407198 2.451569 11 C 2.841854 3.121701 6.367328 2.394272 3.813458 12 C 3.595659 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952127 4.149414 6.400368 2.815654 4.995524 15 C 1.750866 4.153214 7.826036 2.989774 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318722 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238442 9.935471 4.302286 5.609715 19 C 6.538955 2.339440 2.347033 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138550 4.572966 21 C 5.876637 3.473827 5.731808 4.168590 1.341998 22 C 1.713969 5.994547 10.128738 5.049538 5.792119 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602625 11.069883 5.075486 6.561581 25 C 7.021414 5.090711 6.192242 3.991886 2.086369 26 C 4.708572 8.707213 12.385316 6.452551 7.717482 27 C 4.964607 7.998727 10.972960 4.763784 6.602195 28 C 6.082429 9.971767 13.471558 7.362478 8.728394 29 C 6.284085 9.357184 12.179870 5.931391 7.756031 30 C 6.762599 10.267213 13.381586 7.142127 8.748575 31 C 8.187965 11.652182 14.628424 8.364029 9.983903 32 H 2.799623 2.381623 6.073995 3.308868 4.055260 33 H 3.260593 3.879935 7.413525 2.557238 2.075299 34 H 3.274412 2.286754 6.393146 3.354398 2.058640 35 H 4.394228 4.989211 6.953533 2.516414 5.171826 36 H 4.824113 3.972145 5.470341 3.102526 5.121577 37 H 3.893255 4.674584 7.092397 3.844132 5.910813 38 H 5.154295 4.562742 6.351212 0.976446 2.469630 39 H 6.420028 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390487 42 H 5.764209 3.041650 5.746408 4.830852 2.129372 43 H 2.451574 6.802576 11.089160 6.083430 6.594739 44 H 7.967112 6.092790 6.628307 4.585795 3.127420 45 H 4.443003 8.699256 12.642759 6.964586 7.987430 46 H 4.885010 7.359800 10.033391 3.818021 5.915142 47 H 6.789381 10.842275 14.475493 8.408988 9.652575 48 H 7.107213 9.822873 12.280793 6.081731 8.045087 6 7 8 9 10 6 N 0.000000 7 N 5.102244 0.000000 8 N 6.962406 2.256502 0.000000 9 N 7.600458 10.645722 12.752797 0.000000 10 C 3.180958 2.946544 4.380329 10.280600 0.000000 11 C 2.481331 4.441188 5.821675 10.017987 1.556832 12 C 3.540592 2.417661 3.596302 10.323281 1.549594 13 C 4.625190 3.312600 4.120127 11.713265 1.531712 14 C 3.005893 5.362753 6.863178 10.067508 2.545410 15 C 1.296058 4.891706 6.454524 8.858748 2.527377 16 C 5.493764 4.140318 4.272341 12.835256 2.571047 17 C 5.436958 3.610972 4.434609 12.073206 2.543502 18 C 1.375158 5.966423 7.766620 6.859904 4.372918 19 C 6.825799 5.033744 4.722788 14.126718 3.861158 20 C 6.779371 4.596361 4.870397 13.425552 3.838605 21 C 6.037743 2.199207 1.322319 12.288493 3.504494 22 C 2.313810 6.415874 7.923597 7.771487 4.749073 23 C 7.357189 5.201341 4.986099 14.372411 4.327629 24 C 2.446966 6.678414 8.638373 5.392420 5.468737 25 C 6.415063 1.323831 1.353053 11.766580 4.038155 26 C 3.732530 7.885359 9.764870 4.832320 6.769553 27 C 2.823299 6.441314 8.571840 4.834790 5.501998 28 C 4.867137 8.735534 10.697493 3.509378 7.859324 29 C 4.207354 7.452535 9.616681 3.511854 6.793297 30 C 5.060503 8.545287 10.632862 2.592412 7.873155 31 C 6.455622 9.673759 11.778254 1.163095 9.187885 32 H 3.327578 4.928613 5.928363 10.927304 2.141985 33 H 2.959978 2.712982 4.211602 9.343088 2.162661 34 H 3.980184 3.297977 3.919007 10.976818 2.202735 35 H 2.758116 5.284293 7.046026 9.258786 2.814122 36 H 4.037985 5.455405 6.747173 11.013836 2.760630 37 H 3.259193 6.373848 7.828243 10.150135 3.496690 38 H 3.739734 1.953633 4.042723 9.569628 1.929141 39 H 5.192914 3.525427 4.780517 11.346988 2.703412 40 H 7.570205 5.852695 5.241092 14.983369 4.725388 41 H 7.517177 5.193808 5.485478 13.818746 4.710446 42 H 6.369784 3.226828 2.152147 12.899194 3.902475 43 H 3.357138 7.250614 8.661661 7.742300 5.762667 44 H 7.132249 2.102471 2.148144 11.956876 4.873164 45 H 4.091621 8.320720 10.051253 5.636787 7.076578 46 H 2.444205 5.663581 7.849813 5.658016 4.701770 47 H 5.835123 9.702627 11.605978 3.487270 8.848402 48 H 4.841722 7.568944 9.783945 3.491764 7.113575 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395767 3.601159 4.884311 18 C 3.663611 4.371766 5.852718 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799369 2.524884 3.396938 5.990148 5.387963 22 C 3.912727 4.484230 6.145718 4.781234 2.437344 23 C 5.070392 5.069188 2.796047 5.194128 6.515619 24 C 4.920590 5.483940 6.970593 5.317216 3.576232 25 C 5.569166 3.463338 4.003405 6.467172 6.132840 26 C 6.151599 6.644094 8.278205 6.580341 4.721846 27 C 5.190712 5.701142 6.951215 5.363725 4.109383 28 C 7.339792 7.762508 9.368959 7.652158 5.968762 29 C 6.551826 6.969476 8.214742 6.629825 5.495023 30 C 7.515408 7.907684 9.344763 7.677375 6.295498 31 C 8.888672 9.227591 10.637524 8.981041 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845614 1.092650 3.454757 4.176904 2.610200 34 H 2.741755 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173319 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774832 3.728330 39 H 3.727192 3.887348 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960712 2.863731 3.701957 6.235197 5.548602 43 H 4.950111 5.345786 7.143919 5.831278 3.498589 44 H 6.420018 4.446005 4.796293 7.181275 6.979340 45 H 6.339330 6.843926 8.563877 6.879200 4.850097 46 H 4.531412 5.076787 6.085977 4.612421 3.697335 47 H 8.283442 8.680560 10.363707 8.624423 6.868944 48 H 7.015921 7.390508 8.451715 6.966331 6.128706 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417143 4.103810 6.807890 4.130210 4.723698 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218402 9.079862 25 C 4.582540 4.099698 7.261284 5.181077 4.747028 26 C 9.092609 9.071442 2.508776 10.460333 10.444092 27 C 8.030586 7.448689 2.476563 9.331246 8.825804 28 C 10.275566 10.049381 3.777756 11.633851 11.432993 29 C 9.344924 8.606022 3.756578 10.625773 9.969507 30 C 10.392744 9.845531 4.267535 11.713215 11.222279 31 C 11.731306 11.053831 5.696823 13.035218 12.418191 32 H 2.754045 3.835822 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576214 5.447885 5.721538 34 H 2.914149 4.171973 4.665156 4.198053 5.169110 35 H 4.575886 3.812387 4.067586 5.600031 4.977795 36 H 3.399733 2.967745 5.339085 4.184389 3.826427 37 H 4.577054 4.602294 4.331058 5.543171 5.560887 38 H 3.984041 2.882581 4.847208 5.034265 4.194024 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320357 4.597799 7.070786 3.958577 5.097449 43 H 7.550588 8.273168 2.218366 8.902948 9.538851 44 H 5.463950 4.625815 7.983087 5.940670 5.159619 45 H 9.235526 9.481425 2.741139 10.607375 10.829535 46 H 7.247077 6.471923 2.660819 8.502534 7.838273 47 H 11.219623 11.088384 4.657047 12.587212 12.470981 48 H 9.670082 8.673514 4.626602 10.893234 10.000719 21 22 23 24 25 21 C 0.000000 22 C 6.829435 0.000000 23 C 4.713155 8.822863 0.000000 24 C 7.815461 2.537918 9.737219 0.000000 25 C 2.086972 7.640471 5.231007 7.968324 0.000000 26 C 8.917567 3.035368 11.051383 1.402877 9.143513 27 C 7.919610 3.766431 9.657657 1.403077 7.714451 28 C 9.954428 4.416508 12.138671 2.424502 9.966881 29 C 9.068061 4.950277 10.879324 2.424609 8.669182 30 C 10.025647 5.215751 12.064660 2.800011 9.754415 31 C 11.255645 6.621426 13.323850 4.229327 10.833240 32 H 4.794826 4.236005 4.840827 5.688540 5.922405 33 H 3.252652 3.763326 6.105228 4.577668 3.887587 34 H 2.649064 4.456845 5.153439 5.924505 4.131687 35 H 6.297631 4.863581 5.741086 4.854747 6.446497 36 H 5.964913 5.804038 4.338234 6.371786 6.410812 37 H 6.875214 4.702627 5.954684 5.379265 7.495091 38 H 3.676753 5.578002 5.087420 5.513402 3.139375 39 H 4.575435 7.201776 3.376996 7.304220 4.136878 40 H 4.611761 8.511837 2.163332 9.949846 5.906653 41 H 5.541806 9.383765 2.145451 9.744812 5.234349 42 H 1.080808 6.889378 4.799777 8.197959 3.146937 43 H 7.558633 1.081069 9.793959 2.946644 8.433479 44 H 3.131877 8.475291 5.779018 8.553486 1.081059 45 H 9.109999 2.745812 11.316196 2.163445 9.561185 46 H 7.254001 4.022260 8.733371 2.146481 6.938775 47 H 10.843016 5.084530 13.140600 3.409980 10.914752 48 H 9.361454 5.891431 11.013595 3.410165 8.730159 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127531 8.077194 7.505801 8.383892 33 H 5.690335 4.832167 6.773182 6.067588 6.938388 34 H 6.973457 6.357870 8.186589 7.667396 8.495844 35 H 6.174786 4.652560 7.111882 5.832427 6.968715 36 H 7.656755 6.333058 8.709093 7.565842 8.673109 37 H 6.516017 5.584950 7.613677 6.829659 7.754287 38 H 6.856334 5.120961 7.694567 6.191334 7.408905 39 H 8.699061 6.870082 9.567974 7.933637 9.231420 40 H 11.135137 10.169964 12.358017 11.492368 12.525595 41 H 11.131714 9.360054 12.045605 10.422531 11.726640 42 H 9.235088 8.464878 10.355045 9.672234 10.556916 43 H 2.934253 4.309057 4.265955 5.311092 5.296436 44 H 9.730982 8.148873 10.445559 8.983871 10.106331 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250134 3.316147 0.000000 34 H 9.856611 2.587002 1.779317 0.000000 35 H 8.208819 3.061827 4.260695 4.715315 0.000000 36 H 9.947953 2.505960 4.735146 4.531408 1.776324 37 H 9.061611 2.488038 4.899694 4.856966 1.774671 38 H 8.570437 4.032745 2.550151 3.470676 3.470064 39 H 10.370784 4.283730 4.506146 4.628509 3.475038 40 H 13.874471 4.519463 6.127197 4.670323 6.485316 41 H 12.857265 5.782256 6.574380 6.174249 5.530606 42 H 11.835420 4.719742 3.649637 2.548351 6.702730 43 H 6.631402 5.175815 4.582210 5.222796 5.926081 44 H 11.089780 6.855888 4.776305 5.183149 7.044041 45 H 4.584501 6.847593 5.920752 7.007395 6.632496 46 H 4.601719 5.549506 4.321240 5.839568 3.811169 47 H 2.670963 8.961073 7.676663 9.038036 8.127286 48 H 2.672963 8.032911 6.545546 8.189622 6.060300 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088296 4.639653 2.414610 0.000000 40 H 5.007026 6.211945 6.009324 4.953640 0.000000 41 H 4.482187 6.253613 4.750752 2.505188 4.301126 42 H 6.199939 7.012994 4.499761 5.237887 4.202575 43 H 6.851014 5.680483 6.555427 8.257255 9.353653 44 H 7.085194 8.241493 3.659493 4.497561 6.696780 45 H 7.965990 6.713474 7.401211 9.220219 11.194678 46 H 5.503712 4.984977 4.189089 5.838885 9.392122 47 H 9.694861 8.521725 8.734338 10.631884 13.275115 48 H 7.813033 7.251730 6.267086 7.895843 11.816497 41 42 43 44 45 41 H 0.000000 42 H 6.004471 0.000000 43 H 10.426353 7.552421 0.000000 44 H 5.442951 4.163520 9.270925 0.000000 45 H 11.588509 9.306029 2.292176 10.230948 0.000000 46 H 8.328688 7.862731 4.770689 7.345201 4.296477 47 H 13.103767 11.198953 4.726712 11.402296 2.462744 48 H 10.348068 10.056261 6.330296 8.923004 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864518 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4994176227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450692028 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3427 3153. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000308 -0.000000780 -0.000000557 2 9 0.000000209 -0.000000210 0.000000276 3 9 -0.000000229 0.000000904 0.000000795 4 8 -0.000000138 0.000000357 0.000000255 5 7 0.000000160 -0.000000005 0.000000754 6 7 -0.000000118 -0.000000141 -0.000000524 7 7 0.000000131 0.000000224 0.000001011 8 7 0.000000339 0.000000083 0.000001559 9 7 -0.000000143 -0.000000208 -0.000000975 10 6 -0.000000013 0.000000145 0.000000100 11 6 -0.000000112 0.000000069 -0.000000261 12 6 0.000000236 -0.000000186 0.000000430 13 6 -0.000000100 0.000000337 0.000000348 14 6 -0.000000273 0.000000258 -0.000000578 15 6 0.000000050 -0.000000340 -0.000000445 16 6 0.000000022 0.000000168 0.000000341 17 6 -0.000000264 0.000000710 0.000000474 18 6 0.000000138 -0.000000526 -0.000000596 19 6 -0.000000007 0.000000337 0.000000547 20 6 -0.000000291 0.000000904 0.000000603 21 6 0.000000408 -0.000000134 0.000001185 22 6 0.000000250 -0.000000826 -0.000000615 23 6 -0.000000281 0.000000702 0.000000611 24 6 0.000000093 -0.000000452 -0.000000681 25 6 0.000000320 0.000000273 0.000001295 26 6 0.000000105 -0.000000709 -0.000000885 27 6 -0.000000108 -0.000000120 -0.000000594 28 6 0.000000075 -0.000000634 -0.000000975 29 6 -0.000000094 -0.000000057 -0.000000645 30 6 -0.000000009 -0.000000288 -0.000000897 31 6 -0.000000220 -0.000000291 -0.000000850 32 1 0.000000018 -0.000000161 -0.000000288 33 1 0.000000293 -0.000000314 0.000000354 34 1 0.000000324 -0.000000410 0.000000349 35 1 -0.000000412 0.000000419 -0.000000507 36 1 -0.000000387 0.000000475 -0.000000434 37 1 -0.000000343 0.000000170 -0.000000844 38 1 -0.000000103 0.000000403 0.000000466 39 1 -0.000000355 0.000000864 0.000000412 40 1 0.000000047 0.000000191 0.000000546 41 1 -0.000000464 0.000001201 0.000000686 42 1 0.000000491 -0.000000323 0.000001049 43 1 0.000000362 -0.000001104 -0.000000755 44 1 0.000000169 0.000000529 0.000001553 45 1 0.000000252 -0.000000950 -0.000001003 46 1 -0.000000206 0.000000103 -0.000000431 47 1 0.000000153 -0.000000871 -0.000001112 48 1 -0.000000286 0.000000214 -0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001559 RMS 0.000000540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000032 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 101 DE= 1.05D-11 DEPred=-2.85D-11 R=-3.66D-01 Trust test=-3.66D-01 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 Eigenvalues --- 0.00131 0.00328 0.00367 0.00486 0.00543 Eigenvalues --- 0.00826 0.01010 0.01323 0.01402 0.01512 Eigenvalues --- 0.01815 0.01863 0.01897 0.02043 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02349 Eigenvalues --- 0.02479 0.02502 0.02549 0.02827 0.03987 Eigenvalues --- 0.04747 0.04947 0.05088 0.05514 0.05650 Eigenvalues --- 0.05701 0.05705 0.05913 0.06576 0.06615 Eigenvalues --- 0.07523 0.07976 0.08328 0.09223 0.12444 Eigenvalues --- 0.14650 0.14997 0.15896 0.15940 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16013 Eigenvalues --- 0.16021 0.16088 0.16214 0.16564 0.16905 Eigenvalues --- 0.17437 0.19511 0.20405 0.21861 0.22284 Eigenvalues --- 0.22666 0.22855 0.23433 0.23865 0.24092 Eigenvalues --- 0.24569 0.24701 0.24813 0.24996 0.25042 Eigenvalues --- 0.25166 0.25505 0.25872 0.26261 0.27408 Eigenvalues --- 0.27905 0.28924 0.29597 0.31614 0.31963 Eigenvalues --- 0.32903 0.33160 0.34236 0.34437 0.34472 Eigenvalues --- 0.34520 0.34648 0.34740 0.34932 0.35324 Eigenvalues --- 0.35352 0.35388 0.35441 0.35479 0.35531 Eigenvalues --- 0.35572 0.35902 0.36016 0.36072 0.36244 Eigenvalues --- 0.37063 0.41107 0.41749 0.42414 0.42745 Eigenvalues --- 0.42889 0.44737 0.45349 0.45397 0.46044 Eigenvalues --- 0.46480 0.46732 0.47038 0.47446 0.47631 Eigenvalues --- 0.48290 0.49573 0.49707 0.50247 0.52322 Eigenvalues --- 0.52813 0.53837 0.55104 0.56272 0.60607 Eigenvalues --- 0.64502 0.65677 1.26600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.53866885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54889 0.45111 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 -0.00000 0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 -0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 -0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 0.00000 0.00000 -0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 -0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 0.00000 2.19793 R16 2.94199 -0.00000 -0.00000 0.00000 -0.00000 2.94199 R17 2.92831 -0.00000 -0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 0.00000 2.83880 R21 2.06987 -0.00000 -0.00000 0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 -0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 -0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 -0.00000 0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 -0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 -0.00000 0.00000 2.62468 R35 2.04807 -0.00000 -0.00000 0.00000 -0.00000 2.04807 R36 2.62290 0.00000 -0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 -0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 -0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 -0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 0.00000 2.65094 R48 2.05094 -0.00000 -0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 -0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 -0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 -0.00000 0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 -0.00000 0.00000 0.00000 2.26842 A6 1.95711 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 -0.00000 0.00000 -0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 -0.00000 0.00000 1.90713 A14 1.91769 0.00000 -0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 -0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 0.00000 -0.00000 1.85755 A18 1.92501 0.00000 -0.00000 -0.00000 -0.00000 1.92501 A19 1.91059 -0.00000 -0.00000 0.00000 -0.00000 1.91059 A20 1.88478 0.00000 -0.00000 -0.00000 -0.00000 1.88478 A21 1.91841 0.00000 0.00000 -0.00000 0.00000 1.91841 A22 1.90278 0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 0.00000 0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 -0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 -0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 -0.00000 0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 -0.00000 0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 -0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 -0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 -0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 -0.00000 0.00000 -0.00000 2.08186 A40 2.04551 0.00000 0.00000 -0.00000 0.00000 2.04551 A41 2.15579 0.00000 -0.00000 0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 -0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 -0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 -0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 -0.00000 0.00000 2.11215 A50 2.12185 -0.00000 -0.00000 0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 -0.00000 0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 -0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 -0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 -0.00000 0.00000 0.00000 2.14068 A56 2.21432 0.00000 0.00000 -0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 -0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 -0.00000 0.00000 2.25076 A60 2.06930 0.00000 -0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 0.00000 2.08622 A62 2.12766 -0.00000 -0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 -0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 -0.00000 0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 -0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 -0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 -0.00000 0.00000 -0.00000 2.07157 A74 2.10450 0.00000 -0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 0.00000 2.09081 A79 2.10281 -0.00000 -0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 -0.00000 0.00000 0.00000 2.08956 A81 2.09392 -0.00000 -0.00000 0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 0.00000 2.09596 A84 3.14069 0.00000 -0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 -0.00000 0.00000 -3.12072 D3 -0.00480 -0.00000 -0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 -0.00000 0.00000 3.12487 D5 -2.84284 0.00000 -0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 -0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00001 -2.27057 D15 -0.20051 0.00000 0.00000 0.00000 0.00001 -0.20050 D16 -0.02250 -0.00000 -0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 -0.00000 -0.00000 -0.00000 3.12512 D18 -2.99059 -0.00000 -0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 -0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 -0.00000 0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 D23 -3.12614 0.00000 -0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 -0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 -0.00000 -0.00000 0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 -0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 -0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 -0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 -0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 -0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 -0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 -0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 -0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 -0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 -0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 -0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 -0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 0.00000 -0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 -0.00000 -0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 -0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 -0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 0.00000 0.00000 -0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 -0.00000 0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 -0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 -0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 -0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 -0.00000 -0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 0.00000 -0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 -0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 -0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 -0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 0.00000 0.01663 D75 0.00258 -0.00000 -0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 -0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 -0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 0.00000 -3.13572 D81 0.00113 0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 -0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 -0.00000 0.00000 -0.00000 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D89 -2.95819 -0.00000 -0.00004 0.00000 -0.00004 -2.95823 D90 0.18626 -0.00000 -0.00004 0.00000 -0.00004 0.18622 D91 0.20056 -0.00000 -0.00004 0.00000 -0.00004 0.20053 D92 -2.93817 -0.00000 -0.00004 0.00000 -0.00004 -2.93821 D93 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 -0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00000 -0.00000 -0.00000 0.02616 D103 0.00902 0.00000 -0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 -0.00000 0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 -0.00000 0.00000 3.12314 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 -0.00000 0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 -0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.709006D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666341 2.622483 2 9 0 -3.555399 -0.966412 1.769294 3 9 0 -6.962337 -0.892109 -1.447334 4 8 0 -0.771058 0.250108 -1.225935 5 7 0 -2.107290 1.983595 0.748229 6 7 0 1.548477 -1.080828 0.259655 7 7 0 -1.831403 2.689223 -0.369663 8 7 0 -3.692639 3.487775 0.625282 9 7 0 8.589020 0.983220 -1.724636 10 6 0 -1.492579 -0.226753 -0.115882 11 6 0 -0.878225 -1.597556 0.293010 12 6 0 -1.353534 0.788752 1.046296 13 6 0 -2.971504 -0.419542 -0.464817 14 6 0 -0.803505 -2.546900 -0.904050 15 6 0 0.481441 -1.427268 0.908638 16 6 0 -3.932299 -0.775423 0.481624 17 6 0 -3.422677 -0.232976 -1.772410 18 6 0 2.645160 -0.978009 1.082926 19 6 0 -5.275447 -0.939933 0.183825 20 6 0 -4.760320 -0.388428 -2.123521 21 6 0 -3.225109 2.461879 1.316281 22 6 0 2.398284 -1.257581 2.404487 23 6 0 -5.667544 -0.739280 -1.133406 24 6 0 3.930255 -0.573914 0.500098 25 6 0 -2.810317 3.580032 -0.396358 26 6 0 5.129165 -0.655847 1.223953 27 6 0 3.962953 -0.088748 -0.816021 28 6 0 6.328589 -0.255212 0.657058 29 6 0 5.157639 0.313110 -1.393430 30 6 0 6.348408 0.233655 -0.657673 31 6 0 7.583537 0.646728 -1.246550 32 1 0 -1.543336 -2.020638 1.053519 33 1 0 -0.298606 1.051322 1.156147 34 1 0 -1.723740 0.385128 1.987498 35 1 0 -0.125567 -2.143516 -1.657498 36 1 0 -1.792200 -2.676837 -1.352163 37 1 0 -0.433340 -3.525586 -0.587631 38 1 0 -0.968634 1.203507 -1.299698 39 1 0 -2.689896 0.035174 -2.525501 40 1 0 -5.988764 -1.212170 0.953026 41 1 0 -5.102123 -0.241720 -3.142310 42 1 0 -3.647409 2.040619 2.217585 43 1 0 3.080204 -1.234541 3.243036 44 1 0 -2.879195 4.322345 -1.179247 45 1 0 5.130929 -1.048379 2.236118 46 1 0 3.033768 -0.031060 -1.373134 47 1 0 7.253810 -0.322617 1.220371 48 1 0 5.177850 0.690775 -2.410794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559710 4.266599 6.299652 0.000000 5 N 4.998816 3.441240 6.054886 2.947509 0.000000 6 N 2.562494 5.323687 8.682361 3.059185 4.795208 7 N 5.880284 4.572851 6.349315 2.794067 1.350446 8 N 7.090413 4.600802 5.845515 4.737629 2.188837 9 N 9.348665 12.786536 15.666476 9.401980 11.023922 10 C 3.819913 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595656 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149413 6.400368 2.815655 4.995524 15 C 1.750866 4.153215 7.826036 2.989774 4.285002 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935472 4.302285 5.609715 19 C 6.538955 2.339440 2.347033 4.867560 4.347734 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876633 3.473829 5.731813 4.168592 1.341998 22 C 1.713969 5.994546 10.128738 5.049536 5.792116 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602626 11.069883 5.075485 6.561583 25 C 7.021411 5.090712 6.192242 3.991887 2.086369 26 C 4.708572 8.707209 12.385315 6.452545 7.717464 27 C 4.964609 7.998735 10.972963 4.763792 6.602222 28 C 6.082430 9.971764 13.471556 7.362472 8.728380 29 C 6.284087 9.357191 12.179872 5.931398 7.756057 30 C 6.762601 10.267215 13.381586 7.142128 8.748581 31 C 8.187967 11.652185 14.628424 8.364030 9.983911 32 H 2.799623 2.381622 6.073995 3.308868 4.055259 33 H 3.260589 3.879935 7.413525 2.557238 2.075300 34 H 3.274410 2.286754 6.393145 3.354398 2.058640 35 H 4.394228 4.989211 6.953532 2.516415 5.171827 36 H 4.824114 3.972143 5.470341 3.102527 5.121577 37 H 3.893256 4.674582 7.092397 3.844132 5.910813 38 H 5.154293 4.562742 6.351211 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390486 42 H 5.764205 3.041655 5.746414 4.830854 2.129372 43 H 2.451573 6.802575 11.089160 6.083429 6.594737 44 H 7.967110 6.092791 6.628307 4.585797 3.127419 45 H 4.443003 8.699248 12.642758 6.964576 7.987395 46 H 4.885012 7.359813 10.033395 3.818039 5.915191 47 H 6.789381 10.842269 14.475491 8.408980 9.652551 48 H 7.107215 9.822884 12.280795 6.081743 8.045128 6 7 8 9 10 6 N 0.000000 7 N 5.102245 0.000000 8 N 6.962407 2.256502 0.000000 9 N 7.600457 10.645732 12.752806 0.000000 10 C 3.180958 2.946543 4.380331 10.280602 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540593 2.417661 3.596303 10.323287 1.549594 13 C 4.625191 3.312598 4.120131 11.713266 1.531712 14 C 3.005893 5.362753 6.863181 10.067504 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493764 4.140316 4.272344 12.835257 2.571047 17 C 5.436958 3.610970 4.434613 12.073206 2.543502 18 C 1.375158 5.966424 7.766618 6.859905 4.372918 19 C 6.825800 5.033742 4.722792 14.126719 3.861158 20 C 6.779371 4.596359 4.870402 13.425551 3.838605 21 C 6.037744 2.199207 1.322319 12.288501 3.504496 22 C 2.313810 6.415872 7.923593 7.771490 4.749072 23 C 7.357190 5.201338 4.986103 14.372411 4.327629 24 C 2.446966 6.678416 8.638374 5.392420 5.468737 25 C 6.415064 1.323830 1.353053 11.766590 4.038156 26 C 3.732533 7.885341 9.764847 4.832320 6.769548 27 C 2.823295 6.441344 8.571870 4.834790 5.502006 28 C 4.867139 8.735520 10.697475 3.509378 7.859320 29 C 4.207351 7.452564 9.616711 3.511854 6.793304 30 C 5.060503 8.545294 10.632868 2.592412 7.873156 31 C 6.455621 9.673769 11.778262 1.163095 9.187887 32 H 3.327577 4.928612 5.928364 10.927303 2.141985 33 H 2.959979 2.712983 4.211601 9.343096 2.162661 34 H 3.980185 3.297977 3.919007 10.976825 2.202735 35 H 2.758117 5.284294 7.046029 9.258781 2.814122 36 H 4.037985 5.455405 6.747177 11.013831 2.760630 37 H 3.259193 6.373848 7.828245 10.150128 3.496690 38 H 3.739735 1.953634 4.042726 9.569632 1.929140 39 H 5.192914 3.525425 4.780521 11.346987 2.703412 40 H 7.570206 5.852694 5.241096 14.983371 4.725388 41 H 7.517177 5.193805 5.485484 13.818744 4.710446 42 H 6.369784 3.226828 2.152147 12.899201 3.902478 43 H 3.357138 7.250613 8.661657 7.742305 5.762666 44 H 7.132251 2.102471 2.148144 11.956888 4.873165 45 H 4.091628 8.320686 10.051210 5.636786 7.076569 46 H 2.444197 5.663636 7.849867 5.658016 4.701786 47 H 5.835125 9.702601 11.605946 3.487271 8.848395 48 H 4.841718 7.568992 9.783995 3.491764 7.113586 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371766 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396942 5.990150 5.387964 22 C 3.912727 4.484228 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483942 6.970593 5.317216 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132841 26 C 6.151602 6.644081 8.278201 6.580353 4.721848 27 C 5.190709 5.701163 6.951220 5.363709 4.109381 28 C 7.339795 7.762498 9.368956 7.652166 5.968764 29 C 6.551823 6.969496 8.214747 6.629810 5.495021 30 C 7.515408 7.907689 9.344764 7.677372 6.295498 31 C 8.888671 9.227597 10.637524 8.981037 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866750 4.219558 3.051482 35 H 2.160799 4.173320 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473932 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701962 6.235200 5.548602 43 H 4.950110 5.345784 7.143918 5.831278 3.498589 44 H 6.420019 4.446006 4.796293 7.181277 6.979340 45 H 6.339337 6.843901 8.563872 6.879224 4.850102 46 H 4.531405 5.076824 6.085988 4.612391 3.697330 47 H 8.283446 8.680542 10.363702 8.624438 6.868946 48 H 7.015916 7.390538 8.451722 6.966307 6.128703 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417146 4.103814 6.807888 4.130214 4.723702 22 C 6.633713 7.237394 1.373183 7.994898 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218403 9.079862 25 C 4.582541 4.099700 7.261284 5.181077 4.747029 26 C 9.092605 9.071440 2.508776 10.460331 10.444090 27 C 8.030592 7.448692 2.476563 9.331251 8.825807 28 C 10.275563 10.049378 3.777757 11.633849 11.432991 29 C 9.344929 8.606025 3.756578 10.625777 9.969509 30 C 10.392745 9.845531 4.267535 11.713216 11.222279 31 C 11.731307 11.053830 5.696823 13.035219 12.418190 32 H 2.754046 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576213 5.447885 5.721538 34 H 2.914149 4.171972 4.665156 4.198053 5.169109 35 H 4.575886 3.812388 4.067586 5.600031 4.977796 36 H 3.399732 2.967747 5.339086 4.184388 3.826428 37 H 4.577053 4.602295 4.331059 5.543171 5.560888 38 H 3.984041 2.882580 4.847208 5.034264 4.194023 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320363 4.597804 7.070784 3.958583 5.097455 43 H 7.550588 8.273167 2.218366 8.902947 9.538850 44 H 5.463951 4.625815 7.983087 5.940670 5.159619 45 H 9.235520 9.481421 2.741140 10.607371 10.829533 46 H 7.247088 6.471930 2.660819 8.502542 7.838278 47 H 11.219617 11.088380 4.657047 12.587208 12.470978 48 H 9.670090 8.673519 4.626602 10.893240 10.000722 21 22 23 24 25 21 C 0.000000 22 C 6.829431 0.000000 23 C 4.713160 8.822863 0.000000 24 C 7.815461 2.537919 9.737219 0.000000 25 C 2.086972 7.640468 5.231008 7.968325 0.000000 26 C 8.917546 3.035367 11.051381 1.402877 9.143492 27 C 7.919637 3.766435 9.657660 1.403077 7.714483 28 C 9.954411 4.416508 12.138669 2.424502 9.966864 29 C 9.068088 4.950281 10.879326 2.424609 8.669213 30 C 10.025652 5.215753 12.064660 2.800011 9.754422 31 C 11.255652 6.621428 13.323850 4.229328 10.833249 32 H 4.794827 4.236005 4.840828 5.688540 5.922405 33 H 3.252651 3.763323 6.105228 4.577669 3.887588 34 H 2.649063 4.456844 5.153438 5.924507 4.131686 35 H 6.297634 4.863582 5.741085 4.854747 6.446500 36 H 5.964916 5.804038 4.338234 6.371785 6.410814 37 H 6.875216 4.702628 5.954684 5.379265 7.495093 38 H 3.676755 5.578000 5.087419 5.513403 3.139377 39 H 4.575439 7.201775 3.376996 7.304220 4.136879 40 H 4.611765 8.511837 2.163332 9.949847 5.906654 41 H 5.541811 9.383765 2.145451 9.744812 5.234350 42 H 1.080808 6.889373 4.799784 8.197959 3.146937 43 H 7.558629 1.081069 9.793959 2.946646 8.433477 44 H 3.131877 8.475288 5.779018 8.553488 1.081059 45 H 9.109960 2.745808 11.316194 2.163446 9.561145 46 H 7.254050 4.022265 8.733377 2.146481 6.938833 47 H 10.842987 5.084528 13.140597 3.409980 10.914721 48 H 9.361497 5.891436 11.013599 3.410165 8.730211 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812780 6.127528 8.077197 7.505798 8.383891 33 H 5.690318 4.832193 6.773170 6.067611 6.938394 34 H 6.973445 6.357889 8.186581 7.667414 8.495849 35 H 6.174798 4.652543 7.111891 5.832411 6.968712 36 H 7.656766 6.333043 8.709101 7.565828 8.673106 37 H 6.516035 5.584927 7.613690 6.829638 7.754283 38 H 6.856323 5.120979 7.694558 6.191350 7.408908 39 H 8.699059 6.870085 9.567971 7.933639 9.231419 40 H 11.135135 10.169969 12.358015 11.492373 12.525596 41 H 11.131712 9.360055 12.045603 10.422531 11.726639 42 H 9.235068 8.464903 10.355028 9.672259 10.556921 43 H 2.934250 4.309064 4.265955 5.311099 5.296441 44 H 9.730961 8.148906 10.445541 8.983905 10.106338 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250141 3.316146 0.000000 34 H 9.856617 2.587001 1.779317 0.000000 35 H 8.208814 3.061827 4.260696 4.715315 0.000000 36 H 9.947949 2.505960 4.735146 4.531407 1.776324 37 H 9.061606 2.488038 4.899694 4.856965 1.774671 38 H 8.570441 4.032744 2.550152 3.470676 3.470065 39 H 10.370782 4.283731 4.506146 4.628508 3.475040 40 H 13.874472 4.519463 6.127197 4.670323 6.485316 41 H 12.857264 5.782257 6.574380 6.174248 5.530606 42 H 11.835426 4.719743 3.649636 2.548351 6.702733 43 H 6.631407 5.175814 4.582208 5.222794 5.926081 44 H 11.089790 6.855888 4.776306 5.183149 7.044044 45 H 4.584501 6.847601 5.920720 7.007370 6.632520 46 H 4.601719 5.549499 4.321287 5.839601 3.811132 47 H 2.670963 8.961077 7.676642 9.038020 8.127301 48 H 2.672963 8.032906 6.545582 8.189649 6.060272 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088298 4.639655 2.414609 0.000000 40 H 5.007025 6.211944 6.009323 4.953640 0.000000 41 H 4.482188 6.253615 4.750751 2.505188 4.301126 42 H 6.199943 7.012996 4.499764 5.237891 4.202581 43 H 6.851014 5.680484 6.555426 8.257254 9.353653 44 H 7.085197 8.241495 3.659494 4.497562 6.696780 45 H 7.966012 6.713509 7.401193 9.220216 11.194673 46 H 5.503684 4.984934 4.189125 5.838892 9.392130 47 H 9.694874 8.521747 8.734323 10.631879 13.275110 48 H 7.813009 7.251696 6.267113 7.895847 11.816504 41 42 43 44 45 41 H 0.000000 42 H 6.004477 0.000000 43 H 10.426352 7.552416 0.000000 44 H 5.442951 4.163520 9.270923 0.000000 45 H 11.588509 9.305990 2.292164 10.230908 0.000000 46 H 8.328690 7.862775 4.770697 7.345261 4.296478 47 H 13.103764 11.198924 4.726709 11.402264 2.462742 48 H 10.348069 10.056300 6.330305 8.923059 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992094365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448610460 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2837 1659. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000232 -0.000000753 -0.000000540 2 9 0.000000186 -0.000000207 0.000000249 3 9 -0.000000277 0.000000893 0.000000779 4 8 -0.000000149 0.000000379 0.000000190 5 7 0.000000332 -0.000000076 0.000000793 6 7 0.000000004 -0.000000192 -0.000000454 7 7 0.000000118 0.000000204 0.000001049 8 7 0.000000352 0.000000156 0.000001403 9 7 -0.000000146 -0.000000199 -0.000000969 10 6 -0.000000019 0.000000134 0.000000177 11 6 -0.000000056 -0.000000020 -0.000000252 12 6 0.000000221 -0.000000159 0.000000426 13 6 -0.000000109 0.000000328 0.000000339 14 6 -0.000000314 0.000000283 -0.000000537 15 6 0.000000009 -0.000000308 -0.000000426 16 6 0.000000034 0.000000160 0.000000389 17 6 -0.000000253 0.000000711 0.000000457 18 6 0.000000119 -0.000000484 -0.000000634 19 6 -0.000000014 0.000000338 0.000000542 20 6 -0.000000320 0.000000908 0.000000586 21 6 0.000000419 -0.000000137 0.000001125 22 6 0.000000277 -0.000000823 -0.000000725 23 6 -0.000000209 0.000000713 0.000000639 24 6 -0.000000024 -0.000000446 -0.000000725 25 6 0.000000213 0.000000318 0.000001371 26 6 0.000000133 -0.000000730 -0.000000906 27 6 -0.000000101 -0.000000090 -0.000000563 28 6 0.000000107 -0.000000679 -0.000000946 29 6 -0.000000231 -0.000000035 -0.000000644 30 6 -0.000000093 -0.000000331 -0.000000817 31 6 -0.000000077 -0.000000248 -0.000000927 32 1 0.000000015 -0.000000169 -0.000000305 33 1 0.000000246 -0.000000302 0.000000334 34 1 0.000000329 -0.000000405 0.000000359 35 1 -0.000000387 0.000000434 -0.000000535 36 1 -0.000000387 0.000000476 -0.000000435 37 1 -0.000000340 0.000000173 -0.000000851 38 1 -0.000000085 0.000000391 0.000000472 39 1 -0.000000349 0.000000856 0.000000406 40 1 0.000000053 0.000000190 0.000000556 41 1 -0.000000462 0.000001200 0.000000683 42 1 0.000000472 -0.000000329 0.000001098 43 1 0.000000396 -0.000001101 -0.000000737 44 1 0.000000167 0.000000505 0.000001579 45 1 0.000000255 -0.000001003 -0.000000988 46 1 -0.000000175 0.000000126 -0.000000420 47 1 0.000000166 -0.000000890 -0.000001118 48 1 -0.000000278 0.000000240 -0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001579 RMS 0.000000540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000017 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 102 DE= -4.00D-11 DEPred=-1.71D-11 R= 2.34D+00 Trust test= 2.34D+00 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 Eigenvalues --- 0.00160 0.00311 0.00365 0.00469 0.00543 Eigenvalues --- 0.00824 0.01009 0.01294 0.01402 0.01512 Eigenvalues --- 0.01815 0.01861 0.01897 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02173 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02350 Eigenvalues --- 0.02477 0.02502 0.02547 0.02825 0.03987 Eigenvalues --- 0.04745 0.04947 0.05089 0.05518 0.05650 Eigenvalues --- 0.05701 0.05706 0.05908 0.06567 0.06602 Eigenvalues --- 0.07523 0.07971 0.08322 0.09220 0.12430 Eigenvalues --- 0.14657 0.14981 0.15881 0.15935 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16012 Eigenvalues --- 0.16023 0.16088 0.16201 0.16548 0.16905 Eigenvalues --- 0.17430 0.19511 0.20390 0.21846 0.22262 Eigenvalues --- 0.22665 0.22817 0.23416 0.23867 0.24078 Eigenvalues --- 0.24571 0.24694 0.24820 0.24996 0.25039 Eigenvalues --- 0.25162 0.25504 0.25871 0.26264 0.27386 Eigenvalues --- 0.27907 0.28903 0.29595 0.31604 0.31956 Eigenvalues --- 0.32911 0.33179 0.34236 0.34438 0.34472 Eigenvalues --- 0.34523 0.34649 0.34740 0.34934 0.35324 Eigenvalues --- 0.35351 0.35391 0.35441 0.35479 0.35531 Eigenvalues --- 0.35572 0.35900 0.36015 0.36074 0.36255 Eigenvalues --- 0.37076 0.41086 0.41750 0.42410 0.42717 Eigenvalues --- 0.42886 0.44714 0.45354 0.45397 0.46058 Eigenvalues --- 0.46483 0.46728 0.47047 0.47447 0.47634 Eigenvalues --- 0.48288 0.49578 0.49715 0.50197 0.52318 Eigenvalues --- 0.52811 0.53835 0.55075 0.56276 0.60631 Eigenvalues --- 0.64561 0.65596 1.26601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-5.53393650D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60187115D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 -0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 -0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 -0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 -0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 -0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04498 -0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92454 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01168 0.00000 0.00000 0.00000 0.00000 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95823 0.00000 0.00000 0.00003 0.00003 -2.95820 D90 0.18622 0.00000 0.00000 0.00003 0.00003 0.18625 D91 0.20053 0.00000 0.00000 0.00003 0.00003 0.20056 D92 -2.93821 0.00000 0.00000 0.00003 0.00003 -2.93818 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02616 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12314 0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.771619D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666340 2.622486 2 9 0 -3.555398 -0.966404 1.769298 3 9 0 -6.962338 -0.892112 -1.447329 4 8 0 -0.771059 0.250101 -1.225937 5 7 0 -2.107287 1.983597 0.748220 6 7 0 1.548476 -1.080829 0.259657 7 7 0 -1.831398 2.689221 -0.369673 8 7 0 -3.692636 3.487776 0.625265 9 7 0 8.589017 0.983232 -1.724630 10 6 0 -1.492579 -0.226754 -0.115882 11 6 0 -0.878226 -1.597557 0.293015 12 6 0 -1.353532 0.788754 1.046292 13 6 0 -2.971504 -0.419544 -0.464815 14 6 0 -0.803507 -2.546905 -0.904042 15 6 0 0.481441 -1.427268 0.908642 16 6 0 -3.932298 -0.775420 0.481628 17 6 0 -3.422678 -0.232983 -1.772409 18 6 0 2.645160 -0.978010 1.082927 19 6 0 -5.275447 -0.939931 0.183830 20 6 0 -4.760321 -0.388435 -2.123519 21 6 0 -3.225107 2.461883 1.316269 22 6 0 2.398285 -1.257581 2.404488 23 6 0 -5.667545 -0.739283 -1.133402 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810312 3.580030 -0.396373 26 6 0 5.129169 -0.655881 1.223942 27 6 0 3.962946 -0.088714 -0.816007 28 6 0 6.328592 -0.255243 0.657048 29 6 0 5.157632 0.313148 -1.393415 30 6 0 6.348405 0.233661 -0.657670 31 6 0 7.583534 0.646737 -1.246545 32 1 0 -1.543337 -2.020636 1.053525 33 1 0 -0.298604 1.051324 1.156141 34 1 0 -1.723738 0.385134 1.987496 35 1 0 -0.125569 -2.143524 -1.657492 36 1 0 -1.792202 -2.676843 -1.352155 37 1 0 -0.433343 -3.525591 -0.587621 38 1 0 -0.968633 1.203501 -1.299704 39 1 0 -2.689896 0.035164 -2.525502 40 1 0 -5.988764 -1.212164 0.953033 41 1 0 -5.102125 -0.241731 -3.142308 42 1 0 -3.647408 2.040626 2.217574 43 1 0 3.080206 -1.234538 3.243037 44 1 0 -2.879189 4.322340 -1.179265 45 1 0 5.130936 -1.048442 2.236095 46 1 0 3.033757 -0.031001 -1.373112 47 1 0 7.253818 -0.322673 1.220351 48 1 0 5.177839 0.690841 -2.410769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559712 4.266599 6.299651 0.000000 5 N 4.998819 3.441240 6.054887 2.947509 0.000000 6 N 2.562494 5.323686 8.682360 3.059184 4.795206 7 N 5.880287 4.572851 6.349317 2.794067 1.350446 8 N 7.090417 4.600801 5.845513 4.737627 2.188837 9 N 9.348663 12.786533 15.666476 9.401978 11.023912 10 C 3.819915 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595660 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952127 4.149414 6.400368 2.815655 4.995524 15 C 1.750866 4.153214 7.826036 2.989774 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318722 17 C 6.226160 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238441 9.935471 4.302285 5.609714 19 C 6.538955 2.339440 2.347034 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138550 4.572965 21 C 5.876637 3.473828 5.731810 4.168590 1.341998 22 C 1.713969 5.994547 10.128738 5.049538 5.792119 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602625 11.069882 5.075485 6.561580 25 C 7.021415 5.090712 6.192243 3.991886 2.086369 26 C 4.708572 8.707212 12.385315 6.452550 7.717477 27 C 4.964607 7.998727 10.972960 4.763784 6.602197 28 C 6.082429 9.971766 13.471557 7.362476 8.728389 29 C 6.284086 9.357184 12.179870 5.931390 7.756033 30 C 6.762600 10.267212 13.381585 7.142126 8.748573 31 C 8.187966 11.652182 14.628423 8.364028 9.983902 32 H 2.799622 2.381622 6.073995 3.308868 4.055260 33 H 3.260593 3.879935 7.413525 2.557238 2.075300 34 H 3.274414 2.286754 6.393145 3.354398 2.058640 35 H 4.394227 4.989211 6.953533 2.516414 5.171826 36 H 4.824113 3.972144 5.470341 3.102526 5.121577 37 H 3.893254 4.674583 7.092397 3.844132 5.910813 38 H 5.154295 4.562742 6.351212 0.976446 2.469630 39 H 6.420029 4.494167 4.502894 2.327446 3.853969 40 H 6.955487 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599296 4.761566 5.390487 42 H 5.764210 3.041652 5.746410 4.830852 2.129372 43 H 2.451574 6.802576 11.089160 6.083430 6.594739 44 H 7.967113 6.092791 6.628308 4.585796 3.127420 45 H 4.443003 8.699255 12.642758 6.964584 7.987422 46 H 4.885010 7.359801 10.033391 3.818023 5.915149 47 H 6.789381 10.842273 14.475492 8.408986 9.652569 48 H 7.107213 9.822874 12.280792 6.081732 8.045091 6 7 8 9 10 6 N 0.000000 7 N 5.102242 0.000000 8 N 6.962405 2.256502 0.000000 9 N 7.600458 10.645720 12.752794 0.000000 10 C 3.180957 2.946544 4.380330 10.280599 0.000000 11 C 2.481331 4.441188 5.821676 10.017987 1.556832 12 C 3.540591 2.417661 3.596303 10.323280 1.549594 13 C 4.625190 3.312599 4.120129 11.713264 1.531712 14 C 3.005894 5.362753 6.863179 10.067509 2.545410 15 C 1.296058 4.891706 6.454524 8.858748 2.527377 16 C 5.493763 4.140318 4.272343 12.835255 2.571047 17 C 5.436958 3.610971 4.434611 12.073205 2.543502 18 C 1.375158 5.966423 7.766618 6.859905 4.372918 19 C 6.825799 5.033744 4.722790 14.126717 3.861158 20 C 6.779371 4.596361 4.870399 13.425551 3.838605 21 C 6.037742 2.199207 1.322319 12.288491 3.504495 22 C 2.313810 6.415874 7.923596 7.771488 4.749073 23 C 7.357189 5.201340 4.986101 14.372410 4.327629 24 C 2.446966 6.678412 8.638371 5.392420 5.468736 25 C 6.415062 1.323830 1.353053 11.766577 4.038156 26 C 3.732531 7.885354 9.764863 4.832320 6.769551 27 C 2.823298 6.441316 8.571843 4.834790 5.501998 28 C 4.867137 8.735529 10.697487 3.509378 7.859323 29 C 4.207353 7.452537 9.616682 3.511854 6.793297 30 C 5.060503 8.545285 10.632860 2.592412 7.873154 31 C 6.455622 9.673758 11.778251 1.163095 9.187884 32 H 3.327577 4.928613 5.928364 10.927304 2.141985 33 H 2.959977 2.712983 4.211601 9.343087 2.162661 34 H 3.980184 3.297977 3.919007 10.976818 2.202735 35 H 2.758117 5.284293 7.046027 9.258786 2.814122 36 H 4.037986 5.455405 6.747175 11.013837 2.760630 37 H 3.259194 6.373848 7.828244 10.150135 3.496690 38 H 3.739733 1.953633 4.042724 9.569626 1.929140 39 H 5.192914 3.525426 4.780518 11.346987 2.703412 40 H 7.570205 5.852695 5.241094 14.983368 4.725387 41 H 7.517177 5.193808 5.485481 13.818745 4.710446 42 H 6.369783 3.226828 2.152147 12.899192 3.902476 43 H 3.357138 7.250614 8.661661 7.742301 5.762667 44 H 7.132248 2.102471 2.148144 11.956873 4.873165 45 H 4.091623 8.320712 10.051243 5.636787 7.076576 46 H 2.444203 5.663588 7.849820 5.658016 4.701772 47 H 5.835123 9.702620 11.605969 3.487271 8.848400 48 H 4.841721 7.568949 9.783950 3.491764 7.113576 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371765 5.852718 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396940 5.990149 5.387964 22 C 3.912727 4.484230 6.145718 4.781234 2.437344 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920590 5.483939 6.970592 5.317217 3.576232 25 C 5.569166 3.463338 4.003406 6.467172 6.132841 26 C 6.151599 6.644091 8.278204 6.580344 4.721846 27 C 5.190711 5.701144 6.951215 5.363723 4.109382 28 C 7.339793 7.762504 9.368958 7.652160 5.968762 29 C 6.551825 6.969478 8.214742 6.629823 5.495023 30 C 7.515408 7.907683 9.344762 7.677375 6.295498 31 C 8.888672 9.227590 10.637523 8.981042 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741755 1.088957 2.866750 4.219558 3.051482 35 H 2.160799 4.173320 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774832 3.728330 39 H 3.727192 3.887348 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473931 41 H 5.610796 5.714737 3.426387 5.366728 6.999421 42 H 4.960713 2.863731 3.701959 6.235198 5.548602 43 H 4.950111 5.345786 7.143919 5.831277 3.498589 44 H 6.420019 4.446005 4.796293 7.181276 6.979340 45 H 6.339331 6.843921 8.563876 6.879205 4.850098 46 H 4.531411 5.076792 6.085978 4.612417 3.697334 47 H 8.283443 8.680556 10.363705 8.624427 6.868944 48 H 7.015920 7.390512 8.451715 6.966327 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417144 4.103812 6.807888 4.130212 4.723700 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865156 7.703645 1.467805 9.218402 9.079861 25 C 4.582541 4.099699 7.261283 5.181078 4.747029 26 C 9.092607 9.071441 2.508776 10.460332 10.444091 27 C 8.030586 7.448689 2.476563 9.331246 8.825804 28 C 10.275565 10.049380 3.777756 11.633850 11.432992 29 C 9.344924 8.606022 3.756578 10.625773 9.969507 30 C 10.392743 9.845531 4.267535 11.713214 11.222278 31 C 11.731305 11.053829 5.696823 13.035217 12.418190 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576213 5.447885 5.721538 34 H 2.914149 4.171972 4.665156 4.198053 5.169109 35 H 4.575886 3.812388 4.067586 5.600031 4.977795 36 H 3.399732 2.967746 5.339085 4.184389 3.826427 37 H 4.577054 4.602294 4.331059 5.543171 5.560888 38 H 3.984041 2.882581 4.847207 5.034265 4.194024 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320360 4.597800 7.070785 3.958579 5.097451 43 H 7.550588 8.273168 2.218366 8.902948 9.538851 44 H 5.463951 4.625816 7.983086 5.940671 5.159620 45 H 9.235525 9.481424 2.741139 10.607374 10.829535 46 H 7.247078 6.471923 2.660819 8.502534 7.838273 47 H 11.219621 11.088383 4.657047 12.587211 12.470980 48 H 9.670082 8.673514 4.626602 10.893234 10.000719 21 22 23 24 25 21 C 0.000000 22 C 6.829435 0.000000 23 C 4.713157 8.822863 0.000000 24 C 7.815459 2.537918 9.737218 0.000000 25 C 2.086972 7.640471 5.231009 7.968322 0.000000 26 C 8.917561 3.035368 11.051383 1.402877 9.143507 27 C 7.919612 3.766432 9.657657 1.403077 7.714454 28 C 9.954422 4.416508 12.138670 2.424502 9.966875 29 C 9.068063 4.950278 10.879323 2.424609 8.669183 30 C 10.025645 5.215752 12.064659 2.800011 9.754413 31 C 11.255643 6.621426 13.323849 4.229327 10.833238 32 H 4.794827 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763326 6.105228 4.577666 3.887587 34 H 2.649064 4.456846 5.153438 5.924505 4.131686 35 H 6.297632 4.863581 5.741085 4.854748 6.446498 36 H 5.964915 5.804038 4.338234 6.371786 6.410813 37 H 6.875215 4.702627 5.954684 5.379266 7.495092 38 H 3.676753 5.578002 5.087420 5.513401 3.139376 39 H 4.575436 7.201776 3.376996 7.304220 4.136878 40 H 4.611763 8.511837 2.163332 9.949846 5.906655 41 H 5.541808 9.383765 2.145451 9.744811 5.234350 42 H 1.080808 6.889377 4.799780 8.197957 3.146937 43 H 7.558633 1.081069 9.793959 2.946645 8.433479 44 H 3.131877 8.475291 5.779019 8.553484 1.081059 45 H 9.109991 2.745811 11.316196 2.163445 9.561175 46 H 7.254007 4.022261 8.733372 2.146481 6.938783 47 H 10.843008 5.084529 13.140599 3.409980 10.914743 48 H 9.361458 5.891432 11.013595 3.410165 8.730164 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127530 8.077195 7.505801 8.383892 33 H 5.690330 4.832170 6.773178 6.067590 6.938387 34 H 6.973454 6.357873 8.186587 7.667398 8.495843 35 H 6.174789 4.652558 7.111885 5.832425 6.968716 36 H 7.656758 6.333056 8.709096 7.565840 8.673110 37 H 6.516021 5.584947 7.613681 6.829657 7.754288 38 H 6.856331 5.120962 7.694563 6.191335 7.408903 39 H 8.699060 6.870082 9.567972 7.933637 9.231419 40 H 11.135137 10.169964 12.358016 11.492368 12.525594 41 H 11.131713 9.360053 12.045604 10.422530 11.726639 42 H 9.235083 8.464880 10.355039 9.672236 10.556914 43 H 2.934253 4.309059 4.265955 5.311094 5.296437 44 H 9.730976 8.148875 10.445552 8.983873 10.106328 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250133 3.316146 0.000000 34 H 9.856611 2.587002 1.779317 0.000000 35 H 8.208819 3.061827 4.260695 4.715315 0.000000 36 H 9.947953 2.505960 4.735146 4.531408 1.776324 37 H 9.061612 2.488038 4.899694 4.856966 1.774671 38 H 8.570436 4.032745 2.550151 3.470676 3.470064 39 H 10.370782 4.283730 4.506146 4.628508 3.475039 40 H 13.874470 4.519463 6.127197 4.670323 6.485316 41 H 12.857264 5.782256 6.574380 6.174249 5.530606 42 H 11.835417 4.719743 3.649637 2.548351 6.702731 43 H 6.631403 5.175815 4.582210 5.222796 5.926081 44 H 11.089777 6.855888 4.776306 5.183149 7.044042 45 H 4.584501 6.847595 5.920745 7.007390 6.632501 46 H 4.601719 5.549504 4.321247 5.839573 3.811163 47 H 2.670963 8.961074 7.676657 9.038032 8.127290 48 H 2.672963 8.032910 6.545550 8.189625 6.060296 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088297 4.639654 2.414610 0.000000 40 H 5.007025 6.211945 6.009324 4.953640 0.000000 41 H 4.482188 6.253614 4.750752 2.505188 4.301126 42 H 6.199941 7.012995 4.499762 5.237888 4.202577 43 H 6.851014 5.680482 6.555427 8.257255 9.353653 44 H 7.085196 8.241494 3.659493 4.497562 6.696781 45 H 7.965994 6.713481 7.401207 9.220218 11.194677 46 H 5.503708 4.984970 4.189094 5.838886 9.392123 47 H 9.694864 8.521730 8.734334 10.631882 13.275113 48 H 7.813029 7.251726 6.267089 7.895843 11.816497 41 42 43 44 45 41 H 0.000000 42 H 6.004473 0.000000 43 H 10.426353 7.552421 0.000000 44 H 5.442952 4.163520 9.270925 0.000000 45 H 11.588509 9.306021 2.292174 10.230939 0.000000 46 H 8.328687 7.862737 4.770690 7.345209 4.296478 47 H 13.103766 11.198945 4.726711 11.402287 2.462743 48 H 10.348067 10.056265 6.330298 8.923009 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993981206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450497106 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1405 437. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000326 -0.000000775 -0.000000517 2 9 0.000000207 -0.000000214 0.000000301 3 9 -0.000000217 0.000000902 0.000000800 4 8 -0.000000121 0.000000340 0.000000227 5 7 0.000000136 -0.000000015 0.000000904 6 7 -0.000000067 -0.000000162 -0.000000557 7 7 0.000000250 0.000000255 0.000000869 8 7 0.000000443 -0.000000020 0.000001583 9 7 -0.000000219 -0.000000231 -0.000000935 10 6 0.000000001 0.000000109 0.000000102 11 6 -0.000000134 0.000000034 -0.000000308 12 6 0.000000244 -0.000000223 0.000000420 13 6 -0.000000074 0.000000346 0.000000336 14 6 -0.000000294 0.000000265 -0.000000560 15 6 0.000000089 -0.000000289 -0.000000430 16 6 -0.000000013 0.000000152 0.000000353 17 6 -0.000000279 0.000000711 0.000000447 18 6 0.000000025 -0.000000526 -0.000000599 19 6 -0.000000020 0.000000339 0.000000534 20 6 -0.000000313 0.000000901 0.000000620 21 6 0.000000293 -0.000000045 0.000001147 22 6 0.000000254 -0.000000832 -0.000000588 23 6 -0.000000264 0.000000711 0.000000601 24 6 0.000000144 -0.000000458 -0.000000627 25 6 0.000000186 0.000000314 0.000001352 26 6 0.000000115 -0.000000713 -0.000000892 27 6 -0.000000167 -0.000000122 -0.000000587 28 6 0.000000031 -0.000000694 -0.000000861 29 6 -0.000000173 -0.000000031 -0.000000713 30 6 -0.000000087 -0.000000335 -0.000000815 31 6 0.000000065 -0.000000193 -0.000000996 32 1 0.000000003 -0.000000170 -0.000000280 33 1 0.000000299 -0.000000297 0.000000343 34 1 0.000000318 -0.000000409 0.000000371 35 1 -0.000000396 0.000000433 -0.000000520 36 1 -0.000000390 0.000000479 -0.000000434 37 1 -0.000000341 0.000000170 -0.000000841 38 1 -0.000000106 0.000000426 0.000000468 39 1 -0.000000349 0.000000861 0.000000411 40 1 0.000000051 0.000000190 0.000000547 41 1 -0.000000460 0.000001201 0.000000690 42 1 0.000000517 -0.000000312 0.000001024 43 1 0.000000354 -0.000001107 -0.000000773 44 1 0.000000186 0.000000516 0.000001552 45 1 0.000000250 -0.000000947 -0.000001024 46 1 -0.000000216 0.000000100 -0.000000445 47 1 0.000000182 -0.000000858 -0.000001117 48 1 -0.000000270 0.000000222 -0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001583 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000037 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 103 DE= 2.14D-11 DEPred=-3.77D-12 R=-5.67D+00 Trust test=-5.67D+00 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 Eigenvalues --- 0.00128 0.00330 0.00368 0.00485 0.00543 Eigenvalues --- 0.00828 0.01009 0.01318 0.01402 0.01512 Eigenvalues --- 0.01815 0.01862 0.01897 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02163 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02350 Eigenvalues --- 0.02479 0.02503 0.02551 0.02825 0.03987 Eigenvalues --- 0.04749 0.04948 0.05087 0.05514 0.05650 Eigenvalues --- 0.05701 0.05707 0.05915 0.06575 0.06617 Eigenvalues --- 0.07524 0.07974 0.08329 0.09222 0.12440 Eigenvalues --- 0.14658 0.15016 0.15886 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16007 0.16010 0.16012 Eigenvalues --- 0.16025 0.16088 0.16204 0.16557 0.16905 Eigenvalues --- 0.17426 0.19503 0.20399 0.21861 0.22280 Eigenvalues --- 0.22682 0.22850 0.23425 0.23867 0.24095 Eigenvalues --- 0.24565 0.24708 0.24817 0.24997 0.25045 Eigenvalues --- 0.25170 0.25497 0.25872 0.26273 0.27400 Eigenvalues --- 0.27905 0.28925 0.29599 0.31649 0.31960 Eigenvalues --- 0.32912 0.33221 0.34234 0.34439 0.34472 Eigenvalues --- 0.34528 0.34648 0.34747 0.34937 0.35326 Eigenvalues --- 0.35352 0.35390 0.35440 0.35478 0.35533 Eigenvalues --- 0.35571 0.35902 0.36018 0.36070 0.36270 Eigenvalues --- 0.37067 0.41101 0.41762 0.42416 0.42745 Eigenvalues --- 0.42888 0.44719 0.45340 0.45407 0.46024 Eigenvalues --- 0.46483 0.46737 0.47053 0.47448 0.47633 Eigenvalues --- 0.48289 0.49575 0.49735 0.50183 0.52283 Eigenvalues --- 0.52819 0.53827 0.55089 0.56280 0.60652 Eigenvalues --- 0.64606 0.65651 1.26570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.60302892D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27586937D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94198 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17762 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07269 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11032 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 0.00001 0.00001 3.12488 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00361 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92454 D67 -0.14732 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12959 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 -0.00001 -0.00001 -3.12477 D87 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95820 -0.00000 0.00000 -0.00009 -0.00009 -2.95829 D90 0.18625 -0.00000 0.00000 -0.00009 -0.00009 0.18616 D91 0.20056 -0.00000 0.00000 -0.00009 -0.00009 0.20046 D92 -2.93818 -0.00000 0.00000 -0.00009 -0.00009 -2.93827 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12973 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13129 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00001 0.00001 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13298 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000351 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.464100D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748106 -1.666355 2.622474 2 9 0 -3.555398 -0.966422 1.769288 3 9 0 -6.962337 -0.892096 -1.447340 4 8 0 -0.771058 0.250116 -1.225932 5 7 0 -2.107290 1.983591 0.748243 6 7 0 1.548477 -1.080828 0.259651 7 7 0 -1.831405 2.689225 -0.369645 8 7 0 -3.692641 3.487770 0.625309 9 7 0 8.589022 0.983208 -1.724643 10 6 0 -1.492579 -0.226751 -0.115883 11 6 0 -0.878225 -1.597556 0.293001 12 6 0 -1.353533 0.788746 1.046301 13 6 0 -2.971504 -0.419539 -0.464819 14 6 0 -0.803504 -2.546894 -0.904064 15 6 0 0.481441 -1.427273 0.908631 16 6 0 -3.932299 -0.775424 0.481620 17 6 0 -3.422677 -0.232963 -1.772411 18 6 0 2.645159 -0.978011 1.082924 19 6 0 -5.275447 -0.939932 0.183819 20 6 0 -4.760320 -0.388412 -2.123524 21 6 0 -3.225109 2.461870 1.316300 22 6 0 2.398282 -1.257591 2.404483 23 6 0 -5.667544 -0.739270 -1.133410 24 6 0 3.930255 -0.573914 0.500097 25 6 0 -2.810320 3.580034 -0.396332 26 6 0 5.129155 -0.655782 1.223976 27 6 0 3.962963 -0.088813 -0.816045 28 6 0 6.328579 -0.255150 0.657079 29 6 0 5.157650 0.313041 -1.393456 30 6 0 6.348409 0.233650 -0.657677 31 6 0 7.583539 0.646719 -1.246555 32 1 0 -1.543336 -2.020643 1.053507 33 1 0 -0.298605 1.051315 1.156153 34 1 0 -1.723739 0.385115 1.987502 35 1 0 -0.125565 -2.143507 -1.657509 36 1 0 -1.792199 -2.676828 -1.352179 37 1 0 -0.433341 -3.525583 -0.587650 38 1 0 -0.968635 1.203516 -1.299691 39 1 0 -2.689895 0.035192 -2.525500 40 1 0 -5.988764 -1.212173 0.953018 41 1 0 -5.102123 -0.241697 -3.142311 42 1 0 -3.647406 2.040604 2.217603 43 1 0 3.080200 -1.234560 3.243033 44 1 0 -2.879200 4.322352 -1.179217 45 1 0 5.130912 -1.048257 2.236162 46 1 0 3.033785 -0.031172 -1.373176 47 1 0 7.253793 -0.322504 1.220411 48 1 0 5.177869 0.690656 -2.410840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442745 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559710 4.266599 6.299652 0.000000 5 N 4.998813 3.441239 6.054885 2.947510 0.000000 6 N 2.562493 5.323687 8.682362 3.059185 4.795208 7 N 5.880283 4.572849 6.349311 2.794068 1.350446 8 N 7.090409 4.600799 5.845512 4.737630 2.188836 9 N 9.348668 12.786539 15.666475 9.401980 11.023930 10 C 3.819912 2.890711 5.668661 1.407197 2.451570 11 C 2.841853 3.121700 6.367329 2.394272 3.813457 12 C 3.595654 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149413 6.400370 2.815656 4.995525 15 C 1.750865 4.153214 7.826037 2.989774 4.285002 16 C 5.223332 1.355221 3.593832 3.736430 3.318721 17 C 6.226159 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238441 9.935472 4.302284 5.609712 19 C 6.538954 2.339440 2.347033 4.867560 4.347732 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876629 3.473828 5.731812 4.168593 1.341998 22 C 1.713969 5.994544 10.128737 5.049535 5.792112 23 C 7.491777 3.597001 1.341043 4.996301 4.861070 24 C 3.977937 7.602626 11.069883 5.075485 6.561582 25 C 7.021409 5.090709 6.192237 3.991889 2.086369 26 C 4.708572 8.707200 12.385312 6.452535 7.717432 27 C 4.964611 7.998744 10.972966 4.763805 6.602260 28 C 6.082430 9.971757 13.471553 7.362464 8.728354 29 C 6.284090 9.357200 12.179875 5.931408 7.756092 30 C 6.762604 10.267216 13.381586 7.142128 8.748586 31 C 8.187970 11.652187 14.628424 8.364030 9.983917 32 H 2.799622 2.381621 6.073996 3.308868 4.055258 33 H 3.260588 3.879936 7.413525 2.557237 2.075300 34 H 3.274406 2.286755 6.393146 3.354397 2.058640 35 H 4.394227 4.989211 6.953536 2.516417 5.171829 36 H 4.824114 3.972143 5.470344 3.102526 5.121578 37 H 3.893256 4.674580 7.092398 3.844133 5.910813 38 H 5.154293 4.562741 6.351209 0.976446 2.469633 39 H 6.420028 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578364 2.609983 5.840426 5.031966 41 H 8.335921 5.200134 2.599297 4.761567 5.390486 42 H 5.764199 3.041654 5.746416 4.830855 2.129372 43 H 2.451572 6.802572 11.089159 6.083429 6.594735 44 H 7.967109 6.092788 6.628300 4.585799 3.127419 45 H 4.443003 8.699233 12.642755 6.964562 7.987339 46 H 4.885015 7.359831 10.033402 3.818067 5.915263 47 H 6.789381 10.842256 14.475486 8.408967 9.652507 48 H 7.107218 9.822898 12.280800 6.081760 8.045186 6 7 8 9 10 6 N 0.000000 7 N 5.102246 0.000000 8 N 6.962407 2.256502 0.000000 9 N 7.600457 10.645742 12.752817 0.000000 10 C 3.180958 2.946543 4.380332 10.280603 0.000000 11 C 2.481332 4.441187 5.821675 10.017984 1.556831 12 C 3.540591 2.417662 3.596302 10.323292 1.549594 13 C 4.625191 3.312596 4.120131 11.713267 1.531712 14 C 3.005894 5.362754 6.863181 10.067498 2.545411 15 C 1.296058 4.891707 6.454523 8.858748 2.527377 16 C 5.493764 4.140314 4.272342 12.835259 2.571047 17 C 5.436959 3.610967 4.434614 12.073205 2.543502 18 C 1.375158 5.966423 7.766616 6.859907 4.372917 19 C 6.825800 5.033739 4.722789 14.126720 3.861158 20 C 6.779372 4.596356 4.870401 13.425550 3.838605 21 C 6.037743 2.199207 1.322318 12.288510 3.504496 22 C 2.313810 6.415870 7.923588 7.771494 4.749071 23 C 7.357190 5.201335 4.986101 14.372411 4.327629 24 C 2.446966 6.678417 8.638373 5.392422 5.468737 25 C 6.415065 1.323831 1.353053 11.766602 4.038156 26 C 3.732538 7.885309 9.764810 4.832321 6.769538 27 C 2.823289 6.441388 8.571914 4.834791 5.502017 28 C 4.867141 8.735494 10.697444 3.509378 7.859312 29 C 4.207346 7.452606 9.616754 3.511855 6.793314 30 C 5.060502 8.545301 10.632875 2.592413 7.873157 31 C 6.455621 9.673777 11.778271 1.163095 9.187888 32 H 3.327577 4.928611 5.928362 10.927302 2.141985 33 H 2.959977 2.712985 4.211601 9.343102 2.162661 34 H 3.980183 3.297977 3.919006 10.976829 2.202735 35 H 2.758117 5.284297 7.046032 9.258774 2.814124 36 H 4.037986 5.455404 6.747178 11.013825 2.760630 37 H 3.259195 6.373849 7.828245 10.150123 3.496690 38 H 3.739736 1.953635 4.042728 9.569636 1.929140 39 H 5.192915 3.525424 4.780522 11.346986 2.703412 40 H 7.570206 5.852690 5.241092 14.983372 4.725388 41 H 7.517178 5.193802 5.485483 13.818743 4.710446 42 H 6.369782 3.226828 2.152147 12.899208 3.902478 43 H 3.357138 7.250614 8.661654 7.742314 5.762665 44 H 7.132252 2.102471 2.148145 11.956902 4.873165 45 H 4.091637 8.320629 10.051143 5.636785 7.076555 46 H 2.444185 5.663719 7.849949 5.658017 4.701809 47 H 5.835130 9.702557 11.605893 3.487271 8.848383 48 H 4.841710 7.569061 9.784068 3.491765 7.113602 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529638 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850289 2.488072 0.000000 16 C 3.168413 3.068473 1.394822 3.853256 4.482002 17 C 3.549969 3.642854 1.395766 3.601162 4.884312 18 C 3.663612 4.371763 5.852718 4.278176 2.216730 19 C 4.447466 4.371912 2.449428 4.874842 5.822767 20 C 4.729935 4.799968 2.439699 4.669317 6.144042 21 C 4.799369 2.524884 3.396942 5.990151 5.387962 22 C 3.912727 4.484224 6.145716 4.781236 2.437343 23 C 5.070393 5.069188 2.796047 5.194131 6.515620 24 C 4.920591 5.483940 6.970593 5.317217 3.576232 25 C 5.569166 3.463338 4.003405 6.467175 6.132841 26 C 6.151607 6.644056 8.278195 6.580372 4.721852 27 C 5.190703 5.701191 6.951228 5.363685 4.109377 28 C 7.339798 7.762478 9.368950 7.652181 5.968766 29 C 6.551817 6.969521 8.214754 6.629788 5.495018 30 C 7.515407 7.907691 9.344764 7.677369 6.295498 31 C 8.888670 9.227601 10.637525 8.981033 7.706235 32 H 1.095328 2.815802 2.628405 2.157864 2.114900 33 H 2.845612 1.092650 3.454757 4.176904 2.610198 34 H 2.741753 1.088957 2.866751 4.219557 3.051480 35 H 2.160799 4.173321 3.534678 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704251 4.013087 1.093147 2.734701 38 H 3.223484 2.413268 2.709760 3.774833 3.728331 39 H 3.727193 3.887348 2.128965 3.585344 4.897901 40 H 5.167374 5.049529 3.426718 5.667200 6.473932 41 H 5.610797 5.714737 3.426387 5.366731 6.999422 42 H 4.960712 2.863730 3.701963 6.235200 5.548600 43 H 4.950110 5.345782 7.143917 5.831277 3.498588 44 H 6.420019 4.446006 4.796291 7.181279 6.979341 45 H 6.339348 6.843857 8.563862 6.879261 4.850111 46 H 4.531394 5.076879 6.086003 4.612343 3.697323 47 H 8.283452 8.680510 10.363692 8.624462 6.868950 48 H 7.015907 7.390579 8.451734 6.966270 6.128698 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785569 7.971565 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417146 4.103815 6.807885 4.130213 4.723703 22 C 6.633712 7.237394 1.373183 7.994896 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218403 9.079862 25 C 4.582538 4.099698 7.261283 5.181073 4.747025 26 C 9.092599 9.071436 2.508777 10.460326 10.444087 27 C 8.030600 7.448698 2.476563 9.331257 8.825811 28 C 10.275558 10.049374 3.777758 11.633844 11.432987 29 C 9.344936 8.606029 3.756579 10.625782 9.969512 30 C 10.392746 9.845531 4.267537 11.713216 11.222278 31 C 11.731308 11.053830 5.696825 13.035220 12.418189 32 H 2.754045 3.835823 4.316415 3.981576 4.806942 33 H 4.122584 4.470535 3.576210 5.447885 5.721538 34 H 2.914150 4.171972 4.665152 4.198053 5.169110 35 H 4.575887 3.812391 4.067587 5.600033 4.977799 36 H 3.399733 2.967748 5.339087 4.184390 3.826430 37 H 4.577053 4.602296 4.331063 5.543171 5.560890 38 H 3.984040 2.882579 4.847207 5.034263 4.194021 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320364 4.597806 7.070779 3.958584 5.097458 43 H 7.550586 8.273167 2.218367 8.902945 9.538850 44 H 5.463947 4.625813 7.983087 5.940665 5.159615 45 H 9.235510 9.481416 2.741142 10.607364 10.829531 46 H 7.247103 6.471940 2.660819 8.502554 7.838286 47 H 11.219608 11.088373 4.657048 12.587200 12.470973 48 H 9.670102 8.673526 4.626602 10.893249 10.000727 21 22 23 24 25 21 C 0.000000 22 C 6.829426 0.000000 23 C 4.713159 8.822862 0.000000 24 C 7.815459 2.537920 9.737219 0.000000 25 C 2.086972 7.640466 5.231004 7.968326 0.000000 26 C 8.917511 3.035365 11.051378 1.402877 9.143457 27 C 7.919676 3.766440 9.657665 1.403077 7.714530 28 C 9.954382 4.416508 12.138666 2.424503 9.966835 29 C 9.068125 4.950287 10.879330 2.424610 8.669259 30 C 10.025657 5.215757 12.064660 2.800012 9.754430 31 C 11.255659 6.621432 13.323850 4.229329 10.833260 32 H 4.794825 4.236005 4.840828 5.688540 5.922404 33 H 3.252651 3.763319 6.105228 4.577667 3.887589 34 H 2.649063 4.456839 5.153439 5.924505 4.131686 35 H 6.297636 4.863582 5.741089 4.854746 6.446503 36 H 5.964917 5.804039 4.338236 6.371785 6.410814 37 H 6.875215 4.702631 5.954685 5.379267 7.495093 38 H 3.676757 5.577999 5.087417 5.513403 3.139379 39 H 4.575440 7.201775 3.376996 7.304221 4.136878 40 H 4.611763 8.511836 2.163332 9.949847 5.906649 41 H 5.541811 9.383764 2.145451 9.744812 5.234347 42 H 1.080808 6.889366 4.799786 8.197956 3.146937 43 H 7.558625 1.081069 9.793958 2.946650 8.433477 44 H 3.131877 8.475286 5.779012 8.553490 1.081059 45 H 9.109897 2.745801 11.316190 2.163446 9.561082 46 H 7.254123 4.022272 8.733386 2.146480 6.938919 47 H 10.842939 5.084526 13.140591 3.409980 10.914671 48 H 9.361560 5.891443 11.013605 3.410166 8.730287 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402820 1.401992 0.000000 31 C 3.718069 3.719531 2.451962 2.453132 1.429318 32 H 6.812785 6.127522 8.077201 7.505793 8.383891 33 H 5.690287 4.832228 6.773145 6.067642 6.938397 34 H 6.973421 6.357914 8.186561 7.667436 8.495851 35 H 6.174817 4.652515 7.111905 5.832385 6.968707 36 H 7.656784 6.333021 8.709114 7.565806 8.673102 37 H 6.516065 5.584894 7.613714 6.829608 7.754281 38 H 6.856306 5.121005 7.694543 6.191373 7.408910 39 H 8.699055 6.870090 9.567967 7.933643 9.231419 40 H 11.135130 10.169976 12.358010 11.492379 12.525597 41 H 11.131711 9.360057 12.045601 10.422532 11.726638 42 H 9.235032 8.464937 10.354999 9.672292 10.556924 43 H 2.934245 4.309075 4.265955 5.311111 5.296449 44 H 9.730926 8.148955 10.445512 8.983954 10.106347 45 H 1.085615 3.405967 2.134696 3.876593 3.391148 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877025 1.085311 3.410283 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250145 3.316145 0.000000 34 H 9.856621 2.586999 1.779317 0.000000 35 H 8.208808 3.061826 4.260696 4.715315 0.000000 36 H 9.947943 2.505961 4.735146 4.531407 1.776323 37 H 9.061602 2.488037 4.899694 4.856963 1.774671 38 H 8.570445 4.032744 2.550152 3.470677 3.470067 39 H 10.370782 4.283731 4.506146 4.628508 3.475044 40 H 13.874474 4.519464 6.127198 4.670324 6.485318 41 H 12.857262 5.782258 6.574379 6.174249 5.530610 42 H 11.835431 4.719741 3.649635 2.548350 6.702734 43 H 6.631416 5.175813 4.582207 5.222790 5.926081 44 H 11.089802 6.855886 4.776307 5.183149 7.044048 45 H 4.584500 6.847613 5.920666 7.007327 6.632556 46 H 4.601720 5.549489 4.321355 5.839647 3.811076 47 H 2.670963 8.961084 7.676603 9.037988 8.127325 48 H 2.672964 8.032897 6.545631 8.189686 6.060231 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812267 0.000000 39 H 3.088299 4.639657 2.414607 0.000000 40 H 5.007026 6.211944 6.009322 4.953640 0.000000 41 H 4.482191 6.253617 4.750749 2.505188 4.301125 42 H 6.199944 7.012995 4.499765 5.237894 4.202582 43 H 6.851014 5.680483 6.555427 8.257254 9.353651 44 H 7.085196 8.241496 3.659496 4.497561 6.696774 45 H 7.966047 6.713566 7.401163 9.220213 11.194665 46 H 5.503640 4.984869 4.189179 5.838902 9.392143 47 H 9.694897 8.521786 8.734299 10.631873 13.275102 48 H 7.812973 7.251646 6.267151 7.895853 11.816514 41 42 43 44 45 41 H 0.000000 42 H 6.004480 0.000000 43 H 10.426352 7.552410 0.000000 44 H 5.442947 4.163520 9.270923 0.000000 45 H 11.588508 9.305927 2.292143 10.230843 0.000000 46 H 8.328695 7.862841 4.770711 7.345351 4.296478 47 H 13.103760 11.198876 4.726704 11.402213 2.462741 48 H 10.348071 10.056357 6.330320 8.923142 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631487 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991380518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4447896815 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3366 437. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3668 241. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000178 -0.000000712 -0.000000467 2 9 0.000000179 -0.000000214 0.000000276 3 9 -0.000000321 0.000000884 0.000000748 4 8 -0.000000232 0.000000419 0.000000146 5 7 0.000000425 -0.000000176 0.000000657 6 7 -0.000000017 -0.000000323 -0.000000379 7 7 0.000000012 0.000000156 0.000001232 8 7 0.000000207 0.000000298 0.000001295 9 7 -0.000000131 -0.000000183 -0.000000976 10 6 -0.000000050 0.000000261 0.000000245 11 6 0.000000080 -0.000000259 -0.000000214 12 6 0.000000197 -0.000000124 0.000000412 13 6 -0.000000089 0.000000294 0.000000427 14 6 -0.000000372 0.000000359 -0.000000475 15 6 -0.000000048 -0.000000219 -0.000000540 16 6 0.000000114 0.000000197 0.000000337 17 6 -0.000000256 0.000000712 0.000000394 18 6 0.000000262 -0.000000407 -0.000000605 19 6 -0.000000103 0.000000332 0.000000474 20 6 -0.000000302 0.000000927 0.000000538 21 6 0.000000588 -0.000000149 0.000001124 22 6 0.000000241 -0.000000842 -0.000000822 23 6 -0.000000148 0.000000705 0.000000765 24 6 -0.000000102 -0.000000413 -0.000000816 25 6 0.000000343 0.000000268 0.000001343 26 6 0.000000084 -0.000000751 -0.000000926 27 6 -0.000000022 -0.000000073 -0.000000501 28 6 0.000000169 -0.000000662 -0.000001030 29 6 -0.000000297 -0.000000032 -0.000000617 30 6 -0.000000151 -0.000000333 -0.000000800 31 6 -0.000000147 -0.000000289 -0.000000898 32 1 0.000000008 -0.000000184 -0.000000311 33 1 0.000000178 -0.000000272 0.000000330 34 1 0.000000340 -0.000000396 0.000000361 35 1 -0.000000370 0.000000437 -0.000000563 36 1 -0.000000376 0.000000473 -0.000000433 37 1 -0.000000332 0.000000181 -0.000000878 38 1 -0.000000037 0.000000363 0.000000467 39 1 -0.000000356 0.000000851 0.000000406 40 1 0.000000079 0.000000190 0.000000585 41 1 -0.000000457 0.000001199 0.000000677 42 1 0.000000427 -0.000000361 0.000001154 43 1 0.000000442 -0.000001088 -0.000000735 44 1 0.000000123 0.000000521 0.000001596 45 1 0.000000276 -0.000001063 -0.000000960 46 1 -0.000000130 0.000000159 -0.000000422 47 1 0.000000176 -0.000000915 -0.000001099 48 1 -0.000000280 0.000000255 -0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001596 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000062 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 104 DE= 2.50D-11 DEPred=-2.46D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00181 0.00306 0.00365 0.00464 0.00542 Eigenvalues --- 0.00824 0.01008 0.01281 0.01403 0.01512 Eigenvalues --- 0.01815 0.01861 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02353 Eigenvalues --- 0.02476 0.02503 0.02553 0.02823 0.03987 Eigenvalues --- 0.04747 0.04947 0.05087 0.05515 0.05650 Eigenvalues --- 0.05701 0.05705 0.05910 0.06561 0.06581 Eigenvalues --- 0.07517 0.07970 0.08318 0.09218 0.12421 Eigenvalues --- 0.14639 0.14955 0.15878 0.15936 0.16000 Eigenvalues --- 0.16002 0.16003 0.16007 0.16010 0.16013 Eigenvalues --- 0.16028 0.16087 0.16191 0.16543 0.16903 Eigenvalues --- 0.17425 0.19510 0.20393 0.21823 0.22253 Eigenvalues --- 0.22641 0.22810 0.23411 0.23858 0.24086 Eigenvalues --- 0.24571 0.24696 0.24823 0.24997 0.25042 Eigenvalues --- 0.25167 0.25492 0.25870 0.26272 0.27377 Eigenvalues --- 0.27913 0.28892 0.29597 0.31585 0.31958 Eigenvalues --- 0.32912 0.33196 0.34227 0.34440 0.34472 Eigenvalues --- 0.34531 0.34651 0.34750 0.34936 0.35324 Eigenvalues --- 0.35351 0.35396 0.35439 0.35477 0.35534 Eigenvalues --- 0.35572 0.35901 0.36015 0.36069 0.36261 Eigenvalues --- 0.37061 0.41147 0.41774 0.42419 0.42693 Eigenvalues --- 0.42878 0.44685 0.45330 0.45406 0.46015 Eigenvalues --- 0.46482 0.46718 0.47033 0.47444 0.47642 Eigenvalues --- 0.48279 0.49548 0.49710 0.50091 0.52312 Eigenvalues --- 0.52819 0.53828 0.55071 0.56275 0.60619 Eigenvalues --- 0.64649 0.65585 1.26617 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-7.64720383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36360 0.63640 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 -0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 -0.00000 0.00000 2.65922 R6 1.84522 -0.00000 -0.00000 0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 -0.00000 0.00000 -0.00000 2.72844 R9 2.53601 0.00000 -0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 0.00000 2.44919 R11 2.59867 -0.00000 -0.00000 0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 -0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 -0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 -0.00000 -0.00000 -0.00000 2.19793 R16 2.94198 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 -0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 -0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 -0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 -0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 -0.00000 0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 -0.00000 0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 -0.00000 0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 -0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 -0.00000 0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 -0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 -0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 -0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 -0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 -0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 0.00000 2.04292 R40 2.65105 0.00000 -0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 -0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 -0.00000 0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 -0.00000 0.00000 2.05152 R45 2.61996 -0.00000 -0.00000 0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 -0.00000 0.00000 -0.00000 2.65094 R48 2.05094 0.00000 -0.00000 0.00000 0.00000 2.05094 R49 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 -0.00000 0.00000 -0.00000 2.05109 R51 2.70102 0.00000 -0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 -0.00000 -0.00000 -0.00000 1.56037 A2 1.86159 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 -0.00000 0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 -0.00000 0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 -0.00000 0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 -0.00000 0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 -0.00000 0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 -0.00000 0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 -0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 -0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 -0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 -0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 -0.00000 0.00000 -0.00000 1.91841 A22 1.90278 0.00000 -0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 -0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 -0.00000 0.00000 0.00000 2.14436 A28 2.10447 0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 0.00000 2.03434 A30 1.91917 0.00000 -0.00000 0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 0.00000 1.89956 A34 1.89710 -0.00000 -0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17762 0.00000 -0.00000 0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 -0.00000 0.00000 -0.00000 2.13190 A43 2.05467 0.00000 -0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 0.00000 2.00156 A46 2.07269 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 -0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 -0.00000 0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 -0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 -0.00000 0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 -0.00000 0.00000 2.12328 A53 2.09242 0.00000 -0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 -0.00000 -0.00000 0.00000 -0.00000 2.21432 A57 1.92203 0.00000 -0.00000 0.00000 -0.00000 1.92203 A58 2.11032 0.00000 0.00000 -0.00000 0.00000 2.11033 A59 2.25076 -0.00000 -0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 -0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 -0.00000 0.00000 2.12766 A63 2.12618 -0.00000 -0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 -0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 -0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 -0.00000 0.00000 -0.00000 2.10797 A70 2.09853 0.00000 -0.00000 0.00000 -0.00000 2.09853 A71 2.07660 -0.00000 0.00000 -0.00000 0.00000 2.07661 A72 2.10711 0.00000 -0.00000 0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 -0.00000 0.00000 2.08983 A78 2.09081 0.00000 -0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 -0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 -0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 -0.00000 0.00000 3.14069 A85 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 -0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 -0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12488 0.00000 -0.00001 0.00000 -0.00001 3.12487 D5 -2.84285 -0.00000 0.00000 -0.00000 0.00000 -2.84285 D6 -0.75878 0.00000 0.00000 -0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 -0.00000 0.00000 1.35409 D8 3.00361 0.00000 -0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 -0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 0.00000 -0.00000 0.00000 -0.00000 -1.01686 D11 1.05958 -0.00000 -0.00000 0.00000 -0.00000 1.05958 D12 3.12965 0.00000 -0.00000 0.00000 -0.00000 3.12965 D13 1.93617 0.00000 -0.00000 0.00000 0.00000 1.93617 D14 -2.27057 -0.00000 -0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 -0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 -0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 -0.00000 0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 -0.00000 0.00000 -3.12615 D24 -0.00321 -0.00000 -0.00000 0.00000 0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 -0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 0.00000 0.00000 -0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 -0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 -0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 -0.00000 0.00000 -2.99483 D33 -2.98587 0.00000 0.00000 -0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 -0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 0.00000 0.00000 -0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 -0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 -0.00000 -0.00000 0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 -0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 -0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 -0.00000 0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 -0.00000 0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 -0.00000 0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 -0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 -0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 -0.00000 -0.00000 -0.00000 1.21289 D48 -3.04498 -0.00000 0.00000 -0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 -0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 -0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 -0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 -0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 -0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 -0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 -0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 -0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 -0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 -0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 -0.00000 0.00000 1.88657 D64 -1.23761 0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 -0.00000 0.00000 -2.23446 D66 0.92454 -0.00000 -0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 0.00000 0.00000 -0.00000 0.00000 -0.14732 D68 3.01168 -0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12959 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 -0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 -0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 -0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 -0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 -0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 -0.00000 0.00000 0.00000 -0.00232 D79 0.00319 0.00000 -0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 -0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 -0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 -0.00000 0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 -0.00000 -0.00000 -0.00000 0.00368 D86 -3.12477 -0.00000 0.00001 -0.00000 0.00001 -3.12476 D87 3.12872 -0.00000 -0.00000 0.00000 -0.00000 3.12872 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95829 0.00000 0.00006 0.00000 0.00006 -2.95823 D90 0.18616 0.00000 0.00006 0.00000 0.00006 0.18622 D91 0.20046 0.00000 0.00006 0.00000 0.00006 0.20052 D92 -2.93827 0.00000 0.00006 0.00000 0.00006 -2.93821 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 -0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 -0.00000 -0.00000 -0.00000 3.13946 D101 -3.12973 -0.00000 0.00000 -0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00001 -0.00000 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00001 0.00000 0.00001 -3.11829 D105 3.13129 -0.00000 -0.00000 0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 -0.00000 0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 -0.00000 0.00000 -0.00000 -0.00753 D108 3.13730 0.00000 -0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 -0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 -0.00000 -0.00000 -0.00000 3.12315 D112 -0.01171 -0.00000 -0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 -0.00000 0.00000 0.00140 D114 -3.13818 0.00000 0.00000 -0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 -0.00000 0.00000 -0.00000 -3.14056 D119 3.13298 -0.00000 -0.00000 0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 -0.00000 0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 -0.00000 0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.008435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666342 2.622482 2 9 0 -3.555398 -0.966412 1.769294 3 9 0 -6.962337 -0.892108 -1.447334 4 8 0 -0.771059 0.250108 -1.225935 5 7 0 -2.107290 1.983595 0.748229 6 7 0 1.548477 -1.080828 0.259655 7 7 0 -1.831403 2.689223 -0.369662 8 7 0 -3.692639 3.487775 0.625284 9 7 0 8.589021 0.983219 -1.724636 10 6 0 -1.492579 -0.226752 -0.115883 11 6 0 -0.878225 -1.597556 0.293010 12 6 0 -1.353534 0.788752 1.046296 13 6 0 -2.971504 -0.419542 -0.464817 14 6 0 -0.803505 -2.546899 -0.904051 15 6 0 0.481441 -1.427268 0.908638 16 6 0 -3.932299 -0.775423 0.481624 17 6 0 -3.422678 -0.232976 -1.772410 18 6 0 2.645160 -0.978009 1.082926 19 6 0 -5.275447 -0.939933 0.183825 20 6 0 -4.760321 -0.388428 -2.123522 21 6 0 -3.225109 2.461879 1.316282 22 6 0 2.398284 -1.257582 2.404486 23 6 0 -5.667545 -0.739280 -1.133406 24 6 0 3.930255 -0.573914 0.500098 25 6 0 -2.810317 3.580032 -0.396356 26 6 0 5.129164 -0.655845 1.223955 27 6 0 3.962953 -0.088751 -0.816022 28 6 0 6.328588 -0.255210 0.657059 29 6 0 5.157640 0.313107 -1.393431 30 6 0 6.348408 0.233655 -0.657673 31 6 0 7.583537 0.646728 -1.246550 32 1 0 -1.543336 -2.020638 1.053518 33 1 0 -0.298606 1.051322 1.156146 34 1 0 -1.723740 0.385127 1.987498 35 1 0 -0.125567 -2.143516 -1.657499 36 1 0 -1.792200 -2.676837 -1.352164 37 1 0 -0.433341 -3.525586 -0.587632 38 1 0 -0.968635 1.203508 -1.299699 39 1 0 -2.689896 0.035175 -2.525501 40 1 0 -5.988764 -1.212170 0.953026 41 1 0 -5.102124 -0.241720 -3.142310 42 1 0 -3.647408 2.040618 2.217587 43 1 0 3.080203 -1.234542 3.243036 44 1 0 -2.879196 4.322346 -1.179246 45 1 0 5.130928 -1.048374 2.236120 46 1 0 3.033768 -0.031065 -1.373136 47 1 0 7.253810 -0.322612 1.220373 48 1 0 5.177851 0.690770 -2.410796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559711 4.266599 6.299652 0.000000 5 N 4.998815 3.441240 6.054887 2.947509 0.000000 6 N 2.562494 5.323687 8.682361 3.059185 4.795208 7 N 5.880284 4.572850 6.349315 2.794067 1.350446 8 N 7.090412 4.600802 5.845516 4.737629 2.188837 9 N 9.348665 12.786537 15.666477 9.401981 11.023923 10 C 3.819913 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595656 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149413 6.400368 2.815655 4.995524 15 C 1.750866 4.153214 7.826036 2.989774 4.285002 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226159 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935472 4.302285 5.609715 19 C 6.538954 2.339440 2.347033 4.867560 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876632 3.473829 5.731813 4.168592 1.341998 22 C 1.713969 5.994546 10.128738 5.049537 5.792116 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602626 11.069883 5.075486 6.561583 25 C 7.021411 5.090711 6.192242 3.991888 2.086369 26 C 4.708572 8.707208 12.385315 6.452545 7.717462 27 C 4.964609 7.998735 10.972963 4.763793 6.602223 28 C 6.082430 9.971763 13.471556 7.362472 8.728379 29 C 6.284087 9.357191 12.179873 5.931398 7.756058 30 C 6.762601 10.267215 13.381586 7.142128 8.748581 31 C 8.187967 11.652185 14.628425 8.364031 9.983912 32 H 2.799622 2.381622 6.073995 3.308868 4.055259 33 H 3.260589 3.879935 7.413525 2.557238 2.075300 34 H 3.274409 2.286754 6.393146 3.354398 2.058640 35 H 4.394228 4.989211 6.953533 2.516415 5.171827 36 H 4.824114 3.972143 5.470341 3.102527 5.121577 37 H 3.893256 4.674582 7.092397 3.844132 5.910813 38 H 5.154294 4.562742 6.351210 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390487 42 H 5.764204 3.041655 5.746415 4.830854 2.129372 43 H 2.451573 6.802575 11.089160 6.083429 6.594737 44 H 7.967110 6.092790 6.628307 4.585798 3.127419 45 H 4.443003 8.699247 12.642757 6.964576 7.987393 46 H 4.885012 7.359814 10.033396 3.818041 5.915194 47 H 6.789381 10.842268 14.475491 8.408980 9.652549 48 H 7.107215 9.822884 12.280796 6.081744 8.045130 6 7 8 9 10 6 N 0.000000 7 N 5.102246 0.000000 8 N 6.962407 2.256502 0.000000 9 N 7.600458 10.645733 12.752807 0.000000 10 C 3.180958 2.946543 4.380332 10.280602 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540593 2.417661 3.596303 10.323288 1.549594 13 C 4.625191 3.312598 4.120132 11.713267 1.531712 14 C 3.005893 5.362753 6.863181 10.067504 2.545410 15 C 1.296058 4.891707 6.454524 8.858749 2.527377 16 C 5.493764 4.140316 4.272345 12.835258 2.571047 17 C 5.436959 3.610970 4.434614 12.073206 2.543502 18 C 1.375158 5.966424 7.766618 6.859905 4.372918 19 C 6.825800 5.033742 4.722792 14.126720 3.861158 20 C 6.779371 4.596358 4.870403 13.425552 3.838605 21 C 6.037744 2.199207 1.322319 12.288502 3.504496 22 C 2.313810 6.415872 7.923592 7.771490 4.749072 23 C 7.357190 5.201338 4.986104 14.372412 4.327629 24 C 2.446966 6.678417 8.638374 5.392421 5.468737 25 C 6.415065 1.323830 1.353053 11.766591 4.038157 26 C 3.732533 7.885340 9.764845 4.832321 6.769547 27 C 2.823295 6.441346 8.571872 4.834790 5.502007 28 C 4.867139 8.735520 10.697474 3.509378 7.859320 29 C 4.207351 7.452567 9.616713 3.511855 6.793305 30 C 5.060503 8.545295 10.632869 2.592413 7.873156 31 C 6.455622 9.673770 11.778262 1.163095 9.187887 32 H 3.327577 4.928612 5.928364 10.927303 2.141985 33 H 2.959979 2.712984 4.211601 9.343096 2.162661 34 H 3.980185 3.297977 3.919007 10.976825 2.202735 35 H 2.758117 5.284294 7.046030 9.258781 2.814122 36 H 4.037985 5.455405 6.747178 11.013832 2.760630 37 H 3.259193 6.373848 7.828246 10.150129 3.496690 38 H 3.739736 1.953634 4.042726 9.569633 1.929140 39 H 5.192914 3.525425 4.780522 11.346988 2.703412 40 H 7.570206 5.852693 5.241096 14.983371 4.725388 41 H 7.517177 5.193805 5.485485 13.818745 4.710446 42 H 6.369784 3.226828 2.152147 12.899201 3.902478 43 H 3.357138 7.250614 8.661657 7.742306 5.762666 44 H 7.132251 2.102471 2.148144 11.956890 4.873165 45 H 4.091628 8.320684 10.051207 5.636786 7.076568 46 H 2.444197 5.663640 7.849871 5.658017 4.701787 47 H 5.835126 9.702600 11.605943 3.487271 8.848395 48 H 4.841717 7.568995 9.783998 3.491764 7.113587 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371766 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396943 5.990151 5.387964 22 C 3.912727 4.484228 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483941 6.970593 5.317216 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132841 26 C 6.151602 6.644080 8.278201 6.580354 4.721848 27 C 5.190709 5.701164 6.951221 5.363708 4.109380 28 C 7.339795 7.762497 9.368956 7.652167 5.968764 29 C 6.551823 6.969496 8.214748 6.629810 5.495021 30 C 7.515408 7.907689 9.344764 7.677372 6.295498 31 C 8.888671 9.227597 10.637525 8.981038 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173320 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473932 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701962 6.235200 5.548601 43 H 4.950110 5.345784 7.143918 5.831278 3.498589 44 H 6.420019 4.446006 4.796293 7.181278 6.979341 45 H 6.339337 6.843899 8.563871 6.879225 4.850103 46 H 4.531405 5.076826 6.085989 4.612389 3.697330 47 H 8.283446 8.680541 10.363701 8.624439 6.868946 48 H 7.015916 7.390540 8.451723 6.966306 6.128703 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417147 4.103815 6.807888 4.130215 4.723703 22 C 6.633713 7.237394 1.373183 7.994898 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218403 9.079862 25 C 4.582541 4.099700 7.261284 5.181077 4.747029 26 C 9.092605 9.071440 2.508776 10.460330 10.444090 27 C 8.030592 7.448693 2.476563 9.331251 8.825807 28 C 10.275563 10.049378 3.777757 11.633849 11.432991 29 C 9.344929 8.606026 3.756578 10.625777 9.969510 30 C 10.392746 9.845532 4.267536 11.713216 11.222279 31 C 11.731307 11.053831 5.696824 13.035219 12.418191 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576213 5.447885 5.721538 34 H 2.914149 4.171972 4.665156 4.198053 5.169110 35 H 4.575886 3.812388 4.067587 5.600031 4.977796 36 H 3.399732 2.967746 5.339086 4.184388 3.826428 37 H 4.577053 4.602295 4.331059 5.543171 5.560888 38 H 3.984041 2.882580 4.847208 5.034264 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320364 4.597805 7.070783 3.958584 5.097456 43 H 7.550587 8.273167 2.218366 8.902947 9.538850 44 H 5.463950 4.625816 7.983087 5.940670 5.159619 45 H 9.235520 9.481421 2.741140 10.607371 10.829533 46 H 7.247089 6.471930 2.660819 8.502543 7.838279 47 H 11.219617 11.088380 4.657048 12.587208 12.470978 48 H 9.670091 8.673520 4.626602 10.893241 10.000723 21 22 23 24 25 21 C 0.000000 22 C 6.829431 0.000000 23 C 4.713161 8.822863 0.000000 24 C 7.815461 2.537919 9.737219 0.000000 25 C 2.086972 7.640468 5.231008 7.968326 0.000000 26 C 8.917545 3.035367 11.051381 1.402877 9.143491 27 C 7.919638 3.766435 9.657661 1.403077 7.714485 28 C 9.954410 4.416508 12.138669 2.424502 9.966863 29 C 9.068089 4.950281 10.879326 2.424609 8.669215 30 C 10.025652 5.215754 12.064661 2.800011 9.754423 31 C 11.255653 6.621428 13.323850 4.229328 10.833251 32 H 4.794827 4.236005 4.840828 5.688540 5.922405 33 H 3.252651 3.763323 6.105228 4.577669 3.887588 34 H 2.649063 4.456843 5.153439 5.924507 4.131686 35 H 6.297634 4.863582 5.741086 4.854747 6.446500 36 H 5.964917 5.804038 4.338234 6.371785 6.410814 37 H 6.875216 4.702628 5.954684 5.379265 7.495093 38 H 3.676755 5.578001 5.087419 5.513403 3.139377 39 H 4.575440 7.201776 3.376996 7.304221 4.136880 40 H 4.611765 8.511837 2.163332 9.949847 5.906653 41 H 5.541812 9.383765 2.145451 9.744812 5.234351 42 H 1.080808 6.889372 4.799785 8.197958 3.146937 43 H 7.558629 1.081069 9.793959 2.946646 8.433477 44 H 3.131877 8.475289 5.779017 8.553489 1.081059 45 H 9.109957 2.745807 11.316194 2.163446 9.561143 46 H 7.254053 4.022265 8.733378 2.146481 6.938837 47 H 10.842985 5.084528 13.140597 3.409980 10.914719 48 H 9.361500 5.891436 11.013600 3.410166 8.730214 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812780 6.127528 8.077197 7.505798 8.383891 33 H 5.690316 4.832194 6.773169 6.067612 6.938394 34 H 6.973444 6.357890 8.186580 7.667415 8.495849 35 H 6.174799 4.652542 7.111892 5.832410 6.968712 36 H 7.656767 6.333042 8.709102 7.565827 8.673106 37 H 6.516036 5.584926 7.613692 6.829637 7.754283 38 H 6.856323 5.120980 7.694558 6.191352 7.408908 39 H 8.699059 6.870086 9.567971 7.933640 9.231420 40 H 11.135135 10.169969 12.358015 11.492373 12.525596 41 H 11.131712 9.360056 12.045604 10.422531 11.726640 42 H 9.235066 8.464904 10.355026 9.672259 10.556920 43 H 2.934250 4.309064 4.265955 5.311100 5.296441 44 H 9.730960 8.148909 10.445541 8.983908 10.106340 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250141 3.316146 0.000000 34 H 9.856618 2.587000 1.779317 0.000000 35 H 8.208814 3.061827 4.260696 4.715315 0.000000 36 H 9.947949 2.505960 4.735146 4.531408 1.776324 37 H 9.061606 2.488038 4.899694 4.856965 1.774671 38 H 8.570442 4.032744 2.550152 3.470676 3.470065 39 H 10.370783 4.283730 4.506146 4.628508 3.475040 40 H 13.874473 4.519463 6.127198 4.670323 6.485316 41 H 12.857264 5.782257 6.574380 6.174249 5.530606 42 H 11.835426 4.719743 3.649635 2.548351 6.702733 43 H 6.631408 5.175814 4.582208 5.222794 5.926081 44 H 11.089792 6.855888 4.776306 5.183149 7.044045 45 H 4.584501 6.847601 5.920718 7.007368 6.632521 46 H 4.601720 5.549499 4.321290 5.839603 3.811130 47 H 2.670963 8.961078 7.676640 9.038018 8.127302 48 H 2.672964 8.032906 6.545583 8.189650 6.060271 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088298 4.639655 2.414608 0.000000 40 H 5.007025 6.211944 6.009323 4.953640 0.000000 41 H 4.482188 6.253614 4.750751 2.505188 4.301126 42 H 6.199944 7.012996 4.499764 5.237892 4.202582 43 H 6.851014 5.680483 6.555426 8.257254 9.353652 44 H 7.085197 8.241496 3.659495 4.497563 6.696780 45 H 7.966013 6.713511 7.401192 9.220217 11.194673 46 H 5.503682 4.984932 4.189128 5.838893 9.392131 47 H 9.694875 8.521749 8.734323 10.631880 13.275110 48 H 7.813008 7.251694 6.267115 7.895848 11.816505 41 42 43 44 45 41 H 0.000000 42 H 6.004478 0.000000 43 H 10.426352 7.552415 0.000000 44 H 5.442952 4.163520 9.270923 0.000000 45 H 11.588509 9.305987 2.292163 10.230905 0.000000 46 H 8.328691 7.862778 4.770698 7.345265 4.296478 47 H 13.103764 11.198921 4.726709 11.402263 2.462743 48 H 10.348069 10.056302 6.330306 8.923064 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991649617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448165743 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2805. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3395 3198. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2805. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3344 2940. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000269 -0.000000769 -0.000000514 2 9 0.000000192 -0.000000209 0.000000281 3 9 -0.000000285 0.000000893 0.000000779 4 8 -0.000000150 0.000000362 0.000000204 5 7 0.000000167 -0.000000017 0.000000919 6 7 -0.000000138 -0.000000223 -0.000000496 7 7 0.000000208 0.000000229 0.000000939 8 7 0.000000354 0.000000027 0.000001558 9 7 -0.000000210 -0.000000228 -0.000000942 10 6 -0.000000052 0.000000118 0.000000161 11 6 -0.000000075 -0.000000028 -0.000000287 12 6 0.000000224 -0.000000216 0.000000406 13 6 -0.000000100 0.000000342 0.000000308 14 6 -0.000000305 0.000000297 -0.000000546 15 6 0.000000140 -0.000000251 -0.000000489 16 6 0.000000055 0.000000170 0.000000348 17 6 -0.000000242 0.000000708 0.000000484 18 6 0.000000018 -0.000000510 -0.000000671 19 6 -0.000000041 0.000000333 0.000000541 20 6 -0.000000307 0.000000910 0.000000594 21 6 0.000000392 -0.000000109 0.000001114 22 6 0.000000258 -0.000000841 -0.000000566 23 6 -0.000000198 0.000000716 0.000000632 24 6 0.000000135 -0.000000439 -0.000000652 25 6 0.000000254 0.000000316 0.000001318 26 6 0.000000174 -0.000000710 -0.000000886 27 6 -0.000000153 -0.000000102 -0.000000619 28 6 0.000000049 -0.000000656 -0.000000966 29 6 -0.000000096 -0.000000034 -0.000000662 30 6 -0.000000047 -0.000000320 -0.000000827 31 6 -0.000000101 -0.000000247 -0.000000919 32 1 0.000000010 -0.000000176 -0.000000289 33 1 0.000000271 -0.000000286 0.000000336 34 1 0.000000329 -0.000000401 0.000000361 35 1 -0.000000399 0.000000425 -0.000000519 36 1 -0.000000378 0.000000480 -0.000000426 37 1 -0.000000342 0.000000180 -0.000000853 38 1 -0.000000082 0.000000404 0.000000471 39 1 -0.000000359 0.000000853 0.000000417 40 1 0.000000055 0.000000188 0.000000563 41 1 -0.000000464 0.000001201 0.000000683 42 1 0.000000505 -0.000000298 0.000001035 43 1 0.000000390 -0.000001095 -0.000000754 44 1 0.000000165 0.000000530 0.000001555 45 1 0.000000248 -0.000000978 -0.000001015 46 1 -0.000000206 0.000000112 -0.000000438 47 1 0.000000158 -0.000000875 -0.000001117 48 1 -0.000000290 0.000000225 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001558 RMS 0.000000540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000020 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 105 DE= -3.64D-12 DEPred=-4.01D-11 R= 9.08D-02 Trust test= 9.08D-02 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00136 0.00324 0.00367 0.00489 0.00544 Eigenvalues --- 0.00828 0.01009 0.01318 0.01403 0.01511 Eigenvalues --- 0.01815 0.01863 0.01897 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02351 Eigenvalues --- 0.02478 0.02503 0.02556 0.02821 0.03987 Eigenvalues --- 0.04749 0.04946 0.05087 0.05513 0.05650 Eigenvalues --- 0.05701 0.05706 0.05913 0.06568 0.06601 Eigenvalues --- 0.07517 0.07974 0.08327 0.09224 0.12426 Eigenvalues --- 0.14661 0.14977 0.15894 0.15942 0.16000 Eigenvalues --- 0.16002 0.16003 0.16006 0.16010 0.16013 Eigenvalues --- 0.16029 0.16086 0.16205 0.16558 0.16905 Eigenvalues --- 0.17427 0.19498 0.20389 0.21861 0.22278 Eigenvalues --- 0.22689 0.22845 0.23429 0.23871 0.24094 Eigenvalues --- 0.24565 0.24708 0.24817 0.24997 0.25046 Eigenvalues --- 0.25169 0.25482 0.25872 0.26271 0.27410 Eigenvalues --- 0.27913 0.28925 0.29598 0.31587 0.31961 Eigenvalues --- 0.32905 0.33233 0.34229 0.34440 0.34472 Eigenvalues --- 0.34534 0.34648 0.34758 0.34935 0.35322 Eigenvalues --- 0.35351 0.35394 0.35440 0.35479 0.35533 Eigenvalues --- 0.35571 0.35903 0.36014 0.36063 0.36269 Eigenvalues --- 0.37052 0.41145 0.41769 0.42421 0.42713 Eigenvalues --- 0.42885 0.44703 0.45358 0.45418 0.46024 Eigenvalues --- 0.46481 0.46747 0.47043 0.47449 0.47635 Eigenvalues --- 0.48299 0.49562 0.49732 0.50108 0.52311 Eigenvalues --- 0.52817 0.53830 0.55099 0.56278 0.60638 Eigenvalues --- 0.64670 0.65667 1.26617 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-5.27541868D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.81854 0.18146 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 -0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 -0.00000 0.00000 -0.00000 2.56100 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 0.00000 0.00000 -0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 -0.00000 0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 -0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 -0.00000 0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 -0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 0.00000 2.83880 R21 2.06987 0.00000 -0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 -0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 -0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 -0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 -0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 -0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 -0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 -0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 -0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 -0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 -0.00000 0.00000 1.56037 A2 1.86160 0.00000 -0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 -0.00000 0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 -0.00000 0.00000 1.95712 A7 1.78977 -0.00000 -0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 -0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 -0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 -0.00000 0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 -0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 0.00000 -0.00000 1.85755 A18 1.92501 0.00000 -0.00000 0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 -0.00000 0.00000 0.00000 1.91059 A20 1.88478 0.00000 -0.00000 0.00000 0.00000 1.88478 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 -0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 -0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 -0.00000 0.00000 -0.00000 1.92875 A32 1.92375 0.00000 -0.00000 0.00000 -0.00000 1.92375 A33 1.89956 0.00000 -0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 0.00000 1.89491 A36 1.98368 0.00000 -0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 0.00000 -0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 0.00000 2.04551 A41 2.15579 0.00000 -0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 -0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 -0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 -0.00000 0.00000 -0.00000 2.00156 A46 2.07270 0.00000 -0.00000 0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 0.00000 0.00000 -0.00000 0.00000 2.11215 A50 2.12185 0.00000 -0.00000 0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 0.00000 2.06749 A52 2.12328 0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 -0.00000 0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 -0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 0.00000 1.92203 A58 2.11033 0.00000 -0.00000 0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 -0.00000 0.00000 2.25076 A60 2.06930 0.00000 -0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 0.00000 2.08622 A62 2.12766 -0.00000 -0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 -0.00000 0.00000 2.12618 A64 2.08067 -0.00000 -0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 -0.00000 0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 -0.00000 0.00000 0.00000 2.12206 A68 2.15565 0.00000 0.00000 -0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 0.00000 2.09853 A71 2.07661 0.00000 -0.00000 0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 0.00000 2.10711 A73 2.07157 0.00000 -0.00000 0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 0.00000 2.09081 A79 2.10281 -0.00000 -0.00000 0.00000 -0.00000 2.10281 A80 2.08956 0.00000 -0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 -0.00000 0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 0.00000 2.09596 A84 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 -0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 -0.00000 0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 -0.00000 0.00000 3.12487 D5 -2.84285 0.00000 -0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 -0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 -0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 -0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 0.00000 3.12965 D13 1.93617 -0.00000 -0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 -0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 -0.00000 -0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 0.00000 -0.00000 0.00000 0.00000 -0.02250 D17 3.12512 0.00000 0.00000 -0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 -0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12615 0.00000 -0.00000 0.00000 -0.00000 -3.12615 D24 -0.00321 -0.00000 -0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 -0.00000 0.00000 -0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 0.00000 0.01894 D27 -3.12899 -0.00000 -0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 0.00000 -0.00000 0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 -0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 -0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 -0.00000 -0.00000 -0.00000 1.23792 D32 -2.99483 -0.00000 -0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 -0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83183 0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 -0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 -0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 -0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 -0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 -0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 -0.00000 0.00000 -1.04855 D58 3.13723 0.00000 0.00000 -0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 -0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 0.00000 -1.02879 D63 1.88657 -0.00000 -0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 -0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 -0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 -0.00000 -0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 -0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 -0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 -0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 -0.00000 0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 0.00000 0.01663 D75 0.00258 0.00000 -0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 -0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 -0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 -0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 -0.00000 0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 0.00000 -0.00000 -0.00000 -0.00000 -3.12476 D87 3.12872 0.00000 0.00000 -0.00000 0.00000 3.12872 D88 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D89 -2.95823 -0.00000 -0.00001 0.00000 -0.00001 -2.95824 D90 0.18622 -0.00000 -0.00001 0.00000 -0.00001 0.18621 D91 0.20052 -0.00000 -0.00001 -0.00000 -0.00001 0.20051 D92 -2.93821 -0.00000 -0.00001 -0.00000 -0.00001 -2.93822 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 -0.00000 0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 -0.00000 0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00000 0.00000 -0.00000 0.02615 D103 0.00902 0.00000 -0.00000 0.00000 -0.00000 0.00902 D104 -3.11829 -0.00000 -0.00000 0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00753 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 -0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 0.00000 -0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 -0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 -0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.073642D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666342 2.622481 2 9 0 -3.555399 -0.966414 1.769292 3 9 0 -6.962337 -0.892107 -1.447337 4 8 0 -0.771058 0.250111 -1.225933 5 7 0 -2.107292 1.983594 0.748233 6 7 0 1.548477 -1.080828 0.259654 7 7 0 -1.831405 2.689224 -0.369658 8 7 0 -3.692641 3.487774 0.625290 9 7 0 8.589022 0.983214 -1.724638 10 6 0 -1.492579 -0.226752 -0.115882 11 6 0 -0.878225 -1.597555 0.293009 12 6 0 -1.353535 0.788751 1.046298 13 6 0 -2.971504 -0.419542 -0.464818 14 6 0 -0.803504 -2.546897 -0.904053 15 6 0 0.481441 -1.427268 0.908637 16 6 0 -3.932299 -0.775423 0.481623 17 6 0 -3.422677 -0.232974 -1.772411 18 6 0 2.645160 -0.978009 1.082925 19 6 0 -5.275447 -0.939934 0.183822 20 6 0 -4.760320 -0.388425 -2.123523 21 6 0 -3.225110 2.461877 1.316287 22 6 0 2.398284 -1.257581 2.404486 23 6 0 -5.667544 -0.739279 -1.133408 24 6 0 3.930255 -0.573914 0.500098 25 6 0 -2.810320 3.580033 -0.396350 26 6 0 5.129163 -0.655833 1.223958 27 6 0 3.962956 -0.088764 -0.816027 28 6 0 6.328587 -0.255199 0.657063 29 6 0 5.157642 0.313093 -1.393436 30 6 0 6.348409 0.233652 -0.657674 31 6 0 7.583539 0.646724 -1.246551 32 1 0 -1.543336 -2.020639 1.053516 33 1 0 -0.298607 1.051321 1.156149 34 1 0 -1.723741 0.385125 1.987499 35 1 0 -0.125567 -2.143513 -1.657501 36 1 0 -1.792199 -2.676835 -1.352167 37 1 0 -0.433340 -3.525585 -0.587636 38 1 0 -0.968635 1.203510 -1.299696 39 1 0 -2.689895 0.035178 -2.525501 40 1 0 -5.988764 -1.212172 0.953023 41 1 0 -5.102123 -0.241716 -3.142311 42 1 0 -3.647409 2.040615 2.217591 43 1 0 3.080203 -1.234543 3.243036 44 1 0 -2.879199 4.322347 -1.179238 45 1 0 5.130925 -1.048351 2.236128 46 1 0 3.033772 -0.031086 -1.373144 47 1 0 7.253807 -0.322592 1.220379 48 1 0 5.177856 0.690746 -2.410805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559709 4.266599 6.299652 0.000000 5 N 4.998814 3.441239 6.054886 2.947510 0.000000 6 N 2.562493 5.323688 8.682361 3.059185 4.795210 7 N 5.880283 4.572849 6.349313 2.794068 1.350446 8 N 7.090410 4.600801 5.845515 4.737630 2.188836 9 N 9.348665 12.786538 15.666477 9.401981 11.023927 10 C 3.819912 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595654 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827262 14 C 3.952129 4.149413 6.400368 2.815655 4.995524 15 C 1.750866 4.153215 7.826036 2.989773 4.285002 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226159 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238443 9.935472 4.302285 5.609715 19 C 6.538955 2.339440 2.347033 4.867559 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876630 3.473829 5.731814 4.168593 1.341998 22 C 1.713969 5.994546 10.128738 5.049536 5.792115 23 C 7.491777 3.597001 1.341043 4.996301 4.861070 24 C 3.977937 7.602627 11.069883 5.075486 6.561585 25 C 7.021409 5.090710 6.192241 3.991888 2.086369 26 C 4.708572 8.707208 12.385314 6.452543 7.717458 27 C 4.964609 7.998738 10.972964 4.763796 6.602233 28 C 6.082430 9.971763 13.471555 7.362471 8.728376 29 C 6.284088 9.357194 12.179873 5.931401 7.756068 30 C 6.762602 10.267217 13.381586 7.142129 8.748585 31 C 8.187968 11.652187 14.628425 8.364031 9.983916 32 H 2.799623 2.381622 6.073996 3.308868 4.055259 33 H 3.260587 3.879935 7.413525 2.557238 2.075300 34 H 3.274408 2.286754 6.393146 3.354398 2.058640 35 H 4.394229 4.989211 6.953532 2.516415 5.171827 36 H 4.824114 3.972143 5.470341 3.102527 5.121577 37 H 3.893257 4.674582 7.092397 3.844133 5.910813 38 H 5.154292 4.562742 6.351210 0.976446 2.469632 39 H 6.420027 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578363 2.609984 5.840426 5.031966 41 H 8.335921 5.200134 2.599297 4.761566 5.390487 42 H 5.764202 3.041655 5.746416 4.830854 2.129372 43 H 2.451573 6.802575 11.089160 6.083428 6.594736 44 H 7.967108 6.092789 6.628305 4.585798 3.127419 45 H 4.443003 8.699246 12.642757 6.964573 7.987384 46 H 4.885013 7.359818 10.033397 3.818047 5.915210 47 H 6.789381 10.842267 14.475490 8.408978 9.652543 48 H 7.107216 9.822889 12.280797 6.081748 8.045144 6 7 8 9 10 6 N 0.000000 7 N 5.102247 0.000000 8 N 6.962409 2.256502 0.000000 9 N 7.600457 10.645738 12.752813 0.000000 10 C 3.180959 2.946543 4.380332 10.280603 0.000000 11 C 2.481331 4.441188 5.821677 10.017986 1.556832 12 C 3.540594 2.417661 3.596303 10.323291 1.549594 13 C 4.625191 3.312597 4.120132 11.713268 1.531712 14 C 3.005893 5.362753 6.863181 10.067502 2.545410 15 C 1.296058 4.891707 6.454524 8.858749 2.527377 16 C 5.493765 4.140315 4.272344 12.835259 2.571047 17 C 5.436958 3.610969 4.434615 12.073206 2.543502 18 C 1.375158 5.966425 7.766619 6.859906 4.372918 19 C 6.825800 5.033741 4.722792 14.126720 3.861158 20 C 6.779371 4.596358 4.870403 13.425552 3.838605 21 C 6.037745 2.199207 1.322319 12.288507 3.504496 22 C 2.313810 6.415872 7.923591 7.771491 4.749072 23 C 7.357190 5.201337 4.986104 14.372412 4.327629 24 C 2.446966 6.678419 8.638376 5.392421 5.468738 25 C 6.415066 1.323831 1.353053 11.766597 4.038157 26 C 3.732534 7.885336 9.764840 4.832320 6.769546 27 C 2.823294 6.441357 8.571883 4.834790 5.502010 28 C 4.867139 8.735517 10.697470 3.509378 7.859319 29 C 4.207350 7.452577 9.616724 3.511855 6.793308 30 C 5.060503 8.545299 10.632873 2.592412 7.873157 31 C 6.455622 9.673775 11.778267 1.163095 9.187888 32 H 3.327577 4.928612 5.928364 10.927303 2.141985 33 H 2.959980 2.712984 4.211601 9.343100 2.162661 34 H 3.980186 3.297977 3.919007 10.976828 2.202735 35 H 2.758116 5.284294 7.046030 9.258779 2.814123 36 H 4.037985 5.455405 6.747178 11.013830 2.760630 37 H 3.259192 6.373848 7.828246 10.150126 3.496690 38 H 3.739736 1.953635 4.042727 9.569635 1.929140 39 H 5.192914 3.525425 4.780523 11.346988 2.703412 40 H 7.570206 5.852692 5.241095 14.983372 4.725388 41 H 7.517177 5.193805 5.485485 13.818744 4.710446 42 H 6.369785 3.226828 2.152147 12.899206 3.902478 43 H 3.357138 7.250613 8.661656 7.742307 5.762665 44 H 7.132253 2.102471 2.148145 11.956896 4.873165 45 H 4.091630 8.320674 10.051196 5.636786 7.076566 46 H 2.444195 5.663658 7.849888 5.658017 4.701792 47 H 5.835127 9.702594 11.605936 3.487271 8.848393 48 H 4.841716 7.569011 9.784015 3.491764 7.113591 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371766 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396943 5.990151 5.387964 22 C 3.912727 4.484227 6.145717 4.781236 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483943 6.970594 5.317216 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132841 26 C 6.151603 6.644076 8.278200 6.580357 4.721849 27 C 5.190708 5.701171 6.951223 5.363703 4.109380 28 C 7.339795 7.762495 9.368955 7.652169 5.968764 29 C 6.551822 6.969503 8.214749 6.629805 5.495021 30 C 7.515408 7.907692 9.344765 7.677371 6.295498 31 C 8.888671 9.227600 10.637526 8.981036 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610200 34 H 2.741754 1.088957 2.866751 4.219557 3.051482 35 H 2.160799 4.173320 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473932 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701963 6.235200 5.548601 43 H 4.950110 5.345784 7.143918 5.831278 3.498589 44 H 6.420019 4.446006 4.796293 7.181278 6.979341 45 H 6.339339 6.843892 8.563870 6.879232 4.850104 46 H 4.531403 5.076839 6.085992 4.612380 3.697329 47 H 8.283447 8.680537 10.363700 8.624443 6.868947 48 H 7.015914 7.390550 8.451726 6.966298 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417147 4.103816 6.807888 4.130214 4.723704 22 C 6.633713 7.237394 1.373183 7.994898 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865158 7.703645 1.467805 9.218403 9.079862 25 C 4.582540 4.099700 7.261285 5.181076 4.747029 26 C 9.092604 9.071439 2.508776 10.460330 10.444089 27 C 8.030594 7.448694 2.476563 9.331253 8.825808 28 C 10.275563 10.049377 3.777757 11.633848 11.432990 29 C 9.344932 8.606026 3.756578 10.625779 9.969510 30 C 10.392747 9.845532 4.267536 11.713217 11.222279 31 C 11.731308 11.053831 5.696824 13.035220 12.418190 32 H 2.754046 3.835822 4.316415 3.981576 4.806942 33 H 4.122584 4.470535 3.576214 5.447885 5.721538 34 H 2.914149 4.171972 4.665156 4.198053 5.169110 35 H 4.575886 3.812388 4.067587 5.600031 4.977795 36 H 3.399732 2.967746 5.339086 4.184388 3.826428 37 H 4.577053 4.602295 4.331059 5.543171 5.560888 38 H 3.984040 2.882580 4.847208 5.034263 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638076 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320364 4.597806 7.070783 3.958584 5.097457 43 H 7.550588 8.273167 2.218366 8.902947 9.538850 44 H 5.463950 4.625816 7.983088 5.940669 5.159619 45 H 9.235518 9.481420 2.741141 10.607370 10.829533 46 H 7.247092 6.471932 2.660819 8.502545 7.838280 47 H 11.219616 11.088378 4.657048 12.587207 12.470977 48 H 9.670094 8.673521 4.626602 10.893243 10.000724 21 22 23 24 25 21 C 0.000000 22 C 6.829429 0.000000 23 C 4.713161 8.822863 0.000000 24 C 7.815462 2.537919 9.737219 0.000000 25 C 2.086972 7.640467 5.231007 7.968328 0.000000 26 C 8.917540 3.035366 11.051381 1.402877 9.143486 27 C 7.919648 3.766436 9.657662 1.403077 7.714497 28 C 9.954407 4.416508 12.138669 2.424502 9.966860 29 C 9.068099 4.950282 10.879327 2.424609 8.669227 30 C 10.025656 5.215754 12.064661 2.800012 9.754428 31 C 11.255657 6.621429 13.323851 4.229328 10.833256 32 H 4.794826 4.236005 4.840828 5.688540 5.922405 33 H 3.252650 3.763322 6.105228 4.577671 3.887588 34 H 2.649063 4.456842 5.153439 5.924508 4.131686 35 H 6.297634 4.863582 5.741085 4.854747 6.446501 36 H 5.964917 5.804039 4.338234 6.371785 6.410814 37 H 6.875216 4.702629 5.954684 5.379264 7.495093 38 H 3.676756 5.577999 5.087418 5.513404 3.139378 39 H 4.575440 7.201775 3.376996 7.304220 4.136880 40 H 4.611765 8.511837 2.163332 9.949847 5.906652 41 H 5.541812 9.383764 2.145451 9.744811 5.234350 42 H 1.080808 6.889371 4.799786 8.197960 3.146937 43 H 7.558628 1.081069 9.793959 2.946647 8.433476 44 H 3.131877 8.475288 5.779016 8.553491 1.081059 45 H 9.109947 2.745806 11.316193 2.163446 9.561132 46 H 7.254069 4.022266 8.733379 2.146481 6.938855 47 H 10.842978 5.084528 13.140596 3.409980 10.914712 48 H 9.361515 5.891437 11.013601 3.410166 8.730232 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812781 6.127527 8.077198 7.505797 8.383891 33 H 5.690313 4.832203 6.773166 6.067621 6.938397 34 H 6.973441 6.357897 8.186578 7.667421 8.495851 35 H 6.174802 4.652536 7.111894 5.832404 6.968710 36 H 7.656770 6.333038 8.709104 7.565822 8.673105 37 H 6.516040 5.584919 7.613695 6.829630 7.754281 38 H 6.856320 5.120986 7.694556 6.191358 7.408910 39 H 8.699058 6.870086 9.567970 7.933640 9.231419 40 H 11.135134 10.169971 12.358015 11.492375 12.525597 41 H 11.131712 9.360056 12.045603 10.422531 11.726639 42 H 9.235061 8.464912 10.355023 9.672269 10.556924 43 H 2.934249 4.309066 4.265955 5.311102 5.296443 44 H 9.730955 8.148920 10.445537 8.983920 10.106344 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250144 3.316146 0.000000 34 H 9.856620 2.587000 1.779317 0.000000 35 H 8.208812 3.061827 4.260696 4.715315 0.000000 36 H 9.947947 2.505960 4.735146 4.531407 1.776323 37 H 9.061604 2.488038 4.899694 4.856964 1.774671 38 H 8.570444 4.032744 2.550152 3.470676 3.470065 39 H 10.370783 4.283731 4.506146 4.628508 3.475040 40 H 13.874474 4.519464 6.127198 4.670324 6.485316 41 H 12.857264 5.782257 6.574380 6.174249 5.530606 42 H 11.835430 4.719743 3.649635 2.548350 6.702733 43 H 6.631409 5.175814 4.582207 5.222793 5.926082 44 H 11.089798 6.855888 4.776306 5.183149 7.044045 45 H 4.584501 6.847603 5.920709 7.007361 6.632528 46 H 4.601720 5.549497 4.321305 5.839613 3.811119 47 H 2.670963 8.961079 7.676635 9.038014 8.127306 48 H 2.672964 8.032904 6.545596 8.189660 6.060263 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812267 0.000000 39 H 3.088298 4.639655 2.414608 0.000000 40 H 5.007025 6.211944 6.009323 4.953640 0.000000 41 H 4.482188 6.253614 4.750750 2.505188 4.301126 42 H 6.199944 7.012996 4.499764 5.237893 4.202582 43 H 6.851014 5.680484 6.555426 8.257254 9.353653 44 H 7.085197 8.241496 3.659496 4.497563 6.696778 45 H 7.966019 6.713521 7.401187 9.220215 11.194672 46 H 5.503674 4.984918 4.189139 5.838894 9.392134 47 H 9.694879 8.521755 8.734319 10.631878 13.275109 48 H 7.813001 7.251683 6.267124 7.895849 11.816507 41 42 43 44 45 41 H 0.000000 42 H 6.004479 0.000000 43 H 10.426352 7.552414 0.000000 44 H 5.442951 4.163520 9.270922 0.000000 45 H 11.588508 9.305977 2.292159 10.230895 0.000000 46 H 8.328691 7.862792 4.770700 7.345284 4.296478 47 H 13.103763 11.198915 4.726707 11.402256 2.462742 48 H 10.348069 10.056316 6.330308 8.923083 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631487 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991227760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4447743915 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3483 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 809 242. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000259 -0.000000764 -0.000000533 2 9 0.000000193 -0.000000210 0.000000281 3 9 -0.000000273 0.000000893 0.000000780 4 8 -0.000000151 0.000000377 0.000000182 5 7 0.000000271 -0.000000049 0.000000844 6 7 -0.000000052 -0.000000215 -0.000000486 7 7 0.000000147 0.000000224 0.000000998 8 7 0.000000334 0.000000113 0.000001471 9 7 -0.000000141 -0.000000200 -0.000000974 10 6 -0.000000039 0.000000141 0.000000191 11 6 -0.000000051 -0.000000039 -0.000000282 12 6 0.000000220 -0.000000190 0.000000412 13 6 -0.000000085 0.000000335 0.000000329 14 6 -0.000000318 0.000000294 -0.000000536 15 6 0.000000037 -0.000000274 -0.000000437 16 6 0.000000029 0.000000161 0.000000374 17 6 -0.000000261 0.000000713 0.000000441 18 6 0.000000103 -0.000000506 -0.000000623 19 6 -0.000000053 0.000000337 0.000000518 20 6 -0.000000328 0.000000907 0.000000595 21 6 0.000000414 -0.000000131 0.000001118 22 6 0.000000252 -0.000000822 -0.000000647 23 6 -0.000000186 0.000000715 0.000000650 24 6 0.000000047 -0.000000435 -0.000000714 25 6 0.000000262 0.000000295 0.000001339 26 6 0.000000180 -0.000000725 -0.000000891 27 6 -0.000000091 -0.000000074 -0.000000612 28 6 0.000000096 -0.000000634 -0.000001072 29 6 -0.000000073 -0.000000032 -0.000000586 30 6 -0.000000012 -0.000000297 -0.000000870 31 6 -0.000000306 -0.000000321 -0.000000819 32 1 0.000000010 -0.000000176 -0.000000295 33 1 0.000000249 -0.000000291 0.000000331 34 1 0.000000329 -0.000000405 0.000000365 35 1 -0.000000388 0.000000432 -0.000000532 36 1 -0.000000384 0.000000478 -0.000000429 37 1 -0.000000339 0.000000176 -0.000000853 38 1 -0.000000078 0.000000395 0.000000475 39 1 -0.000000351 0.000000853 0.000000412 40 1 0.000000062 0.000000190 0.000000562 41 1 -0.000000459 0.000001199 0.000000686 42 1 0.000000479 -0.000000316 0.000001082 43 1 0.000000391 -0.000001093 -0.000000757 44 1 0.000000159 0.000000520 0.000001570 45 1 0.000000251 -0.000001008 -0.000000999 46 1 -0.000000195 0.000000130 -0.000000424 47 1 0.000000140 -0.000000900 -0.000001116 48 1 -0.000000303 0.000000233 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001570 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000023 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 106 DE= 4.23D-11 DEPred=-2.07D-12 R=-2.04D+01 Trust test=-2.04D+01 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00161 0.00312 0.00365 0.00469 0.00543 Eigenvalues --- 0.00823 0.01009 0.01296 0.01404 0.01511 Eigenvalues --- 0.01815 0.01860 0.01897 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02352 Eigenvalues --- 0.02478 0.02503 0.02553 0.02821 0.03988 Eigenvalues --- 0.04749 0.04946 0.05090 0.05513 0.05651 Eigenvalues --- 0.05700 0.05702 0.05910 0.06562 0.06593 Eigenvalues --- 0.07518 0.07972 0.08320 0.09213 0.12421 Eigenvalues --- 0.14621 0.14975 0.15887 0.15937 0.16000 Eigenvalues --- 0.16002 0.16003 0.16007 0.16010 0.16013 Eigenvalues --- 0.16037 0.16088 0.16195 0.16557 0.16902 Eigenvalues --- 0.17432 0.19506 0.20388 0.21831 0.22264 Eigenvalues --- 0.22644 0.22823 0.23411 0.23866 0.24093 Eigenvalues --- 0.24572 0.24713 0.24818 0.24997 0.25045 Eigenvalues --- 0.25168 0.25479 0.25871 0.26275 0.27371 Eigenvalues --- 0.27902 0.28915 0.29598 0.31645 0.31952 Eigenvalues --- 0.32928 0.33253 0.34234 0.34441 0.34471 Eigenvalues --- 0.34536 0.34648 0.34759 0.34937 0.35327 Eigenvalues --- 0.35352 0.35396 0.35442 0.35481 0.35534 Eigenvalues --- 0.35572 0.35900 0.36015 0.36059 0.36280 Eigenvalues --- 0.37050 0.41152 0.41761 0.42426 0.42718 Eigenvalues --- 0.42875 0.44681 0.45356 0.45405 0.46056 Eigenvalues --- 0.46479 0.46761 0.47031 0.47447 0.47635 Eigenvalues --- 0.48295 0.49573 0.49694 0.50111 0.52279 Eigenvalues --- 0.52812 0.53828 0.55083 0.56282 0.60672 Eigenvalues --- 0.64658 0.65727 1.26671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-9.45934692D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60899243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 -0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 -0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00000 1.88657 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92454 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01168 -0.00000 0.00000 0.00000 0.00000 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95824 0.00000 0.00000 0.00004 0.00004 -2.95820 D90 0.18621 0.00000 0.00000 0.00004 0.00004 0.18625 D91 0.20051 0.00000 0.00000 0.00004 0.00004 0.20055 D92 -2.93822 0.00000 0.00000 0.00004 0.00004 -2.93818 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.842880D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666338 2.622486 2 9 0 -3.555398 -0.966405 1.769297 3 9 0 -6.962338 -0.892113 -1.447330 4 8 0 -0.771059 0.250103 -1.225937 5 7 0 -2.107288 1.983597 0.748221 6 7 0 1.548477 -1.080829 0.259657 7 7 0 -1.831401 2.689221 -0.369672 8 7 0 -3.692638 3.487776 0.625269 9 7 0 8.589019 0.983228 -1.724631 10 6 0 -1.492579 -0.226754 -0.115882 11 6 0 -0.878226 -1.597556 0.293014 12 6 0 -1.353532 0.788754 1.046292 13 6 0 -2.971504 -0.419544 -0.464816 14 6 0 -0.803506 -2.546903 -0.904044 15 6 0 0.481441 -1.427267 0.908641 16 6 0 -3.932298 -0.775420 0.481627 17 6 0 -3.422678 -0.232983 -1.772409 18 6 0 2.645160 -0.978009 1.082927 19 6 0 -5.275447 -0.939931 0.183829 20 6 0 -4.760321 -0.388435 -2.123520 21 6 0 -3.225108 2.461882 1.316272 22 6 0 2.398285 -1.257579 2.404488 23 6 0 -5.667545 -0.739283 -1.133403 24 6 0 3.930255 -0.573914 0.500099 25 6 0 -2.810315 3.580030 -0.396371 26 6 0 5.129169 -0.655878 1.223943 27 6 0 3.962948 -0.088717 -0.816009 28 6 0 6.328593 -0.255241 0.657049 29 6 0 5.157634 0.313143 -1.393416 30 6 0 6.348407 0.233659 -0.657670 31 6 0 7.583536 0.646734 -1.246546 32 1 0 -1.543336 -2.020636 1.053524 33 1 0 -0.298604 1.051325 1.156141 34 1 0 -1.723738 0.385134 1.987496 35 1 0 -0.125568 -2.143522 -1.657493 36 1 0 -1.792201 -2.676842 -1.352156 37 1 0 -0.433341 -3.525589 -0.587622 38 1 0 -0.968634 1.203502 -1.299703 39 1 0 -2.689896 0.035164 -2.525502 40 1 0 -5.988764 -1.212165 0.953032 41 1 0 -5.102124 -0.241732 -3.142309 42 1 0 -3.647408 2.040625 2.217577 43 1 0 3.080205 -1.234535 3.243037 44 1 0 -2.879194 4.322341 -1.179262 45 1 0 5.130936 -1.048437 2.236097 46 1 0 3.033759 -0.031007 -1.373114 47 1 0 7.253818 -0.322670 1.220352 48 1 0 5.177841 0.690834 -2.410772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559712 4.266599 6.299651 0.000000 5 N 4.998818 3.441239 6.054887 2.947509 0.000000 6 N 2.562494 5.323687 8.682360 3.059185 4.795208 7 N 5.880286 4.572850 6.349316 2.794067 1.350446 8 N 7.090415 4.600800 5.845513 4.737627 2.188836 9 N 9.348663 12.786534 15.666476 9.401979 11.023916 10 C 3.819914 2.890711 5.668661 1.407197 2.451569 11 C 2.841854 3.121701 6.367328 2.394272 3.813458 12 C 3.595658 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149414 6.400367 2.815655 4.995524 15 C 1.750866 4.153215 7.826036 2.989774 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238442 9.935471 4.302286 5.609715 19 C 6.538955 2.339440 2.347034 4.867559 4.347733 20 C 7.382438 4.115813 2.357923 4.138550 4.572966 21 C 5.876635 3.473827 5.731811 4.168591 1.341998 22 C 1.713969 5.994547 10.128738 5.049538 5.792118 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602625 11.069883 5.075485 6.561582 25 C 7.021413 5.090710 6.192242 3.991887 2.086369 26 C 4.708572 8.707212 12.385316 6.452550 7.717477 27 C 4.964608 7.998729 10.972961 4.763786 6.602202 28 C 6.082429 9.971766 13.471557 7.362476 8.728390 29 C 6.284086 9.357185 12.179871 5.931392 7.756038 30 C 6.762600 10.267213 13.381586 7.142127 8.748577 31 C 8.187966 11.652183 14.628424 8.364029 9.983905 32 H 2.799623 2.381623 6.073995 3.308868 4.055260 33 H 3.260592 3.879935 7.413525 2.557238 2.075300 34 H 3.274411 2.286754 6.393146 3.354398 2.058640 35 H 4.394228 4.989211 6.953532 2.516414 5.171826 36 H 4.824113 3.972144 5.470341 3.102526 5.121577 37 H 3.893255 4.674584 7.092397 3.844132 5.910813 38 H 5.154295 4.562742 6.351211 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390487 42 H 5.764207 3.041652 5.746412 4.830853 2.129372 43 H 2.451574 6.802575 11.089160 6.083429 6.594738 44 H 7.967112 6.092789 6.628307 4.585797 3.127420 45 H 4.443003 8.699254 12.642758 6.964584 7.987421 46 H 4.885010 7.359803 10.033392 3.818026 5.915155 47 H 6.789381 10.842273 14.475493 8.408986 9.652569 48 H 7.107213 9.822876 12.280793 6.081734 8.045097 6 7 8 9 10 6 N 0.000000 7 N 5.102245 0.000000 8 N 6.962406 2.256502 0.000000 9 N 7.600458 10.645725 12.752799 0.000000 10 C 3.180958 2.946543 4.380330 10.280600 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540592 2.417661 3.596302 10.323282 1.549594 13 C 4.625190 3.312599 4.120129 11.713266 1.531712 14 C 3.005893 5.362753 6.863179 10.067508 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493764 4.140316 4.272342 12.835256 2.571047 17 C 5.436958 3.610971 4.434612 12.073206 2.543502 18 C 1.375158 5.966424 7.766619 6.859905 4.372918 19 C 6.825799 5.033743 4.722790 14.126718 3.861158 20 C 6.779371 4.596360 4.870400 13.425552 3.838605 21 C 6.037744 2.199207 1.322319 12.288495 3.504495 22 C 2.313810 6.415874 7.923595 7.771488 4.749073 23 C 7.357189 5.201339 4.986102 14.372411 4.327629 24 C 2.446966 6.678415 8.638373 5.392420 5.468737 25 C 6.415064 1.323831 1.353053 11.766583 4.038156 26 C 3.732531 7.885355 9.764864 4.832320 6.769552 27 C 2.823298 6.441322 8.571848 4.834790 5.502000 28 C 4.867137 8.735531 10.697488 3.509377 7.859323 29 C 4.207353 7.452543 9.616688 3.511854 6.793299 30 C 5.060503 8.545290 10.632864 2.592412 7.873155 31 C 6.455622 9.673763 11.778256 1.163095 9.187885 32 H 3.327577 4.928612 5.928364 10.927304 2.141985 33 H 2.959978 2.712983 4.211601 9.343090 2.162661 34 H 3.980184 3.297977 3.919007 10.976819 2.202735 35 H 2.758117 5.284293 7.046027 9.258785 2.814122 36 H 4.037985 5.455405 6.747176 11.013835 2.760630 37 H 3.259193 6.373848 7.828244 10.150133 3.496690 38 H 3.739735 1.953634 4.042725 9.569629 1.929140 39 H 5.192914 3.525427 4.780520 11.346988 2.703412 40 H 7.570205 5.852694 5.241093 14.983369 4.725387 41 H 7.517177 5.193807 5.485482 13.818746 4.710446 42 H 6.369783 3.226828 2.152147 12.899195 3.902477 43 H 3.357138 7.250614 8.661659 7.742301 5.762666 44 H 7.132250 2.102471 2.148144 11.956880 4.873165 45 H 4.091623 8.320712 10.051241 5.636787 7.076576 46 H 2.444203 5.663595 7.849827 5.658016 4.701774 47 H 5.835123 9.702622 11.605969 3.487270 8.848400 48 H 4.841721 7.568957 9.783958 3.491764 7.113578 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601159 4.884311 18 C 3.663611 4.371766 5.852718 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396940 5.990149 5.387963 22 C 3.912727 4.484229 6.145717 4.781235 2.437344 23 C 5.070392 5.069188 2.796047 5.194128 6.515619 24 C 4.920591 5.483940 6.970593 5.317217 3.576232 25 C 5.569166 3.463338 4.003406 6.467173 6.132841 26 C 6.151600 6.644091 8.278204 6.580345 4.721846 27 C 5.190711 5.701147 6.951216 5.363721 4.109382 28 C 7.339793 7.762505 9.368958 7.652160 5.968762 29 C 6.551825 6.969481 8.214743 6.629822 5.495023 30 C 7.515408 7.907685 9.344763 7.677374 6.295498 31 C 8.888672 9.227592 10.637524 8.981041 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845614 1.092650 3.454757 4.176904 2.610200 34 H 2.741755 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173319 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960712 2.863730 3.701960 6.235199 5.548602 43 H 4.950111 5.345785 7.143918 5.831278 3.498589 44 H 6.420019 4.446006 4.796293 7.181277 6.979340 45 H 6.339332 6.843920 8.563876 6.879206 4.850098 46 H 4.531411 5.076796 6.085980 4.612414 3.697333 47 H 8.283443 8.680556 10.363706 8.624427 6.868944 48 H 7.015920 7.390516 8.451717 6.966325 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417144 4.103813 6.807889 4.130212 4.723701 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218402 9.079862 25 C 4.582540 4.099700 7.261285 5.181077 4.747029 26 C 9.092608 9.071442 2.508776 10.460333 10.444091 27 C 8.030587 7.448690 2.476563 9.331247 8.825805 28 C 10.275565 10.049380 3.777756 11.633850 11.432992 29 C 9.344925 8.606023 3.756578 10.625774 9.969508 30 C 10.392744 9.845531 4.267535 11.713215 11.222279 31 C 11.731306 11.053830 5.696823 13.035218 12.418190 32 H 2.754046 3.835822 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576214 5.447885 5.721538 34 H 2.914149 4.171973 4.665155 4.198053 5.169110 35 H 4.575886 3.812387 4.067586 5.600031 4.977795 36 H 3.399733 2.967745 5.339085 4.184389 3.826427 37 H 4.577054 4.602294 4.331058 5.543171 5.560887 38 H 3.984041 2.882581 4.847208 5.034264 4.194023 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320360 4.597802 7.070785 3.958580 5.097453 43 H 7.550588 8.273167 2.218366 8.902947 9.538851 44 H 5.463950 4.625816 7.983088 5.940670 5.159619 45 H 9.235525 9.481424 2.741139 10.607374 10.829535 46 H 7.247080 6.471924 2.660819 8.502536 7.838274 47 H 11.219621 11.088383 4.657047 12.587211 12.470980 48 H 9.670084 8.673515 4.626602 10.893236 10.000720 21 22 23 24 25 21 C 0.000000 22 C 6.829433 0.000000 23 C 4.713158 8.822863 0.000000 24 C 7.815460 2.537918 9.737219 0.000000 25 C 2.086972 7.640470 5.231008 7.968325 0.000000 26 C 8.917561 3.035368 11.051383 1.402877 9.143508 27 C 7.919616 3.766432 9.657658 1.403077 7.714460 28 C 9.954423 4.416508 12.138671 2.424502 9.966877 29 C 9.068067 4.950278 10.879324 2.424609 8.669190 30 C 10.025648 5.215752 12.064660 2.800011 9.754418 31 C 11.255646 6.621426 13.323850 4.229327 10.833243 32 H 4.794826 4.236005 4.840827 5.688540 5.922405 33 H 3.252651 3.763325 6.105228 4.577668 3.887587 34 H 2.649064 4.456844 5.153439 5.924505 4.131686 35 H 6.297632 4.863581 5.741085 4.854748 6.446498 36 H 5.964915 5.804038 4.338234 6.371786 6.410813 37 H 6.875215 4.702627 5.954684 5.379265 7.495092 38 H 3.676754 5.578001 5.087419 5.513402 3.139376 39 H 4.575438 7.201776 3.376996 7.304220 4.136879 40 H 4.611762 8.511837 2.163332 9.949846 5.906653 41 H 5.541810 9.383765 2.145451 9.744812 5.234351 42 H 1.080808 6.889375 4.799781 8.197958 3.146937 43 H 7.558631 1.081069 9.793959 2.946645 8.433479 44 H 3.131877 8.475291 5.779017 8.553488 1.081059 45 H 9.109989 2.745811 11.316196 2.163445 9.561175 46 H 7.254013 4.022261 8.733373 2.146481 6.938790 47 H 10.843008 5.084529 13.140599 3.409980 10.914744 48 H 9.361465 5.891433 11.013596 3.410165 8.730172 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127530 8.077195 7.505801 8.383892 33 H 5.690331 4.832173 6.773179 6.067593 6.938389 34 H 6.973454 6.357875 8.186587 7.667401 8.495844 35 H 6.174789 4.652556 7.111885 5.832424 6.968715 36 H 7.656758 6.333054 8.709096 7.565839 8.673109 37 H 6.516021 5.584945 7.613681 6.829654 7.754287 38 H 6.856332 5.120965 7.694565 6.191338 7.408906 39 H 8.699061 6.870083 9.567973 7.933638 9.231420 40 H 11.135137 10.169965 12.358017 11.492369 12.525595 41 H 11.131713 9.360054 12.045605 10.422531 11.726640 42 H 9.235082 8.464883 10.355039 9.672240 10.556916 43 H 2.934252 4.309059 4.265955 5.311094 5.296438 44 H 9.730978 8.148882 10.445555 8.983881 10.106334 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250135 3.316147 0.000000 34 H 9.856612 2.587001 1.779317 0.000000 35 H 8.208818 3.061827 4.260695 4.715315 0.000000 36 H 9.947952 2.505960 4.735146 4.531408 1.776324 37 H 9.061610 2.488038 4.899694 4.856965 1.774671 38 H 8.570438 4.032745 2.550151 3.470676 3.470064 39 H 10.370783 4.283730 4.506146 4.628509 3.475038 40 H 13.874471 4.519463 6.127197 4.670323 6.485316 41 H 12.857265 5.782256 6.574380 6.174249 5.530605 42 H 11.835420 4.719743 3.649636 2.548351 6.702731 43 H 6.631404 5.175815 4.582210 5.222795 5.926081 44 H 11.089784 6.855888 4.776306 5.183149 7.044043 45 H 4.584501 6.847595 5.920744 7.007388 6.632503 46 H 4.601719 5.549504 4.321252 5.839576 3.811160 47 H 2.670963 8.961074 7.676658 9.038032 8.127290 48 H 2.672963 8.032910 6.545554 8.189628 6.060293 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088296 4.639653 2.414610 0.000000 40 H 5.007026 6.211945 6.009323 4.953640 0.000000 41 H 4.482187 6.253613 4.750752 2.505188 4.301126 42 H 6.199941 7.012995 4.499763 5.237890 4.202577 43 H 6.851014 5.680483 6.555426 8.257254 9.353653 44 H 7.085196 8.241495 3.659494 4.497563 6.696779 45 H 7.965996 6.713483 7.401207 9.220218 11.194676 46 H 5.503705 4.984966 4.189098 5.838887 9.392124 47 H 9.694864 8.521730 8.734334 10.631882 13.275113 48 H 7.813027 7.251722 6.267093 7.895844 11.816499 41 42 43 44 45 41 H 0.000000 42 H 6.004475 0.000000 43 H 10.426352 7.552418 0.000000 44 H 5.442952 4.163520 9.270924 0.000000 45 H 11.588509 9.306018 2.292173 10.230939 0.000000 46 H 8.328688 7.862742 4.770691 7.345217 4.296478 47 H 13.103766 11.198944 4.726711 11.402289 2.462743 48 H 10.348068 10.056270 6.330299 8.923019 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993495330 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450011236 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 485. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3034 1920. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 809 242. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000257 -0.000000762 -0.000000567 2 9 0.000000194 -0.000000207 0.000000249 3 9 -0.000000236 0.000000900 0.000000792 4 8 -0.000000114 0.000000362 0.000000200 5 7 0.000000340 -0.000000085 0.000000781 6 7 0.000000049 -0.000000127 -0.000000488 7 7 0.000000125 0.000000234 0.000001002 8 7 0.000000393 0.000000165 0.000001396 9 7 -0.000000095 -0.000000188 -0.000000997 10 6 0.000000014 0.000000122 0.000000154 11 6 -0.000000095 0.000000041 -0.000000253 12 6 0.000000230 -0.000000171 0.000000435 13 6 -0.000000083 0.000000328 0.000000353 14 6 -0.000000287 0.000000257 -0.000000552 15 6 -0.000000058 -0.000000361 -0.000000378 16 6 -0.000000027 0.000000139 0.000000409 17 6 -0.000000279 0.000000717 0.000000427 18 6 0.000000180 -0.000000493 -0.000000604 19 6 0.000000004 0.000000342 0.000000537 20 6 -0.000000334 0.000000901 0.000000605 21 6 0.000000360 -0.000000097 0.000001129 22 6 0.000000278 -0.000000815 -0.000000741 23 6 -0.000000245 0.000000710 0.000000619 24 6 -0.000000057 -0.000000450 -0.000000742 25 6 0.000000178 0.000000292 0.000001420 26 6 0.000000071 -0.000000727 -0.000000888 27 6 -0.000000090 -0.000000124 -0.000000536 28 6 0.000000133 -0.000000666 -0.000000904 29 6 -0.000000247 -0.000000056 -0.000000664 30 6 -0.000000071 -0.000000310 -0.000000872 31 6 -0.000000128 -0.000000262 -0.000000893 32 1 0.000000016 -0.000000159 -0.000000302 33 1 0.000000269 -0.000000312 0.000000343 34 1 0.000000324 -0.000000407 0.000000360 35 1 -0.000000392 0.000000432 -0.000000533 36 1 -0.000000396 0.000000478 -0.000000438 37 1 -0.000000342 0.000000169 -0.000000843 38 1 -0.000000105 0.000000410 0.000000469 39 1 -0.000000343 0.000000862 0.000000404 40 1 0.000000051 0.000000191 0.000000545 41 1 -0.000000458 0.000001201 0.000000688 42 1 0.000000472 -0.000000348 0.000001112 43 1 0.000000372 -0.000001109 -0.000000745 44 1 0.000000184 0.000000494 0.000001578 45 1 0.000000260 -0.000000969 -0.000000985 46 1 -0.000000169 0.000000110 -0.000000422 47 1 0.000000169 -0.000000873 -0.000001111 48 1 -0.000000273 0.000000221 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001578 RMS 0.000000540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000024 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 107 DE= -3.64D-11 DEPred=-6.84D-12 R= 5.32D+00 Trust test= 5.32D+00 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00141 0.00323 0.00366 0.00483 0.00543 Eigenvalues --- 0.00826 0.01010 0.01311 0.01405 0.01511 Eigenvalues --- 0.01815 0.01862 0.01898 0.02043 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02351 Eigenvalues --- 0.02478 0.02503 0.02553 0.02822 0.03986 Eigenvalues --- 0.04747 0.04947 0.05085 0.05509 0.05650 Eigenvalues --- 0.05698 0.05702 0.05908 0.06563 0.06602 Eigenvalues --- 0.07511 0.07978 0.08323 0.09220 0.12428 Eigenvalues --- 0.14658 0.14991 0.15888 0.15941 0.16000 Eigenvalues --- 0.16002 0.16003 0.16006 0.16010 0.16013 Eigenvalues --- 0.16033 0.16086 0.16199 0.16552 0.16901 Eigenvalues --- 0.17424 0.19500 0.20378 0.21864 0.22277 Eigenvalues --- 0.22702 0.22845 0.23426 0.23875 0.24089 Eigenvalues --- 0.24569 0.24709 0.24815 0.24997 0.25046 Eigenvalues --- 0.25153 0.25470 0.25872 0.26275 0.27378 Eigenvalues --- 0.27901 0.28917 0.29595 0.31625 0.31943 Eigenvalues --- 0.32930 0.33233 0.34238 0.34441 0.34472 Eigenvalues --- 0.34538 0.34651 0.34763 0.34940 0.35324 Eigenvalues --- 0.35351 0.35396 0.35442 0.35478 0.35535 Eigenvalues --- 0.35571 0.35899 0.36013 0.36068 0.36271 Eigenvalues --- 0.37062 0.41114 0.41758 0.42425 0.42712 Eigenvalues --- 0.42891 0.44735 0.45349 0.45445 0.46035 Eigenvalues --- 0.46483 0.46754 0.47038 0.47448 0.47636 Eigenvalues --- 0.48291 0.49500 0.49680 0.50103 0.52338 Eigenvalues --- 0.52811 0.53829 0.55093 0.56283 0.60676 Eigenvalues --- 0.64665 0.65723 1.26686 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-9.59084175D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41224576D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17762 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 -0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 0.00001 0.00001 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88657 -0.00000 0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92454 D67 -0.14732 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 0.00000 0.00000 0.00000 0.00000 3.01168 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 -0.00001 -0.00001 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95820 -0.00000 0.00000 -0.00005 -0.00005 -2.95825 D90 0.18625 -0.00000 0.00000 -0.00005 -0.00005 0.18620 D91 0.20055 -0.00000 0.00000 -0.00005 -0.00005 0.20050 D92 -2.93818 -0.00000 0.00000 -0.00005 -0.00005 -2.93824 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-8.725584D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666349 2.622479 2 9 0 -3.555398 -0.966416 1.769292 3 9 0 -6.962338 -0.892102 -1.447335 4 8 0 -0.771058 0.250110 -1.225934 5 7 0 -2.107288 1.983593 0.748233 6 7 0 1.548477 -1.080828 0.259654 7 7 0 -1.831401 2.689223 -0.369657 8 7 0 -3.692637 3.487774 0.625291 9 7 0 8.589020 0.983219 -1.724638 10 6 0 -1.492579 -0.226753 -0.115883 11 6 0 -0.878226 -1.597557 0.293007 12 6 0 -1.353533 0.788749 1.046297 13 6 0 -2.971504 -0.419541 -0.464818 14 6 0 -0.803505 -2.546899 -0.904055 15 6 0 0.481441 -1.427271 0.908635 16 6 0 -3.932299 -0.775423 0.481623 17 6 0 -3.422678 -0.232972 -1.772410 18 6 0 2.645159 -0.978011 1.082925 19 6 0 -5.275447 -0.939932 0.183823 20 6 0 -4.760321 -0.388422 -2.123522 21 6 0 -3.225107 2.461876 1.316287 22 6 0 2.398283 -1.257587 2.404485 23 6 0 -5.667545 -0.739276 -1.133407 24 6 0 3.930254 -0.573914 0.500098 25 6 0 -2.810316 3.580033 -0.396349 26 6 0 5.129160 -0.655822 1.223962 27 6 0 3.962956 -0.088772 -0.816030 28 6 0 6.328584 -0.255188 0.657067 29 6 0 5.157642 0.313085 -1.393439 30 6 0 6.348407 0.233655 -0.657674 31 6 0 7.583536 0.646727 -1.246551 32 1 0 -1.543337 -2.020640 1.053515 33 1 0 -0.298605 1.051318 1.156148 34 1 0 -1.723739 0.385123 1.987499 35 1 0 -0.125567 -2.143514 -1.657502 36 1 0 -1.792200 -2.676835 -1.352169 37 1 0 -0.433342 -3.525586 -0.587638 38 1 0 -0.968634 1.203509 -1.299696 39 1 0 -2.689896 0.035181 -2.525501 40 1 0 -5.988764 -1.212170 0.953024 41 1 0 -5.102124 -0.241711 -3.142310 42 1 0 -3.647406 2.040614 2.217591 43 1 0 3.080202 -1.234551 3.243035 44 1 0 -2.879194 4.322348 -1.179237 45 1 0 5.130922 -1.048333 2.236135 46 1 0 3.033773 -0.031102 -1.373149 47 1 0 7.253803 -0.322572 1.220386 48 1 0 5.177856 0.690732 -2.410811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442745 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559711 4.266599 6.299652 0.000000 5 N 4.998816 3.441240 6.054886 2.947510 0.000000 6 N 2.562493 5.323686 8.682361 3.059184 4.795207 7 N 5.880285 4.572850 6.349314 2.794067 1.350446 8 N 7.090413 4.600802 5.845514 4.737629 2.188837 9 N 9.348666 12.786536 15.666475 9.401979 11.023921 10 C 3.819913 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595656 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149413 6.400369 2.815655 4.995524 15 C 1.750865 4.153214 7.826036 2.989774 4.285002 16 C 5.223333 1.355221 3.593832 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238441 9.935472 4.302285 5.609712 19 C 6.538954 2.339440 2.347033 4.867560 4.347734 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876633 3.473829 5.731812 4.168592 1.341998 22 C 1.713969 5.994545 10.128737 5.049536 5.792115 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602625 11.069883 5.075484 6.561580 25 C 7.021411 5.090712 6.192241 3.991888 2.086369 26 C 4.708572 8.707204 12.385313 6.452541 7.717449 27 C 4.964610 7.998737 10.972964 4.763796 6.602233 28 C 6.082430 9.971760 13.471554 7.362468 8.728367 29 C 6.284088 9.357193 12.179873 5.931400 7.756067 30 C 6.762602 10.267214 13.381585 7.142127 8.748579 31 C 8.187968 11.652184 14.628423 8.364029 9.983910 32 H 2.799622 2.381621 6.073995 3.308868 4.055259 33 H 3.260590 3.879935 7.413525 2.557238 2.075300 34 H 3.274409 2.286754 6.393145 3.354398 2.058640 35 H 4.394227 4.989211 6.953534 2.516415 5.171827 36 H 4.824113 3.972143 5.470343 3.102526 5.121577 37 H 3.893255 4.674581 7.092398 3.844133 5.910813 38 H 5.154294 4.562742 6.351210 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390486 42 H 5.764204 3.041655 5.746414 4.830854 2.129372 43 H 2.451573 6.802573 11.089159 6.083429 6.594736 44 H 7.967110 6.092790 6.628305 4.585797 3.127419 45 H 4.443003 8.699242 12.642756 6.964571 7.987372 46 H 4.885013 7.359819 10.033397 3.818049 5.915216 47 H 6.789381 10.842263 14.475489 8.408974 9.652531 48 H 7.107216 9.822888 12.280796 6.081748 8.045146 6 7 8 9 10 6 N 0.000000 7 N 5.102244 0.000000 8 N 6.962406 2.256502 0.000000 9 N 7.600457 10.645732 12.752806 0.000000 10 C 3.180958 2.946543 4.380331 10.280601 0.000000 11 C 2.481331 4.441188 5.821676 10.017985 1.556831 12 C 3.540591 2.417661 3.596303 10.323286 1.549594 13 C 4.625190 3.312598 4.120131 11.713265 1.531712 14 C 3.005894 5.362753 6.863181 10.067503 2.545411 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493764 4.140316 4.272344 12.835257 2.571047 17 C 5.436959 3.610969 4.434613 12.073205 2.543502 18 C 1.375158 5.966422 7.766616 6.859906 4.372917 19 C 6.825799 5.033742 4.722792 14.126718 3.861158 20 C 6.779372 4.596358 4.870401 13.425550 3.838605 21 C 6.037742 2.199207 1.322319 12.288501 3.504496 22 C 2.313810 6.415871 7.923591 7.771492 4.749072 23 C 7.357190 5.201338 4.986103 14.372410 4.327629 24 C 2.446966 6.678414 8.638371 5.392421 5.468736 25 C 6.415063 1.323830 1.353053 11.766590 4.038156 26 C 3.732535 7.885326 9.764830 4.832320 6.769544 27 C 2.823292 6.441357 8.571884 4.834790 5.502009 28 C 4.867140 8.735507 10.697460 3.509378 7.859316 29 C 4.207349 7.452576 9.616723 3.511855 6.793307 30 C 5.060503 8.545293 10.632867 2.592412 7.873155 31 C 6.455621 9.673768 11.778261 1.163095 9.187886 32 H 3.327577 4.928612 5.928364 10.927303 2.141985 33 H 2.959976 2.712984 4.211601 9.343095 2.162661 34 H 3.980183 3.297977 3.919007 10.976824 2.202735 35 H 2.758117 5.284295 7.046030 9.258779 2.814123 36 H 4.037986 5.455405 6.747178 11.013830 2.760630 37 H 3.259195 6.373848 7.828245 10.150128 3.496690 38 H 3.739735 1.953634 4.042726 9.569631 1.929140 39 H 5.192915 3.525425 4.780521 11.346986 2.703412 40 H 7.570205 5.852693 5.241095 14.983370 4.725388 41 H 7.517178 5.193805 5.485483 13.818743 4.710446 42 H 6.369782 3.226828 2.152147 12.899200 3.902478 43 H 3.357138 7.250613 8.661656 7.742308 5.762666 44 H 7.132249 2.102471 2.148144 11.956888 4.873165 45 H 4.091631 8.320662 10.051183 5.636786 7.076563 46 H 2.444192 5.663664 7.849895 5.658017 4.701794 47 H 5.835127 9.702582 11.605922 3.487271 8.848390 48 H 4.841715 7.569014 9.784018 3.491764 7.113591 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601161 4.884311 18 C 3.663612 4.371764 5.852717 4.278176 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822767 20 C 4.729935 4.799968 2.439699 4.669316 6.144042 21 C 4.799370 2.524884 3.396942 5.990150 5.387963 22 C 3.912727 4.484226 6.145716 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194130 6.515619 24 C 4.920591 5.483939 6.970593 5.317217 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132841 26 C 6.151604 6.644070 8.278199 6.580361 4.721849 27 C 5.190706 5.701171 6.951222 5.363701 4.109379 28 C 7.339796 7.762488 9.368953 7.652172 5.968765 29 C 6.551821 6.969503 8.214749 6.629803 5.495020 30 C 7.515408 7.907688 9.344763 7.677371 6.295498 31 C 8.888671 9.227596 10.637524 8.981037 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845612 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219557 3.051481 35 H 2.160799 4.173320 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727193 3.887348 2.128965 3.585344 4.897901 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610796 5.714737 3.426387 5.366730 6.999422 42 H 4.960713 2.863730 3.701962 6.235200 5.548601 43 H 4.950110 5.345784 7.143918 5.831277 3.498589 44 H 6.420019 4.446006 4.796293 7.181278 6.979340 45 H 6.339341 6.843883 8.563868 6.879238 4.850106 46 H 4.531401 5.076843 6.085993 4.612373 3.697327 47 H 8.283448 8.680528 10.363697 8.624448 6.868948 48 H 7.015912 7.390551 8.451726 6.966294 6.128701 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417146 4.103814 6.807886 4.130214 4.723702 22 C 6.633713 7.237394 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865156 7.703645 1.467805 9.218402 9.079862 25 C 4.582540 4.099699 7.261282 5.181077 4.747028 26 C 9.092602 9.071438 2.508776 10.460328 10.444089 27 C 8.030594 7.448694 2.476563 9.331252 8.825808 28 C 10.275560 10.049376 3.777757 11.633846 11.432989 29 C 9.344931 8.606026 3.756578 10.625778 9.969510 30 C 10.392745 9.845531 4.267536 11.713215 11.222278 31 C 11.731306 11.053829 5.696824 13.035218 12.418189 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470535 3.576210 5.447885 5.721538 34 H 2.914149 4.171972 4.665154 4.198053 5.169109 35 H 4.575887 3.812390 4.067587 5.600032 4.977798 36 H 3.399732 2.967748 5.339087 4.184389 3.826429 37 H 4.577053 4.602296 4.331061 5.543171 5.560889 38 H 3.984041 2.882580 4.847207 5.034264 4.194022 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320363 4.597804 7.070781 3.958583 5.097455 43 H 7.550587 8.273167 2.218366 8.902946 9.538850 44 H 5.463950 4.625815 7.983085 5.940669 5.159618 45 H 9.235516 9.481419 2.741141 10.607368 10.829532 46 H 7.247093 6.471933 2.660819 8.502546 7.838280 47 H 11.219613 11.088377 4.657048 12.587204 12.470976 48 H 9.670093 8.673521 4.626602 10.893243 10.000723 21 22 23 24 25 21 C 0.000000 22 C 6.829429 0.000000 23 C 4.713160 8.822862 0.000000 24 C 7.815458 2.537919 9.737219 0.000000 25 C 2.086972 7.640467 5.231007 7.968323 0.000000 26 C 8.917531 3.035366 11.051380 1.402877 9.143476 27 C 7.919649 3.766437 9.657662 1.403077 7.714497 28 C 9.954398 4.416508 12.138667 2.424502 9.966850 29 C 9.068098 4.950283 10.879327 2.424609 8.669226 30 C 10.025651 5.215755 12.064660 2.800012 9.754421 31 C 11.255651 6.621429 13.323849 4.229328 10.833249 32 H 4.794826 4.236005 4.840828 5.688540 5.922405 33 H 3.252651 3.763321 6.105228 4.577666 3.887588 34 H 2.649063 4.456842 5.153438 5.924505 4.131686 35 H 6.297634 4.863582 5.741087 4.854747 6.446501 36 H 5.964917 5.804039 4.338236 6.371786 6.410814 37 H 6.875216 4.702629 5.954685 5.379267 7.495093 38 H 3.676755 5.578000 5.087419 5.513402 3.139377 39 H 4.575439 7.201776 3.376996 7.304220 4.136879 40 H 4.611765 8.511836 2.163332 9.949846 5.906653 41 H 5.541811 9.383765 2.145451 9.744812 5.234349 42 H 1.080808 6.889370 4.799784 8.197956 3.146937 43 H 7.558628 1.081069 9.793958 2.946648 8.433477 44 H 3.131877 8.475287 5.779017 8.553486 1.081059 45 H 9.109935 2.745805 11.316192 2.163446 9.561119 46 H 7.254074 4.022267 8.733380 2.146480 6.938862 47 H 10.842966 5.084527 13.140594 3.409980 10.914699 48 H 9.361517 5.891438 11.013601 3.410166 8.730235 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812782 6.127526 8.077198 7.505796 8.383891 33 H 5.690304 4.832203 6.773158 6.067620 6.938392 34 H 6.973434 6.357897 8.186572 7.667420 8.495847 35 H 6.174806 4.652533 7.111897 5.832402 6.968711 36 H 7.656773 6.333035 8.709107 7.565820 8.673106 37 H 6.516047 5.584916 7.613701 6.829628 7.754284 38 H 6.856316 5.120987 7.694551 6.191357 7.408907 39 H 8.699057 6.870087 9.567969 7.933640 9.231419 40 H 11.135132 10.169971 12.358013 11.492374 12.525596 41 H 11.131712 9.360056 12.045602 10.422531 11.726639 42 H 9.235052 8.464913 10.355015 9.672268 10.556919 43 H 2.934248 4.309068 4.265955 5.311104 5.296444 44 H 9.730944 8.148921 10.445526 8.983919 10.106337 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250139 3.316145 0.000000 34 H 9.856616 2.587000 1.779317 0.000000 35 H 8.208813 3.061827 4.260696 4.715315 0.000000 36 H 9.947947 2.505961 4.735146 4.531407 1.776323 37 H 9.061606 2.488038 4.899694 4.856964 1.774671 38 H 8.570440 4.032744 2.550152 3.470676 3.470066 39 H 10.370782 4.283731 4.506146 4.628508 3.475042 40 H 13.874472 4.519463 6.127198 4.670323 6.485317 41 H 12.857263 5.782257 6.574380 6.174248 5.530608 42 H 11.835424 4.719743 3.649636 2.548351 6.702733 43 H 6.631411 5.175814 4.582208 5.222793 5.926081 44 H 11.089790 6.855887 4.776306 5.183149 7.044045 45 H 4.584500 6.847605 5.920698 7.007353 6.632534 46 H 4.601720 5.549495 4.321310 5.839617 3.811112 47 H 2.670963 8.961080 7.676625 9.038006 8.127311 48 H 2.672964 8.032902 6.545597 8.189660 6.060258 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812267 0.000000 39 H 3.088299 4.639656 2.414608 0.000000 40 H 5.007026 6.211944 6.009323 4.953640 0.000000 41 H 4.482190 6.253616 4.750750 2.505188 4.301125 42 H 6.199944 7.012996 4.499764 5.237892 4.202581 43 H 6.851014 5.680483 6.555427 8.257255 9.353652 44 H 7.085197 8.241496 3.659495 4.497562 6.696779 45 H 7.966026 6.713532 7.401181 9.220215 11.194670 46 H 5.503668 4.984911 4.189144 5.838895 9.392134 47 H 9.694884 8.521763 8.734312 10.631877 13.275106 48 H 7.812996 7.251679 6.267125 7.895848 11.816506 41 42 43 44 45 41 H 0.000000 42 H 6.004477 0.000000 43 H 10.426352 7.552414 0.000000 44 H 5.442950 4.163520 9.270923 0.000000 45 H 11.588509 9.305965 2.292156 10.230881 0.000000 46 H 8.328692 7.862797 4.770702 7.345291 4.296478 47 H 13.103763 11.198903 4.726707 11.402241 2.462742 48 H 10.348069 10.056318 6.330311 8.923086 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631488 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992459739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448975916 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 625. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3668 241. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000296 -0.000000735 -0.000000500 2 9 0.000000178 -0.000000207 0.000000271 3 9 -0.000000343 0.000000880 0.000000758 4 8 -0.000000220 0.000000449 0.000000191 5 7 0.000000217 0.000000139 0.000000562 6 7 -0.000000055 -0.000000255 -0.000000519 7 7 0.000000028 0.000000109 0.000001287 8 7 0.000000086 0.000000270 0.000001542 9 7 -0.000000240 -0.000000225 -0.000000921 10 6 -0.000000070 0.000000197 0.000000199 11 6 -0.000000038 -0.000000122 -0.000000275 12 6 0.000000181 -0.000000053 0.000000457 13 6 -0.000000147 0.000000295 0.000000281 14 6 -0.000000353 0.000000315 -0.000000523 15 6 0.000000041 -0.000000243 -0.000000451 16 6 0.000000166 0.000000191 0.000000312 17 6 -0.000000206 0.000000702 0.000000530 18 6 0.000000063 -0.000000496 -0.000000540 19 6 -0.000000069 0.000000324 0.000000551 20 6 -0.000000264 0.000000924 0.000000565 21 6 0.000000684 -0.000000432 0.000001259 22 6 0.000000241 -0.000000836 -0.000000677 23 6 -0.000000166 0.000000725 0.000000652 24 6 0.000000048 -0.000000451 -0.000000670 25 6 0.000000576 0.000000177 0.000001135 26 6 0.000000206 -0.000000729 -0.000000909 27 6 -0.000000117 -0.000000062 -0.000000608 28 6 0.000000055 -0.000000706 -0.000000948 29 6 -0.000000213 -0.000000002 -0.000000677 30 6 -0.000000147 -0.000000366 -0.000000727 31 6 0.000000073 -0.000000203 -0.000001013 32 1 0.000000022 -0.000000185 -0.000000305 33 1 0.000000186 -0.000000303 0.000000334 34 1 0.000000348 -0.000000398 0.000000342 35 1 -0.000000381 0.000000435 -0.000000542 36 1 -0.000000370 0.000000477 -0.000000428 37 1 -0.000000334 0.000000170 -0.000000858 38 1 -0.000000038 0.000000332 0.000000460 39 1 -0.000000384 0.000000842 0.000000426 40 1 0.000000044 0.000000184 0.000000582 41 1 -0.000000468 0.000001198 0.000000680 42 1 0.000000442 -0.000000292 0.000001079 43 1 0.000000388 -0.000001098 -0.000000767 44 1 0.000000111 0.000000581 0.000001545 45 1 0.000000255 -0.000001021 -0.000001019 46 1 -0.000000196 0.000000144 -0.000000437 47 1 0.000000164 -0.000000902 -0.000001124 48 1 -0.000000281 0.000000260 -0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001545 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000054 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 108 DE= 3.50D-11 DEPred=-8.73D-12 R=-4.01D+00 Trust test=-4.01D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00187 0.00305 0.00362 0.00474 0.00542 Eigenvalues --- 0.00827 0.01006 0.01284 0.01407 0.01512 Eigenvalues --- 0.01814 0.01854 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02352 Eigenvalues --- 0.02475 0.02504 0.02557 0.02824 0.03986 Eigenvalues --- 0.04745 0.04945 0.05089 0.05507 0.05649 Eigenvalues --- 0.05696 0.05702 0.05905 0.06552 0.06575 Eigenvalues --- 0.07509 0.07984 0.08283 0.09219 0.12416 Eigenvalues --- 0.14640 0.14936 0.15872 0.15939 0.16000 Eigenvalues --- 0.16002 0.16003 0.16007 0.16010 0.16013 Eigenvalues --- 0.16024 0.16089 0.16198 0.16544 0.16901 Eigenvalues --- 0.17406 0.19514 0.20376 0.21837 0.22243 Eigenvalues --- 0.22655 0.22801 0.23403 0.23856 0.24072 Eigenvalues --- 0.24563 0.24706 0.24809 0.24997 0.25044 Eigenvalues --- 0.25152 0.25469 0.25866 0.26282 0.27424 Eigenvalues --- 0.27904 0.28899 0.29593 0.31658 0.31936 Eigenvalues --- 0.32920 0.33214 0.34238 0.34439 0.34472 Eigenvalues --- 0.34536 0.34651 0.34736 0.34943 0.35327 Eigenvalues --- 0.35352 0.35393 0.35441 0.35479 0.35533 Eigenvalues --- 0.35570 0.35902 0.36019 0.36070 0.36271 Eigenvalues --- 0.37061 0.41108 0.41760 0.42422 0.42678 Eigenvalues --- 0.42879 0.44676 0.45373 0.45443 0.46001 Eigenvalues --- 0.46476 0.46716 0.47023 0.47447 0.47639 Eigenvalues --- 0.48306 0.49513 0.49718 0.50126 0.52355 Eigenvalues --- 0.52804 0.53829 0.55084 0.56277 0.60666 Eigenvalues --- 0.64620 0.65679 1.26671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-4.46210276D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87488933D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95711 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 -0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17762 -0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 -0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00001 -0.00001 3.12486 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75877 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04498 -0.00000 0.00000 0.00000 0.00000 -3.04498 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23445 D66 0.92454 -0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14731 D68 3.01168 -0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00001 0.00001 -3.12475 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95825 0.00000 0.00000 0.00007 0.00007 -2.95818 D90 0.18620 0.00000 0.00000 0.00007 0.00007 0.18627 D91 0.20050 0.00000 0.00000 0.00008 0.00008 0.20058 D92 -2.93824 0.00000 0.00000 0.00008 0.00008 -2.93816 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00001 -0.00001 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01172 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.478542D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748109 -1.666338 2.622489 2 9 0 -3.555398 -0.966400 1.769300 3 9 0 -6.962338 -0.892117 -1.447327 4 8 0 -0.771059 0.250099 -1.225938 5 7 0 -2.107287 1.983599 0.748215 6 7 0 1.548476 -1.080828 0.259659 7 7 0 -1.831397 2.689220 -0.369680 8 7 0 -3.692636 3.487778 0.625257 9 7 0 8.589016 0.983236 -1.724628 10 6 0 -1.492579 -0.226755 -0.115882 11 6 0 -0.878226 -1.597556 0.293018 12 6 0 -1.353532 0.788757 1.046290 13 6 0 -2.971504 -0.419546 -0.464815 14 6 0 -0.803507 -2.546906 -0.904038 15 6 0 0.481441 -1.427266 0.908644 16 6 0 -3.932298 -0.775419 0.481629 17 6 0 -3.422678 -0.232988 -1.772409 18 6 0 2.645160 -0.978010 1.082928 19 6 0 -5.275447 -0.939931 0.183832 20 6 0 -4.760322 -0.388441 -2.123519 21 6 0 -3.225107 2.461886 1.316262 22 6 0 2.398286 -1.257580 2.404490 23 6 0 -5.667545 -0.739286 -1.133400 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810311 3.580029 -0.396382 26 6 0 5.129172 -0.655902 1.223935 27 6 0 3.962943 -0.088692 -0.815999 28 6 0 6.328595 -0.255263 0.657041 29 6 0 5.157628 0.313171 -1.393406 30 6 0 6.348405 0.233663 -0.657668 31 6 0 7.583534 0.646741 -1.246543 32 1 0 -1.543337 -2.020634 1.053529 33 1 0 -0.298604 1.051326 1.156138 34 1 0 -1.723739 0.385139 1.987495 35 1 0 -0.125570 -2.143527 -1.657488 36 1 0 -1.792202 -2.676846 -1.352149 37 1 0 -0.433343 -3.525591 -0.587614 38 1 0 -0.968633 1.203498 -1.299707 39 1 0 -2.689897 0.035158 -2.525502 40 1 0 -5.988763 -1.212163 0.953035 41 1 0 -5.102125 -0.241740 -3.142308 42 1 0 -3.647408 2.040632 2.217568 43 1 0 3.080208 -1.234536 3.243038 44 1 0 -2.879188 4.322338 -1.179276 45 1 0 5.130942 -1.048483 2.236080 46 1 0 3.033751 -0.030964 -1.373098 47 1 0 7.253824 -0.322710 1.220337 48 1 0 5.177832 0.690881 -2.410754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442748 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559714 4.266599 6.299651 0.000000 5 N 4.998822 3.441241 6.054888 2.947509 0.000000 6 N 2.562494 5.323686 8.682360 3.059184 4.795206 7 N 5.880290 4.572852 6.349319 2.794067 1.350446 8 N 7.090420 4.600802 5.845514 4.737626 2.188837 9 N 9.348663 12.786532 15.666476 9.401978 11.023909 10 C 3.819916 2.890711 5.668661 1.407198 2.451569 11 C 2.841854 3.121700 6.367328 2.394272 3.813458 12 C 3.595662 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149414 6.400367 2.815654 4.995524 15 C 1.750866 4.153214 7.826035 2.989774 4.285003 16 C 5.223335 1.355221 3.593833 3.736430 3.318722 17 C 6.226161 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238442 9.935471 4.302286 5.609715 19 C 6.538956 2.339440 2.347034 4.867559 4.347735 20 C 7.382439 4.115813 2.357923 4.138550 4.572966 21 C 5.876640 3.473828 5.731811 4.168590 1.341998 22 C 1.713969 5.994548 10.128739 5.049540 5.792122 23 C 7.491778 3.597001 1.341043 4.996301 4.861072 24 C 3.977936 7.602625 11.069882 5.075485 6.561580 25 C 7.021417 5.090713 6.192245 3.991885 2.086369 26 C 4.708572 8.707215 12.385316 6.452553 7.717487 27 C 4.964607 7.998724 10.972959 4.763780 6.602184 28 C 6.082429 9.971768 13.471558 7.362479 8.728397 29 C 6.284085 9.357181 12.179869 5.931387 7.756021 30 C 6.762599 10.267212 13.381585 7.142126 8.748572 31 C 8.187965 11.652181 14.628424 8.364028 9.983899 32 H 2.799622 2.381622 6.073994 3.308868 4.055260 33 H 3.260596 3.879935 7.413525 2.557238 2.075299 34 H 3.274417 2.286754 6.393145 3.354398 2.058640 35 H 4.394227 4.989211 6.953532 2.516413 5.171825 36 H 4.824112 3.972144 5.470340 3.102526 5.121577 37 H 3.893252 4.674584 7.092396 3.844131 5.910813 38 H 5.154297 4.562742 6.351213 0.976446 2.469630 39 H 6.420029 4.494167 4.502894 2.327446 3.853969 40 H 6.955487 2.578363 2.609984 5.840426 5.031968 41 H 8.335922 5.200134 2.599296 4.761566 5.390488 42 H 5.764213 3.041653 5.746410 4.830852 2.129372 43 H 2.451574 6.802577 11.089161 6.083431 6.594742 44 H 7.967116 6.092792 6.628311 4.585795 3.127420 45 H 4.443004 8.699260 12.642760 6.964589 7.987441 46 H 4.885009 7.359795 10.033389 3.818014 5.915124 47 H 6.789381 10.842277 14.475494 8.408991 9.652583 48 H 7.107212 9.822868 12.280791 6.081726 8.045071 6 7 8 9 10 6 N 0.000000 7 N 5.102241 0.000000 8 N 6.962404 2.256502 0.000000 9 N 7.600458 10.645716 12.752790 0.000000 10 C 3.180957 2.946543 4.380330 10.280599 0.000000 11 C 2.481331 4.441188 5.821675 10.017987 1.556832 12 C 3.540591 2.417661 3.596302 10.323278 1.549594 13 C 4.625189 3.312600 4.120129 11.713265 1.531712 14 C 3.005894 5.362752 6.863178 10.067511 2.545410 15 C 1.296058 4.891706 6.454524 8.858749 2.527377 16 C 5.493763 4.140319 4.272344 12.835255 2.571047 17 C 5.436957 3.610973 4.434611 12.073206 2.543502 18 C 1.375158 5.966423 7.766619 6.859905 4.372918 19 C 6.825799 5.033746 4.722791 14.126717 3.861158 20 C 6.779370 4.596362 4.870400 13.425552 3.838605 21 C 6.037742 2.199207 1.322319 12.288488 3.504494 22 C 2.313810 6.415876 7.923599 7.771487 4.749075 23 C 7.357188 5.201342 4.986102 14.372410 4.327629 24 C 2.446966 6.678412 8.638371 5.392420 5.468736 25 C 6.415061 1.323830 1.353053 11.766573 4.038156 26 C 3.732529 7.885364 9.764875 4.832320 6.769555 27 C 2.823300 6.441302 8.571828 4.834790 5.501995 28 C 4.867136 8.735537 10.697497 3.509378 7.859326 29 C 4.207355 7.452523 9.616668 3.511855 6.793294 30 C 5.060503 8.545283 10.632857 2.592413 7.873154 31 C 6.455622 9.673755 11.778248 1.163095 9.187884 32 H 3.327577 4.928613 5.928365 10.927304 2.141985 33 H 2.959976 2.712982 4.211601 9.343085 2.162661 34 H 3.980184 3.297977 3.919007 10.976816 2.202735 35 H 2.758117 5.284292 7.046026 9.258789 2.814122 36 H 4.037986 5.455405 6.747175 11.013839 2.760630 37 H 3.259194 6.373848 7.828244 10.150137 3.496690 38 H 3.739733 1.953633 4.042723 9.569625 1.929141 39 H 5.192913 3.525427 4.780518 11.346988 2.703412 40 H 7.570205 5.852697 5.241096 14.983368 4.725387 41 H 7.517176 5.193809 5.485481 13.818746 4.710446 42 H 6.369783 3.226828 2.152147 12.899189 3.902476 43 H 3.357138 7.250617 8.661665 7.742299 5.762668 44 H 7.132247 2.102472 2.148144 11.956869 4.873165 45 H 4.091620 8.320731 10.051265 5.636787 7.076581 46 H 2.444207 5.663560 7.849792 5.658017 4.701764 47 H 5.835122 9.702635 11.605987 3.487270 8.848405 48 H 4.841724 7.568926 9.783925 3.491764 7.113571 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880422 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601159 4.884311 18 C 3.663611 4.371767 5.852718 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822766 20 C 4.729934 4.799968 2.439699 4.669313 6.144041 21 C 4.799369 2.524884 3.396940 5.990148 5.387964 22 C 3.912727 4.484233 6.145719 4.781233 2.437344 23 C 5.070392 5.069188 2.796047 5.194128 6.515619 24 C 4.920590 5.483940 6.970593 5.317217 3.576232 25 C 5.569166 3.463338 4.003407 6.467172 6.132840 26 C 6.151598 6.644099 8.278206 6.580338 4.721845 27 C 5.190713 5.701135 6.951212 5.363731 4.109383 28 C 7.339792 7.762511 9.368960 7.652155 5.968762 29 C 6.551827 6.969469 8.214740 6.629830 5.495024 30 C 7.515409 7.907682 9.344762 7.677376 6.295498 31 C 8.888672 9.227589 10.637523 8.981043 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092649 3.454758 4.176904 2.610200 34 H 2.741755 1.088957 2.866750 4.219559 3.051483 35 H 2.160799 4.173319 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413267 2.709762 3.774831 3.728330 39 H 3.727192 3.887348 2.128965 3.585340 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473931 41 H 5.610795 5.714737 3.426387 5.366727 6.999421 42 H 4.960713 2.863731 3.701958 6.235198 5.548603 43 H 4.950111 5.345789 7.143920 5.831277 3.498589 44 H 6.420019 4.446005 4.796294 7.181276 6.979340 45 H 6.339328 6.843936 8.563879 6.879193 4.850095 46 H 4.531414 5.076773 6.085973 4.612432 3.697336 47 H 8.283441 8.680566 10.363709 8.624419 6.868943 48 H 7.015923 7.390497 8.451711 6.966339 6.128707 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417145 4.103812 6.807890 4.130213 4.723700 22 C 6.633715 7.237396 1.373183 7.994899 8.514924 23 C 2.370803 2.388325 8.606402 1.388920 1.387978 24 C 7.865156 7.703645 1.467805 9.218402 9.079861 25 C 4.582542 4.099700 7.261284 5.181080 4.747030 26 C 9.092610 9.071443 2.508775 10.460334 10.444092 27 C 8.030583 7.448687 2.476563 9.331244 8.825803 28 C 10.275567 10.049381 3.777756 11.633852 11.432993 29 C 9.344921 8.606020 3.756578 10.625771 9.969506 30 C 10.392743 9.845531 4.267535 11.713214 11.222279 31 C 11.731305 11.053830 5.696823 13.035217 12.418190 32 H 2.754045 3.835821 4.316414 3.981575 4.806940 33 H 4.122584 4.470536 3.576214 5.447885 5.721539 34 H 2.914149 4.171972 4.665157 4.198053 5.169109 35 H 4.575885 3.812387 4.067586 5.600030 4.977794 36 H 3.399732 2.967745 5.339085 4.184388 3.826426 37 H 4.577054 4.602294 4.331057 5.543171 5.560887 38 H 3.984042 2.882582 4.847208 5.034265 4.194024 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413616 41 H 3.845286 2.167312 8.855232 3.403045 1.084566 42 H 3.320360 4.597800 7.070786 3.958579 5.097451 43 H 7.550590 8.273169 2.218365 8.902949 9.538852 44 H 5.463952 4.625817 7.983087 5.940673 5.159622 45 H 9.235529 9.481426 2.741138 10.607377 10.829536 46 H 7.247073 6.471919 2.660820 8.502530 7.838271 47 H 11.219624 11.088385 4.657047 12.587214 12.470982 48 H 9.670078 8.673512 4.626602 10.893231 10.000717 21 22 23 24 25 21 C 0.000000 22 C 6.829438 0.000000 23 C 4.713158 8.822864 0.000000 24 C 7.815459 2.537918 9.737218 0.000000 25 C 2.086972 7.640474 5.231010 7.968322 0.000000 26 C 8.917573 3.035369 11.051384 1.402877 9.143519 27 C 7.919599 3.766430 9.657655 1.403077 7.714438 28 C 9.954431 4.416508 12.138672 2.424502 9.966884 29 C 9.068050 4.950276 10.879322 2.424609 8.669168 30 C 10.025643 5.215751 12.064660 2.800011 9.754410 31 C 11.255640 6.621425 13.323849 4.229327 10.833234 32 H 4.794827 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763329 6.105228 4.577667 3.887587 34 H 2.649064 4.456849 5.153438 5.924505 4.131686 35 H 6.297631 4.863580 5.741085 4.854748 6.446497 36 H 5.964914 5.804037 4.338234 6.371786 6.410813 37 H 6.875215 4.702625 5.954683 5.379265 7.495091 38 H 3.676753 5.578003 5.087421 5.513401 3.139375 39 H 4.575436 7.201777 3.376996 7.304220 4.136879 40 H 4.611764 8.511838 2.163332 9.949846 5.906656 41 H 5.541808 9.383766 2.145451 9.744811 5.234352 42 H 1.080808 6.889381 4.799780 8.197958 3.146937 43 H 7.558637 1.081069 9.793960 2.946644 8.433482 44 H 3.131877 8.475294 5.779021 8.553484 1.081059 45 H 9.110011 2.745813 11.316197 2.163445 9.561197 46 H 7.253982 4.022259 8.733369 2.146481 6.938754 47 H 10.843024 5.084530 13.140601 3.409980 10.914760 48 H 9.361437 5.891430 11.013593 3.410165 8.730138 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428707 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812775 6.127532 8.077194 7.505802 8.383892 33 H 5.690341 4.832158 6.773186 6.067579 6.938386 34 H 6.973462 6.357864 8.186593 7.667390 8.495842 35 H 6.174782 4.652567 7.111880 5.832433 6.968717 36 H 7.656752 6.333063 8.709091 7.565847 8.673111 37 H 6.516011 5.584958 7.613673 6.829667 7.754289 38 H 6.856337 5.120953 7.694569 6.191327 7.408902 39 H 8.699062 6.870081 9.567974 7.933636 9.231419 40 H 11.135138 10.169962 12.358018 11.492366 12.525594 41 H 11.131714 9.360053 12.045605 10.422529 11.726640 42 H 9.235094 8.464868 10.355048 9.672224 10.556913 43 H 2.934254 4.309055 4.265955 5.311090 5.296435 44 H 9.730988 8.148859 10.445562 8.983857 10.106325 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782893 0.000000 33 H 8.250131 3.316146 0.000000 34 H 9.856610 2.587002 1.779317 0.000000 35 H 8.208821 3.061827 4.260695 4.715315 0.000000 36 H 9.947955 2.505960 4.735146 4.531408 1.776324 37 H 9.061614 2.488038 4.899694 4.856966 1.774671 38 H 8.570435 4.032745 2.550151 3.470676 3.470063 39 H 10.370783 4.283730 4.506146 4.628508 3.475038 40 H 13.874470 4.519463 6.127197 4.670323 6.485315 41 H 12.857265 5.782256 6.574380 6.174249 5.530605 42 H 11.835415 4.719744 3.649637 2.548351 6.702730 43 H 6.631401 5.175815 4.582213 5.222799 5.926080 44 H 11.089774 6.855889 4.776305 5.183149 7.044041 45 H 4.584502 6.847591 5.920763 7.007404 6.632489 46 H 4.601720 5.549508 4.321224 5.839557 3.811182 47 H 2.670963 8.961072 7.676670 9.038043 8.127282 48 H 2.672963 8.032913 6.545533 8.189613 6.060309 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088296 4.639653 2.414610 0.000000 40 H 5.007025 6.211945 6.009324 4.953640 0.000000 41 H 4.482187 6.253613 4.750753 2.505188 4.301126 42 H 6.199941 7.012995 4.499762 5.237888 4.202577 43 H 6.851013 5.680481 6.555429 8.257256 9.353654 44 H 7.085196 8.241494 3.659493 4.497563 6.696783 45 H 7.965983 6.713463 7.401217 9.220220 11.194679 46 H 5.503722 4.984992 4.189076 5.838883 9.392118 47 H 9.694856 8.521717 8.734342 10.631884 13.275116 48 H 7.813041 7.251742 6.267075 7.895841 11.816494 41 42 43 44 45 41 H 0.000000 42 H 6.004473 0.000000 43 H 10.426353 7.552425 0.000000 44 H 5.442954 4.163520 9.270928 0.000000 45 H 11.588510 9.306041 2.292180 10.230961 0.000000 46 H 8.328686 7.862714 4.770686 7.345179 4.296478 47 H 13.103767 11.198961 4.726713 11.402305 2.462744 48 H 10.348067 10.056245 6.330294 8.922981 4.961920 46 47 48 46 H 0.000000 47 H 4.961859 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993468651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449984523 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2276 1744. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 809 242. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000256 -0.000000792 -0.000000543 2 9 0.000000212 -0.000000215 0.000000272 3 9 -0.000000164 0.000000913 0.000000811 4 8 -0.000000099 0.000000301 0.000000250 5 7 0.000000250 -0.000000190 0.000000977 6 7 -0.000000084 -0.000000142 -0.000000488 7 7 0.000000269 0.000000303 0.000000763 8 7 0.000000584 -0.000000063 0.000001480 9 7 -0.000000124 -0.000000199 -0.000000996 10 6 0.000000036 0.000000088 0.000000064 11 6 -0.000000123 0.000000085 -0.000000237 12 6 0.000000265 -0.000000307 0.000000406 13 6 -0.000000050 0.000000366 0.000000419 14 6 -0.000000255 0.000000262 -0.000000571 15 6 0.000000079 -0.000000340 -0.000000468 16 6 -0.000000091 0.000000150 0.000000383 17 6 -0.000000299 0.000000714 0.000000405 18 6 0.000000135 -0.000000504 -0.000000716 19 6 0.000000035 0.000000346 0.000000536 20 6 -0.000000330 0.000000899 0.000000611 21 6 0.000000123 0.000000181 0.000001065 22 6 0.000000273 -0.000000817 -0.000000618 23 6 -0.000000331 0.000000689 0.000000622 24 6 0.000000082 -0.000000432 -0.000000708 25 6 -0.000000028 0.000000399 0.000001509 26 6 -0.000000022 -0.000000735 -0.000000891 27 6 -0.000000127 -0.000000152 -0.000000500 28 6 0.000000122 -0.000000662 -0.000000866 29 6 -0.000000221 -0.000000058 -0.000000694 30 6 -0.000000060 -0.000000291 -0.000000925 31 6 -0.000000094 -0.000000254 -0.000000879 32 1 0.000000007 -0.000000151 -0.000000296 33 1 0.000000342 -0.000000296 0.000000349 34 1 0.000000314 -0.000000409 0.000000377 35 1 -0.000000412 0.000000419 -0.000000508 36 1 -0.000000399 0.000000477 -0.000000438 37 1 -0.000000348 0.000000179 -0.000000838 38 1 -0.000000135 0.000000452 0.000000482 39 1 -0.000000329 0.000000873 0.000000389 40 1 0.000000056 0.000000197 0.000000523 41 1 -0.000000459 0.000001203 0.000000685 42 1 0.000000538 -0.000000347 0.000001034 43 1 0.000000373 -0.000001104 -0.000000730 44 1 0.000000218 0.000000459 0.000001586 45 1 0.000000262 -0.000000945 -0.000000998 46 1 -0.000000183 0.000000096 -0.000000425 47 1 0.000000199 -0.000000859 -0.000001108 48 1 -0.000000260 0.000000214 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001586 RMS 0.000000544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000050 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 109 DE= -4.55D-12 DEPred=-2.48D-11 R= 1.83D-01 Trust test= 1.83D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00129 0.00332 0.00371 0.00490 0.00547 Eigenvalues --- 0.00830 0.01011 0.01319 0.01408 0.01512 Eigenvalues --- 0.01814 0.01868 0.01897 0.02043 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02163 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02204 0.02223 Eigenvalues --- 0.02242 0.02244 0.02254 0.02265 0.02354 Eigenvalues --- 0.02480 0.02503 0.02562 0.02825 0.03988 Eigenvalues --- 0.04751 0.04947 0.05094 0.05507 0.05649 Eigenvalues --- 0.05697 0.05702 0.05918 0.06563 0.06617 Eigenvalues --- 0.07515 0.07974 0.08199 0.09218 0.12446 Eigenvalues --- 0.14652 0.15033 0.15889 0.15941 0.16000 Eigenvalues --- 0.16002 0.16003 0.16007 0.16008 0.16013 Eigenvalues --- 0.16038 0.16089 0.16215 0.16553 0.16912 Eigenvalues --- 0.17416 0.19508 0.20433 0.21868 0.22280 Eigenvalues --- 0.22709 0.22849 0.23434 0.23879 0.24094 Eigenvalues --- 0.24567 0.24727 0.24811 0.24996 0.25052 Eigenvalues --- 0.25167 0.25485 0.25856 0.26290 0.27392 Eigenvalues --- 0.27902 0.28918 0.29598 0.31653 0.31994 Eigenvalues --- 0.32938 0.33196 0.34239 0.34441 0.34473 Eigenvalues --- 0.34535 0.34652 0.34774 0.34940 0.35326 Eigenvalues --- 0.35353 0.35392 0.35441 0.35481 0.35534 Eigenvalues --- 0.35571 0.35903 0.36018 0.36073 0.36275 Eigenvalues --- 0.37058 0.41143 0.41773 0.42418 0.42763 Eigenvalues --- 0.42903 0.44719 0.45382 0.45444 0.46032 Eigenvalues --- 0.46486 0.46803 0.47047 0.47454 0.47639 Eigenvalues --- 0.48329 0.49567 0.49712 0.50130 0.52271 Eigenvalues --- 0.52809 0.53868 0.55106 0.56299 0.60655 Eigenvalues --- 0.64655 0.65746 1.26693 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-4.34623965D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50313 0.49687 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 -0.00000 0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 -0.00000 0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 -0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 -0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 -0.00000 0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 -0.00000 0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 -0.00000 0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 0.00000 2.19793 R16 2.94199 -0.00000 -0.00000 0.00000 -0.00000 2.94199 R17 2.92831 -0.00000 -0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 -0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 0.00000 2.83880 R21 2.06987 -0.00000 -0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 -0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 -0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 -0.00000 0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 -0.00000 0.00000 2.06595 R28 2.06575 -0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 -0.00000 0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 -0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 -0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 -0.00000 0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 -0.00000 0.00000 -0.00000 2.62290 R37 2.04953 0.00000 -0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 -0.00000 0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 0.00000 2.65105 R41 2.65143 -0.00000 -0.00000 0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 -0.00000 0.00000 -0.00000 2.04291 R43 2.61882 0.00000 -0.00000 0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 -0.00000 0.00000 0.00000 2.61996 R46 2.05023 -0.00000 -0.00000 0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 -0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 -0.00000 0.00000 -0.00000 2.64938 R50 2.05109 0.00000 -0.00000 0.00000 -0.00000 2.05109 R51 2.70102 0.00000 -0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 0.00000 -0.00000 0.00000 1.56037 A2 1.86160 -0.00000 -0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 -0.00000 0.00000 -0.00000 1.91170 A5 2.26842 -0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95711 -0.00000 0.00000 -0.00000 0.00000 1.95712 A7 1.78977 -0.00000 -0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 -0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 -0.00000 0.00000 1.90713 A14 1.91769 0.00000 -0.00000 0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 -0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 -0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 -0.00000 0.00000 -0.00000 1.88478 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 -0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 -0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 -0.00000 0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 -0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 -0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 -0.00000 0.00000 1.89491 A36 1.98368 0.00000 -0.00000 0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 -0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 -0.00000 0.00000 2.04551 A41 2.15579 0.00000 -0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 0.00000 -0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 -0.00000 0.00000 -0.00000 2.00156 A46 2.07270 0.00000 -0.00000 0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 -0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 -0.00000 0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 -0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 -0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 -0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 -0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 0.00000 2.08067 A65 2.07634 0.00000 -0.00000 0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 -0.00000 0.00000 2.00544 A67 2.12206 -0.00000 -0.00000 0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 -0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 -0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 -0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 -0.00000 -0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 0.00000 2.09019 A76 2.10314 0.00000 -0.00000 0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 0.00000 2.09081 A79 2.10281 0.00000 -0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 -0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 -0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D3 -0.00480 -0.00000 -0.00000 -0.00000 -0.00000 -0.00480 D4 3.12486 -0.00000 0.00000 -0.00000 0.00000 3.12487 D5 -2.84284 0.00000 -0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75877 -0.00000 -0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 -0.00000 0.00000 0.00000 -0.02250 D17 3.12512 0.00000 -0.00000 -0.00000 -0.00000 3.12512 D18 -2.99059 -0.00000 -0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 -0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 -0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 D23 -3.12614 0.00000 -0.00000 -0.00000 -0.00000 -3.12614 D24 -0.00321 -0.00000 -0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 -0.00000 0.00000 0.00000 3.13082 D26 0.01894 0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 -0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 -0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 -0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 -0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 -0.00000 -0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 -0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 -0.00000 -0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 -0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 -0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 0.00000 -0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 -0.00000 0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 -0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 -0.00000 0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 -0.00000 0.00000 -1.04855 D58 3.13723 0.00000 0.00000 -0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 -0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 -0.00000 -0.00000 -0.00000 1.88658 D64 -1.23761 -0.00000 -0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23445 -0.00000 -0.00000 -0.00000 -0.00000 -2.23446 D66 0.92455 0.00000 -0.00000 -0.00000 -0.00000 0.92454 D67 -0.14731 -0.00000 -0.00000 -0.00000 -0.00000 -0.14732 D68 3.01169 0.00000 -0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 -0.00000 0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 -0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 -0.00000 0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 0.00000 -0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 -0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 -0.00000 0.00000 0.00000 0.00368 D86 -3.12475 0.00000 -0.00000 0.00000 -0.00000 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D89 -2.95818 -0.00000 -0.00004 0.00000 -0.00004 -2.95822 D90 0.18627 -0.00000 -0.00004 -0.00000 -0.00004 0.18623 D91 0.20058 -0.00000 -0.00004 0.00000 -0.00004 0.20054 D92 -2.93816 -0.00000 -0.00004 0.00000 -0.00004 -2.93820 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 -0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00000 -0.00000 -0.00000 0.02616 D103 0.00902 0.00000 -0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 -0.00000 -0.00000 -0.00000 -3.11828 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12314 D112 -0.01172 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D116 0.00011 0.00000 -0.00000 0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 -0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.043474D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666343 2.622484 2 9 0 -3.555398 -0.966408 1.769296 3 9 0 -6.962338 -0.892110 -1.447332 4 8 0 -0.771059 0.250104 -1.225936 5 7 0 -2.107288 1.983596 0.748224 6 7 0 1.548476 -1.080828 0.259656 7 7 0 -1.831400 2.689221 -0.369668 8 7 0 -3.692636 3.487777 0.625275 9 7 0 8.589018 0.983227 -1.724633 10 6 0 -1.492579 -0.226754 -0.115883 11 6 0 -0.878226 -1.597556 0.293012 12 6 0 -1.353533 0.788753 1.046293 13 6 0 -2.971504 -0.419543 -0.464816 14 6 0 -0.803506 -2.546902 -0.904046 15 6 0 0.481441 -1.427268 0.908640 16 6 0 -3.932299 -0.775421 0.481626 17 6 0 -3.422678 -0.232980 -1.772410 18 6 0 2.645160 -0.978010 1.082926 19 6 0 -5.275447 -0.939932 0.183827 20 6 0 -4.760321 -0.388432 -2.123521 21 6 0 -3.225107 2.461882 1.316276 22 6 0 2.398285 -1.257583 2.404487 23 6 0 -5.667545 -0.739281 -1.133404 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810314 3.580031 -0.396365 26 6 0 5.129166 -0.655862 1.223948 27 6 0 3.962949 -0.088732 -0.816015 28 6 0 6.328590 -0.255226 0.657054 29 6 0 5.157635 0.313128 -1.393423 30 6 0 6.348406 0.233659 -0.657671 31 6 0 7.583535 0.646734 -1.246547 32 1 0 -1.543337 -2.020637 1.053522 33 1 0 -0.298604 1.051322 1.156143 34 1 0 -1.723739 0.385131 1.987497 35 1 0 -0.125568 -2.143521 -1.657495 36 1 0 -1.792201 -2.676840 -1.352159 37 1 0 -0.433342 -3.525589 -0.587626 38 1 0 -0.968634 1.203504 -1.299702 39 1 0 -2.689896 0.035169 -2.525502 40 1 0 -5.988764 -1.212166 0.953029 41 1 0 -5.102124 -0.241727 -3.142309 42 1 0 -3.647406 2.040624 2.217581 43 1 0 3.080205 -1.234543 3.243036 44 1 0 -2.879192 4.322343 -1.179256 45 1 0 5.130932 -1.048408 2.236107 46 1 0 3.033762 -0.031033 -1.373123 47 1 0 7.253814 -0.322642 1.220362 48 1 0 5.177845 0.690807 -2.410783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559712 4.266599 6.299652 0.000000 5 N 4.998819 3.441240 6.054887 2.947509 0.000000 6 N 2.562494 5.323687 8.682360 3.059184 4.795206 7 N 5.880287 4.572850 6.349316 2.794067 1.350446 8 N 7.090416 4.600802 5.845516 4.737628 2.188837 9 N 9.348664 12.786535 15.666476 9.401979 11.023916 10 C 3.819915 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595659 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952127 4.149413 6.400367 2.815655 4.995524 15 C 1.750866 4.153214 7.826036 2.989774 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318722 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238442 9.935471 4.302285 5.609714 19 C 6.538955 2.339440 2.347034 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138551 4.572966 21 C 5.876636 3.473829 5.731814 4.168591 1.341998 22 C 1.713969 5.994547 10.128738 5.049538 5.792118 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602625 11.069883 5.075485 6.561581 25 C 7.021414 5.090712 6.192244 3.991887 2.086369 26 C 4.708572 8.707210 12.385315 6.452547 7.717469 27 C 4.964608 7.998731 10.972961 4.763788 6.602209 28 C 6.082430 9.971764 13.471556 7.362474 8.728383 29 C 6.284087 9.357187 12.179871 5.931394 7.756044 30 C 6.762601 10.267213 13.381585 7.142127 8.748576 31 C 8.187967 11.652183 14.628424 8.364029 9.983906 32 H 2.799622 2.381622 6.073995 3.308868 4.055259 33 H 3.260593 3.879935 7.413525 2.557238 2.075300 34 H 3.274413 2.286754 6.393146 3.354398 2.058640 35 H 4.394227 4.989211 6.953532 2.516415 5.171827 36 H 4.824113 3.972144 5.470341 3.102526 5.121577 37 H 3.893254 4.674582 7.092397 3.844132 5.910813 38 H 5.154296 4.562742 6.351211 0.976446 2.469631 39 H 6.420029 4.494167 4.502894 2.327446 3.853970 40 H 6.955487 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599296 4.761566 5.390487 42 H 5.764208 3.041654 5.746415 4.830854 2.129372 43 H 2.451574 6.802575 11.089160 6.083430 6.594739 44 H 7.967113 6.092791 6.628308 4.585797 3.127419 45 H 4.443003 8.699251 12.642758 6.964580 7.987407 46 H 4.885011 7.359807 10.033393 3.818031 5.915170 47 H 6.789381 10.842270 14.475491 8.408983 9.652558 48 H 7.107214 9.822878 12.280794 6.081737 8.045109 6 7 8 9 10 6 N 0.000000 7 N 5.102243 0.000000 8 N 6.962405 2.256502 0.000000 9 N 7.600458 10.645726 12.752799 0.000000 10 C 3.180958 2.946543 4.380331 10.280600 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540591 2.417661 3.596303 10.323283 1.549594 13 C 4.625190 3.312598 4.120131 11.713265 1.531712 14 C 3.005894 5.362753 6.863181 10.067507 2.545410 15 C 1.296058 4.891707 6.454524 8.858749 2.527377 16 C 5.493763 4.140317 4.272345 12.835256 2.571047 17 C 5.436958 3.610971 4.434614 12.073205 2.543502 18 C 1.375158 5.966423 7.766618 6.859905 4.372918 19 C 6.825799 5.033743 4.722793 14.126718 3.861158 20 C 6.779371 4.596360 4.870403 13.425551 3.838605 21 C 6.037742 2.199207 1.322319 12.288495 3.504496 22 C 2.313810 6.415874 7.923595 7.771489 4.749073 23 C 7.357189 5.201339 4.986105 14.372410 4.327629 24 C 2.446966 6.678414 8.638371 5.392421 5.468736 25 C 6.415062 1.323830 1.353053 11.766583 4.038156 26 C 3.732532 7.885346 9.764853 4.832321 6.769549 27 C 2.823296 6.441331 8.571856 4.834790 5.502002 28 C 4.867138 8.735523 10.697479 3.509378 7.859321 29 C 4.207352 7.452551 9.616696 3.511855 6.793301 30 C 5.060503 8.545289 10.632863 2.592413 7.873155 31 C 6.455622 9.673763 11.778255 1.163095 9.187885 32 H 3.327577 4.928612 5.928364 10.927304 2.141985 33 H 2.959977 2.712983 4.211601 9.343091 2.162661 34 H 3.980184 3.297977 3.919007 10.976821 2.202735 35 H 2.758117 5.284293 7.046029 9.258784 2.814122 36 H 4.037986 5.455405 6.747177 11.013835 2.760630 37 H 3.259194 6.373848 7.828245 10.150133 3.496690 38 H 3.739734 1.953634 4.042726 9.569629 1.929140 39 H 5.192914 3.525426 4.780522 11.346987 2.703412 40 H 7.570205 5.852694 5.241096 14.983370 4.725388 41 H 7.517177 5.193807 5.485485 13.818745 4.710446 42 H 6.369782 3.226828 2.152147 12.899195 3.902478 43 H 3.357138 7.250615 8.661660 7.742304 5.762667 44 H 7.132249 2.102471 2.148145 11.956880 4.873165 45 H 4.091626 8.320698 10.051224 5.636787 7.076572 46 H 2.444200 5.663613 7.849844 5.658017 4.701779 47 H 5.835125 9.702609 11.605955 3.487271 8.848397 48 H 4.841719 7.568971 9.783972 3.491764 7.113581 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371765 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396942 5.990150 5.387963 22 C 3.912727 4.484229 6.145718 4.781234 2.437343 23 C 5.070392 5.069188 2.796047 5.194128 6.515619 24 C 4.920591 5.483940 6.970593 5.317217 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132841 26 C 6.151601 6.644085 8.278202 6.580349 4.721847 27 C 5.190710 5.701153 6.951217 5.363716 4.109381 28 C 7.339794 7.762500 9.368956 7.652164 5.968763 29 C 6.551824 6.969486 8.214744 6.629817 5.495022 30 C 7.515408 7.907685 9.344763 7.677374 6.295498 31 C 8.888672 9.227593 10.637524 8.981040 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173320 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473931 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960713 2.863730 3.701962 6.235200 5.548602 43 H 4.950110 5.345786 7.143919 5.831277 3.498589 44 H 6.420019 4.446006 4.796294 7.181277 6.979340 45 H 6.339334 6.843909 8.563874 6.879216 4.850100 46 H 4.531408 5.076808 6.085983 4.612403 3.697332 47 H 8.283445 8.680548 10.363703 8.624433 6.868945 48 H 7.015918 7.390525 8.451719 6.966317 6.128704 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417146 4.103815 6.807888 4.130215 4.723703 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387978 24 C 7.865156 7.703645 1.467805 9.218402 9.079861 25 C 4.582541 4.099700 7.261283 5.181078 4.747030 26 C 9.092606 9.071440 2.508776 10.460331 10.444091 27 C 8.030589 7.448690 2.476563 9.331248 8.825805 28 C 10.275564 10.049379 3.777757 11.633849 11.432991 29 C 9.344926 8.606023 3.756578 10.625774 9.969508 30 C 10.392744 9.845531 4.267535 11.713215 11.222278 31 C 11.731306 11.053830 5.696823 13.035218 12.418190 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576213 5.447885 5.721538 34 H 2.914149 4.171972 4.665155 4.198053 5.169110 35 H 4.575886 3.812388 4.067586 5.600031 4.977796 36 H 3.399732 2.967746 5.339086 4.184388 3.826427 37 H 4.577053 4.602294 4.331059 5.543171 5.560888 38 H 3.984041 2.882581 4.847208 5.034264 4.194023 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084566 42 H 3.320363 4.597804 7.070783 3.958583 5.097455 43 H 7.550588 8.273168 2.218366 8.902948 9.538851 44 H 5.463951 4.625817 7.983087 5.940671 5.159621 45 H 9.235522 9.481422 2.741140 10.607372 10.829534 46 H 7.247083 6.471926 2.660819 8.502538 7.838275 47 H 11.219619 11.088381 4.657047 12.587209 12.470979 48 H 9.670086 8.673516 4.626602 10.893237 10.000720 21 22 23 24 25 21 C 0.000000 22 C 6.829433 0.000000 23 C 4.713161 8.822863 0.000000 24 C 7.815459 2.537919 9.737219 0.000000 25 C 2.086972 7.640470 5.231009 7.968323 0.000000 26 C 8.917552 3.035367 11.051382 1.402877 9.143498 27 C 7.919624 3.766433 9.657659 1.403077 7.714469 28 C 9.954414 4.416508 12.138670 2.424502 9.966868 29 C 9.068074 4.950280 10.879324 2.424609 8.669198 30 C 10.025647 5.215753 12.064660 2.800011 9.754417 31 C 11.255646 6.621427 13.323849 4.229328 10.833243 32 H 4.794827 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763325 6.105228 4.577667 3.887588 34 H 2.649063 4.456845 5.153439 5.924505 4.131686 35 H 6.297633 4.863581 5.741086 4.854748 6.446500 36 H 5.964916 5.804038 4.338234 6.371786 6.410814 37 H 6.875216 4.702627 5.954684 5.379266 7.495093 38 H 3.676755 5.578002 5.087419 5.513402 3.139377 39 H 4.575439 7.201776 3.376996 7.304220 4.136880 40 H 4.611765 8.511837 2.163332 9.949846 5.906654 41 H 5.541812 9.383765 2.145451 9.744811 5.234352 42 H 1.080808 6.889374 4.799785 8.197957 3.146937 43 H 7.558632 1.081069 9.793959 2.946646 8.433479 44 H 3.131877 8.475291 5.779019 8.553486 1.081059 45 H 9.109973 2.745809 11.316195 2.163446 9.561158 46 H 7.254029 4.022263 8.733374 2.146481 6.938809 47 H 10.842995 5.084529 13.140598 3.409980 10.914730 48 H 9.361478 5.891434 11.013597 3.410166 8.730187 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812779 6.127529 8.077196 7.505799 8.383892 33 H 5.690323 4.832181 6.773172 6.067600 6.938389 34 H 6.973448 6.357881 8.186583 7.667406 8.495845 35 H 6.174794 4.652550 7.111888 5.832418 6.968714 36 H 7.656763 6.333049 8.709099 7.565834 8.673108 37 H 6.516029 5.584937 7.613687 6.829647 7.754287 38 H 6.856327 5.120970 7.694560 6.191343 7.408905 39 H 8.699060 6.870084 9.567972 7.933638 9.231419 40 H 11.135135 10.169966 12.358015 11.492370 12.525595 41 H 11.131712 9.360054 12.045604 10.422530 11.726639 42 H 9.235073 8.464891 10.355031 9.672246 10.556916 43 H 2.934251 4.309062 4.265955 5.311097 5.296440 44 H 9.730967 8.148891 10.445545 8.983889 10.106333 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250136 3.316146 0.000000 34 H 9.856614 2.587001 1.779317 0.000000 35 H 8.208817 3.061827 4.260696 4.715315 0.000000 36 H 9.947951 2.505960 4.735146 4.531408 1.776324 37 H 9.061610 2.488038 4.899694 4.856965 1.774671 38 H 8.570438 4.032745 2.550152 3.470676 3.470065 39 H 10.370783 4.283730 4.506146 4.628508 3.475039 40 H 13.874471 4.519463 6.127198 4.670323 6.485316 41 H 12.857264 5.782256 6.574380 6.174249 5.530606 42 H 11.835420 4.719744 3.649636 2.548351 6.702733 43 H 6.631406 5.175814 4.582210 5.222796 5.926081 44 H 11.089783 6.855888 4.776306 5.183149 7.044044 45 H 4.584501 6.847598 5.920731 7.007378 6.632512 46 H 4.601720 5.549501 4.321267 5.839587 3.811147 47 H 2.670963 8.961076 7.676648 9.038025 8.127296 48 H 2.672964 8.032908 6.545565 8.189637 6.060284 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088297 4.639654 2.414609 0.000000 40 H 5.007025 6.211944 6.009323 4.953640 0.000000 41 H 4.482188 6.253614 4.750751 2.505188 4.301126 42 H 6.199943 7.012996 4.499763 5.237892 4.202581 43 H 6.851013 5.680482 6.555428 8.257255 9.353653 44 H 7.085197 8.241495 3.659494 4.497564 6.696781 45 H 7.966004 6.713497 7.401199 9.220217 11.194675 46 H 5.503695 4.984951 4.189110 5.838889 9.392126 47 H 9.694870 8.521740 8.734328 10.631881 13.275111 48 H 7.813019 7.251711 6.267101 7.895845 11.816500 41 42 43 44 45 41 H 0.000000 42 H 6.004477 0.000000 43 H 10.426353 7.552418 0.000000 44 H 5.442953 4.163520 9.270925 0.000000 45 H 11.588509 9.306002 2.292168 10.230921 0.000000 46 H 8.328689 7.862756 4.770694 7.345236 4.296478 47 H 13.103765 11.198932 4.726710 11.402274 2.462743 48 H 10.348068 10.056282 6.330302 8.923035 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992461189 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448977255 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1511 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1350 251. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000260 -0.000000753 -0.000000536 2 9 0.000000199 -0.000000214 0.000000289 3 9 -0.000000228 0.000000899 0.000000794 4 8 -0.000000134 0.000000368 0.000000178 5 7 0.000000360 -0.000000100 0.000000789 6 7 0.000000057 -0.000000170 -0.000000498 7 7 0.000000132 0.000000233 0.000001006 8 7 0.000000386 0.000000148 0.000001391 9 7 -0.000000129 -0.000000194 -0.000000977 10 6 0.000000019 0.000000142 0.000000167 11 6 -0.000000065 -0.000000020 -0.000000286 12 6 0.000000214 -0.000000166 0.000000426 13 6 -0.000000055 0.000000336 0.000000349 14 6 -0.000000313 0.000000275 -0.000000534 15 6 -0.000000039 -0.000000319 -0.000000384 16 6 -0.000000030 0.000000142 0.000000417 17 6 -0.000000312 0.000000716 0.000000378 18 6 0.000000115 -0.000000499 -0.000000571 19 6 -0.000000043 0.000000342 0.000000502 20 6 -0.000000342 0.000000898 0.000000622 21 6 0.000000359 -0.000000090 0.000001131 22 6 0.000000271 -0.000000819 -0.000000735 23 6 -0.000000209 0.000000719 0.000000615 24 6 -0.000000019 -0.000000449 -0.000000717 25 6 0.000000189 0.000000301 0.000001401 26 6 0.000000172 -0.000000718 -0.000000914 27 6 -0.000000073 -0.000000081 -0.000000585 28 6 0.000000113 -0.000000643 -0.000001027 29 6 -0.000000138 -0.000000035 -0.000000612 30 6 -0.000000061 -0.000000324 -0.000000824 31 6 -0.000000232 -0.000000298 -0.000000854 32 1 -0.000000002 -0.000000173 -0.000000288 33 1 0.000000263 -0.000000302 0.000000333 34 1 0.000000320 -0.000000415 0.000000378 35 1 -0.000000380 0.000000443 -0.000000541 36 1 -0.000000398 0.000000479 -0.000000438 37 1 -0.000000339 0.000000171 -0.000000847 38 1 -0.000000093 0.000000406 0.000000476 39 1 -0.000000339 0.000000858 0.000000410 40 1 0.000000060 0.000000191 0.000000557 41 1 -0.000000451 0.000001199 0.000000698 42 1 0.000000470 -0.000000343 0.000001112 43 1 0.000000377 -0.000001103 -0.000000758 44 1 0.000000172 0.000000498 0.000001583 45 1 0.000000252 -0.000001000 -0.000000989 46 1 -0.000000189 0.000000123 -0.000000428 47 1 0.000000137 -0.000000887 -0.000001127 48 1 -0.000000286 0.000000228 -0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001583 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000018 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 110 DE= -1.73D-11 DEPred=-2.04D-11 R= 8.46D-01 Trust test= 8.46D-01 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00170 0.00297 0.00361 0.00478 0.00544 Eigenvalues --- 0.00828 0.01008 0.01309 0.01408 0.01512 Eigenvalues --- 0.01811 0.01858 0.01898 0.02042 0.02060 Eigenvalues --- 0.02122 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02204 0.02223 Eigenvalues --- 0.02242 0.02244 0.02254 0.02265 0.02355 Eigenvalues --- 0.02479 0.02504 0.02557 0.02820 0.03988 Eigenvalues --- 0.04750 0.04947 0.05081 0.05485 0.05648 Eigenvalues --- 0.05676 0.05702 0.05913 0.06547 0.06618 Eigenvalues --- 0.07526 0.07975 0.08183 0.09216 0.12400 Eigenvalues --- 0.14646 0.14997 0.15870 0.15939 0.16000 Eigenvalues --- 0.16002 0.16003 0.16006 0.16007 0.16013 Eigenvalues --- 0.16018 0.16087 0.16187 0.16551 0.16910 Eigenvalues --- 0.17409 0.19530 0.20376 0.21857 0.22267 Eigenvalues --- 0.22691 0.22825 0.23411 0.23873 0.24063 Eigenvalues --- 0.24556 0.24690 0.24803 0.24996 0.25051 Eigenvalues --- 0.25163 0.25481 0.25848 0.26305 0.27370 Eigenvalues --- 0.27903 0.28913 0.29595 0.31625 0.31980 Eigenvalues --- 0.32921 0.33171 0.34240 0.34441 0.34472 Eigenvalues --- 0.34542 0.34654 0.34785 0.34945 0.35324 Eigenvalues --- 0.35351 0.35388 0.35441 0.35481 0.35535 Eigenvalues --- 0.35572 0.35905 0.36013 0.36072 0.36255 Eigenvalues --- 0.37067 0.41117 0.41782 0.42412 0.42706 Eigenvalues --- 0.42904 0.44718 0.45359 0.45448 0.46028 Eigenvalues --- 0.46476 0.46757 0.47020 0.47450 0.47638 Eigenvalues --- 0.48336 0.49580 0.49707 0.50220 0.52319 Eigenvalues --- 0.52815 0.53902 0.55075 0.56280 0.60594 Eigenvalues --- 0.64692 0.65614 1.26628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-3.24800081D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70296309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 -0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 -0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23445 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14731 D68 3.01168 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95822 0.00000 0.00000 0.00002 0.00002 -2.95820 D90 0.18623 0.00000 0.00000 0.00002 0.00002 0.18625 D91 0.20054 0.00000 0.00000 0.00002 0.00002 0.20056 D92 -2.93820 0.00000 0.00000 0.00002 0.00002 -2.93818 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02616 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11828 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12314 0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.274633D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666344 2.622486 2 9 0 -3.555397 -0.966404 1.769298 3 9 0 -6.962339 -0.892111 -1.447328 4 8 0 -0.771059 0.250100 -1.225938 5 7 0 -2.107285 1.983597 0.748219 6 7 0 1.548476 -1.080829 0.259657 7 7 0 -1.831397 2.689220 -0.369675 8 7 0 -3.692633 3.487778 0.625265 9 7 0 8.589016 0.983236 -1.724629 10 6 0 -1.492579 -0.226755 -0.115883 11 6 0 -0.878226 -1.597557 0.293015 12 6 0 -1.353531 0.788754 1.046291 13 6 0 -2.971504 -0.419545 -0.464815 14 6 0 -0.803507 -2.546906 -0.904042 15 6 0 0.481440 -1.427269 0.908641 16 6 0 -3.932298 -0.775420 0.481628 17 6 0 -3.422678 -0.232984 -1.772409 18 6 0 2.645159 -0.978011 1.082927 19 6 0 -5.275447 -0.939930 0.183830 20 6 0 -4.760322 -0.388436 -2.123519 21 6 0 -3.225105 2.461884 1.316269 22 6 0 2.398285 -1.257584 2.404488 23 6 0 -5.667545 -0.739282 -1.133401 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810310 3.580030 -0.396374 26 6 0 5.129168 -0.655880 1.223943 27 6 0 3.962945 -0.088713 -0.816007 28 6 0 6.328592 -0.255241 0.657049 29 6 0 5.157631 0.313149 -1.393414 30 6 0 6.348404 0.233663 -0.657669 31 6 0 7.583533 0.646740 -1.246544 32 1 0 -1.543337 -2.020636 1.053525 33 1 0 -0.298603 1.051323 1.156140 34 1 0 -1.723738 0.385134 1.987495 35 1 0 -0.125570 -2.143526 -1.657492 36 1 0 -1.792203 -2.676844 -1.352155 37 1 0 -0.433344 -3.525592 -0.587620 38 1 0 -0.968633 1.203500 -1.299705 39 1 0 -2.689897 0.035163 -2.525502 40 1 0 -5.988764 -1.212163 0.953034 41 1 0 -5.102126 -0.241732 -3.142308 42 1 0 -3.647405 2.040628 2.217574 43 1 0 3.080206 -1.234543 3.243037 44 1 0 -2.879187 4.322341 -1.179267 45 1 0 5.130936 -1.048442 2.236095 46 1 0 3.033756 -0.031001 -1.373111 47 1 0 7.253818 -0.322671 1.220351 48 1 0 5.177838 0.690843 -2.410769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442748 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559714 4.266599 6.299651 0.000000 5 N 4.998822 3.441240 6.054888 2.947509 0.000000 6 N 2.562494 5.323686 8.682360 3.059184 4.795204 7 N 5.880290 4.572851 6.349318 2.794067 1.350446 8 N 7.090419 4.600802 5.845515 4.737627 2.188837 9 N 9.348664 12.786532 15.666475 9.401977 11.023908 10 C 3.819916 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595662 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149414 6.400368 2.815655 4.995524 15 C 1.750866 4.153214 7.826036 2.989774 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318722 17 C 6.226161 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238441 9.935471 4.302286 5.609713 19 C 6.538955 2.339440 2.347033 4.867560 4.347734 20 C 7.382439 4.115813 2.357923 4.138550 4.572966 21 C 5.876639 3.473829 5.731812 4.168590 1.341998 22 C 1.713969 5.994547 10.128738 5.049539 5.792120 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602624 11.069882 5.075485 6.561578 25 C 7.021417 5.090713 6.192245 3.991886 2.086369 26 C 4.708572 8.707211 12.385315 6.452549 7.717475 27 C 4.964607 7.998726 10.972960 4.763783 6.602194 28 C 6.082429 9.971765 13.471556 7.362475 8.728386 29 C 6.284086 9.357183 12.179869 5.931390 7.756029 30 C 6.762600 10.267211 13.381585 7.142125 8.748570 31 C 8.187966 11.652181 14.628423 8.364027 9.983898 32 H 2.799622 2.381622 6.073994 3.308868 4.055260 33 H 3.260596 3.879935 7.413525 2.557238 2.075300 34 H 3.274416 2.286754 6.393145 3.354398 2.058640 35 H 4.394226 4.989211 6.953533 2.516414 5.171826 36 H 4.824112 3.972144 5.470341 3.102526 5.121577 37 H 3.893252 4.674583 7.092397 3.844132 5.910813 38 H 5.154297 4.562742 6.351212 0.976446 2.469630 39 H 6.420030 4.494167 4.502894 2.327446 3.853969 40 H 6.955487 2.578363 2.609984 5.840426 5.031968 41 H 8.335922 5.200134 2.599296 4.761566 5.390487 42 H 5.764212 3.041654 5.746412 4.830853 2.129372 43 H 2.451574 6.802576 11.089160 6.083431 6.594741 44 H 7.967116 6.092792 6.628310 4.585796 3.127419 45 H 4.443004 8.699254 12.642758 6.964584 7.987421 46 H 4.885010 7.359800 10.033391 3.818022 5.915146 47 H 6.789381 10.842272 14.475492 8.408986 9.652566 48 H 7.107213 9.822872 12.280792 6.081730 8.045087 6 7 8 9 10 6 N 0.000000 7 N 5.102241 0.000000 8 N 6.962403 2.256502 0.000000 9 N 7.600458 10.645716 12.752789 0.000000 10 C 3.180957 2.946543 4.380331 10.280598 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540589 2.417661 3.596303 10.323277 1.549594 13 C 4.625189 3.312599 4.120130 11.713264 1.531712 14 C 3.005895 5.362753 6.863180 10.067510 2.545410 15 C 1.296058 4.891706 6.454524 8.858748 2.527377 16 C 5.493763 4.140318 4.272344 12.835254 2.571047 17 C 5.436958 3.610972 4.434612 12.073204 2.543502 18 C 1.375158 5.966422 7.766617 6.859905 4.372918 19 C 6.825799 5.033745 4.722792 14.126716 3.861158 20 C 6.779370 4.596361 4.870401 13.425551 3.838605 21 C 6.037740 2.199207 1.322319 12.288486 3.504495 22 C 2.313810 6.415875 7.923597 7.771488 4.749074 23 C 7.357189 5.201341 4.986103 14.372409 4.327629 24 C 2.446966 6.678410 8.638369 5.392420 5.468735 25 C 6.415060 1.323830 1.353053 11.766572 4.038156 26 C 3.732531 7.885352 9.764860 4.832320 6.769551 27 C 2.823298 6.441314 8.571840 4.834790 5.501997 28 C 4.867137 8.735526 10.697483 3.509378 7.859322 29 C 4.207353 7.452534 9.616678 3.511854 6.793296 30 C 5.060503 8.545282 10.632856 2.592412 7.873153 31 C 6.455622 9.673754 11.778246 1.163095 9.187883 32 H 3.327578 4.928613 5.928365 10.927304 2.141985 33 H 2.959974 2.712983 4.211601 9.343084 2.162661 34 H 3.980182 3.297977 3.919007 10.976815 2.202735 35 H 2.758118 5.284293 7.046028 9.258787 2.814122 36 H 4.037987 5.455405 6.747176 11.013837 2.760630 37 H 3.259195 6.373848 7.828245 10.150137 3.496690 38 H 3.739733 1.953633 4.042724 9.569625 1.929140 39 H 5.192914 3.525427 4.780520 11.346987 2.703412 40 H 7.570204 5.852696 5.241096 14.983367 4.725388 41 H 7.517177 5.193808 5.485483 13.818745 4.710446 42 H 6.369781 3.226828 2.152147 12.899188 3.902477 43 H 3.357138 7.250616 8.661662 7.742301 5.762668 44 H 7.132246 2.102471 2.148144 11.956869 4.873165 45 H 4.091623 8.320711 10.051241 5.636787 7.076576 46 H 2.444203 5.663585 7.849817 5.658016 4.701771 47 H 5.835123 9.702618 11.605965 3.487271 8.848400 48 H 4.841721 7.568945 9.783946 3.491764 7.113574 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482002 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371765 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396941 5.990149 5.387963 22 C 3.912727 4.484231 6.145718 4.781234 2.437344 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920590 5.483938 6.970592 5.317218 3.576232 25 C 5.569166 3.463338 4.003407 6.467173 6.132840 26 C 6.151599 6.644089 8.278204 6.580345 4.721846 27 C 5.190711 5.701142 6.951214 5.363724 4.109382 28 C 7.339793 7.762502 9.368957 7.652161 5.968762 29 C 6.551825 6.969475 8.214741 6.629824 5.495022 30 C 7.515408 7.907681 9.344762 7.677376 6.295498 31 C 8.888672 9.227588 10.637522 8.981043 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741755 1.088957 2.866750 4.219558 3.051482 35 H 2.160799 4.173319 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413267 2.709762 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610795 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863731 3.701960 6.235199 5.548602 43 H 4.950111 5.345788 7.143919 5.831277 3.498589 44 H 6.420019 4.446006 4.796294 7.181277 6.979340 45 H 6.339332 6.843920 8.563876 6.879206 4.850098 46 H 4.531410 5.076789 6.085977 4.612417 3.697333 47 H 8.283443 8.680554 10.363705 8.624428 6.868944 48 H 7.015920 7.390509 8.451714 6.966328 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417146 4.103813 6.807887 4.130213 4.723701 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865155 7.703645 1.467805 9.218401 9.079861 25 C 4.582542 4.099700 7.261282 5.181079 4.747030 26 C 9.092607 9.071441 2.508776 10.460332 10.444091 27 C 8.030585 7.448688 2.476563 9.331245 8.825804 28 C 10.275564 10.049379 3.777756 11.633849 11.432992 29 C 9.344923 8.606021 3.756578 10.625772 9.969506 30 C 10.392742 9.845530 4.267535 11.713214 11.222278 31 C 11.731304 11.053829 5.696823 13.035216 12.418189 32 H 2.754045 3.835822 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576212 5.447885 5.721539 34 H 2.914148 4.171972 4.665155 4.198052 5.169109 35 H 4.575886 3.812388 4.067587 5.600031 4.977796 36 H 3.399733 2.967746 5.339086 4.184389 3.826427 37 H 4.577054 4.602294 4.331059 5.543171 5.560888 38 H 3.984041 2.882581 4.847207 5.034265 4.194024 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320361 4.597801 7.070783 3.958581 5.097452 43 H 7.550588 8.273169 2.218366 8.902948 9.538852 44 H 5.463952 4.625817 7.983085 5.940673 5.159622 45 H 9.235525 9.481424 2.741139 10.607374 10.829535 46 H 7.247077 6.471923 2.660819 8.502534 7.838273 47 H 11.219621 11.088383 4.657047 12.587210 12.470980 48 H 9.670081 8.673513 4.626602 10.893233 10.000718 21 22 23 24 25 21 C 0.000000 22 C 6.829435 0.000000 23 C 4.713159 8.822863 0.000000 24 C 7.815456 2.537918 9.737218 0.000000 25 C 2.086972 7.640472 5.231010 7.968320 0.000000 26 C 8.917559 3.035368 11.051382 1.402877 9.143505 27 C 7.919609 3.766432 9.657657 1.403077 7.714451 28 C 9.954419 4.416508 12.138670 2.424502 9.966871 29 C 9.068059 4.950278 10.879323 2.424609 8.669180 30 C 10.025641 5.215752 12.064659 2.800011 9.754409 31 C 11.255639 6.621426 13.323849 4.229328 10.833233 32 H 4.794827 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763327 6.105228 4.577664 3.887587 34 H 2.649064 4.456846 5.153438 5.924503 4.131686 35 H 6.297632 4.863581 5.741086 4.854749 6.446498 36 H 5.964916 5.804037 4.338235 6.371787 6.410814 37 H 6.875216 4.702626 5.954684 5.379267 7.495092 38 H 3.676754 5.578003 5.087420 5.513400 3.139376 39 H 4.575437 7.201777 3.376996 7.304220 4.136879 40 H 4.611764 8.511837 2.163332 9.949845 5.906656 41 H 5.541810 9.383766 2.145451 9.744812 5.234352 42 H 1.080808 6.889377 4.799781 8.197955 3.146937 43 H 7.558634 1.081069 9.793959 2.946645 8.433481 44 H 3.131877 8.475292 5.779020 8.553482 1.081059 45 H 9.109988 2.745811 11.316196 2.163445 9.561174 46 H 7.254004 4.022261 8.733371 2.146481 6.938780 47 H 10.843005 5.084529 13.140599 3.409980 10.914740 48 H 9.361454 5.891433 11.013594 3.410165 8.730160 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127530 8.077195 7.505800 8.383892 33 H 5.690328 4.832167 6.773175 6.067587 6.938384 34 H 6.973453 6.357871 8.186585 7.667396 8.495841 35 H 6.174790 4.652559 7.111885 5.832426 6.968717 36 H 7.656758 6.333056 8.709096 7.565841 8.673110 37 H 6.516022 5.584949 7.613683 6.829658 7.754290 38 H 6.856330 5.120961 7.694562 6.191333 7.408902 39 H 8.699061 6.870082 9.567973 7.933637 9.231419 40 H 11.135136 10.169963 12.358015 11.492367 12.525593 41 H 11.131713 9.360054 12.045605 10.422530 11.726639 42 H 9.235080 8.464877 10.355036 9.672232 10.556910 43 H 2.934253 4.309059 4.265955 5.311094 5.296438 44 H 9.730974 8.148873 10.445549 8.983869 10.106324 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250130 3.316146 0.000000 34 H 9.856609 2.587001 1.779317 0.000000 35 H 8.208820 3.061827 4.260695 4.715315 0.000000 36 H 9.947954 2.505960 4.735146 4.531408 1.776324 37 H 9.061614 2.488038 4.899694 4.856965 1.774671 38 H 8.570434 4.032745 2.550151 3.470676 3.470064 39 H 10.370782 4.283730 4.506146 4.628508 3.475040 40 H 13.874469 4.519463 6.127197 4.670323 6.485316 41 H 12.857264 5.782256 6.574380 6.174248 5.530606 42 H 11.835414 4.719744 3.649637 2.548351 6.702731 43 H 6.631404 5.175815 4.582212 5.222797 5.926080 44 H 11.089773 6.855888 4.776306 5.183149 7.044043 45 H 4.584501 6.847595 5.920744 7.007389 6.632502 46 H 4.601720 5.549504 4.321244 5.839571 3.811164 47 H 2.670963 8.961074 7.676655 9.038031 8.127290 48 H 2.672963 8.032910 6.545547 8.189623 6.060297 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088297 4.639654 2.414610 0.000000 40 H 5.007026 6.211945 6.009324 4.953640 0.000000 41 H 4.482188 6.253614 4.750752 2.505188 4.301126 42 H 6.199942 7.012996 4.499762 5.237889 4.202579 43 H 6.851013 5.680481 6.555429 8.257256 9.353653 44 H 7.085196 8.241495 3.659493 4.497563 6.696783 45 H 7.965995 6.713483 7.401207 9.220219 11.194676 46 H 5.503708 4.984972 4.189092 5.838886 9.392122 47 H 9.694865 8.521732 8.734333 10.631882 13.275113 48 H 7.813030 7.251727 6.267086 7.895842 11.816496 41 42 43 44 45 41 H 0.000000 42 H 6.004474 0.000000 43 H 10.426353 7.552422 0.000000 44 H 5.442954 4.163520 9.270927 0.000000 45 H 11.588509 9.306018 2.292174 10.230937 0.000000 46 H 8.328688 7.862734 4.770691 7.345206 4.296478 47 H 13.103766 11.198942 4.726712 11.402284 2.462743 48 H 10.348067 10.056261 6.330299 8.923005 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993621344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450137325 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2800. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1405 437. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2800. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2123 1053. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000255 -0.000000773 -0.000000551 2 9 0.000000194 -0.000000207 0.000000243 3 9 -0.000000248 0.000000898 0.000000789 4 8 -0.000000126 0.000000344 0.000000211 5 7 0.000000251 -0.000000080 0.000000914 6 7 -0.000000062 -0.000000184 -0.000000505 7 7 0.000000234 0.000000250 0.000000880 8 7 0.000000483 0.000000026 0.000001469 9 7 -0.000000123 -0.000000200 -0.000000979 10 6 -0.000000001 0.000000091 0.000000135 11 6 -0.000000094 0.000000012 -0.000000254 12 6 0.000000245 -0.000000227 0.000000425 13 6 -0.000000093 0.000000342 0.000000350 14 6 -0.000000291 0.000000276 -0.000000548 15 6 0.000000051 -0.000000298 -0.000000428 16 6 -0.000000004 0.000000151 0.000000381 17 6 -0.000000254 0.000000712 0.000000463 18 6 0.000000076 -0.000000498 -0.000000675 19 6 0.000000017 0.000000342 0.000000550 20 6 -0.000000324 0.000000907 0.000000600 21 6 0.000000264 -0.000000009 0.000001115 22 6 0.000000269 -0.000000826 -0.000000623 23 6 -0.000000254 0.000000707 0.000000623 24 6 0.000000048 -0.000000437 -0.000000710 25 6 0.000000085 0.000000340 0.000001440 26 6 0.000000142 -0.000000718 -0.000000881 27 6 -0.000000104 -0.000000104 -0.000000594 28 6 0.000000112 -0.000000625 -0.000001023 29 6 -0.000000095 -0.000000045 -0.000000621 30 6 -0.000000007 -0.000000302 -0.000000878 31 6 -0.000000278 -0.000000305 -0.000000832 32 1 0.000000016 -0.000000161 -0.000000307 33 1 0.000000274 -0.000000292 0.000000339 34 1 0.000000322 -0.000000399 0.000000362 35 1 -0.000000398 0.000000428 -0.000000526 36 1 -0.000000386 0.000000481 -0.000000433 37 1 -0.000000344 0.000000178 -0.000000847 38 1 -0.000000106 0.000000425 0.000000466 39 1 -0.000000345 0.000000860 0.000000407 40 1 0.000000051 0.000000190 0.000000544 41 1 -0.000000461 0.000001203 0.000000681 42 1 0.000000514 -0.000000327 0.000001054 43 1 0.000000388 -0.000001105 -0.000000730 44 1 0.000000198 0.000000496 0.000001565 45 1 0.000000244 -0.000000969 -0.000000992 46 1 -0.000000193 0.000000100 -0.000000424 47 1 0.000000144 -0.000000870 -0.000001111 48 1 -0.000000289 0.000000204 -0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001565 RMS 0.000000540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000028 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 111 DE= -2.91D-11 DEPred=-1.27D-12 R= 2.28D+01 Trust test= 2.28D+01 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00144 0.00329 0.00367 0.00486 0.00545 Eigenvalues --- 0.00828 0.01010 0.01327 0.01409 0.01512 Eigenvalues --- 0.01814 0.01862 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02163 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02354 Eigenvalues --- 0.02481 0.02503 0.02564 0.02825 0.03988 Eigenvalues --- 0.04746 0.04947 0.05083 0.05457 0.05647 Eigenvalues --- 0.05659 0.05702 0.05921 0.06421 0.06595 Eigenvalues --- 0.07491 0.07971 0.08173 0.09218 0.12426 Eigenvalues --- 0.14650 0.15048 0.15883 0.15940 0.16000 Eigenvalues --- 0.16002 0.16003 0.16006 0.16008 0.16013 Eigenvalues --- 0.16029 0.16087 0.16196 0.16551 0.16906 Eigenvalues --- 0.17426 0.19526 0.20409 0.21871 0.22286 Eigenvalues --- 0.22692 0.22865 0.23430 0.23880 0.24087 Eigenvalues --- 0.24568 0.24718 0.24808 0.24996 0.25054 Eigenvalues --- 0.25172 0.25475 0.25839 0.26290 0.27378 Eigenvalues --- 0.27902 0.28919 0.29598 0.31625 0.31969 Eigenvalues --- 0.32922 0.33188 0.34234 0.34442 0.34473 Eigenvalues --- 0.34539 0.34654 0.34788 0.34937 0.35321 Eigenvalues --- 0.35351 0.35388 0.35442 0.35481 0.35537 Eigenvalues --- 0.35573 0.35904 0.36018 0.36069 0.36263 Eigenvalues --- 0.37065 0.41127 0.41767 0.42415 0.42752 Eigenvalues --- 0.42912 0.44746 0.45344 0.45477 0.46062 Eigenvalues --- 0.46479 0.46781 0.47029 0.47450 0.47641 Eigenvalues --- 0.48334 0.49568 0.49716 0.50154 0.52288 Eigenvalues --- 0.52814 0.53881 0.55091 0.56281 0.60630 Eigenvalues --- 0.64661 0.65668 1.26615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.50755394D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.44123689D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94198 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 -0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 -0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 -0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 0.00001 0.00001 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00361 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00000 -0.00000 1.88658 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23445 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92455 0.00000 0.00000 -0.00000 -0.00000 0.92455 D67 -0.14731 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01169 0.00000 0.00000 -0.00000 -0.00000 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 -0.00001 -0.00001 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95820 -0.00000 0.00000 -0.00006 -0.00006 -2.95826 D90 0.18625 -0.00000 0.00000 -0.00006 -0.00006 0.18619 D91 0.20056 -0.00000 0.00000 -0.00006 -0.00006 0.20049 D92 -2.93818 -0.00000 0.00000 -0.00006 -0.00006 -2.93824 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.225084D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666354 2.622478 2 9 0 -3.555398 -0.966416 1.769292 3 9 0 -6.962338 -0.892101 -1.447335 4 8 0 -0.771058 0.250110 -1.225934 5 7 0 -2.107288 1.983593 0.748234 6 7 0 1.548476 -1.080828 0.259654 7 7 0 -1.831402 2.689223 -0.369656 8 7 0 -3.692636 3.487774 0.625293 9 7 0 8.589019 0.983220 -1.724637 10 6 0 -1.492579 -0.226753 -0.115883 11 6 0 -0.878226 -1.597557 0.293006 12 6 0 -1.353532 0.788748 1.046298 13 6 0 -2.971504 -0.419541 -0.464818 14 6 0 -0.803506 -2.546899 -0.904056 15 6 0 0.481441 -1.427272 0.908635 16 6 0 -3.932299 -0.775423 0.481623 17 6 0 -3.422677 -0.232971 -1.772410 18 6 0 2.645159 -0.978012 1.082925 19 6 0 -5.275447 -0.939931 0.183823 20 6 0 -4.760321 -0.388420 -2.123522 21 6 0 -3.225106 2.461876 1.316289 22 6 0 2.398283 -1.257591 2.404484 23 6 0 -5.667545 -0.739274 -1.133407 24 6 0 3.930254 -0.573914 0.500098 25 6 0 -2.810316 3.580033 -0.396348 26 6 0 5.129159 -0.655816 1.223964 27 6 0 3.962956 -0.088778 -0.816032 28 6 0 6.328583 -0.255181 0.657069 29 6 0 5.157642 0.313079 -1.393441 30 6 0 6.348406 0.233655 -0.657674 31 6 0 7.583535 0.646728 -1.246551 32 1 0 -1.543337 -2.020641 1.053514 33 1 0 -0.298604 1.051317 1.156149 34 1 0 -1.723738 0.385122 1.987499 35 1 0 -0.125567 -2.143515 -1.657503 36 1 0 -1.792200 -2.676834 -1.352170 37 1 0 -0.433343 -3.525587 -0.587639 38 1 0 -0.968634 1.203509 -1.299696 39 1 0 -2.689896 0.035181 -2.525501 40 1 0 -5.988764 -1.212169 0.953024 41 1 0 -5.102124 -0.241710 -3.142310 42 1 0 -3.647405 2.040614 2.217593 43 1 0 3.080203 -1.234557 3.243034 44 1 0 -2.879194 4.322348 -1.179235 45 1 0 5.130920 -1.048321 2.236139 46 1 0 3.033775 -0.031113 -1.373153 47 1 0 7.253801 -0.322560 1.220390 48 1 0 5.177857 0.690721 -2.410815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559712 4.266599 6.299652 0.000000 5 N 4.998818 3.441240 6.054886 2.947510 0.000000 6 N 2.562493 5.323686 8.682361 3.059184 4.795206 7 N 5.880287 4.572850 6.349313 2.794068 1.350446 8 N 7.090414 4.600801 5.845514 4.737629 2.188837 9 N 9.348666 12.786535 15.666474 9.401978 11.023920 10 C 3.819914 2.890711 5.668661 1.407197 2.451570 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595658 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952127 4.149413 6.400369 2.815655 4.995524 15 C 1.750865 4.153214 7.826036 2.989774 4.285002 16 C 5.223334 1.355221 3.593832 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238441 9.935472 4.302284 5.609712 19 C 6.538955 2.339440 2.347033 4.867560 4.347734 20 C 7.382439 4.115813 2.357923 4.138551 4.572965 21 C 5.876634 3.473829 5.731813 4.168592 1.341998 22 C 1.713969 5.994545 10.128738 5.049537 5.792116 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602625 11.069882 5.075484 6.561579 25 C 7.021414 5.090711 6.192240 3.991888 2.086369 26 C 4.708572 8.707204 12.385313 6.452540 7.717445 27 C 4.964610 7.998738 10.972963 4.763796 6.602236 28 C 6.082430 9.971759 13.471554 7.362467 8.728364 29 C 6.284089 9.357193 12.179872 5.931400 7.756068 30 C 6.762602 10.267214 13.381585 7.142126 8.748578 31 C 8.187968 11.652184 14.628422 8.364028 9.983908 32 H 2.799622 2.381621 6.073995 3.308868 4.055259 33 H 3.260592 3.879935 7.413525 2.557238 2.075300 34 H 3.274411 2.286754 6.393146 3.354398 2.058640 35 H 4.394226 4.989211 6.953535 2.516416 5.171828 36 H 4.824113 3.972143 5.470343 3.102526 5.121577 37 H 3.893253 4.674581 7.092397 3.844133 5.910813 38 H 5.154296 4.562742 6.351209 0.976446 2.469632 39 H 6.420029 4.494167 4.502894 2.327446 3.853969 40 H 6.955487 2.578364 2.609983 5.840426 5.031967 41 H 8.335922 5.200134 2.599297 4.761566 5.390487 42 H 5.764205 3.041655 5.746416 4.830855 2.129372 43 H 2.451573 6.802574 11.089160 6.083430 6.594738 44 H 7.967112 6.092789 6.628304 4.585798 3.127419 45 H 4.443003 8.699241 12.642756 6.964569 7.987366 46 H 4.885014 7.359820 10.033397 3.818050 5.915221 47 H 6.789381 10.842261 14.475488 8.408972 9.652526 48 H 7.107216 9.822889 12.280796 6.081749 8.045150 6 7 8 9 10 6 N 0.000000 7 N 5.102244 0.000000 8 N 6.962405 2.256502 0.000000 9 N 7.600457 10.645731 12.752804 0.000000 10 C 3.180957 2.946543 4.380332 10.280600 0.000000 11 C 2.481331 4.441187 5.821676 10.017985 1.556831 12 C 3.540590 2.417661 3.596303 10.323285 1.549594 13 C 4.625190 3.312597 4.120131 11.713265 1.531712 14 C 3.005895 5.362753 6.863181 10.067503 2.545411 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493763 4.140315 4.272344 12.835256 2.571047 17 C 5.436958 3.610969 4.434614 12.073204 2.543502 18 C 1.375158 5.966422 7.766616 6.859906 4.372917 19 C 6.825799 5.033741 4.722791 14.126718 3.861158 20 C 6.779371 4.596357 4.870402 13.425549 3.838605 21 C 6.037741 2.199207 1.322319 12.288499 3.504496 22 C 2.313810 6.415873 7.923592 7.771492 4.749072 23 C 7.357189 5.201337 4.986103 14.372409 4.327629 24 C 2.446966 6.678414 8.638370 5.392421 5.468736 25 C 6.415063 1.323830 1.353053 11.766589 4.038156 26 C 3.732536 7.885323 9.764826 4.832320 6.769542 27 C 2.823292 6.441361 8.571887 4.834790 5.502010 28 C 4.867140 8.735504 10.697456 3.509377 7.859315 29 C 4.207348 7.452579 9.616726 3.511855 6.793307 30 C 5.060503 8.545293 10.632866 2.592412 7.873155 31 C 6.455621 9.673767 11.778259 1.163095 9.187885 32 H 3.327577 4.928611 5.928363 10.927302 2.141985 33 H 2.959975 2.712984 4.211601 9.343094 2.162661 34 H 3.980182 3.297977 3.919007 10.976823 2.202735 35 H 2.758117 5.284295 7.046031 9.258778 2.814123 36 H 4.037986 5.455404 6.747178 11.013829 2.760630 37 H 3.259196 6.373848 7.828245 10.150129 3.496690 38 H 3.739735 1.953635 4.042727 9.569631 1.929140 39 H 5.192914 3.525424 4.780522 11.346985 2.703412 40 H 7.570205 5.852692 5.241095 14.983369 4.725388 41 H 7.517178 5.193804 5.485484 13.818742 4.710446 42 H 6.369781 3.226828 2.152147 12.899198 3.902478 43 H 3.357138 7.250616 8.661658 7.742309 5.762666 44 H 7.132249 2.102471 2.148145 11.956887 4.873165 45 H 4.091632 8.320657 10.051176 5.636785 7.076562 46 H 2.444191 5.663671 7.849902 5.658017 4.701795 47 H 5.835128 9.702577 11.605916 3.487270 8.848388 48 H 4.841714 7.569019 9.784023 3.491765 7.113592 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529638 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853256 4.482002 17 C 3.549968 3.642854 1.395766 3.601161 4.884311 18 C 3.663612 4.371763 5.852717 4.278176 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822767 20 C 4.729934 4.799968 2.439699 4.669316 6.144042 21 C 4.799370 2.524884 3.396942 5.990151 5.387963 22 C 3.912727 4.484227 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194130 6.515620 24 C 4.920591 5.483938 6.970592 5.317217 3.576232 25 C 5.569166 3.463338 4.003406 6.467174 6.132841 26 C 6.151604 6.644067 8.278198 6.580363 4.721850 27 C 5.190706 5.701173 6.951223 5.363699 4.109379 28 C 7.339796 7.762485 9.368952 7.652174 5.968765 29 C 6.551820 6.969504 8.214749 6.629801 5.495020 30 C 7.515407 7.907686 9.344763 7.677371 6.295498 31 C 8.888670 9.227595 10.637523 8.981036 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845612 1.092650 3.454758 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219557 3.051481 35 H 2.160799 4.173320 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413268 2.709760 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585343 4.897901 40 H 5.167373 5.049529 3.426718 5.667200 6.473932 41 H 5.610796 5.714737 3.426387 5.366730 6.999422 42 H 4.960713 2.863730 3.701963 6.235200 5.548600 43 H 4.950110 5.345785 7.143918 5.831277 3.498589 44 H 6.420019 4.446006 4.796292 7.181278 6.979341 45 H 6.339343 6.843878 8.563867 6.879242 4.850107 46 H 4.531399 5.076847 6.085994 4.612369 3.697327 47 H 8.283449 8.680524 10.363696 8.624450 6.868948 48 H 7.015911 7.390553 8.451726 6.966291 6.128700 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417146 4.103815 6.807885 4.130214 4.723703 22 C 6.633713 7.237394 1.373183 7.994897 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865156 7.703644 1.467805 9.218402 9.079861 25 C 4.582540 4.099699 7.261282 5.181076 4.747028 26 C 9.092601 9.071437 2.508777 10.460328 10.444088 27 C 8.030594 7.448694 2.476563 9.331252 8.825808 28 C 10.275559 10.049375 3.777757 11.633845 11.432988 29 C 9.344931 8.606026 3.756578 10.625778 9.969509 30 C 10.392744 9.845530 4.267536 11.713215 11.222277 31 C 11.731306 11.053828 5.696824 13.035217 12.418188 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576210 5.447885 5.721538 34 H 2.914149 4.171972 4.665153 4.198053 5.169110 35 H 4.575887 3.812391 4.067587 5.600032 4.977798 36 H 3.399733 2.967747 5.339087 4.184389 3.826429 37 H 4.577053 4.602295 4.331062 5.543170 5.560889 38 H 3.984040 2.882579 4.847207 5.034263 4.194021 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320364 4.597806 7.070780 3.958585 5.097457 43 H 7.550587 8.273168 2.218367 8.902947 9.538851 44 H 5.463949 4.625814 7.983086 5.940668 5.159617 45 H 9.235515 9.481419 2.741141 10.607367 10.829532 46 H 7.247094 6.471934 2.660819 8.502546 7.838281 47 H 11.219612 11.088376 4.657048 12.587203 12.470975 48 H 9.670093 8.673521 4.626602 10.893243 10.000723 21 22 23 24 25 21 C 0.000000 22 C 6.829430 0.000000 23 C 4.713160 8.822863 0.000000 24 C 7.815457 2.537920 9.737219 0.000000 25 C 2.086972 7.640469 5.231006 7.968323 0.000000 26 C 8.917526 3.035366 11.051379 1.402877 9.143472 27 C 7.919651 3.766437 9.657661 1.403077 7.714501 28 C 9.954393 4.416508 12.138667 2.424502 9.966846 29 C 9.068100 4.950284 10.879326 2.424609 8.669229 30 C 10.025649 5.215755 12.064659 2.800012 9.754421 31 C 11.255649 6.621430 13.323848 4.229328 10.833248 32 H 4.794826 4.236005 4.840828 5.688540 5.922405 33 H 3.252651 3.763322 6.105228 4.577665 3.887588 34 H 2.649063 4.456842 5.153439 5.924504 4.131686 35 H 6.297635 4.863581 5.741088 4.854747 6.446502 36 H 5.964917 5.804038 4.338236 6.371786 6.410814 37 H 6.875216 4.702628 5.954684 5.379268 7.495093 38 H 3.676756 5.578002 5.087418 5.513402 3.139378 39 H 4.575440 7.201776 3.376996 7.304220 4.136879 40 H 4.611765 8.511837 2.163332 9.949846 5.906652 41 H 5.541812 9.383765 2.145451 9.744811 5.234349 42 H 1.080808 6.889370 4.799786 8.197954 3.146937 43 H 7.558629 1.081069 9.793959 2.946648 8.433480 44 H 3.131877 8.475289 5.779015 8.553486 1.081059 45 H 9.109928 2.745804 11.316192 2.163446 9.561112 46 H 7.254080 4.022268 8.733380 2.146480 6.938870 47 H 10.842960 5.084527 13.140593 3.409980 10.914693 48 H 9.361521 5.891439 11.013601 3.410166 8.730241 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812783 6.127525 8.077199 7.505795 8.383891 33 H 5.690300 4.832206 6.773155 6.067621 6.938391 34 H 6.973431 6.357898 8.186569 7.667421 8.495846 35 H 6.174807 4.652530 7.111898 5.832399 6.968710 36 H 7.656775 6.333033 8.709108 7.565818 8.673105 37 H 6.516051 5.584914 7.613704 6.829626 7.754285 38 H 6.856314 5.120989 7.694549 6.191358 7.408906 39 H 8.699057 6.870087 9.567968 7.933640 9.231418 40 H 11.135132 10.169971 12.358012 11.492374 12.525595 41 H 11.131711 9.360055 12.045602 10.422530 11.726638 42 H 9.235048 8.464915 10.355010 9.672270 10.556917 43 H 2.934248 4.309070 4.265955 5.311105 5.296445 44 H 9.730941 8.148925 10.445523 8.983922 10.106337 45 H 1.085615 3.405967 2.134696 3.876593 3.391148 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410283 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250138 3.316145 0.000000 34 H 9.856615 2.587000 1.779317 0.000000 35 H 8.208812 3.061826 4.260696 4.715315 0.000000 36 H 9.947947 2.505961 4.735146 4.531407 1.776323 37 H 9.061607 2.488037 4.899693 4.856964 1.774671 38 H 8.570440 4.032744 2.550153 3.470677 3.470066 39 H 10.370780 4.283730 4.506146 4.628508 3.475042 40 H 13.874471 4.519463 6.127198 4.670324 6.485317 41 H 12.857262 5.782257 6.574380 6.174249 5.530609 42 H 11.835422 4.719743 3.649635 2.548350 6.702734 43 H 6.631411 5.175814 4.582209 5.222794 5.926080 44 H 11.089789 6.855887 4.776307 5.183149 7.044046 45 H 4.584500 6.847607 5.920692 7.007348 6.632537 46 H 4.601719 5.549494 4.321316 5.839620 3.811106 47 H 2.670963 8.961081 7.676620 9.038002 8.127313 48 H 2.672963 8.032901 6.545600 8.189663 6.060254 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812267 0.000000 39 H 3.088298 4.639656 2.414607 0.000000 40 H 5.007026 6.211944 6.009322 4.953640 0.000000 41 H 4.482189 6.253616 4.750749 2.505188 4.301125 42 H 6.199944 7.012995 4.499764 5.237893 4.202582 43 H 6.851013 5.680482 6.555429 8.257255 9.353652 44 H 7.085196 8.241496 3.659495 4.497562 6.696778 45 H 7.966029 6.713538 7.401178 9.220214 11.194669 46 H 5.503664 4.984906 4.189148 5.838895 9.392135 47 H 9.694886 8.521768 8.734310 10.631876 13.275106 48 H 7.812993 7.251675 6.267128 7.895848 11.816507 41 42 43 44 45 41 H 0.000000 42 H 6.004479 0.000000 43 H 10.426353 7.552415 0.000000 44 H 5.442950 4.163520 9.270926 0.000000 45 H 11.588508 9.305958 2.292153 10.230875 0.000000 46 H 8.328692 7.862803 4.770704 7.345300 4.296478 47 H 13.103762 11.198897 4.726706 11.402235 2.462742 48 H 10.348068 10.056322 6.330313 8.923092 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631488 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992374516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448890738 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2057. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2057. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 809 242. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000281 -0.000000718 -0.000000457 2 9 0.000000195 -0.000000215 0.000000316 3 9 -0.000000288 0.000000890 0.000000762 4 8 -0.000000218 0.000000395 0.000000177 5 7 0.000000200 -0.000000079 0.000000766 6 7 -0.000000088 -0.000000281 -0.000000497 7 7 0.000000159 0.000000206 0.000001080 8 7 0.000000269 0.000000112 0.000001482 9 7 -0.000000206 -0.000000226 -0.000000961 10 6 -0.000000056 0.000000228 0.000000177 11 6 0.000000010 -0.000000184 -0.000000271 12 6 0.000000207 -0.000000186 0.000000393 13 6 -0.000000079 0.000000315 0.000000403 14 6 -0.000000358 0.000000341 -0.000000503 15 6 0.000000058 -0.000000219 -0.000000520 16 6 0.000000100 0.000000196 0.000000303 17 6 -0.000000259 0.000000711 0.000000421 18 6 0.000000135 -0.000000464 -0.000000560 19 6 -0.000000114 0.000000333 0.000000472 20 6 -0.000000294 0.000000920 0.000000562 21 6 0.000000498 -0.000000106 0.000001164 22 6 0.000000221 -0.000000860 -0.000000667 23 6 -0.000000181 0.000000705 0.000000734 24 6 0.000000059 -0.000000429 -0.000000701 25 6 0.000000339 0.000000262 0.000001291 26 6 0.000000119 -0.000000747 -0.000000891 27 6 -0.000000117 -0.000000080 -0.000000553 28 6 0.000000077 -0.000000686 -0.000000966 29 6 -0.000000215 -0.000000019 -0.000000675 30 6 -0.000000087 -0.000000331 -0.000000827 31 6 -0.000000019 -0.000000217 -0.000000919 32 1 -0.000000001 -0.000000186 -0.000000290 33 1 0.000000228 -0.000000271 0.000000333 34 1 0.000000333 -0.000000403 0.000000369 35 1 -0.000000381 0.000000435 -0.000000543 36 1 -0.000000379 0.000000472 -0.000000433 37 1 -0.000000332 0.000000173 -0.000000868 38 1 -0.000000045 0.000000384 0.000000474 39 1 -0.000000360 0.000000853 0.000000408 40 1 0.000000075 0.000000190 0.000000577 41 1 -0.000000457 0.000001200 0.000000682 42 1 0.000000476 -0.000000327 0.000001072 43 1 0.000000395 -0.000001092 -0.000000778 44 1 0.000000138 0.000000539 0.000001564 45 1 0.000000262 -0.000001023 -0.000001009 46 1 -0.000000189 0.000000140 -0.000000443 47 1 0.000000177 -0.000000902 -0.000001098 48 1 -0.000000289 0.000000250 -0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001564 RMS 0.000000542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000033 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 112 DE= 4.09D-12 DEPred=-1.23D-11 R=-3.34D-01 Trust test=-3.34D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00182 0.00307 0.00364 0.00489 0.00542 Eigenvalues --- 0.00830 0.01010 0.01333 0.01407 0.01512 Eigenvalues --- 0.01813 0.01862 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02142 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02354 Eigenvalues --- 0.02480 0.02504 0.02560 0.02824 0.03986 Eigenvalues --- 0.04730 0.04945 0.05067 0.05443 0.05643 Eigenvalues --- 0.05656 0.05701 0.05913 0.06366 0.06588 Eigenvalues --- 0.07489 0.07969 0.08169 0.09218 0.12401 Eigenvalues --- 0.14647 0.14951 0.15891 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16018 0.16086 0.16190 0.16552 0.16907 Eigenvalues --- 0.17437 0.19527 0.20365 0.21867 0.22285 Eigenvalues --- 0.22659 0.22858 0.23438 0.23868 0.24080 Eigenvalues --- 0.24573 0.24694 0.24809 0.24996 0.25049 Eigenvalues --- 0.25156 0.25471 0.25834 0.26294 0.27408 Eigenvalues --- 0.27906 0.28916 0.29596 0.31597 0.31957 Eigenvalues --- 0.32909 0.33193 0.34228 0.34441 0.34473 Eigenvalues --- 0.34521 0.34654 0.34787 0.34933 0.35317 Eigenvalues --- 0.35350 0.35386 0.35441 0.35479 0.35535 Eigenvalues --- 0.35572 0.35905 0.36013 0.36064 0.36263 Eigenvalues --- 0.37038 0.41100 0.41760 0.42419 0.42710 Eigenvalues --- 0.42906 0.44735 0.45263 0.45446 0.46069 Eigenvalues --- 0.46478 0.46798 0.47024 0.47449 0.47638 Eigenvalues --- 0.48333 0.49559 0.49719 0.49980 0.52281 Eigenvalues --- 0.52814 0.53882 0.55075 0.56273 0.60634 Eigenvalues --- 0.64588 0.65661 1.26514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.35120070D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82230736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 -0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94198 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86159 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00001 -0.00001 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75877 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00361 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04498 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92455 -0.00000 0.00000 -0.00000 -0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14731 D68 3.01169 -0.00000 0.00000 -0.00000 -0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00001 0.00001 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95826 0.00000 0.00000 0.00006 0.00006 -2.95820 D90 0.18619 0.00000 0.00000 0.00006 0.00006 0.18625 D91 0.20049 0.00000 0.00000 0.00007 0.00007 0.20056 D92 -2.93824 0.00000 0.00000 0.00007 0.00007 -2.93818 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00001 -0.00001 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.705625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666341 2.622486 2 9 0 -3.555397 -0.966403 1.769299 3 9 0 -6.962339 -0.892112 -1.447327 4 8 0 -0.771059 0.250100 -1.225939 5 7 0 -2.107286 1.983597 0.748218 6 7 0 1.548476 -1.080828 0.259657 7 7 0 -1.831397 2.689220 -0.369676 8 7 0 -3.692634 3.487778 0.625264 9 7 0 8.589016 0.983235 -1.724629 10 6 0 -1.492579 -0.226755 -0.115883 11 6 0 -0.878226 -1.597557 0.293015 12 6 0 -1.353531 0.788754 1.046290 13 6 0 -2.971504 -0.419545 -0.464815 14 6 0 -0.803507 -2.546905 -0.904042 15 6 0 0.481441 -1.427268 0.908642 16 6 0 -3.932298 -0.775420 0.481628 17 6 0 -3.422679 -0.232984 -1.772409 18 6 0 2.645159 -0.978011 1.082927 19 6 0 -5.275447 -0.939931 0.183831 20 6 0 -4.760322 -0.388437 -2.123518 21 6 0 -3.225105 2.461884 1.316268 22 6 0 2.398285 -1.257583 2.404488 23 6 0 -5.667546 -0.739283 -1.133400 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810311 3.580030 -0.396375 26 6 0 5.129169 -0.655884 1.223941 27 6 0 3.962945 -0.088710 -0.816006 28 6 0 6.328592 -0.255245 0.657048 29 6 0 5.157631 0.313152 -1.393413 30 6 0 6.348405 0.233662 -0.657669 31 6 0 7.583534 0.646740 -1.246544 32 1 0 -1.543337 -2.020636 1.053525 33 1 0 -0.298603 1.051324 1.156139 34 1 0 -1.723738 0.385135 1.987495 35 1 0 -0.125569 -2.143525 -1.657492 36 1 0 -1.792202 -2.676844 -1.352154 37 1 0 -0.433343 -3.525591 -0.587620 38 1 0 -0.968633 1.203500 -1.299706 39 1 0 -2.689897 0.035162 -2.525502 40 1 0 -5.988763 -1.212163 0.953034 41 1 0 -5.102126 -0.241734 -3.142307 42 1 0 -3.647406 2.040628 2.217573 43 1 0 3.080206 -1.234541 3.243037 44 1 0 -2.879188 4.322340 -1.179268 45 1 0 5.130937 -1.048449 2.236093 46 1 0 3.033756 -0.030995 -1.373109 47 1 0 7.253819 -0.322678 1.220349 48 1 0 5.177838 0.690849 -2.410766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559714 4.266599 6.299651 0.000000 5 N 4.998821 3.441240 6.054887 2.947509 0.000000 6 N 2.562494 5.323686 8.682360 3.059184 4.795205 7 N 5.880289 4.572852 6.349318 2.794067 1.350446 8 N 7.090418 4.600802 5.845515 4.737627 2.188837 9 N 9.348663 12.786532 15.666476 9.401978 11.023910 10 C 3.819916 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595661 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149414 6.400368 2.815654 4.995524 15 C 1.750866 4.153214 7.826036 2.989775 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318722 17 C 6.226161 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238441 9.935471 4.302286 5.609714 19 C 6.538955 2.339440 2.347034 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138550 4.572966 21 C 5.876638 3.473829 5.731812 4.168590 1.341998 22 C 1.713969 5.994546 10.128738 5.049540 5.792120 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602624 11.069883 5.075485 6.561579 25 C 7.021416 5.090713 6.192245 3.991886 2.086369 26 C 4.708572 8.707211 12.385316 6.452551 7.717477 27 C 4.964607 7.998726 10.972960 4.763784 6.602194 28 C 6.082429 9.971765 13.471557 7.362477 8.728389 29 C 6.284086 9.357183 12.179870 5.931390 7.756029 30 C 6.762600 10.267211 13.381586 7.142127 8.748571 31 C 8.187965 11.652181 14.628424 8.364028 9.983900 32 H 2.799622 2.381622 6.073994 3.308868 4.055260 33 H 3.260595 3.879935 7.413525 2.557238 2.075299 34 H 3.274415 2.286754 6.393145 3.354398 2.058640 35 H 4.394227 4.989211 6.953533 2.516414 5.171826 36 H 4.824112 3.972145 5.470342 3.102526 5.121577 37 H 3.893253 4.674584 7.092397 3.844132 5.910813 38 H 5.154297 4.562742 6.351212 0.976446 2.469630 39 H 6.420029 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031968 41 H 8.335922 5.200134 2.599296 4.761566 5.390487 42 H 5.764211 3.041653 5.746411 4.830852 2.129372 43 H 2.451574 6.802575 11.089160 6.083432 6.594741 44 H 7.967115 6.092792 6.628310 4.585796 3.127419 45 H 4.443004 8.699255 12.642759 6.964585 7.987424 46 H 4.885010 7.359800 10.033391 3.818022 5.915143 47 H 6.789381 10.842273 14.475493 8.408987 9.652570 48 H 7.107213 9.822872 12.280793 6.081731 8.045086 6 7 8 9 10 6 N 0.000000 7 N 5.102241 0.000000 8 N 6.962404 2.256502 0.000000 9 N 7.600458 10.645718 12.752791 0.000000 10 C 3.180957 2.946543 4.380330 10.280598 0.000000 11 C 2.481331 4.441188 5.821676 10.017987 1.556832 12 C 3.540590 2.417661 3.596303 10.323278 1.549594 13 C 4.625190 3.312600 4.120130 11.713264 1.531712 14 C 3.005894 5.362753 6.863180 10.067509 2.545410 15 C 1.296058 4.891706 6.454524 8.858748 2.527377 16 C 5.493763 4.140318 4.272344 12.835254 2.571047 17 C 5.436958 3.610972 4.434612 12.073206 2.543502 18 C 1.375158 5.966422 7.766618 6.859905 4.372918 19 C 6.825799 5.033745 4.722792 14.126717 3.861158 20 C 6.779371 4.596361 4.870401 13.425552 3.838605 21 C 6.037741 2.199207 1.322319 12.288488 3.504495 22 C 2.313810 6.415875 7.923597 7.771488 4.749074 23 C 7.357189 5.201341 4.986103 14.372410 4.327629 24 C 2.446966 6.678411 8.638370 5.392420 5.468736 25 C 6.415061 1.323830 1.353053 11.766574 4.038156 26 C 3.732531 7.885355 9.764863 4.832320 6.769552 27 C 2.823298 6.441313 8.571839 4.834790 5.501997 28 C 4.867137 8.735529 10.697486 3.509378 7.859323 29 C 4.207353 7.452533 9.616678 3.511854 6.793296 30 C 5.060503 8.545283 10.632857 2.592412 7.873154 31 C 6.455622 9.673756 11.778248 1.163095 9.187884 32 H 3.327577 4.928613 5.928365 10.927304 2.141985 33 H 2.959975 2.712982 4.211601 9.343085 2.162661 34 H 3.980183 3.297977 3.919007 10.976816 2.202735 35 H 2.758118 5.284292 7.046027 9.258787 2.814122 36 H 4.037986 5.455405 6.747177 11.013837 2.760630 37 H 3.259195 6.373848 7.828245 10.150136 3.496690 38 H 3.739733 1.953633 4.042724 9.569626 1.929141 39 H 5.192914 3.525427 4.780519 11.346988 2.703412 40 H 7.570204 5.852696 5.241096 14.983368 4.725387 41 H 7.517177 5.193808 5.485483 13.818746 4.710446 42 H 6.369781 3.226828 2.152147 12.899189 3.902477 43 H 3.357138 7.250616 8.661662 7.742301 5.762668 44 H 7.132247 2.102471 2.148144 11.956871 4.873165 45 H 4.091622 8.320715 10.051245 5.636787 7.076577 46 H 2.444204 5.663582 7.849814 5.658016 4.701771 47 H 5.835123 9.702621 11.605969 3.487271 8.848401 48 H 4.841722 7.568944 9.783944 3.491764 7.113575 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482001 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371765 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396941 5.990149 5.387963 22 C 3.912727 4.484231 6.145718 4.781234 2.437344 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483938 6.970592 5.317217 3.576232 25 C 5.569167 3.463338 4.003407 6.467173 6.132840 26 C 6.151599 6.644091 8.278204 6.580344 4.721846 27 C 5.190712 5.701142 6.951214 5.363725 4.109382 28 C 7.339793 7.762504 9.368958 7.652160 5.968762 29 C 6.551826 6.969475 8.214742 6.629825 5.495023 30 C 7.515408 7.907682 9.344762 7.677376 6.295498 31 C 8.888672 9.227588 10.637523 8.981043 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741755 1.088957 2.866750 4.219558 3.051482 35 H 2.160799 4.173319 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897901 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610795 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863731 3.701959 6.235199 5.548602 43 H 4.950111 5.345788 7.143919 5.831277 3.498589 44 H 6.420019 4.446005 4.796294 7.181277 6.979340 45 H 6.339331 6.843923 8.563877 6.879204 4.850098 46 H 4.531411 5.076788 6.085977 4.612420 3.697334 47 H 8.283443 8.680556 10.363706 8.624426 6.868944 48 H 7.015921 7.390508 8.451714 6.966330 6.128706 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417146 4.103813 6.807888 4.130213 4.723701 22 C 6.633714 7.237396 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387978 24 C 7.865156 7.703645 1.467805 9.218402 9.079862 25 C 4.582542 4.099700 7.261283 5.181079 4.747030 26 C 9.092607 9.071442 2.508776 10.460332 10.444092 27 C 8.030585 7.448689 2.476563 9.331246 8.825805 28 C 10.275565 10.049380 3.777756 11.633850 11.432993 29 C 9.344923 8.606022 3.756578 10.625772 9.969507 30 C 10.392743 9.845531 4.267535 11.713214 11.222279 31 C 11.731304 11.053830 5.696823 13.035217 12.418191 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576212 5.447885 5.721538 34 H 2.914148 4.171972 4.665155 4.198052 5.169109 35 H 4.575886 3.812388 4.067587 5.600031 4.977796 36 H 3.399733 2.967746 5.339086 4.184389 3.826428 37 H 4.577054 4.602294 4.331059 5.543172 5.560888 38 H 3.984042 2.882582 4.847207 5.034265 4.194024 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845286 2.167312 8.855233 3.403045 1.084565 42 H 3.320361 4.597801 7.070784 3.958580 5.097452 43 H 7.550588 8.273169 2.218366 8.902948 9.538852 44 H 5.463952 4.625817 7.983086 5.940673 5.159622 45 H 9.235525 9.481425 2.741139 10.607374 10.829535 46 H 7.247077 6.471923 2.660820 8.502534 7.838274 47 H 11.219621 11.088383 4.657047 12.587211 12.470981 48 H 9.670081 8.673514 4.626602 10.893234 10.000719 21 22 23 24 25 21 C 0.000000 22 C 6.829435 0.000000 23 C 4.713159 8.822863 0.000000 24 C 7.815457 2.537918 9.737219 0.000000 25 C 2.086972 7.640472 5.231010 7.968321 0.000000 26 C 8.917561 3.035368 11.051383 1.402877 9.143508 27 C 7.919608 3.766432 9.657657 1.403077 7.714450 28 C 9.954421 4.416508 12.138671 2.424502 9.966875 29 C 9.068059 4.950278 10.879323 2.424609 8.669179 30 C 10.025642 5.215752 12.064660 2.800011 9.754411 31 C 11.255640 6.621426 13.323849 4.229327 10.833235 32 H 4.794827 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763327 6.105228 4.577665 3.887587 34 H 2.649064 4.456846 5.153438 5.924504 4.131686 35 H 6.297632 4.863581 5.741086 4.854749 6.446498 36 H 5.964916 5.804037 4.338235 6.371787 6.410814 37 H 6.875216 4.702626 5.954684 5.379266 7.495092 38 H 3.676754 5.578003 5.087420 5.513401 3.139376 39 H 4.575437 7.201777 3.376996 7.304221 4.136879 40 H 4.611764 8.511837 2.163332 9.949845 5.906656 41 H 5.541809 9.383766 2.145451 9.744812 5.234352 42 H 1.080808 6.889377 4.799781 8.197956 3.146937 43 H 7.558634 1.081069 9.793959 2.946645 8.433481 44 H 3.131877 8.475292 5.779021 8.553483 1.081059 45 H 9.109992 2.745811 11.316196 2.163445 9.561178 46 H 7.254002 4.022261 8.733372 2.146481 6.938777 47 H 10.843009 5.084529 13.140600 3.409980 10.914744 48 H 9.361453 5.891432 11.013595 3.410165 8.730158 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127531 8.077195 7.505801 8.383892 33 H 5.690331 4.832166 6.773178 6.067586 6.938385 34 H 6.973454 6.357870 8.186586 7.667395 8.495841 35 H 6.174788 4.652560 7.111885 5.832427 6.968717 36 H 7.656757 6.333058 8.709095 7.565842 8.673111 37 H 6.516020 5.584950 7.613680 6.829659 7.754289 38 H 6.856332 5.120960 7.694564 6.191333 7.408903 39 H 8.699062 6.870083 9.567974 7.933638 9.231420 40 H 11.135136 10.169963 12.358016 11.492367 12.525594 41 H 11.131714 9.360054 12.045605 10.422531 11.726641 42 H 9.235083 8.464876 10.355038 9.672232 10.556912 43 H 2.934253 4.309058 4.265955 5.311093 5.296437 44 H 9.730977 8.148872 10.445552 8.983869 10.106326 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250131 3.316146 0.000000 34 H 9.856609 2.587002 1.779317 0.000000 35 H 8.208820 3.061827 4.260695 4.715315 0.000000 36 H 9.947954 2.505960 4.735146 4.531408 1.776324 37 H 9.061613 2.488039 4.899694 4.856966 1.774671 38 H 8.570435 4.032745 2.550151 3.470676 3.470064 39 H 10.370783 4.283730 4.506146 4.628508 3.475039 40 H 13.874470 4.519462 6.127197 4.670323 6.485316 41 H 12.857265 5.782256 6.574380 6.174248 5.530606 42 H 11.835415 4.719744 3.649636 2.548351 6.702731 43 H 6.631403 5.175815 4.582212 5.222797 5.926081 44 H 11.089775 6.855889 4.776305 5.183149 7.044042 45 H 4.584501 6.847594 5.920747 7.007391 6.632500 46 H 4.601719 5.549505 4.321241 5.839569 3.811167 47 H 2.670963 8.961074 7.676658 9.038033 8.127289 48 H 2.672963 8.032911 6.545545 8.189622 6.060299 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088297 4.639654 2.414610 0.000000 40 H 5.007026 6.211945 6.009324 4.953640 0.000000 41 H 4.482188 6.253614 4.750753 2.505188 4.301126 42 H 6.199942 7.012996 4.499762 5.237889 4.202578 43 H 6.851013 5.680481 6.555428 8.257256 9.353652 44 H 7.085197 8.241495 3.659494 4.497563 6.696783 45 H 7.965993 6.713479 7.401209 9.220220 11.194676 46 H 5.503710 4.984974 4.189091 5.838886 9.392122 47 H 9.694863 8.521729 8.734335 10.631883 13.275113 48 H 7.813032 7.251729 6.267086 7.895843 11.816496 41 42 43 44 45 41 H 0.000000 42 H 6.004474 0.000000 43 H 10.426353 7.552421 0.000000 44 H 5.442954 4.163520 9.270926 0.000000 45 H 11.588510 9.306022 2.292175 10.230941 0.000000 46 H 8.328688 7.862732 4.770690 7.345203 4.296478 47 H 13.103767 11.198945 4.726712 11.402288 2.462743 48 H 10.348068 10.056260 6.330298 8.923003 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993508643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450024614 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1470. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3174 636. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3121. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 809 242. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000277 -0.000000808 -0.000000564 2 9 0.000000196 -0.000000208 0.000000256 3 9 -0.000000239 0.000000901 0.000000798 4 8 -0.000000099 0.000000352 0.000000232 5 7 0.000000239 -0.000000029 0.000000888 6 7 -0.000000062 -0.000000158 -0.000000531 7 7 0.000000176 0.000000243 0.000000930 8 7 0.000000400 0.000000068 0.000001535 9 7 -0.000000140 -0.000000193 -0.000000961 10 6 -0.000000022 0.000000089 0.000000129 11 6 -0.000000138 0.000000061 -0.000000270 12 6 0.000000227 -0.000000205 0.000000439 13 6 -0.000000097 0.000000346 0.000000300 14 6 -0.000000267 0.000000272 -0.000000573 15 6 0.000000064 -0.000000316 -0.000000411 16 6 -0.000000007 0.000000150 0.000000374 17 6 -0.000000257 0.000000708 0.000000488 18 6 0.000000058 -0.000000545 -0.000000680 19 6 0.000000028 0.000000337 0.000000582 20 6 -0.000000302 0.000000907 0.000000614 21 6 0.000000323 -0.000000097 0.000001109 22 6 0.000000269 -0.000000794 -0.000000590 23 6 -0.000000269 0.000000711 0.000000571 24 6 0.000000079 -0.000000441 -0.000000675 25 6 0.000000192 0.000000318 0.000001353 26 6 0.000000142 -0.000000720 -0.000000867 27 6 -0.000000135 -0.000000116 -0.000000609 28 6 0.000000102 -0.000000629 -0.000000973 29 6 -0.000000090 -0.000000045 -0.000000645 30 6 -0.000000025 -0.000000295 -0.000000856 31 6 -0.000000209 -0.000000311 -0.000000887 32 1 0.000000019 -0.000000162 -0.000000303 33 1 0.000000292 -0.000000312 0.000000344 34 1 0.000000332 -0.000000402 0.000000360 35 1 -0.000000407 0.000000419 -0.000000514 36 1 -0.000000385 0.000000485 -0.000000425 37 1 -0.000000346 0.000000178 -0.000000837 38 1 -0.000000116 0.000000410 0.000000465 39 1 -0.000000356 0.000000857 0.000000413 40 1 0.000000038 0.000000189 0.000000544 41 1 -0.000000465 0.000001200 0.000000686 42 1 0.000000509 -0.000000316 0.000001051 43 1 0.000000371 -0.000001099 -0.000000743 44 1 0.000000188 0.000000511 0.000001559 45 1 0.000000247 -0.000000958 -0.000001012 46 1 -0.000000202 0.000000101 -0.000000424 47 1 0.000000150 -0.000000869 -0.000001124 48 1 -0.000000286 0.000000215 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001559 RMS 0.000000540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000028 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 113 DE= 3.77D-11 DEPred=-1.71D-11 R=-2.21D+00 Trust test=-2.21D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00147 0.00322 0.00366 0.00489 0.00543 Eigenvalues --- 0.00829 0.01011 0.01342 0.01410 0.01512 Eigenvalues --- 0.01814 0.01864 0.01898 0.02043 0.02060 Eigenvalues --- 0.02122 0.02129 0.02144 0.02163 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02242 0.02244 0.02254 0.02266 0.02356 Eigenvalues --- 0.02484 0.02503 0.02566 0.02824 0.03988 Eigenvalues --- 0.04730 0.04945 0.05086 0.05474 0.05642 Eigenvalues --- 0.05658 0.05702 0.05919 0.06374 0.06589 Eigenvalues --- 0.07514 0.07968 0.08166 0.09217 0.12432 Eigenvalues --- 0.14651 0.15055 0.15891 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16010 0.16013 Eigenvalues --- 0.16022 0.16086 0.16200 0.16554 0.16907 Eigenvalues --- 0.17446 0.19525 0.20399 0.21884 0.22297 Eigenvalues --- 0.22685 0.22885 0.23443 0.23888 0.24088 Eigenvalues --- 0.24578 0.24716 0.24809 0.24996 0.25051 Eigenvalues --- 0.25169 0.25477 0.25833 0.26298 0.27395 Eigenvalues --- 0.27904 0.28924 0.29596 0.31608 0.31955 Eigenvalues --- 0.32934 0.33195 0.34227 0.34441 0.34473 Eigenvalues --- 0.34525 0.34656 0.34784 0.34935 0.35320 Eigenvalues --- 0.35351 0.35388 0.35444 0.35482 0.35537 Eigenvalues --- 0.35574 0.35905 0.36015 0.36064 0.36264 Eigenvalues --- 0.37044 0.41099 0.41757 0.42421 0.42759 Eigenvalues --- 0.42911 0.44753 0.45321 0.45449 0.46083 Eigenvalues --- 0.46479 0.46812 0.47031 0.47451 0.47636 Eigenvalues --- 0.48342 0.49598 0.49717 0.49995 0.52282 Eigenvalues --- 0.52818 0.53877 0.55099 0.56281 0.60643 Eigenvalues --- 0.64591 0.65695 1.26574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.93481649D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54208 0.45792 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 -0.00000 0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 -0.00000 0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 -0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 -0.00000 0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 -0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 -0.00000 0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 -0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 -0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 -0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 0.00000 0.00000 -0.00000 0.00000 2.63583 R25 2.63762 -0.00000 -0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 -0.00000 0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 -0.00000 -0.00000 0.00000 -0.00000 2.62290 R37 2.04953 0.00000 -0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 -0.00000 0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 -0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 -0.00000 0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 -0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 -0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 -0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 -0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 -0.00000 0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 -0.00000 0.00000 1.95712 A7 1.78977 -0.00000 -0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 -0.00000 0.00000 1.78944 A9 1.87888 0.00000 -0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 -0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 -0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 -0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 -0.00000 -0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 -0.00000 0.00000 -0.00000 1.91059 A20 1.88478 0.00000 -0.00000 0.00000 -0.00000 1.88478 A21 1.91841 0.00000 0.00000 -0.00000 0.00000 1.91841 A22 1.90278 0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 -0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 -0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 0.00000 2.10447 A29 2.03434 -0.00000 -0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 -0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 -0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 -0.00000 0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 -0.00000 0.00000 1.89491 A36 1.98368 0.00000 -0.00000 0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 -0.00000 0.00000 2.04551 A41 2.15579 0.00000 -0.00000 0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 -0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 -0.00000 0.00000 -0.00000 2.00156 A46 2.07270 0.00000 -0.00000 0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 -0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 -0.00000 0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 -0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 -0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 -0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 -0.00000 0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 -0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 -0.00000 0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 0.00000 2.00544 A67 2.12206 -0.00000 -0.00000 0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 -0.00000 0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 -0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 -0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 0.00000 2.09081 A79 2.10281 -0.00000 -0.00000 0.00000 -0.00000 2.10281 A80 2.08956 0.00000 -0.00000 0.00000 -0.00000 2.08956 A81 2.09392 0.00000 -0.00000 0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 -0.00000 0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D3 -0.00480 -0.00000 -0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 -0.00000 0.00000 3.12487 D5 -2.84284 0.00000 -0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75877 -0.00000 -0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 -0.00000 0.00000 0.01504 D10 -1.01687 0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 -0.00000 0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 -0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 -0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 -0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 D23 -3.12614 0.00000 -0.00000 0.00000 -0.00000 -3.12614 D24 -0.00321 0.00000 -0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 -0.00000 0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 -0.00000 0.00000 0.01894 D27 -3.12899 -0.00000 -0.00000 0.00000 -0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 -0.00000 -0.00000 0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 -0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 -0.00000 -0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 -0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 0.00000 -0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 -0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 -0.00000 -0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 -0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 -0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 -0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 -0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 -0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 -0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 -0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 -0.00000 0.00000 -1.04855 D58 3.13723 0.00000 0.00000 -0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 -0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 -0.00000 -0.00000 -0.00000 1.88658 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 -0.00000 -0.00000 -0.00000 -2.23446 D66 0.92455 0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14731 -0.00000 -0.00000 -0.00000 -0.00000 -0.14732 D68 3.01169 0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 -0.00000 0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 -0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 -0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 -0.00000 0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 -0.00000 0.00000 -0.00000 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D89 -2.95820 -0.00000 -0.00003 0.00000 -0.00003 -2.95823 D90 0.18625 -0.00000 -0.00003 -0.00000 -0.00003 0.18622 D91 0.20056 -0.00000 -0.00003 0.00000 -0.00003 0.20053 D92 -2.93818 -0.00000 -0.00003 0.00000 -0.00003 -2.93821 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 -0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00000 0.00000 -0.00000 0.02616 D103 0.00902 0.00000 -0.00000 0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 -0.00000 0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 -0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 -0.00000 0.00000 3.12314 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 -0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.083103D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666345 2.622483 2 9 0 -3.555398 -0.966409 1.769295 3 9 0 -6.962338 -0.892108 -1.447332 4 8 0 -0.771059 0.250106 -1.225936 5 7 0 -2.107288 1.983595 0.748226 6 7 0 1.548476 -1.080828 0.259655 7 7 0 -1.831401 2.689222 -0.369666 8 7 0 -3.692636 3.487776 0.625280 9 7 0 8.589019 0.983225 -1.724634 10 6 0 -1.492579 -0.226753 -0.115883 11 6 0 -0.878226 -1.597556 0.293011 12 6 0 -1.353532 0.788752 1.046294 13 6 0 -2.971504 -0.419543 -0.464817 14 6 0 -0.803506 -2.546901 -0.904049 15 6 0 0.481441 -1.427269 0.908638 16 6 0 -3.932299 -0.775421 0.481625 17 6 0 -3.422678 -0.232978 -1.772410 18 6 0 2.645159 -0.978010 1.082926 19 6 0 -5.275447 -0.939932 0.183826 20 6 0 -4.760321 -0.388429 -2.123521 21 6 0 -3.225106 2.461881 1.316279 22 6 0 2.398284 -1.257584 2.404487 23 6 0 -5.667545 -0.739280 -1.133405 24 6 0 3.930254 -0.573914 0.500098 25 6 0 -2.810315 3.580032 -0.396361 26 6 0 5.129165 -0.655852 1.223952 27 6 0 3.962951 -0.088743 -0.816019 28 6 0 6.328588 -0.255216 0.657057 29 6 0 5.157637 0.313117 -1.393427 30 6 0 6.348406 0.233658 -0.657672 31 6 0 7.583535 0.646732 -1.246548 32 1 0 -1.543337 -2.020638 1.053520 33 1 0 -0.298604 1.051321 1.156144 34 1 0 -1.723739 0.385129 1.987497 35 1 0 -0.125568 -2.143519 -1.657497 36 1 0 -1.792201 -2.676839 -1.352162 37 1 0 -0.433342 -3.525588 -0.587629 38 1 0 -0.968634 1.203505 -1.299701 39 1 0 -2.689896 0.035171 -2.525502 40 1 0 -5.988764 -1.212167 0.953028 41 1 0 -5.102124 -0.241723 -3.142309 42 1 0 -3.647405 2.040622 2.217584 43 1 0 3.080204 -1.234545 3.243036 44 1 0 -2.879193 4.322344 -1.179251 45 1 0 5.130929 -1.048388 2.236114 46 1 0 3.033765 -0.031051 -1.373130 47 1 0 7.253811 -0.322624 1.220368 48 1 0 5.177848 0.690787 -2.410790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559712 4.266599 6.299652 0.000000 5 N 4.998818 3.441240 6.054887 2.947509 0.000000 6 N 2.562494 5.323687 8.682360 3.059184 4.795207 7 N 5.880287 4.572850 6.349315 2.794067 1.350446 8 N 7.090415 4.600801 5.845516 4.737629 2.188837 9 N 9.348664 12.786535 15.666476 9.401979 11.023917 10 C 3.819914 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595658 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952127 4.149413 6.400368 2.815655 4.995524 15 C 1.750866 4.153214 7.826036 2.989774 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238441 9.935471 4.302285 5.609714 19 C 6.538955 2.339440 2.347033 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138551 4.572966 21 C 5.876635 3.473829 5.731814 4.168592 1.341998 22 C 1.713969 5.994546 10.128738 5.049538 5.792117 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602625 11.069883 5.075485 6.561581 25 C 7.021414 5.090711 6.192243 3.991888 2.086369 26 C 4.708572 8.707208 12.385315 6.452546 7.717464 27 C 4.964609 7.998732 10.972962 4.763790 6.602216 28 C 6.082430 9.971763 13.471556 7.362472 8.728379 29 C 6.284087 9.357189 12.179871 5.931396 7.756050 30 C 6.762601 10.267213 13.381585 7.142127 8.748577 31 C 8.187967 11.652183 14.628424 8.364029 9.983906 32 H 2.799622 2.381622 6.073995 3.308868 4.055259 33 H 3.260592 3.879935 7.413525 2.557238 2.075300 34 H 3.274412 2.286754 6.393146 3.354398 2.058640 35 H 4.394227 4.989211 6.953533 2.516415 5.171827 36 H 4.824113 3.972144 5.470342 3.102526 5.121577 37 H 3.893254 4.674582 7.092397 3.844132 5.910813 38 H 5.154295 4.562742 6.351211 0.976446 2.469631 39 H 6.420029 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390487 42 H 5.764206 3.041655 5.746416 4.830854 2.129372 43 H 2.451573 6.802575 11.089160 6.083430 6.594738 44 H 7.967112 6.092790 6.628307 4.585797 3.127419 45 H 4.443003 8.699248 12.642757 6.964578 7.987398 46 H 4.885012 7.359810 10.033394 3.818036 5.915182 47 H 6.789381 10.842268 14.475491 8.408981 9.652551 48 H 7.107215 9.822881 12.280795 6.081740 8.045119 6 7 8 9 10 6 N 0.000000 7 N 5.102244 0.000000 8 N 6.962405 2.256502 0.000000 9 N 7.600457 10.645727 12.752800 0.000000 10 C 3.180958 2.946543 4.380332 10.280600 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540591 2.417661 3.596303 10.323283 1.549594 13 C 4.625190 3.312598 4.120132 11.713265 1.531712 14 C 3.005894 5.362753 6.863181 10.067506 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493764 4.140316 4.272345 12.835256 2.571047 17 C 5.436958 3.610970 4.434615 12.073205 2.543502 18 C 1.375158 5.966423 7.766617 6.859905 4.372918 19 C 6.825799 5.033742 4.722793 14.126718 3.861158 20 C 6.779371 4.596359 4.870403 13.425551 3.838605 21 C 6.037742 2.199207 1.322319 12.288496 3.504496 22 C 2.313810 6.415874 7.923593 7.771490 4.749073 23 C 7.357189 5.201338 4.986105 14.372410 4.327629 24 C 2.446966 6.678414 8.638371 5.392420 5.468736 25 C 6.415063 1.323830 1.353053 11.766585 4.038156 26 C 3.732533 7.885342 9.764847 4.832320 6.769548 27 C 2.823295 6.441338 8.571864 4.834790 5.502004 28 C 4.867138 8.735519 10.697474 3.509378 7.859320 29 C 4.207351 7.452558 9.616703 3.511854 6.793302 30 C 5.060503 8.545291 10.632864 2.592412 7.873155 31 C 6.455622 9.673764 11.778256 1.163095 9.187885 32 H 3.327577 4.928612 5.928364 10.927303 2.141985 33 H 2.959976 2.712984 4.211601 9.343091 2.162661 34 H 3.980183 3.297977 3.919007 10.976821 2.202735 35 H 2.758117 5.284294 7.046030 9.258783 2.814123 36 H 4.037986 5.455405 6.747178 11.013833 2.760630 37 H 3.259194 6.373848 7.828246 10.150131 3.496690 38 H 3.739735 1.953634 4.042726 9.569630 1.929140 39 H 5.192914 3.525426 4.780522 11.346987 2.703412 40 H 7.570205 5.852693 5.241096 14.983369 4.725388 41 H 7.517177 5.193806 5.485486 13.818744 4.710446 42 H 6.369782 3.226828 2.152147 12.899195 3.902478 43 H 3.357138 7.250615 8.661658 7.742305 5.762666 44 H 7.132249 2.102471 2.148145 11.956882 4.873165 45 H 4.091627 8.320689 10.051213 5.636786 7.076570 46 H 2.444198 5.663627 7.849858 5.658016 4.701783 47 H 5.835125 9.702603 11.605946 3.487270 8.848395 48 H 4.841718 7.568982 9.783984 3.491764 7.113584 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371765 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396943 5.990150 5.387963 22 C 3.912727 4.484229 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483939 6.970593 5.317217 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132841 26 C 6.151602 6.644080 8.278201 6.580352 4.721848 27 C 5.190709 5.701158 6.951219 5.363712 4.109381 28 C 7.339794 7.762497 9.368955 7.652166 5.968764 29 C 6.551823 6.969490 8.214746 6.629813 5.495021 30 C 7.515408 7.907686 9.344763 7.677373 6.295498 31 C 8.888671 9.227593 10.637523 8.981039 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051481 35 H 2.160799 4.173320 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701962 6.235200 5.548601 43 H 4.950110 5.345786 7.143918 5.831277 3.498589 44 H 6.420019 4.446006 4.796293 7.181278 6.979341 45 H 6.339336 6.843902 8.563872 6.879222 4.850102 46 H 4.531406 5.076817 6.085985 4.612395 3.697331 47 H 8.283446 8.680542 10.363702 8.624437 6.868946 48 H 7.015916 7.390531 8.451720 6.966311 6.128703 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417147 4.103815 6.807887 4.130215 4.723704 22 C 6.633713 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865156 7.703645 1.467805 9.218402 9.079861 25 C 4.582540 4.099700 7.261283 5.181077 4.747029 26 C 9.092605 9.071440 2.508776 10.460330 10.444090 27 C 8.030590 7.448691 2.476563 9.331249 8.825806 28 C 10.275563 10.049378 3.777757 11.633848 11.432991 29 C 9.344927 8.606024 3.756578 10.625776 9.969508 30 C 10.392744 9.845531 4.267535 11.713215 11.222278 31 C 11.731306 11.053830 5.696823 13.035218 12.418190 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576212 5.447885 5.721538 34 H 2.914149 4.171972 4.665155 4.198053 5.169110 35 H 4.575886 3.812388 4.067587 5.600031 4.977796 36 H 3.399733 2.967746 5.339086 4.184389 3.826428 37 H 4.577053 4.602294 4.331060 5.543171 5.560888 38 H 3.984041 2.882580 4.847208 5.034264 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320364 4.597805 7.070782 3.958584 5.097457 43 H 7.550588 8.273168 2.218366 8.902947 9.538851 44 H 5.463950 4.625816 7.983087 5.940670 5.159620 45 H 9.235521 9.481422 2.741140 10.607371 10.829534 46 H 7.247086 6.471928 2.660819 8.502540 7.838277 47 H 11.219617 11.088380 4.657047 12.587208 12.470978 48 H 9.670088 8.673518 4.626602 10.893239 10.000721 21 22 23 24 25 21 C 0.000000 22 C 6.829431 0.000000 23 C 4.713161 8.822863 0.000000 24 C 7.815458 2.537919 9.737219 0.000000 25 C 2.086972 7.640470 5.231008 7.968323 0.000000 26 C 8.917546 3.035367 11.051381 1.402877 9.143493 27 C 7.919630 3.766434 9.657659 1.403077 7.714477 28 C 9.954410 4.416508 12.138669 2.424502 9.966863 29 C 9.068080 4.950281 10.879325 2.424609 8.669206 30 C 10.025648 5.215753 12.064660 2.800011 9.754418 31 C 11.255647 6.621428 13.323849 4.229328 10.833244 32 H 4.794827 4.236005 4.840827 5.688540 5.922405 33 H 3.252651 3.763324 6.105228 4.577667 3.887588 34 H 2.649063 4.456844 5.153439 5.924505 4.131686 35 H 6.297634 4.863581 5.741086 4.854748 6.446500 36 H 5.964917 5.804038 4.338235 6.371786 6.410814 37 H 6.875216 4.702628 5.954684 5.379266 7.495093 38 H 3.676755 5.578002 5.087419 5.513402 3.139377 39 H 4.575440 7.201776 3.376996 7.304220 4.136880 40 H 4.611765 8.511837 2.163332 9.949846 5.906653 41 H 5.541812 9.383765 2.145451 9.744812 5.234351 42 H 1.080808 6.889373 4.799785 8.197956 3.146937 43 H 7.558630 1.081069 9.793959 2.946646 8.433479 44 H 3.131877 8.475290 5.779018 8.553487 1.081059 45 H 9.109963 2.745808 11.316194 2.163446 9.561148 46 H 7.254041 4.022264 8.733376 2.146481 6.938823 47 H 10.842987 5.084528 13.140597 3.409980 10.914722 48 H 9.361488 5.891435 11.013598 3.410165 8.730200 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812780 6.127528 8.077197 7.505798 8.383891 33 H 5.690318 4.832187 6.773168 6.067605 6.938390 34 H 6.973444 6.357884 8.186579 7.667409 8.495845 35 H 6.174797 4.652546 7.111891 5.832414 6.968713 36 H 7.656765 6.333046 8.709101 7.565830 8.673108 37 H 6.516034 5.584932 7.613691 6.829642 7.754286 38 H 6.856324 5.120975 7.694558 6.191347 7.408906 39 H 8.699059 6.870085 9.567971 7.933639 9.231419 40 H 11.135135 10.169968 12.358015 11.492371 12.525595 41 H 11.131712 9.360055 12.045603 10.422531 11.726639 42 H 9.235067 8.464896 10.355026 9.672251 10.556916 43 H 2.934250 4.309063 4.265955 5.311099 5.296441 44 H 9.730962 8.148899 10.445541 8.983898 10.106334 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250136 3.316146 0.000000 34 H 9.856614 2.587001 1.779317 0.000000 35 H 8.208816 3.061827 4.260695 4.715315 0.000000 36 H 9.947950 2.505960 4.735146 4.531408 1.776323 37 H 9.061609 2.488038 4.899694 4.856965 1.774671 38 H 8.570439 4.032744 2.550152 3.470676 3.470065 39 H 10.370782 4.283730 4.506146 4.628508 3.475040 40 H 13.874471 4.519463 6.127198 4.670323 6.485316 41 H 12.857264 5.782256 6.574380 6.174249 5.530607 42 H 11.835420 4.719743 3.649635 2.548351 6.702733 43 H 6.631407 5.175814 4.582210 5.222795 5.926081 44 H 11.089785 6.855888 4.776306 5.183149 7.044044 45 H 4.584501 6.847600 5.920722 7.007371 6.632517 46 H 4.601719 5.549500 4.321278 5.839595 3.811138 47 H 2.670963 8.961077 7.676642 9.038019 8.127300 48 H 2.672963 8.032906 6.545573 8.189643 6.060277 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088297 4.639654 2.414609 0.000000 40 H 5.007026 6.211944 6.009323 4.953640 0.000000 41 H 4.482188 6.253614 4.750751 2.505188 4.301126 42 H 6.199944 7.012996 4.499764 5.237893 4.202582 43 H 6.851013 5.680482 6.555428 8.257255 9.353652 44 H 7.085197 8.241495 3.659495 4.497564 6.696780 45 H 7.966010 6.713506 7.401195 9.220217 11.194673 46 H 5.503688 4.984941 4.189119 5.838891 9.392129 47 H 9.694874 8.521746 8.734324 10.631880 13.275110 48 H 7.813013 7.251702 6.267107 7.895846 11.816502 41 42 43 44 45 41 H 0.000000 42 H 6.004479 0.000000 43 H 10.426352 7.552416 0.000000 44 H 5.442953 4.163520 9.270925 0.000000 45 H 11.588509 9.305992 2.292165 10.230911 0.000000 46 H 8.328690 7.862767 4.770696 7.345251 4.296478 47 H 13.103764 11.198923 4.726709 11.402266 2.462743 48 H 10.348068 10.056291 6.330305 8.923049 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992489894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449006000 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2632. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3483 797. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2632. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000254 -0.000000746 -0.000000516 2 9 0.000000195 -0.000000210 0.000000286 3 9 -0.000000256 0.000000896 0.000000784 4 8 -0.000000146 0.000000358 0.000000187 5 7 0.000000267 -0.000000065 0.000000873 6 7 -0.000000015 -0.000000201 -0.000000480 7 7 0.000000163 0.000000234 0.000000954 8 7 0.000000362 0.000000079 0.000001468 9 7 -0.000000187 -0.000000218 -0.000000953 10 6 -0.000000022 0.000000138 0.000000175 11 6 -0.000000060 -0.000000035 -0.000000294 12 6 0.000000219 -0.000000202 0.000000407 13 6 -0.000000069 0.000000338 0.000000343 14 6 -0.000000312 0.000000292 -0.000000539 15 6 0.000000041 -0.000000289 -0.000000438 16 6 0.000000009 0.000000157 0.000000379 17 6 -0.000000273 0.000000714 0.000000425 18 6 0.000000100 -0.000000486 -0.000000631 19 6 -0.000000047 0.000000339 0.000000512 20 6 -0.000000330 0.000000904 0.000000601 21 6 0.000000374 -0.000000086 0.000001113 22 6 0.000000272 -0.000000835 -0.000000678 23 6 -0.000000204 0.000000714 0.000000646 24 6 0.000000047 -0.000000443 -0.000000692 25 6 0.000000234 0.000000312 0.000001372 26 6 0.000000063 -0.000000742 -0.000000901 27 6 -0.000000148 -0.000000116 -0.000000524 28 6 0.000000070 -0.000000726 -0.000000830 29 6 -0.000000299 -0.000000026 -0.000000707 30 6 -0.000000132 -0.000000338 -0.000000809 31 6 0.000000117 -0.000000177 -0.000001016 32 1 0.000000004 -0.000000176 -0.000000287 33 1 0.000000267 -0.000000290 0.000000334 34 1 0.000000325 -0.000000408 0.000000370 35 1 -0.000000390 0.000000433 -0.000000530 36 1 -0.000000389 0.000000478 -0.000000432 37 1 -0.000000339 0.000000174 -0.000000851 38 1 -0.000000086 0.000000410 0.000000475 39 1 -0.000000345 0.000000855 0.000000409 40 1 0.000000062 0.000000191 0.000000560 41 1 -0.000000457 0.000001199 0.000000686 42 1 0.000000486 -0.000000322 0.000001078 43 1 0.000000381 -0.000001099 -0.000000762 44 1 0.000000166 0.000000514 0.000001569 45 1 0.000000267 -0.000001004 -0.000001017 46 1 -0.000000180 0.000000141 -0.000000429 47 1 0.000000208 -0.000000897 -0.000001116 48 1 -0.000000269 0.000000265 -0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001569 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000030 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 114 DE= -4.59D-11 DEPred=-1.08D-11 R= 4.24D+00 Trust test= 4.24D+00 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.57871938D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 -0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 -0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95711 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 -0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12486 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75877 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23445 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14731 D68 3.01168 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 0.00000 0.00000 0.00001 0.00001 -3.12475 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95823 0.00000 0.00000 0.00004 0.00004 -2.95818 D90 0.18622 0.00000 0.00000 0.00004 0.00004 0.18627 D91 0.20053 0.00000 0.00000 0.00005 0.00005 0.20058 D92 -2.93821 0.00000 0.00000 0.00005 0.00005 -2.93816 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02616 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12314 -0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01172 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-9.638913D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748109 -1.666341 2.622488 2 9 0 -3.555397 -0.966398 1.769301 3 9 0 -6.962339 -0.892114 -1.447324 4 8 0 -0.771059 0.250096 -1.225940 5 7 0 -2.107284 1.983598 0.748213 6 7 0 1.548475 -1.080829 0.259658 7 7 0 -1.831395 2.689219 -0.369682 8 7 0 -3.692632 3.487779 0.625256 9 7 0 8.589015 0.983241 -1.724626 10 6 0 -1.492579 -0.226756 -0.115884 11 6 0 -0.878227 -1.597558 0.293017 12 6 0 -1.353530 0.788756 1.046288 13 6 0 -2.971504 -0.419546 -0.464815 14 6 0 -0.803508 -2.546908 -0.904038 15 6 0 0.481440 -1.427268 0.908643 16 6 0 -3.932298 -0.775418 0.481630 17 6 0 -3.422679 -0.232989 -1.772409 18 6 0 2.645159 -0.978011 1.082928 19 6 0 -5.275447 -0.939928 0.183834 20 6 0 -4.760323 -0.388441 -2.123517 21 6 0 -3.225104 2.461886 1.316262 22 6 0 2.398286 -1.257583 2.404489 23 6 0 -5.667546 -0.739284 -1.133398 24 6 0 3.930253 -0.573914 0.500100 25 6 0 -2.810309 3.580029 -0.396384 26 6 0 5.129171 -0.655901 1.223936 27 6 0 3.962942 -0.088691 -0.815998 28 6 0 6.328594 -0.255261 0.657042 29 6 0 5.157627 0.313173 -1.393405 30 6 0 6.348404 0.233666 -0.657667 31 6 0 7.583532 0.646745 -1.246541 32 1 0 -1.543338 -2.020635 1.053528 33 1 0 -0.298601 1.051325 1.156135 34 1 0 -1.723736 0.385139 1.987493 35 1 0 -0.125570 -2.143530 -1.657489 36 1 0 -1.792204 -2.676847 -1.352150 37 1 0 -0.433345 -3.525594 -0.587614 38 1 0 -0.968632 1.203496 -1.299709 39 1 0 -2.689898 0.035155 -2.525503 40 1 0 -5.988763 -1.212158 0.953038 41 1 0 -5.102127 -0.241740 -3.142307 42 1 0 -3.647404 2.040632 2.217568 43 1 0 3.080207 -1.234539 3.243037 44 1 0 -2.879186 4.322337 -1.179277 45 1 0 5.130941 -1.048483 2.236081 46 1 0 3.033750 -0.030963 -1.373097 47 1 0 7.253823 -0.322708 1.220339 48 1 0 5.177831 0.690885 -2.410753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442748 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559715 4.266599 6.299651 0.000000 5 N 4.998823 3.441239 6.054888 2.947509 0.000000 6 N 2.562494 5.323685 8.682360 3.059184 4.795203 7 N 5.880291 4.572851 6.349318 2.794067 1.350446 8 N 7.090421 4.600800 5.845514 4.737626 2.188837 9 N 9.348663 12.786530 15.666476 9.401977 11.023904 10 C 3.819917 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121701 6.367328 2.394273 3.813458 12 C 3.595663 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952125 4.149415 6.400368 2.815654 4.995524 15 C 1.750866 4.153214 7.826035 2.989775 4.285002 16 C 5.223335 1.355221 3.593833 3.736430 3.318721 17 C 6.226161 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238440 9.935471 4.302286 5.609713 19 C 6.538955 2.339440 2.347033 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138550 4.572966 21 C 5.876641 3.473827 5.731811 4.168590 1.341998 22 C 1.713969 5.994546 10.128738 5.049541 5.792121 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602623 11.069882 5.075485 6.561577 25 C 7.021419 5.090711 6.192244 3.991886 2.086369 26 C 4.708572 8.707213 12.385316 6.452553 7.717484 27 C 4.964607 7.998722 10.972959 4.763779 6.602180 28 C 6.082429 9.971766 13.471557 7.362478 8.728393 29 C 6.284085 9.357178 12.179869 5.931386 7.756016 30 C 6.762599 10.267210 13.381585 7.142125 8.748567 31 C 8.187965 11.652179 14.628424 8.364027 9.983894 32 H 2.799622 2.381623 6.073994 3.308868 4.055260 33 H 3.260598 3.879935 7.413525 2.557238 2.075300 34 H 3.274416 2.286753 6.393146 3.354398 2.058640 35 H 4.394226 4.989212 6.953533 2.516414 5.171826 36 H 4.824111 3.972146 5.470342 3.102525 5.121577 37 H 3.893251 4.674585 7.092397 3.844132 5.910813 38 H 5.154298 4.562742 6.351212 0.976446 2.469630 39 H 6.420030 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599296 4.761566 5.390488 42 H 5.764213 3.041651 5.746410 4.830852 2.129372 43 H 2.451574 6.802576 11.089160 6.083432 6.594742 44 H 7.967117 6.092791 6.628310 4.585796 3.127420 45 H 4.443004 8.699258 12.642759 6.964589 7.987438 46 H 4.885009 7.359793 10.033389 3.818013 5.915120 47 H 6.789381 10.842275 14.475494 8.408990 9.652579 48 H 7.107212 9.822866 12.280791 6.081724 8.045065 6 7 8 9 10 6 N 0.000000 7 N 5.102240 0.000000 8 N 6.962402 2.256502 0.000000 9 N 7.600458 10.645712 12.752784 0.000000 10 C 3.180956 2.946544 4.380330 10.280597 0.000000 11 C 2.481331 4.441188 5.821675 10.017987 1.556832 12 C 3.540588 2.417661 3.596303 10.323274 1.549594 13 C 4.625189 3.312600 4.120129 11.713263 1.531712 14 C 3.005895 5.362753 6.863179 10.067513 2.545410 15 C 1.296058 4.891706 6.454524 8.858749 2.527377 16 C 5.493762 4.140318 4.272342 12.835253 2.571047 17 C 5.436957 3.610973 4.434612 12.073205 2.543502 18 C 1.375158 5.966422 7.766617 6.859905 4.372918 19 C 6.825798 5.033745 4.722790 14.126716 3.861158 20 C 6.779370 4.596362 4.870400 13.425552 3.838605 21 C 6.037740 2.199207 1.322319 12.288482 3.504494 22 C 2.313810 6.415877 7.923598 7.771487 4.749075 23 C 7.357188 5.201341 4.986102 14.372410 4.327629 24 C 2.446966 6.678409 8.638368 5.392420 5.468735 25 C 6.415059 1.323830 1.353053 11.766567 4.038156 26 C 3.732529 7.885362 9.764871 4.832321 6.769553 27 C 2.823300 6.441298 8.571824 4.834790 5.501993 28 C 4.867136 8.735534 10.697492 3.509378 7.859324 29 C 4.207355 7.452518 9.616662 3.511855 6.793292 30 C 5.060503 8.545279 10.632852 2.592413 7.873152 31 C 6.455623 9.673750 11.778242 1.163095 9.187882 32 H 3.327578 4.928613 5.928364 10.927304 2.141985 33 H 2.959973 2.712982 4.211601 9.343080 2.162661 34 H 3.980181 3.297977 3.919007 10.976811 2.202735 35 H 2.758118 5.284293 7.046027 9.258791 2.814122 36 H 4.037987 5.455405 6.747175 11.013841 2.760630 37 H 3.259196 6.373848 7.828244 10.150141 3.496690 38 H 3.739732 1.953633 4.042724 9.569623 1.929141 39 H 5.192913 3.525428 4.780519 11.346988 2.703412 40 H 7.570204 5.852695 5.241094 14.983367 4.725387 41 H 7.517177 5.193809 5.485482 13.818747 4.710446 42 H 6.369780 3.226828 2.152147 12.899183 3.902476 43 H 3.357138 7.250617 8.661663 7.742299 5.762668 44 H 7.132245 2.102471 2.148144 11.956864 4.873165 45 H 4.091620 8.320730 10.051262 5.636788 7.076580 46 H 2.444207 5.663556 7.849788 5.658017 4.701763 47 H 5.835122 9.702632 11.605982 3.487271 8.848403 48 H 4.841724 7.568921 9.783920 3.491764 7.113568 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482001 17 C 3.549968 3.642854 1.395767 3.601159 4.884311 18 C 3.663611 4.371764 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799369 2.524884 3.396940 5.990149 5.387963 22 C 3.912727 4.484232 6.145719 4.781234 2.437344 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483936 6.970592 5.317218 3.576232 25 C 5.569166 3.463338 4.003407 6.467173 6.132840 26 C 6.151598 6.644096 8.278205 6.580339 4.721845 27 C 5.190713 5.701131 6.951211 5.363733 4.109383 28 C 7.339792 7.762507 9.368959 7.652157 5.968762 29 C 6.551827 6.969465 8.214739 6.629832 5.495023 30 C 7.515409 7.907678 9.344761 7.677378 6.295498 31 C 8.888673 9.227584 10.637522 8.981046 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741755 1.088957 2.866751 4.219558 3.051481 35 H 2.160799 4.173319 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960712 2.863731 3.701958 6.235198 5.548601 43 H 4.950111 5.345788 7.143920 5.831277 3.498589 44 H 6.420019 4.446006 4.796294 7.181277 6.979340 45 H 6.339328 6.843933 8.563879 6.879194 4.850096 46 H 4.531414 5.076769 6.085972 4.612434 3.697336 47 H 8.283441 8.680563 10.363708 8.624421 6.868943 48 H 7.015923 7.390493 8.451710 6.966341 6.128707 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417144 4.103812 6.807887 4.130212 4.723700 22 C 6.633714 7.237396 1.373183 7.994898 8.514924 23 C 2.370803 2.388325 8.606402 1.388920 1.387978 24 C 7.865155 7.703645 1.467805 9.218401 9.079861 25 C 4.582541 4.099701 7.261283 5.181078 4.747030 26 C 9.092608 9.071443 2.508775 10.460333 10.444092 27 C 8.030582 7.448687 2.476562 9.331243 8.825803 28 C 10.275566 10.049381 3.777756 11.633851 11.432993 29 C 9.344920 8.606020 3.756577 10.625770 9.969506 30 C 10.392742 9.845531 4.267535 11.713213 11.222279 31 C 11.731303 11.053830 5.696823 13.035216 12.418190 32 H 2.754045 3.835821 4.316414 3.981575 4.806940 33 H 4.122584 4.470536 3.576212 5.447885 5.721539 34 H 2.914149 4.171972 4.665154 4.198053 5.169110 35 H 4.575887 3.812388 4.067587 5.600032 4.977796 36 H 3.399734 2.967745 5.339086 4.184390 3.826427 37 H 4.577055 4.602294 4.331059 5.543172 5.560887 38 H 3.984041 2.882582 4.847207 5.034265 4.194024 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320358 4.597800 7.070783 3.958578 5.097451 43 H 7.550589 8.273169 2.218365 8.902948 9.538852 44 H 5.463951 4.625817 7.983086 5.940672 5.159622 45 H 9.235527 9.481426 2.741138 10.607376 10.829536 46 H 7.247072 6.471919 2.660820 8.502529 7.838271 47 H 11.219623 11.088385 4.657047 12.587213 12.470982 48 H 9.670076 8.673511 4.626602 10.893230 10.000717 21 22 23 24 25 21 C 0.000000 22 C 6.829436 0.000000 23 C 4.713157 8.822863 0.000000 24 C 7.815455 2.537918 9.737218 0.000000 25 C 2.086972 7.640473 5.231010 7.968319 0.000000 26 C 8.917569 3.035369 11.051383 1.402877 9.143516 27 C 7.919594 3.766430 9.657655 1.403077 7.714435 28 C 9.954426 4.416508 12.138671 2.424502 9.966880 29 C 9.068044 4.950276 10.879321 2.424609 8.669163 30 C 10.025637 5.215751 12.064659 2.800011 9.754406 31 C 11.255635 6.621425 13.323849 4.229328 10.833229 32 H 4.794826 4.236005 4.840826 5.688540 5.922406 33 H 3.252651 3.763329 6.105228 4.577663 3.887587 34 H 2.649064 4.456847 5.153439 5.924501 4.131686 35 H 6.297631 4.863581 5.741086 4.854749 6.446498 36 H 5.964915 5.804037 4.338235 6.371787 6.410813 37 H 6.875215 4.702625 5.954684 5.379268 7.495092 38 H 3.676753 5.578004 5.087420 5.513400 3.139376 39 H 4.575437 7.201778 3.376996 7.304221 4.136880 40 H 4.611762 8.511837 2.163332 9.949844 5.906655 41 H 5.541809 9.383766 2.145451 9.744812 5.234352 42 H 1.080808 6.889378 4.799779 8.197954 3.146937 43 H 7.558635 1.081069 9.793959 2.946644 8.433482 44 H 3.131877 8.475294 5.779020 8.553482 1.081059 45 H 9.110008 2.745813 11.316197 2.163445 9.561194 46 H 7.253978 4.022259 8.733368 2.146481 6.938750 47 H 10.843019 5.084530 13.140601 3.409980 10.914756 48 H 9.361431 5.891430 11.013593 3.410165 8.730133 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428707 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812776 6.127532 8.077194 7.505802 8.383892 33 H 5.690337 4.832152 6.773181 6.067573 6.938380 34 H 6.973458 6.357860 8.186588 7.667385 8.495837 35 H 6.174784 4.652569 7.111881 5.832436 6.968719 36 H 7.656753 6.333065 8.709093 7.565849 8.673113 37 H 6.516013 5.584961 7.613676 6.829670 7.754293 38 H 6.856336 5.120951 7.694567 6.191325 7.408900 39 H 8.699062 6.870081 9.567974 7.933636 9.231420 40 H 11.135137 10.169961 12.358016 11.492365 12.525593 41 H 11.131714 9.360053 12.045606 10.422530 11.726641 42 H 9.235089 8.464863 10.355043 9.672219 10.556907 43 H 2.934254 4.309055 4.265955 5.311090 5.296435 44 H 9.730985 8.148856 10.445559 8.983852 10.106321 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782893 0.000000 33 H 8.250126 3.316147 0.000000 34 H 9.856605 2.587002 1.779317 0.000000 35 H 8.208823 3.061827 4.260694 4.715315 0.000000 36 H 9.947957 2.505960 4.735146 4.531408 1.776324 37 H 9.061618 2.488038 4.899694 4.856966 1.774671 38 H 8.570433 4.032745 2.550151 3.470676 3.470064 39 H 10.370783 4.283729 4.506146 4.628508 3.475039 40 H 13.874469 4.519462 6.127197 4.670323 6.485317 41 H 12.857266 5.782255 6.574380 6.174249 5.530606 42 H 11.835409 4.719743 3.649637 2.548351 6.702730 43 H 6.631402 5.175815 4.582213 5.222797 5.926080 44 H 11.089769 6.855888 4.776305 5.183149 7.044042 45 H 4.584502 6.847591 5.920761 7.007400 6.632490 46 H 4.601720 5.549507 4.321218 5.839553 3.811184 47 H 2.670963 8.961072 7.676666 9.038038 8.127283 48 H 2.672964 8.032913 6.545527 8.189608 6.060312 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088296 4.639653 2.414611 0.000000 40 H 5.007027 6.211946 6.009324 4.953640 0.000000 41 H 4.482187 6.253613 4.750753 2.505188 4.301126 42 H 6.199941 7.012995 4.499762 5.237888 4.202576 43 H 6.851013 5.680481 6.555429 8.257256 9.353653 44 H 7.085196 8.241494 3.659493 4.497564 6.696782 45 H 7.965984 6.713465 7.401217 9.220221 11.194678 46 H 5.503723 4.984995 4.189073 5.838883 9.392117 47 H 9.694858 8.521720 8.734341 10.631885 13.275115 48 H 7.813043 7.251746 6.267073 7.895841 11.816492 41 42 43 44 45 41 H 0.000000 42 H 6.004473 0.000000 43 H 10.426354 7.552423 0.000000 44 H 5.442955 4.163520 9.270928 0.000000 45 H 11.588510 9.306037 2.292180 10.230959 0.000000 46 H 8.328687 7.862710 4.770686 7.345175 4.296477 47 H 13.103768 11.198955 4.726713 11.402301 2.462744 48 H 10.348067 10.056239 6.330294 8.922976 4.961921 46 47 48 46 H 0.000000 47 H 4.961859 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4994547908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4451063755 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3654 1991. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3668 241. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000273 -0.000000795 -0.000000573 2 9 0.000000196 -0.000000208 0.000000245 3 9 -0.000000238 0.000000901 0.000000797 4 8 -0.000000103 0.000000372 0.000000220 5 7 0.000000265 -0.000000073 0.000000844 6 7 -0.000000026 -0.000000147 -0.000000515 7 7 0.000000176 0.000000255 0.000000968 8 7 0.000000418 0.000000104 0.000001481 9 7 -0.000000124 -0.000000179 -0.000000961 10 6 0.000000004 0.000000093 0.000000130 11 6 -0.000000138 0.000000065 -0.000000252 12 6 0.000000241 -0.000000188 0.000000452 13 6 -0.000000106 0.000000335 0.000000324 14 6 -0.000000275 0.000000260 -0.000000561 15 6 0.000000019 -0.000000328 -0.000000401 16 6 -0.000000006 0.000000147 0.000000377 17 6 -0.000000258 0.000000708 0.000000480 18 6 0.000000079 -0.000000526 -0.000000647 19 6 0.000000033 0.000000338 0.000000577 20 6 -0.000000308 0.000000906 0.000000609 21 6 0.000000342 -0.000000082 0.000001128 22 6 0.000000270 -0.000000805 -0.000000643 23 6 -0.000000276 0.000000711 0.000000579 24 6 0.000000034 -0.000000446 -0.000000701 25 6 0.000000152 0.000000304 0.000001370 26 6 0.000000175 -0.000000710 -0.000000897 27 6 -0.000000082 -0.000000098 -0.000000611 28 6 0.000000124 -0.000000606 -0.000001047 29 6 -0.000000058 -0.000000044 -0.000000610 30 6 -0.000000039 -0.000000300 -0.000000838 31 6 -0.000000305 -0.000000355 -0.000000852 32 1 0.000000018 -0.000000156 -0.000000308 33 1 0.000000268 -0.000000316 0.000000342 34 1 0.000000330 -0.000000399 0.000000356 35 1 -0.000000398 0.000000428 -0.000000526 36 1 -0.000000390 0.000000481 -0.000000434 37 1 -0.000000344 0.000000170 -0.000000839 38 1 -0.000000114 0.000000402 0.000000461 39 1 -0.000000353 0.000000859 0.000000409 40 1 0.000000037 0.000000189 0.000000541 41 1 -0.000000463 0.000001201 0.000000686 42 1 0.000000498 -0.000000334 0.000001075 43 1 0.000000375 -0.000001107 -0.000000735 44 1 0.000000192 0.000000503 0.000001564 45 1 0.000000244 -0.000000960 -0.000000987 46 1 -0.000000199 0.000000095 -0.000000425 47 1 0.000000125 -0.000000862 -0.000001131 48 1 -0.000000283 0.000000199 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001564 RMS 0.000000540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000033 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 115 DE= 1.27D-11 DEPred=-9.64D-12 R=-1.32D+00 Trust test=-1.32D+00 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.33012728D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 -0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95711 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12486 -0.00000 0.00000 0.00001 0.00001 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75877 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 -0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00000 -0.00000 1.88658 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23445 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92455 0.00000 0.00000 -0.00000 -0.00000 0.92455 D67 -0.14731 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01169 0.00000 0.00000 -0.00000 -0.00000 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12475 0.00000 0.00000 -0.00001 -0.00001 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95818 -0.00000 0.00000 -0.00006 -0.00006 -2.95824 D90 0.18627 -0.00000 0.00000 -0.00006 -0.00006 0.18621 D91 0.20058 -0.00000 0.00000 -0.00006 -0.00006 0.20051 D92 -2.93816 -0.00000 0.00000 -0.00006 -0.00006 -2.93822 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01172 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.569404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666351 2.622480 2 9 0 -3.555398 -0.966410 1.769294 3 9 0 -6.962338 -0.892104 -1.447333 4 8 0 -0.771058 0.250106 -1.225936 5 7 0 -2.107287 1.983594 0.748229 6 7 0 1.548476 -1.080828 0.259654 7 7 0 -1.831401 2.689221 -0.369663 8 7 0 -3.692634 3.487776 0.625286 9 7 0 8.589018 0.983226 -1.724634 10 6 0 -1.492579 -0.226754 -0.115884 11 6 0 -0.878226 -1.597557 0.293009 12 6 0 -1.353531 0.788750 1.046295 13 6 0 -2.971504 -0.419542 -0.464817 14 6 0 -0.803506 -2.546901 -0.904052 15 6 0 0.481440 -1.427271 0.908637 16 6 0 -3.932298 -0.775421 0.481625 17 6 0 -3.422678 -0.232976 -1.772410 18 6 0 2.645159 -0.978012 1.082925 19 6 0 -5.275447 -0.939930 0.183826 20 6 0 -4.760321 -0.388427 -2.123521 21 6 0 -3.225104 2.461880 1.316284 22 6 0 2.398283 -1.257588 2.404485 23 6 0 -5.667545 -0.739277 -1.133405 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810315 3.580032 -0.396356 26 6 0 5.129162 -0.655838 1.223957 27 6 0 3.962953 -0.088756 -0.816023 28 6 0 6.328586 -0.255201 0.657062 29 6 0 5.157639 0.313104 -1.393432 30 6 0 6.348406 0.233658 -0.657672 31 6 0 7.583535 0.646732 -1.246548 32 1 0 -1.543337 -2.020639 1.053517 33 1 0 -0.298603 1.051319 1.156144 34 1 0 -1.723737 0.385126 1.987497 35 1 0 -0.125568 -2.143519 -1.657500 36 1 0 -1.792201 -2.676837 -1.352166 37 1 0 -0.433344 -3.525589 -0.587633 38 1 0 -0.968634 1.203506 -1.299701 39 1 0 -2.689896 0.035173 -2.525502 40 1 0 -5.988764 -1.212165 0.953028 41 1 0 -5.102125 -0.241719 -3.142309 42 1 0 -3.647402 2.040620 2.217589 43 1 0 3.080203 -1.234552 3.243035 44 1 0 -2.879194 4.322345 -1.179245 45 1 0 5.130926 -1.048362 2.236124 46 1 0 3.033768 -0.031075 -1.373139 47 1 0 7.253807 -0.322598 1.220377 48 1 0 5.177851 0.690763 -2.410799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559713 4.266599 6.299652 0.000000 5 N 4.998819 3.441239 6.054887 2.947510 0.000000 6 N 2.562493 5.323686 8.682360 3.059184 4.795205 7 N 5.880288 4.572848 6.349313 2.794067 1.350446 8 N 7.090415 4.600800 5.845517 4.737630 2.188837 9 N 9.348665 12.786534 15.666475 9.401978 11.023916 10 C 3.819915 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595659 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149414 6.400368 2.815655 4.995524 15 C 1.750865 4.153214 7.826036 2.989774 4.285002 16 C 5.223334 1.355221 3.593832 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238441 9.935471 4.302285 5.609712 19 C 6.538955 2.339440 2.347033 4.867560 4.347733 20 C 7.382439 4.115813 2.357923 4.138551 4.572966 21 C 5.876635 3.473828 5.731815 4.168593 1.341998 22 C 1.713969 5.994545 10.128737 5.049538 5.792116 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602624 11.069882 5.075484 6.561579 25 C 7.021415 5.090709 6.192241 3.991888 2.086369 26 C 4.708572 8.707206 12.385314 6.452543 7.717455 27 C 4.964609 7.998734 10.972962 4.763792 6.602221 28 C 6.082430 9.971761 13.471555 7.362470 8.728371 29 C 6.284088 9.357189 12.179872 5.931397 7.756055 30 C 6.762601 10.267213 13.381585 7.142126 8.748575 31 C 8.187967 11.652182 14.628423 8.364028 9.983905 32 H 2.799622 2.381622 6.073995 3.308868 4.055259 33 H 3.260594 3.879935 7.413525 2.557238 2.075300 34 H 3.274412 2.286754 6.393146 3.354398 2.058640 35 H 4.394226 4.989212 6.953534 2.516416 5.171828 36 H 4.824112 3.972145 5.470342 3.102526 5.121577 37 H 3.893253 4.674582 7.092397 3.844133 5.910813 38 H 5.154297 4.562741 6.351209 0.976446 2.469632 39 H 6.420029 4.494167 4.502894 2.327446 3.853971 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599297 4.761566 5.390488 42 H 5.764206 3.041654 5.746418 4.830855 2.129372 43 H 2.451573 6.802574 11.089159 6.083431 6.594738 44 H 7.967114 6.092788 6.628305 4.585798 3.127419 45 H 4.443003 8.699245 12.642757 6.964574 7.987384 46 H 4.885012 7.359813 10.033395 3.818041 5.915195 47 H 6.789381 10.842265 14.475489 8.408977 9.652539 48 H 7.107215 9.822883 12.280795 6.081743 8.045128 6 7 8 9 10 6 N 0.000000 7 N 5.102243 0.000000 8 N 6.962404 2.256502 0.000000 9 N 7.600457 10.645727 12.752799 0.000000 10 C 3.180957 2.946543 4.380332 10.280599 0.000000 11 C 2.481331 4.441187 5.821676 10.017986 1.556831 12 C 3.540589 2.417661 3.596303 10.323282 1.549594 13 C 4.625190 3.312597 4.120132 11.713265 1.531712 14 C 3.005895 5.362753 6.863182 10.067506 2.545411 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493763 4.140315 4.272344 12.835255 2.571047 17 C 5.436958 3.610969 4.434616 12.073205 2.543502 18 C 1.375158 5.966423 7.766616 6.859905 4.372917 19 C 6.825799 5.033740 4.722792 14.126717 3.861158 20 C 6.779371 4.596358 4.870405 13.425550 3.838605 21 C 6.037741 2.199207 1.322319 12.288494 3.504497 22 C 2.313810 6.415874 7.923592 7.771491 4.749072 23 C 7.357189 5.201337 4.986105 14.372410 4.327629 24 C 2.446966 6.678414 8.638369 5.392421 5.468736 25 C 6.415062 1.323830 1.353053 11.766584 4.038156 26 C 3.732534 7.885334 9.764837 4.832320 6.769545 27 C 2.823294 6.441346 8.571871 4.834790 5.502005 28 C 4.867139 8.735512 10.697464 3.509378 7.859317 29 C 4.207350 7.452564 9.616709 3.511855 6.793303 30 C 5.060503 8.545290 10.632862 2.592412 7.873154 31 C 6.455621 9.673764 11.778255 1.163095 9.187884 32 H 3.327578 4.928611 5.928364 10.927303 2.141985 33 H 2.959974 2.712984 4.211601 9.343090 2.162661 34 H 3.980181 3.297977 3.919007 10.976819 2.202735 35 H 2.758118 5.284295 7.046032 9.258782 2.814123 36 H 4.037986 5.455404 6.747179 11.013833 2.760630 37 H 3.259196 6.373848 7.828246 10.150133 3.496690 38 H 3.739735 1.953634 4.042727 9.569630 1.929140 39 H 5.192914 3.525426 4.780525 11.346986 2.703412 40 H 7.570205 5.852691 5.241095 14.983369 4.725388 41 H 7.517177 5.193805 5.485488 13.818744 4.710446 42 H 6.369780 3.226828 2.152147 12.899193 3.902479 43 H 3.357138 7.250616 8.661658 7.742307 5.762666 44 H 7.132249 2.102471 2.148145 11.956883 4.873165 45 H 4.091629 8.320676 10.051197 5.636786 7.076566 46 H 2.444195 5.663643 7.849873 5.658017 4.701787 47 H 5.835126 9.702592 11.605932 3.487270 8.848392 48 H 4.841716 7.568995 9.783997 3.491765 7.113586 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850288 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853256 4.482002 17 C 3.549968 3.642855 1.395766 3.601160 4.884311 18 C 3.663611 4.371763 5.852717 4.278176 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396943 5.990151 5.387963 22 C 3.912727 4.484228 6.145717 4.781235 2.437343 23 C 5.070392 5.069189 2.796047 5.194129 6.515619 24 C 4.920591 5.483937 6.970592 5.317218 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132841 26 C 6.151603 6.644073 8.278200 6.580357 4.721849 27 C 5.190708 5.701162 6.951220 5.363708 4.109380 28 C 7.339795 7.762490 9.368954 7.652170 5.968764 29 C 6.551822 6.969493 8.214746 6.629809 5.495021 30 C 7.515408 7.907684 9.344762 7.677374 6.295498 31 C 8.888671 9.227592 10.637523 8.981039 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051480 35 H 2.160799 4.173320 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413268 2.709760 3.774832 3.728332 39 H 3.727192 3.887349 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610795 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701964 6.235201 5.548600 43 H 4.950110 5.345785 7.143918 5.831277 3.498589 44 H 6.420019 4.446006 4.796292 7.181278 6.979341 45 H 6.339339 6.843892 8.563870 6.879230 4.850104 46 H 4.531403 5.076826 6.085988 4.612386 3.697329 47 H 8.283447 8.680534 10.363699 8.624443 6.868947 48 H 7.015914 7.390537 8.451722 6.966304 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417147 4.103817 6.807885 4.130215 4.723706 22 C 6.633713 7.237394 1.373183 7.994897 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865156 7.703645 1.467805 9.218402 9.079861 25 C 4.582539 4.099700 7.261283 5.181076 4.747029 26 C 9.092603 9.071439 2.508776 10.460329 10.444089 27 C 8.030591 7.448692 2.476563 9.331250 8.825807 28 C 10.275561 10.049377 3.777757 11.633847 11.432990 29 C 9.344928 8.606025 3.756578 10.625776 9.969509 30 C 10.392744 9.845530 4.267536 11.713214 11.222278 31 C 11.731305 11.053829 5.696824 13.035217 12.418189 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576210 5.447885 5.721539 34 H 2.914149 4.171973 4.665152 4.198053 5.169110 35 H 4.575887 3.812390 4.067587 5.600033 4.977797 36 H 3.399733 2.967746 5.339086 4.184390 3.826428 37 H 4.577054 4.602294 4.331061 5.543171 5.560888 38 H 3.984040 2.882579 4.847208 5.034263 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320365 4.597808 7.070779 3.958586 5.097459 43 H 7.550587 8.273168 2.218366 8.902946 9.538851 44 H 5.463949 4.625816 7.983086 5.940668 5.159619 45 H 9.235518 9.481420 2.741141 10.607369 10.829533 46 H 7.247088 6.471930 2.660819 8.502542 7.838278 47 H 11.219615 11.088378 4.657048 12.587205 12.470977 48 H 9.670089 8.673519 4.626602 10.893240 10.000722 21 22 23 24 25 21 C 0.000000 22 C 6.829430 0.000000 23 C 4.713162 8.822863 0.000000 24 C 7.815456 2.537919 9.737219 0.000000 25 C 2.086972 7.640470 5.231007 7.968322 0.000000 26 C 8.917536 3.035367 11.051380 1.402877 9.143484 27 C 7.919636 3.766435 9.657660 1.403077 7.714485 28 C 9.954401 4.416508 12.138668 2.424502 9.966855 29 C 9.068085 4.950282 10.879325 2.424609 8.669213 30 C 10.025645 5.215754 12.064659 2.800011 9.754418 31 C 11.255645 6.621429 13.323849 4.229328 10.833244 32 H 4.794826 4.236005 4.840827 5.688540 5.922405 33 H 3.252650 3.763324 6.105228 4.577664 3.887588 34 H 2.649063 4.456842 5.153439 5.924502 4.131686 35 H 6.297635 4.863581 5.741087 4.854748 6.446502 36 H 5.964918 5.804038 4.338235 6.371787 6.410814 37 H 6.875216 4.702628 5.954684 5.379268 7.495093 38 H 3.676756 5.578003 5.087418 5.513402 3.139378 39 H 4.575442 7.201776 3.376996 7.304220 4.136881 40 H 4.611765 8.511836 2.163332 9.949846 5.906651 41 H 5.541814 9.383765 2.145451 9.744811 5.234351 42 H 1.080808 6.889370 4.799788 8.197953 3.146937 43 H 7.558629 1.081069 9.793958 2.946647 8.433480 44 H 3.131877 8.475290 5.779016 8.553486 1.081059 45 H 9.109947 2.745807 11.316193 2.163446 9.561134 46 H 7.254054 4.022266 8.733377 2.146481 6.938840 47 H 10.842974 5.084528 13.140595 3.409980 10.914710 48 H 9.361498 5.891437 11.013599 3.410166 8.730214 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812781 6.127527 8.077198 7.505797 8.383891 33 H 5.690309 4.832191 6.773161 6.067608 6.938388 34 H 6.973437 6.357887 8.186573 7.667411 8.495843 35 H 6.174802 4.652541 7.111894 5.832409 6.968713 36 H 7.656770 6.333041 8.709105 7.565826 8.673107 37 H 6.516042 5.584927 7.613697 6.829638 7.754287 38 H 6.856321 5.120980 7.694555 6.191351 7.408906 39 H 8.699058 6.870086 9.567970 7.933639 9.231419 40 H 11.135133 10.169968 12.358013 11.492372 12.525595 41 H 11.131712 9.360055 12.045603 10.422531 11.726639 42 H 9.235056 8.464901 10.355017 9.672255 10.556913 43 H 2.934249 4.309066 4.265955 5.311102 5.296443 44 H 9.730953 8.148908 10.445533 8.983906 10.106334 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250134 3.316146 0.000000 34 H 9.856612 2.587000 1.779317 0.000000 35 H 8.208815 3.061827 4.260695 4.715315 0.000000 36 H 9.947950 2.505961 4.735146 4.531408 1.776323 37 H 9.061610 2.488038 4.899693 4.856964 1.774671 38 H 8.570439 4.032744 2.550152 3.470677 3.470066 39 H 10.370782 4.283730 4.506146 4.628509 3.475041 40 H 13.874471 4.519463 6.127198 4.670324 6.485318 41 H 12.857263 5.782256 6.574380 6.174250 5.530608 42 H 11.835418 4.719743 3.649635 2.548350 6.702734 43 H 6.631409 5.175814 4.582210 5.222793 5.926080 44 H 11.089786 6.855887 4.776307 5.183149 7.044046 45 H 4.584501 6.847603 5.920709 7.007360 6.632526 46 H 4.601720 5.549497 4.321290 5.839602 3.811127 47 H 2.670963 8.961079 7.676631 9.038011 8.127306 48 H 2.672964 8.032905 6.545581 8.189648 6.060269 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812267 0.000000 39 H 3.088297 4.639654 2.414608 0.000000 40 H 5.007027 6.211945 6.009322 4.953640 0.000000 41 H 4.482188 6.253614 4.750750 2.505188 4.301125 42 H 6.199945 7.012996 4.499765 5.237895 4.202583 43 H 6.851013 5.680482 6.555429 8.257255 9.353652 44 H 7.085196 8.241496 3.659495 4.497564 6.696777 45 H 7.966018 6.713520 7.401189 9.220216 11.194671 46 H 5.503679 4.984929 4.189130 5.838893 9.392131 47 H 9.694879 8.521756 8.734319 10.631878 13.275108 48 H 7.813006 7.251694 6.267114 7.895847 11.816503 41 42 43 44 45 41 H 0.000000 42 H 6.004482 0.000000 43 H 10.426352 7.552414 0.000000 44 H 5.442952 4.163520 9.270926 0.000000 45 H 11.588509 9.305976 2.292160 10.230897 0.000000 46 H 8.328691 7.862778 4.770699 7.345269 4.296478 47 H 13.103763 11.198910 4.726708 11.402253 2.462742 48 H 10.348069 10.056300 6.330308 8.923064 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992609617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449125782 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1329. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1511 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1329. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3119 2880. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000263 -0.000000691 -0.000000535 2 9 0.000000188 -0.000000209 0.000000269 3 9 -0.000000293 0.000000889 0.000000766 4 8 -0.000000211 0.000000442 0.000000152 5 7 0.000000403 0.000000093 0.000000496 6 7 0.000000101 -0.000000203 -0.000000471 7 7 -0.000000070 0.000000113 0.000001301 8 7 0.000000074 0.000000362 0.000001388 9 7 -0.000000067 -0.000000194 -0.000001032 10 6 -0.000000032 0.000000213 0.000000247 11 6 0.000000005 -0.000000106 -0.000000308 12 6 0.000000167 -0.000000043 0.000000440 13 6 -0.000000074 0.000000297 0.000000339 14 6 -0.000000354 0.000000285 -0.000000513 15 6 -0.000000109 -0.000000328 -0.000000358 16 6 0.000000055 0.000000161 0.000000401 17 6 -0.000000253 0.000000720 0.000000413 18 6 0.000000247 -0.000000442 -0.000000476 19 6 -0.000000094 0.000000339 0.000000465 20 6 -0.000000358 0.000000902 0.000000583 21 6 0.000000659 -0.000000426 0.000001241 22 6 0.000000269 -0.000000845 -0.000000834 23 6 -0.000000133 0.000000720 0.000000700 24 6 -0.000000026 -0.000000434 -0.000000769 25 6 0.000000597 0.000000158 0.000001235 26 6 0.000000010 -0.000000742 -0.000000947 27 6 -0.000000078 -0.000000109 -0.000000451 28 6 0.000000084 -0.000000722 -0.000000899 29 6 -0.000000323 -0.000000035 -0.000000654 30 6 -0.000000034 -0.000000316 -0.000000894 31 6 -0.000000192 -0.000000243 -0.000000822 32 1 0.000000005 -0.000000184 -0.000000287 33 1 0.000000186 -0.000000311 0.000000326 34 1 0.000000334 -0.000000418 0.000000359 35 1 -0.000000371 0.000000449 -0.000000550 36 1 -0.000000387 0.000000475 -0.000000437 37 1 -0.000000335 0.000000172 -0.000000864 38 1 -0.000000042 0.000000350 0.000000474 39 1 -0.000000352 0.000000851 0.000000414 40 1 0.000000074 0.000000190 0.000000573 41 1 -0.000000452 0.000001200 0.000000687 42 1 0.000000399 -0.000000324 0.000001162 43 1 0.000000367 -0.000001101 -0.000000804 44 1 0.000000104 0.000000565 0.000001570 45 1 0.000000277 -0.000001024 -0.000001013 46 1 -0.000000144 0.000000154 -0.000000429 47 1 0.000000190 -0.000000908 -0.000001106 48 1 -0.000000276 0.000000259 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001570 RMS 0.000000548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000060 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 116 DE= 4.55D-12 DEPred=-1.57D-11 R=-2.90D-01 Trust test=-2.90D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-5.41723576D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86159 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95711 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12207 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00001 -0.00001 3.12486 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00001 0.00001 -0.75877 D7 1.35409 0.00000 0.00000 0.00001 0.00001 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12129 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83689 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21288 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 0.00001 0.00001 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23760 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23445 D66 0.92455 -0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00001 0.00001 -0.14731 D68 3.01169 -0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00001 0.00001 -3.12475 D87 3.12872 -0.00000 0.00000 -0.00001 -0.00001 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95824 0.00000 0.00000 0.00008 0.00008 -2.95816 D90 0.18621 0.00000 0.00000 0.00008 0.00008 0.18629 D91 0.20051 0.00000 0.00000 0.00008 0.00008 0.20060 D92 -2.93822 0.00000 0.00000 0.00008 0.00008 -2.93814 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00001 -0.00001 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01172 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00012 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000313 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.937170D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748109 -1.666340 2.622490 2 9 0 -3.555396 -0.966395 1.769303 3 9 0 -6.962340 -0.892118 -1.447321 4 8 0 -0.771060 0.250093 -1.225942 5 7 0 -2.107283 1.983600 0.748207 6 7 0 1.548475 -1.080828 0.259660 7 7 0 -1.831392 2.689218 -0.369690 8 7 0 -3.692629 3.487782 0.625244 9 7 0 8.589012 0.983249 -1.724623 10 6 0 -1.492579 -0.226757 -0.115883 11 6 0 -0.878227 -1.597558 0.293020 12 6 0 -1.353530 0.788758 1.046285 13 6 0 -2.971505 -0.419548 -0.464814 14 6 0 -0.803509 -2.546911 -0.904033 15 6 0 0.481440 -1.427267 0.908646 16 6 0 -3.932298 -0.775418 0.481632 17 6 0 -3.422680 -0.232993 -1.772408 18 6 0 2.645159 -0.978012 1.082929 19 6 0 -5.275447 -0.939930 0.183836 20 6 0 -4.760324 -0.388446 -2.123516 21 6 0 -3.225102 2.461891 1.316253 22 6 0 2.398287 -1.257584 2.404490 23 6 0 -5.667546 -0.739288 -1.133395 24 6 0 3.930253 -0.573914 0.500101 25 6 0 -2.810304 3.580029 -0.396395 26 6 0 5.129174 -0.655924 1.223928 27 6 0 3.962937 -0.088667 -0.815989 28 6 0 6.328597 -0.255282 0.657035 29 6 0 5.157622 0.313199 -1.393394 30 6 0 6.348402 0.233670 -0.657665 31 6 0 7.583530 0.646751 -1.246539 32 1 0 -1.543338 -2.020633 1.053533 33 1 0 -0.298601 1.051326 1.156133 34 1 0 -1.723737 0.385144 1.987492 35 1 0 -0.125572 -2.143534 -1.657485 36 1 0 -1.792205 -2.676851 -1.352144 37 1 0 -0.433345 -3.525596 -0.587607 38 1 0 -0.968631 1.203492 -1.299712 39 1 0 -2.689899 0.035150 -2.525503 40 1 0 -5.988763 -1.212158 0.953042 41 1 0 -5.102128 -0.241748 -3.142305 42 1 0 -3.647404 2.040640 2.217560 43 1 0 3.080209 -1.234538 3.243037 44 1 0 -2.879179 4.322336 -1.179290 45 1 0 5.130947 -1.048526 2.236065 46 1 0 3.033743 -0.030923 -1.373081 47 1 0 7.253829 -0.322747 1.220325 48 1 0 5.177823 0.690929 -2.410735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442748 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559717 4.266599 6.299651 0.000000 5 N 4.998827 3.441242 6.054889 2.947508 0.000000 6 N 2.562494 5.323684 8.682359 3.059183 4.795202 7 N 5.880293 4.572853 6.349322 2.794066 1.350446 8 N 7.090425 4.600804 5.845517 4.737625 2.188837 9 N 9.348662 12.786528 15.666476 9.401976 11.023897 10 C 3.819918 2.890711 5.668661 1.407198 2.451569 11 C 2.841853 3.121700 6.367328 2.394273 3.813458 12 C 3.595666 2.907152 6.364131 2.406750 1.443829 13 C 4.992140 2.373026 4.137077 2.422745 2.827263 14 C 3.952124 4.149414 6.400367 2.815654 4.995523 15 C 1.750866 4.153213 7.826035 2.989775 4.285002 16 C 5.223335 1.355221 3.593833 3.736430 3.318723 17 C 6.226162 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238440 9.935471 4.302287 5.609714 19 C 6.538956 2.339440 2.347034 4.867559 4.347736 20 C 7.382440 4.115813 2.357923 4.138550 4.572966 21 C 5.876645 3.473830 5.731812 4.168589 1.341998 22 C 1.713969 5.994547 10.128738 5.049542 5.792124 23 C 7.491778 3.597001 1.341043 4.996301 4.861073 24 C 3.977935 7.602622 11.069882 5.075485 6.561575 25 C 7.021421 5.090715 6.192249 3.991884 2.086369 26 C 4.708571 8.707215 12.385317 6.452556 7.717493 27 C 4.964605 7.998717 10.972957 4.763774 6.602164 28 C 6.082429 9.971767 13.471558 7.362481 8.728400 29 C 6.284083 9.357174 12.179868 5.931381 7.756000 30 C 6.762598 10.267208 13.381585 7.142125 8.748562 31 C 8.187964 11.652177 14.628424 8.364026 9.983889 32 H 2.799622 2.381622 6.073993 3.308869 4.055261 33 H 3.260601 3.879934 7.413525 2.557239 2.075299 34 H 3.274421 2.286753 6.393144 3.354398 2.058640 35 H 4.394226 4.989211 6.953532 2.516413 5.171825 36 H 4.824111 3.972145 5.470341 3.102525 5.121577 37 H 3.893249 4.674584 7.092396 3.844131 5.910813 38 H 5.154300 4.562743 6.351214 0.976446 2.469629 39 H 6.420031 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031970 41 H 8.335923 5.200134 2.599296 4.761566 5.390488 42 H 5.764218 3.041654 5.746409 4.830851 2.129373 43 H 2.451575 6.802576 11.089161 6.083434 6.594745 44 H 7.967120 6.092795 6.628316 4.585794 3.127420 45 H 4.443004 8.699262 12.642760 6.964595 7.987457 46 H 4.885008 7.359785 10.033386 3.818002 5.915091 47 H 6.789381 10.842278 14.475495 8.408995 9.652592 48 H 7.107211 9.822860 12.280789 6.081717 8.045041 6 7 8 9 10 6 N 0.000000 7 N 5.102237 0.000000 8 N 6.962400 2.256502 0.000000 9 N 7.600458 10.645703 12.752775 0.000000 10 C 3.180956 2.946543 4.380330 10.280595 0.000000 11 C 2.481331 4.441188 5.821676 10.017987 1.556832 12 C 3.540588 2.417661 3.596303 10.323270 1.549594 13 C 4.625189 3.312601 4.120130 11.713262 1.531712 14 C 3.005896 5.362752 6.863179 10.067515 2.545410 15 C 1.296058 4.891705 6.454524 8.858748 2.527378 16 C 5.493762 4.140321 4.272346 12.835252 2.571047 17 C 5.436957 3.610974 4.434611 12.073205 2.543502 18 C 1.375158 5.966421 7.766618 6.859904 4.372918 19 C 6.825798 5.033748 4.722794 14.126715 3.861158 20 C 6.779370 4.596364 4.870401 13.425552 3.838605 21 C 6.037738 2.199206 1.322319 12.288475 3.504494 22 C 2.313810 6.415878 7.923602 7.771486 4.749076 23 C 7.357188 5.201344 4.986104 14.372409 4.327629 24 C 2.446966 6.678406 8.638366 5.392420 5.468735 25 C 6.415056 1.323830 1.353053 11.766557 4.038156 26 C 3.732528 7.885370 9.764883 4.832321 6.769556 27 C 2.823302 6.441279 8.571805 4.834790 5.501988 28 C 4.867135 8.735540 10.697500 3.509378 7.859326 29 C 4.207356 7.452499 9.616643 3.511854 6.793288 30 C 5.060503 8.545272 10.632846 2.592412 7.873151 31 C 6.455622 9.673742 11.778234 1.163095 9.187881 32 H 3.327578 4.928613 5.928366 10.927304 2.141986 33 H 2.959972 2.712982 4.211601 9.343076 2.162661 34 H 3.980181 3.297977 3.919008 10.976808 2.202735 35 H 2.758119 5.284291 7.046025 9.258793 2.814122 36 H 4.037987 5.455405 6.747176 11.013843 2.760630 37 H 3.259196 6.373847 7.828244 10.150144 3.496690 38 H 3.739731 1.953632 4.042722 9.569619 1.929141 39 H 5.192914 3.525428 4.780517 11.346988 2.703412 40 H 7.570203 5.852699 5.241099 14.983365 4.725387 41 H 7.517177 5.193811 5.485482 13.818747 4.710446 42 H 6.369780 3.226828 2.152147 12.899177 3.902476 43 H 3.357138 7.250619 8.661667 7.742296 5.762670 44 H 7.132242 2.102472 2.148144 11.956852 4.873165 45 H 4.091616 8.320748 10.051285 5.636788 7.076585 46 H 2.444211 5.663523 7.849756 5.658016 4.701754 47 H 5.835120 9.702644 11.605998 3.487271 8.848407 48 H 4.841726 7.568891 9.783889 3.491763 7.113562 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482001 17 C 3.549968 3.642854 1.395767 3.601159 4.884311 18 C 3.663611 4.371765 5.852718 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822765 20 C 4.729933 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396940 5.990149 5.387964 22 C 3.912727 4.484235 6.145720 4.781233 2.437344 23 C 5.070391 5.069188 2.796047 5.194128 6.515618 24 C 4.920590 5.483936 6.970592 5.317218 3.576232 25 C 5.569166 3.463338 4.003408 6.467172 6.132840 26 C 6.151596 6.644104 8.278207 6.580333 4.721843 27 C 5.190715 5.701119 6.951208 5.363742 4.109384 28 C 7.339790 7.762513 9.368960 7.652152 5.968761 29 C 6.551829 6.969454 8.214735 6.629841 5.495024 30 C 7.515409 7.907675 9.344761 7.677380 6.295497 31 C 8.888673 9.227581 10.637521 8.981048 7.706235 32 H 1.095328 2.815805 2.628404 2.157864 2.114900 33 H 2.845613 1.092649 3.454758 4.176904 2.610199 34 H 2.741756 1.088957 2.866750 4.219559 3.051483 35 H 2.160799 4.173319 3.534675 1.090872 2.732495 36 H 2.169515 4.237375 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413266 2.709763 3.774831 3.728331 39 H 3.727192 3.887348 2.128965 3.585341 4.897901 40 H 5.167372 5.049529 3.426717 5.667199 6.473930 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960713 2.863731 3.701958 6.235199 5.548603 43 H 4.950111 5.345791 7.143921 5.831276 3.498589 44 H 6.420019 4.446005 4.796296 7.181276 6.979339 45 H 6.339324 6.843948 8.563882 6.879181 4.850093 46 H 4.531418 5.076748 6.085966 4.612451 3.697338 47 H 8.283439 8.680573 10.363711 8.624412 6.868941 48 H 7.015926 7.390476 8.451705 6.966355 6.128708 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747346 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417146 4.103811 6.807888 4.130214 4.723700 22 C 6.633715 7.237397 1.373183 7.994898 8.514925 23 C 2.370803 2.388325 8.606402 1.388920 1.387978 24 C 7.865154 7.703645 1.467804 9.218400 9.079861 25 C 4.582545 4.099701 7.261282 5.181083 4.747033 26 C 9.092610 9.071444 2.508775 10.460334 10.444093 27 C 8.030578 7.448685 2.476562 9.331240 8.825802 28 C 10.275567 10.049383 3.777756 11.633852 11.432994 29 C 9.344916 8.606019 3.756577 10.625767 9.969505 30 C 10.392741 9.845531 4.267534 11.713212 11.222279 31 C 11.731302 11.053830 5.696822 13.035215 12.418190 32 H 2.754044 3.835821 4.316414 3.981574 4.806939 33 H 4.122584 4.470536 3.576213 5.447885 5.721539 34 H 2.914148 4.171971 4.665156 4.198052 5.169108 35 H 4.575886 3.812387 4.067586 5.600031 4.977795 36 H 3.399733 2.967746 5.339085 4.184389 3.826427 37 H 4.577054 4.602294 4.331058 5.543171 5.560887 38 H 3.984042 2.882583 4.847208 5.034266 4.194026 39 H 3.353123 1.084445 6.519979 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413616 41 H 3.845286 2.167312 8.855233 3.403045 1.084565 42 H 3.320360 4.597799 7.070785 3.958579 5.097449 43 H 7.550589 8.273170 2.218365 8.902948 9.538853 44 H 5.463956 4.625819 7.983084 5.940677 5.159625 45 H 9.235531 9.481428 2.741137 10.607378 10.829537 46 H 7.247066 6.471915 2.660820 8.502525 7.838268 47 H 11.219626 11.088387 4.657046 12.587215 12.470984 48 H 9.670071 8.673508 4.626601 10.893226 10.000716 21 22 23 24 25 21 C 0.000000 22 C 6.829440 0.000000 23 C 4.713158 8.822864 0.000000 24 C 7.815454 2.537917 9.737218 0.000000 25 C 2.086972 7.640475 5.231014 7.968315 0.000000 26 C 8.917580 3.035369 11.051384 1.402877 9.143525 27 C 7.919578 3.766428 9.657653 1.403077 7.714414 28 C 9.954434 4.416508 12.138672 2.424502 9.966887 29 C 9.068028 4.950274 10.879320 2.424609 8.669142 30 C 10.025633 5.215749 12.064659 2.800010 9.754398 31 C 11.255628 6.621424 13.323849 4.229327 10.833220 32 H 4.794828 4.236005 4.840826 5.688540 5.922407 33 H 3.252651 3.763331 6.105228 4.577662 3.887587 34 H 2.649064 4.456851 5.153437 5.924502 4.131686 35 H 6.297630 4.863580 5.741085 4.854750 6.446496 36 H 5.964915 5.804036 4.338234 6.371788 6.410813 37 H 6.875216 4.702623 5.954684 5.379268 7.495091 38 H 3.676752 5.578006 5.087422 5.513399 3.139374 39 H 4.575435 7.201779 3.376996 7.304221 4.136879 40 H 4.611766 8.511837 2.163332 9.949843 5.906660 41 H 5.541808 9.383767 2.145451 9.744812 5.234354 42 H 1.080808 6.889383 4.799779 8.197954 3.146937 43 H 7.558639 1.081069 9.793960 2.946643 8.433484 44 H 3.131877 8.475295 5.779025 8.553478 1.081059 45 H 9.110029 2.745816 11.316198 2.163445 9.561215 46 H 7.253949 4.022256 8.733365 2.146481 6.938715 47 H 10.843034 5.084531 13.140603 3.409980 10.914770 48 H 9.361405 5.891428 11.013590 3.410165 8.730100 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428707 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812773 6.127534 8.077192 7.505804 8.383892 33 H 5.690347 4.832138 6.773188 6.067561 6.938377 34 H 6.973467 6.357850 8.186595 7.667377 8.495836 35 H 6.174777 4.652580 7.111877 5.832445 6.968721 36 H 7.656747 6.333073 8.709088 7.565857 8.673114 37 H 6.516003 5.584974 7.613669 6.829682 7.754295 38 H 6.856342 5.120941 7.694571 6.191315 7.408898 39 H 8.699064 6.870080 9.567976 7.933635 9.231420 40 H 11.135138 10.169957 12.358017 11.492361 12.525591 41 H 11.131715 9.360053 12.045607 10.422530 11.726641 42 H 9.235101 8.464849 10.355052 9.672204 10.556903 43 H 2.934256 4.309051 4.265955 5.311086 5.296433 44 H 9.730995 8.148834 10.445565 8.983829 10.106312 45 H 1.085615 3.405966 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782893 0.000000 33 H 8.250122 3.316146 0.000000 34 H 9.856602 2.587003 1.779317 0.000000 35 H 8.208826 3.061827 4.260694 4.715315 0.000000 36 H 9.947959 2.505960 4.735146 4.531409 1.776324 37 H 9.061620 2.488039 4.899694 4.856967 1.774671 38 H 8.570429 4.032745 2.550151 3.470675 3.470063 39 H 10.370784 4.283729 4.506147 4.628508 3.475039 40 H 13.874467 4.519461 6.127197 4.670322 6.485316 41 H 12.857266 5.782255 6.574381 6.174248 5.530606 42 H 11.835405 4.719745 3.649637 2.548352 6.702730 43 H 6.631399 5.175815 4.582216 5.222802 5.926080 44 H 11.089758 6.855889 4.776305 5.183149 7.044040 45 H 4.584502 6.847587 5.920779 7.007416 6.632477 46 H 4.601719 5.549511 4.321192 5.839535 3.811205 47 H 2.670963 8.961070 7.676678 9.038049 8.127275 48 H 2.672963 8.032915 6.545507 8.189593 6.060327 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812265 0.000000 39 H 3.088296 4.639653 2.414611 0.000000 40 H 5.007026 6.211945 6.009325 4.953640 0.000000 41 H 4.482187 6.253613 4.750754 2.505188 4.301126 42 H 6.199941 7.012996 4.499761 5.237886 4.202578 43 H 6.851012 5.680479 6.555431 8.257258 9.353653 44 H 7.085196 8.241494 3.659492 4.497564 6.696788 45 H 7.965972 6.713445 7.401227 9.220223 11.194680 46 H 5.503739 4.985019 4.189053 5.838880 9.392112 47 H 9.694850 8.521707 8.734348 10.631887 13.275116 48 H 7.813056 7.251765 6.267056 7.895839 11.816488 41 42 43 44 45 41 H 0.000000 42 H 6.004471 0.000000 43 H 10.426355 7.552428 0.000000 44 H 5.442958 4.163520 9.270930 0.000000 45 H 11.588511 9.306059 2.292187 10.230979 0.000000 46 H 8.328685 7.862684 4.770681 7.345139 4.296477 47 H 13.103769 11.198971 4.726715 11.402315 2.462744 48 H 10.348067 10.056216 6.330289 8.922940 4.961920 46 47 48 46 H 0.000000 47 H 4.961859 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4994690856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4451206719 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2156. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3483 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 601. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2810 2463. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000293 -0.000000847 -0.000000545 2 9 0.000000196 -0.000000208 0.000000262 3 9 -0.000000242 0.000000903 0.000000804 4 8 -0.000000101 0.000000331 0.000000281 5 7 0.000000087 -0.000000023 0.000000989 6 7 -0.000000192 -0.000000168 -0.000000568 7 7 0.000000307 0.000000286 0.000000855 8 7 0.000000525 -0.000000085 0.000001671 9 7 -0.000000262 -0.000000217 -0.000000878 10 6 -0.000000016 0.000000028 0.000000045 11 6 -0.000000205 0.000000126 -0.000000250 12 6 0.000000245 -0.000000261 0.000000445 13 6 -0.000000151 0.000000364 0.000000262 14 6 -0.000000244 0.000000266 -0.000000603 15 6 0.000000215 -0.000000273 -0.000000474 16 6 0.000000034 0.000000171 0.000000305 17 6 -0.000000219 0.000000698 0.000000585 18 6 -0.000000118 -0.000000575 -0.000000783 19 6 0.000000080 0.000000329 0.000000660 20 6 -0.000000238 0.000000916 0.000000608 21 6 0.000000228 -0.000000012 0.000001113 22 6 0.000000255 -0.000000807 -0.000000434 23 6 -0.000000346 0.000000708 0.000000512 24 6 0.000000144 -0.000000456 -0.000000615 25 6 0.000000055 0.000000370 0.000001308 26 6 0.000000257 -0.000000707 -0.000000828 27 6 -0.000000169 -0.000000093 -0.000000728 28 6 0.000000094 -0.000000607 -0.000001008 29 6 0.000000011 -0.000000029 -0.000000651 30 6 -0.000000046 -0.000000303 -0.000000795 31 6 -0.000000057 -0.000000293 -0.000001003 32 1 0.000000029 -0.000000157 -0.000000309 33 1 0.000000332 -0.000000309 0.000000351 34 1 0.000000332 -0.000000393 0.000000352 35 1 -0.000000422 0.000000410 -0.000000494 36 1 -0.000000374 0.000000486 -0.000000422 37 1 -0.000000348 0.000000178 -0.000000828 38 1 -0.000000124 0.000000413 0.000000458 39 1 -0.000000369 0.000000858 0.000000419 40 1 0.000000013 0.000000187 0.000000535 41 1 -0.000000479 0.000001201 0.000000680 42 1 0.000000564 -0.000000285 0.000000959 43 1 0.000000389 -0.000001105 -0.000000694 44 1 0.000000211 0.000000500 0.000001554 45 1 0.000000227 -0.000000941 -0.000000999 46 1 -0.000000248 0.000000078 -0.000000424 47 1 0.000000132 -0.000000852 -0.000001133 48 1 -0.000000286 0.000000198 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001671 RMS 0.000000545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000064 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 117 DE= 4.55D-12 DEPred=-2.94D-11 R=-1.55D-01 Trust test=-1.55D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-7.16678433D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45365 0.54635 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 -0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 -0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 0.00000 0.00000 -0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 -0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 -0.00000 0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 0.00000 -0.00000 2.49882 R14 2.55690 0.00000 -0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 -0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 -0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 -0.00000 0.00000 2.06481 R23 2.05783 -0.00000 -0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 0.00000 2.63583 R25 2.63762 -0.00000 -0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 -0.00000 0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 -0.00000 0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 -0.00000 0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 -0.00000 0.00000 -0.00000 2.04291 R43 2.61882 0.00000 -0.00000 0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 -0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 -0.00000 0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 -0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 -0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 -0.00000 0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 -0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 -0.00000 -0.00000 -0.00000 2.26842 A6 1.95711 -0.00000 0.00000 -0.00000 0.00000 1.95712 A7 1.78977 -0.00000 -0.00000 0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 -0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 0.00000 1.87888 A10 1.90026 0.00000 -0.00000 0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 -0.00000 0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 -0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 0.00000 -0.00000 1.85755 A18 1.92501 0.00000 -0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 -0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 -0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 -0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 -0.00000 0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 -0.00000 0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 0.00000 1.91917 A31 1.92875 -0.00000 -0.00000 0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 -0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 -0.00000 0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 -0.00000 0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 -0.00000 0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 0.00000 2.17761 A39 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 -0.00000 0.00000 -0.00000 0.00000 2.04550 A41 2.15579 0.00000 -0.00000 0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 -0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 -0.00000 0.00000 -0.00000 2.00156 A46 2.07270 0.00000 -0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 -0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 -0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 -0.00000 0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 -0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 0.00000 1.92203 A58 2.11033 0.00000 -0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 -0.00000 0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 -0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 -0.00000 0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 -0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12207 -0.00000 -0.00000 0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 -0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 -0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 -0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 -0.00000 0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 -0.00000 0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 -0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 0.00000 -0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 -0.00000 0.00000 -3.12072 D3 -0.00480 -0.00000 -0.00000 -0.00000 -0.00000 -0.00480 D4 3.12486 -0.00000 0.00000 -0.00000 0.00000 3.12487 D5 -2.84284 0.00000 -0.00000 -0.00000 -0.00000 -2.84284 D6 -0.75877 -0.00000 -0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 -0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 -0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 -0.00000 0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 -0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 -0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D21 3.12129 -0.00000 -0.00000 0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 D23 -3.12614 0.00000 -0.00000 -0.00000 -0.00000 -3.12614 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 -0.00000 0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 -0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 -0.00000 0.00000 -0.00000 -0.91612 D31 1.23793 -0.00000 -0.00000 -0.00000 -0.00000 1.23793 D32 -2.99482 -0.00000 -0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 0.00000 -0.00000 0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 -0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 -0.00000 -0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 -0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 -0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 -0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 -0.00000 0.00000 1.24371 D40 -0.83689 -0.00000 0.00000 -0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 -0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 -0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 -0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 -0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 0.00000 -2.96150 D47 1.21288 0.00000 0.00000 -0.00000 0.00000 1.21289 D48 -3.04498 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04855 D58 3.13723 0.00000 0.00000 -0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 -0.00000 0.00000 1.04265 D60 -3.11998 0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 -0.00000 0.00000 -0.00000 1.88658 D64 -1.23760 -0.00000 -0.00000 0.00000 -0.00000 -1.23760 D65 -2.23445 -0.00000 -0.00000 0.00000 -0.00000 -2.23445 D66 0.92455 0.00000 -0.00000 0.00000 -0.00000 0.92455 D67 -0.14731 -0.00000 -0.00000 0.00000 -0.00000 -0.14731 D68 3.01169 0.00000 -0.00000 0.00000 -0.00000 3.01169 D69 -0.00364 -0.00000 -0.00000 0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 -0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 -0.00000 0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 -0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 -0.00000 0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 -0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12475 0.00000 -0.00000 0.00000 -0.00000 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D89 -2.95816 -0.00000 -0.00004 0.00000 -0.00004 -2.95820 D90 0.18629 -0.00000 -0.00004 0.00000 -0.00004 0.18625 D91 0.20060 -0.00000 -0.00004 0.00000 -0.00004 0.20055 D92 -2.93814 -0.00000 -0.00004 0.00000 -0.00004 -2.93818 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 -0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00001 -0.00000 -0.00001 0.02616 D103 0.00902 0.00000 -0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 -0.00001 -0.00000 -0.00001 -3.11828 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 -0.00000 0.00000 -0.00754 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12314 D112 -0.01172 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D116 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 -0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 -0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 -0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.943511D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666347 2.622485 2 9 0 -3.555397 -0.966403 1.769298 3 9 0 -6.962339 -0.892111 -1.447327 4 8 0 -0.771059 0.250100 -1.225939 5 7 0 -2.107285 1.983597 0.748218 6 7 0 1.548475 -1.080828 0.259657 7 7 0 -1.831397 2.689220 -0.369676 8 7 0 -3.692631 3.487779 0.625267 9 7 0 8.589015 0.983237 -1.724629 10 6 0 -1.492579 -0.226755 -0.115884 11 6 0 -0.878227 -1.597557 0.293014 12 6 0 -1.353531 0.788754 1.046290 13 6 0 -2.971504 -0.419545 -0.464816 14 6 0 -0.803508 -2.546906 -0.904043 15 6 0 0.481440 -1.427270 0.908641 16 6 0 -3.932298 -0.775419 0.481628 17 6 0 -3.422679 -0.232984 -1.772409 18 6 0 2.645159 -0.978012 1.082927 19 6 0 -5.275447 -0.939930 0.183831 20 6 0 -4.760322 -0.388436 -2.123519 21 6 0 -3.225103 2.461885 1.316270 22 6 0 2.398285 -1.257587 2.404487 23 6 0 -5.667546 -0.739282 -1.133401 24 6 0 3.930253 -0.573914 0.500099 25 6 0 -2.810309 3.580031 -0.396374 26 6 0 5.129168 -0.655877 1.223944 27 6 0 3.962945 -0.088715 -0.816008 28 6 0 6.328591 -0.255238 0.657050 29 6 0 5.157631 0.313148 -1.393415 30 6 0 6.348404 0.233664 -0.657669 31 6 0 7.583533 0.646741 -1.246544 32 1 0 -1.543338 -2.020636 1.053524 33 1 0 -0.298602 1.051322 1.156139 34 1 0 -1.723737 0.385134 1.987495 35 1 0 -0.125570 -2.143526 -1.657493 36 1 0 -1.792203 -2.676844 -1.352156 37 1 0 -0.433345 -3.525592 -0.587620 38 1 0 -0.968633 1.203499 -1.299706 39 1 0 -2.689897 0.035162 -2.525502 40 1 0 -5.988764 -1.212162 0.953034 41 1 0 -5.102126 -0.241733 -3.142308 42 1 0 -3.647402 2.040630 2.217576 43 1 0 3.080206 -1.234546 3.243036 44 1 0 -2.879187 4.322341 -1.179266 45 1 0 5.130935 -1.048437 2.236097 46 1 0 3.033756 -0.031005 -1.373112 47 1 0 7.253817 -0.322666 1.220353 48 1 0 5.177838 0.690840 -2.410770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442748 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559715 4.266599 6.299651 0.000000 5 N 4.998823 3.441240 6.054888 2.947509 0.000000 6 N 2.562494 5.323685 8.682360 3.059184 4.795203 7 N 5.880291 4.572851 6.349317 2.794067 1.350446 8 N 7.090420 4.600802 5.845518 4.737628 2.188837 9 N 9.348664 12.786531 15.666475 9.401977 11.023907 10 C 3.819917 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595663 2.907152 6.364131 2.406750 1.443829 13 C 4.992140 2.373026 4.137077 2.422745 2.827263 14 C 3.952125 4.149414 6.400368 2.815655 4.995524 15 C 1.750866 4.153214 7.826035 2.989775 4.285002 16 C 5.223335 1.355221 3.593833 3.736430 3.318722 17 C 6.226161 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238440 9.935471 4.302286 5.609713 19 C 6.538955 2.339440 2.347034 4.867559 4.347735 20 C 7.382439 4.115813 2.357923 4.138550 4.572967 21 C 5.876640 3.473829 5.731815 4.168591 1.341998 22 C 1.713969 5.994546 10.128738 5.049540 5.792120 23 C 7.491778 3.597001 1.341043 4.996301 4.861072 24 C 3.977936 7.602623 11.069882 5.075485 6.561577 25 C 7.021418 5.090712 6.192245 3.991887 2.086369 26 C 4.708572 8.707210 12.385315 6.452549 7.717472 27 C 4.964607 7.998726 10.972960 4.763784 6.602195 28 C 6.082429 9.971764 13.471556 7.362475 8.728384 29 C 6.284086 9.357182 12.179870 5.931390 7.756029 30 C 6.762600 10.267210 13.381585 7.142125 8.748569 31 C 8.187966 11.652180 14.628423 8.364027 9.983897 32 H 2.799622 2.381622 6.073994 3.308868 4.055260 33 H 3.260597 3.879935 7.413525 2.557238 2.075300 34 H 3.274417 2.286754 6.393146 3.354398 2.058640 35 H 4.394226 4.989212 6.953533 2.516414 5.171826 36 H 4.824111 3.972145 5.470341 3.102526 5.121577 37 H 3.893250 4.674583 7.092396 3.844132 5.910813 38 H 5.154299 4.562742 6.351211 0.976446 2.469631 39 H 6.420030 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578363 2.609984 5.840426 5.031968 41 H 8.335922 5.200134 2.599296 4.761566 5.390488 42 H 5.764212 3.041655 5.746416 4.830853 2.129372 43 H 2.451574 6.802575 11.089160 6.083432 6.594742 44 H 7.967117 6.092791 6.628310 4.585796 3.127419 45 H 4.443003 8.699253 12.642758 6.964584 7.987418 46 H 4.885010 7.359800 10.033391 3.818023 5.915147 47 H 6.789381 10.842271 14.475492 8.408985 9.652563 48 H 7.107213 9.822872 12.280792 6.081731 8.045088 6 7 8 9 10 6 N 0.000000 7 N 5.102240 0.000000 8 N 6.962402 2.256502 0.000000 9 N 7.600458 10.645716 12.752787 0.000000 10 C 3.180956 2.946543 4.380331 10.280597 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540588 2.417661 3.596303 10.323276 1.549594 13 C 4.625189 3.312599 4.120132 11.713263 1.531712 14 C 3.005895 5.362752 6.863181 10.067510 2.545410 15 C 1.296058 4.891706 6.454524 8.858748 2.527378 16 C 5.493762 4.140317 4.272345 12.835254 2.571047 17 C 5.436957 3.610971 4.434615 12.073205 2.543502 18 C 1.375158 5.966422 7.766616 6.859905 4.372918 19 C 6.825798 5.033744 4.722794 14.126716 3.861158 20 C 6.779370 4.596361 4.870404 13.425551 3.838605 21 C 6.037739 2.199206 1.322319 12.288484 3.504496 22 C 2.313810 6.415876 7.923597 7.771488 4.749074 23 C 7.357189 5.201340 4.986106 14.372409 4.327629 24 C 2.446966 6.678410 8.638367 5.392420 5.468735 25 C 6.415059 1.323830 1.353053 11.766571 4.038156 26 C 3.732531 7.885350 9.764857 4.832320 6.769550 27 C 2.823297 6.441315 8.571840 4.834790 5.501997 28 C 4.867137 8.735525 10.697480 3.509378 7.859322 29 C 4.207353 7.452534 9.616678 3.511854 6.793296 30 C 5.060503 8.545282 10.632854 2.592412 7.873153 31 C 6.455622 9.673754 11.778245 1.163095 9.187883 32 H 3.327578 4.928612 5.928365 10.927304 2.141985 33 H 2.959973 2.712983 4.211601 9.343083 2.162661 34 H 3.980181 3.297977 3.919007 10.976814 2.202735 35 H 2.758118 5.284293 7.046029 9.258787 2.814122 36 H 4.037987 5.455405 6.747178 11.013838 2.760630 37 H 3.259196 6.373848 7.828245 10.150138 3.496690 38 H 3.739733 1.953633 4.042725 9.569625 1.929140 39 H 5.192914 3.525427 4.780522 11.346987 2.703412 40 H 7.570204 5.852695 5.241098 14.983367 4.725388 41 H 7.517177 5.193808 5.485486 13.818745 4.710446 42 H 6.369779 3.226828 2.152147 12.899185 3.902478 43 H 3.357138 7.250618 8.661662 7.742302 5.762668 44 H 7.132246 2.102471 2.148145 11.956868 4.873165 45 H 4.091623 8.320709 10.051237 5.636787 7.076575 46 H 2.444202 5.663588 7.849819 5.658016 4.701771 47 H 5.835123 9.702616 11.605962 3.487271 8.848399 48 H 4.841721 7.568947 9.783947 3.491764 7.113575 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853256 4.482001 17 C 3.549967 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371764 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396942 5.990150 5.387963 22 C 3.912727 4.484231 6.145718 4.781233 2.437343 23 C 5.070392 5.069189 2.796047 5.194129 6.515619 24 C 4.920591 5.483937 6.970592 5.317218 3.576232 25 C 5.569166 3.463338 4.003407 6.467173 6.132841 26 C 6.151600 6.644087 8.278203 6.580346 4.721846 27 C 5.190711 5.701142 6.951214 5.363723 4.109382 28 C 7.339793 7.762501 9.368957 7.652162 5.968763 29 C 6.551825 6.969475 8.214741 6.629824 5.495022 30 C 7.515408 7.907680 9.344761 7.677377 6.295498 31 C 8.888672 9.227587 10.637522 8.981043 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176904 2.610199 34 H 2.741755 1.088957 2.866750 4.219558 3.051482 35 H 2.160799 4.173320 3.534676 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887349 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960713 2.863730 3.701962 6.235200 5.548601 43 H 4.950111 5.345788 7.143920 5.831276 3.498589 44 H 6.420019 4.446006 4.796294 7.181277 6.979340 45 H 6.339332 6.843918 8.563875 6.879208 4.850099 46 H 4.531410 5.076790 6.085978 4.612416 3.697333 47 H 8.283443 8.680552 10.363704 8.624429 6.868944 48 H 7.015919 7.390509 8.451714 6.966327 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417147 4.103815 6.807886 4.130215 4.723704 22 C 6.633714 7.237396 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865155 7.703645 1.467805 9.218401 9.079861 25 C 4.582542 4.099701 7.261282 5.181079 4.747031 26 C 9.092606 9.071441 2.508776 10.460331 10.444091 27 C 8.030585 7.448689 2.476563 9.331245 8.825804 28 C 10.275564 10.049379 3.777756 11.633849 11.432992 29 C 9.344922 8.606022 3.756578 10.625772 9.969507 30 C 10.392742 9.845530 4.267535 11.713213 11.222278 31 C 11.731303 11.053829 5.696823 13.035216 12.418189 32 H 2.754045 3.835821 4.316415 3.981574 4.806940 33 H 4.122584 4.470536 3.576211 5.447885 5.721539 34 H 2.914149 4.171972 4.665154 4.198053 5.169110 35 H 4.575887 3.812388 4.067587 5.600032 4.977796 36 H 3.399733 2.967746 5.339086 4.184389 3.826427 37 H 4.577054 4.602294 4.331060 5.543171 5.560887 38 H 3.984041 2.882581 4.847208 5.034264 4.194023 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320363 4.597804 7.070782 3.958584 5.097456 43 H 7.550588 8.273169 2.218366 8.902947 9.538852 44 H 5.463952 4.625818 7.983086 5.940672 5.159622 45 H 9.235524 9.481424 2.741139 10.607373 10.829535 46 H 7.247078 6.471923 2.660819 8.502534 7.838273 47 H 11.219620 11.088382 4.657047 12.587210 12.470980 48 H 9.670081 8.673514 4.626602 10.893233 10.000719 21 22 23 24 25 21 C 0.000000 22 C 6.829435 0.000000 23 C 4.713161 8.822863 0.000000 24 C 7.815455 2.537918 9.737218 0.000000 25 C 2.086972 7.640473 5.231011 7.968319 0.000000 26 C 8.917556 3.035368 11.051382 1.402877 9.143503 27 C 7.919609 3.766432 9.657657 1.403077 7.714452 28 C 9.954416 4.416508 12.138670 2.424502 9.966869 29 C 9.068058 4.950278 10.879323 2.424609 8.669180 30 C 10.025639 5.215752 12.064659 2.800011 9.754408 31 C 11.255637 6.621426 13.323849 4.229328 10.833233 32 H 4.794827 4.236005 4.840826 5.688540 5.922406 33 H 3.252651 3.763327 6.105228 4.577663 3.887588 34 H 2.649063 4.456846 5.153439 5.924502 4.131686 35 H 6.297633 4.863580 5.741086 4.854749 6.446499 36 H 5.964917 5.804037 4.338235 6.371787 6.410814 37 H 6.875216 4.702625 5.954684 5.379268 7.495092 38 H 3.676754 5.578004 5.087420 5.513401 3.139376 39 H 4.575439 7.201778 3.376996 7.304220 4.136880 40 H 4.611766 8.511837 2.163332 9.949845 5.906656 41 H 5.541812 9.383766 2.145451 9.744812 5.234353 42 H 1.080808 6.889376 4.799785 8.197953 3.146937 43 H 7.558634 1.081069 9.793959 2.946645 8.433482 44 H 3.131877 8.475293 5.779021 8.553482 1.081059 45 H 9.109984 2.745811 11.316196 2.163445 9.561171 46 H 7.254006 4.022262 8.733371 2.146481 6.938782 47 H 10.843001 5.084529 13.140599 3.409980 10.914737 48 H 9.361455 5.891433 11.013595 3.410165 8.730161 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127530 8.077195 7.505800 8.383892 33 H 5.690326 4.832167 6.773173 6.067586 6.938383 34 H 6.973451 6.357870 8.186583 7.667395 8.495840 35 H 6.174790 4.652558 7.111886 5.832426 6.968717 36 H 7.656759 6.333056 8.709097 7.565840 8.673111 37 H 6.516024 5.584948 7.613684 6.829658 7.754291 38 H 6.856330 5.120962 7.694562 6.191334 7.408902 39 H 8.699061 6.870083 9.567973 7.933637 9.231419 40 H 11.135135 10.169963 12.358015 11.492367 12.525593 41 H 11.131713 9.360054 12.045605 10.422530 11.726640 42 H 9.235076 8.464876 10.355032 9.672231 10.556908 43 H 2.934252 4.309059 4.265955 5.311095 5.296438 44 H 9.730972 8.148874 10.445547 8.983871 10.106324 45 H 1.085615 3.405966 2.134697 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250128 3.316146 0.000000 34 H 9.856607 2.587001 1.779317 0.000000 35 H 8.208820 3.061826 4.260695 4.715315 0.000000 36 H 9.947954 2.505960 4.735146 4.531408 1.776324 37 H 9.061615 2.488038 4.899693 4.856965 1.774671 38 H 8.570434 4.032745 2.550152 3.470676 3.470064 39 H 10.370782 4.283729 4.506147 4.628508 3.475040 40 H 13.874469 4.519462 6.127197 4.670323 6.485317 41 H 12.857264 5.782255 6.574380 6.174249 5.530607 42 H 11.835411 4.719744 3.649636 2.548351 6.702733 43 H 6.631404 5.175814 4.582213 5.222798 5.926080 44 H 11.089773 6.855888 4.776306 5.183149 7.044043 45 H 4.584501 6.847596 5.920741 7.007386 6.632503 46 H 4.601720 5.549504 4.321245 5.839571 3.811163 47 H 2.670963 8.961075 7.676653 9.038028 8.127292 48 H 2.672963 8.032910 6.545547 8.189623 6.060296 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088296 4.639654 2.414609 0.000000 40 H 5.007026 6.211945 6.009323 4.953640 0.000000 41 H 4.482187 6.253613 4.750752 2.505188 4.301126 42 H 6.199944 7.012996 4.499763 5.237892 4.202582 43 H 6.851013 5.680480 6.555431 8.257256 9.353652 44 H 7.085197 8.241495 3.659494 4.497564 6.696782 45 H 7.965997 6.713485 7.401206 9.220219 11.194675 46 H 5.503707 4.984970 4.189094 5.838886 9.392122 47 H 9.694866 8.521734 8.734332 10.631882 13.275112 48 H 7.813029 7.251727 6.267088 7.895843 11.816496 41 42 43 44 45 41 H 0.000000 42 H 6.004478 0.000000 43 H 10.426353 7.552421 0.000000 44 H 5.442955 4.163520 9.270928 0.000000 45 H 11.588509 9.306013 2.292172 10.230934 0.000000 46 H 8.328688 7.862735 4.770691 7.345209 4.296477 47 H 13.103766 11.198937 4.726711 11.402281 2.462743 48 H 10.348067 10.056261 6.330299 8.923007 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864514 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993355286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449871342 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1298 813. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3342 2802. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000221 -0.000000760 -0.000000541 2 9 0.000000186 -0.000000208 0.000000244 3 9 -0.000000270 0.000000895 0.000000781 4 8 -0.000000131 0.000000359 0.000000194 5 7 0.000000307 -0.000000136 0.000000903 6 7 -0.000000060 -0.000000200 -0.000000447 7 7 0.000000194 0.000000224 0.000000942 8 7 0.000000458 0.000000062 0.000001402 9 7 -0.000000181 -0.000000212 -0.000000952 10 6 -0.000000013 0.000000109 0.000000160 11 6 -0.000000061 -0.000000010 -0.000000242 12 6 0.000000237 -0.000000211 0.000000416 13 6 -0.000000111 0.000000339 0.000000349 14 6 -0.000000310 0.000000281 -0.000000538 15 6 0.000000055 -0.000000293 -0.000000460 16 6 0.000000021 0.000000157 0.000000395 17 6 -0.000000256 0.000000711 0.000000454 18 6 0.000000073 -0.000000491 -0.000000679 19 6 -0.000000002 0.000000339 0.000000549 20 6 -0.000000324 0.000000908 0.000000584 21 6 0.000000327 -0.000000018 0.000001087 22 6 0.000000277 -0.000000833 -0.000000662 23 6 -0.000000220 0.000000713 0.000000634 24 6 0.000000004 -0.000000444 -0.000000714 25 6 0.000000077 0.000000387 0.000001441 26 6 0.000000191 -0.000000719 -0.000000896 27 6 -0.000000095 -0.000000076 -0.000000613 28 6 0.000000106 -0.000000652 -0.000001004 29 6 -0.000000157 -0.000000038 -0.000000618 30 6 -0.000000095 -0.000000334 -0.000000814 31 6 -0.000000100 -0.000000254 -0.000000916 32 1 0.000000013 -0.000000166 -0.000000306 33 1 0.000000266 -0.000000290 0.000000334 34 1 0.000000323 -0.000000401 0.000000361 35 1 -0.000000389 0.000000433 -0.000000534 36 1 -0.000000388 0.000000477 -0.000000437 37 1 -0.000000342 0.000000176 -0.000000852 38 1 -0.000000093 0.000000411 0.000000473 39 1 -0.000000345 0.000000860 0.000000402 40 1 0.000000052 0.000000190 0.000000551 41 1 -0.000000463 0.000001201 0.000000682 42 1 0.000000496 -0.000000330 0.000001074 43 1 0.000000410 -0.000001102 -0.000000720 44 1 0.000000186 0.000000484 0.000001586 45 1 0.000000247 -0.000000999 -0.000000975 46 1 -0.000000191 0.000000115 -0.000000423 47 1 0.000000151 -0.000000883 -0.000001117 48 1 -0.000000283 0.000000226 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001586 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000014 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 118 DE= 8.19D-12 DEPred=-2.94D-11 R=-2.78D-01 Trust test=-2.78D-01 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.31899390D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88477 0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 -0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 A41 2.15579 0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 -0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 -0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84284 0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 -0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 0.00000 0.00000 -0.00000 -0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 0.00000 0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23793 -0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99482 -0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04855 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23760 0.00000 0.00000 0.00000 0.00000 -1.23760 D65 -2.23445 0.00000 0.00000 0.00000 0.00000 -2.23445 D66 0.92455 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14731 0.00000 0.00000 0.00000 0.00000 -0.14731 D68 3.01169 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95820 0.00000 0.00000 0.00000 0.00000 -2.95820 D90 0.18625 0.00000 0.00000 0.00000 0.00000 0.18625 D91 0.20055 0.00000 0.00000 0.00000 0.00000 0.20055 D92 -2.93818 0.00000 0.00000 0.00000 0.00000 -2.93818 D93 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02616 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.383205D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666349 2.622485 2 9 0 -3.555397 -0.966401 1.769299 3 9 0 -6.962340 -0.892110 -1.447326 4 8 0 -0.771059 0.250098 -1.225940 5 7 0 -2.107283 1.983597 0.748217 6 7 0 1.548475 -1.080829 0.259657 7 7 0 -1.831395 2.689219 -0.369677 8 7 0 -3.692629 3.487780 0.625265 9 7 0 8.589014 0.983241 -1.724627 10 6 0 -1.492579 -0.226756 -0.115884 11 6 0 -0.878227 -1.597558 0.293014 12 6 0 -1.353529 0.788753 1.046289 13 6 0 -2.971504 -0.419545 -0.464816 14 6 0 -0.803509 -2.546908 -0.904042 15 6 0 0.481440 -1.427271 0.908641 16 6 0 -3.932298 -0.775418 0.481629 17 6 0 -3.422679 -0.232985 -1.772409 18 6 0 2.645159 -0.978013 1.082927 19 6 0 -5.275447 -0.939928 0.183832 20 6 0 -4.760323 -0.388436 -2.123518 21 6 0 -3.225101 2.461886 1.316268 22 6 0 2.398285 -1.257589 2.404487 23 6 0 -5.667546 -0.739282 -1.133400 24 6 0 3.930253 -0.573914 0.500100 25 6 0 -2.810307 3.580030 -0.396376 26 6 0 5.129168 -0.655880 1.223943 27 6 0 3.962944 -0.088711 -0.816006 28 6 0 6.328591 -0.255240 0.657049 29 6 0 5.157629 0.313153 -1.393413 30 6 0 6.348403 0.233666 -0.657668 31 6 0 7.583531 0.646745 -1.246543 32 1 0 -1.543338 -2.020636 1.053525 33 1 0 -0.298601 1.051321 1.156137 34 1 0 -1.723736 0.385135 1.987494 35 1 0 -0.125570 -2.143529 -1.657492 36 1 0 -1.792204 -2.676845 -1.352154 37 1 0 -0.433346 -3.525594 -0.587619 38 1 0 -0.968632 1.203497 -1.299707 39 1 0 -2.689898 0.035160 -2.525503 40 1 0 -5.988764 -1.212159 0.953036 41 1 0 -5.102127 -0.241734 -3.142307 42 1 0 -3.647401 2.040631 2.217574 43 1 0 3.080206 -1.234548 3.243036 44 1 0 -2.879185 4.322340 -1.179269 45 1 0 5.130936 -1.048444 2.236095 46 1 0 3.033755 -0.030999 -1.373110 47 1 0 7.253817 -0.322670 1.220351 48 1 0 5.177836 0.690848 -2.410767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442748 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559715 4.266599 6.299651 0.000000 5 N 4.998824 3.441240 6.054888 2.947509 0.000000 6 N 2.562494 5.323685 8.682360 3.059183 4.795202 7 N 5.880292 4.572851 6.349317 2.794067 1.350446 8 N 7.090421 4.600802 5.845517 4.737628 2.188837 9 N 9.348663 12.786529 15.666475 9.401976 11.023903 10 C 3.819917 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595664 2.907152 6.364131 2.406750 1.443829 13 C 4.992140 2.373026 4.137077 2.422745 2.827263 14 C 3.952125 4.149414 6.400368 2.815655 4.995524 15 C 1.750866 4.153214 7.826035 2.989775 4.285002 16 C 5.223335 1.355221 3.593833 3.736430 3.318722 17 C 6.226162 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238440 9.935471 4.302286 5.609712 19 C 6.538955 2.339440 2.347034 4.867559 4.347734 20 C 7.382440 4.115813 2.357923 4.138550 4.572966 21 C 5.876641 3.473829 5.731814 4.168591 1.341998 22 C 1.713969 5.994546 10.128738 5.049540 5.792120 23 C 7.491778 3.597001 1.341043 4.996301 4.861072 24 C 3.977936 7.602622 11.069882 5.075484 6.561575 25 C 7.021420 5.090712 6.192245 3.991887 2.086369 26 C 4.708572 8.707209 12.385315 6.452549 7.717472 27 C 4.964607 7.998724 10.972959 4.763782 6.602190 28 C 6.082429 9.971763 13.471556 7.362475 8.728383 29 C 6.284086 9.357180 12.179869 5.931388 7.756024 30 C 6.762600 10.267209 13.381584 7.142124 8.748566 31 C 8.187966 11.652178 14.628423 8.364026 9.983893 32 H 2.799622 2.381622 6.073994 3.308868 4.055260 33 H 3.260599 3.879935 7.413525 2.557238 2.075300 34 H 3.274417 2.286754 6.393146 3.354398 2.058640 35 H 4.394225 4.989212 6.953534 2.516414 5.171826 36 H 4.824111 3.972145 5.470342 3.102525 5.121577 37 H 3.893250 4.674583 7.092397 3.844132 5.910813 38 H 5.154300 4.562742 6.351211 0.976446 2.469631 39 H 6.420030 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578363 2.609984 5.840426 5.031968 41 H 8.335922 5.200134 2.599297 4.761566 5.390488 42 H 5.764213 3.041654 5.746414 4.830853 2.129372 43 H 2.451574 6.802575 11.089160 6.083433 6.594742 44 H 7.967118 6.092791 6.628310 4.585796 3.127419 45 H 4.443004 8.699253 12.642758 6.964584 7.987419 46 H 4.885010 7.359798 10.033390 3.818020 5.915141 47 H 6.789381 10.842271 14.475492 8.408985 9.652563 48 H 7.107213 9.822870 12.280791 6.081728 8.045081 6 7 8 9 10 6 N 0.000000 7 N 5.102239 0.000000 8 N 6.962401 2.256502 0.000000 9 N 7.600458 10.645711 12.752782 0.000000 10 C 3.180956 2.946543 4.380331 10.280596 0.000000 11 C 2.481331 4.441188 5.821676 10.017987 1.556832 12 C 3.540587 2.417661 3.596303 10.323273 1.549594 13 C 4.625189 3.312599 4.120131 11.713262 1.531712 14 C 3.005896 5.362753 6.863181 10.067511 2.545410 15 C 1.296058 4.891706 6.454524 8.858749 2.527377 16 C 5.493762 4.140317 4.272345 12.835252 2.571047 17 C 5.436957 3.610972 4.434614 12.073204 2.543502 18 C 1.375158 5.966421 7.766615 6.859905 4.372917 19 C 6.825798 5.033744 4.722793 14.126715 3.861158 20 C 6.779370 4.596361 4.870403 13.425550 3.838605 21 C 6.037738 2.199206 1.322319 12.288480 3.504495 22 C 2.313810 6.415877 7.923597 7.771488 4.749074 23 C 7.357188 5.201340 4.986105 14.372409 4.327629 24 C 2.446966 6.678408 8.638365 5.392420 5.468734 25 C 6.415058 1.323830 1.353053 11.766566 4.038156 26 C 3.732531 7.885350 9.764857 4.832320 6.769550 27 C 2.823298 6.441310 8.571835 4.834790 5.501996 28 C 4.867137 8.735523 10.697479 3.509378 7.859321 29 C 4.207353 7.452529 9.616673 3.511854 6.793294 30 C 5.060503 8.545278 10.632850 2.592412 7.873151 31 C 6.455622 9.673750 11.778240 1.163095 9.187881 32 H 3.327578 4.928612 5.928365 10.927304 2.141985 33 H 2.959971 2.712983 4.211601 9.343079 2.162661 34 H 3.980180 3.297977 3.919007 10.976811 2.202735 35 H 2.758119 5.284293 7.046029 9.258789 2.814123 36 H 4.037987 5.455405 6.747178 11.013839 2.760630 37 H 3.259197 6.373848 7.828245 10.150141 3.496690 38 H 3.739732 1.953633 4.042725 9.569622 1.929140 39 H 5.192913 3.525427 4.780521 11.346986 2.703412 40 H 7.570204 5.852695 5.241097 14.983366 4.725388 41 H 7.517177 5.193808 5.485485 13.818745 4.710446 42 H 6.369778 3.226827 2.152147 12.899181 3.902477 43 H 3.357138 7.250619 8.661663 7.742301 5.762668 44 H 7.132244 2.102471 2.148144 11.956863 4.873165 45 H 4.091623 8.320710 10.051238 5.636787 7.076575 46 H 2.444203 5.663580 7.849812 5.658016 4.701769 47 H 5.835123 9.702615 11.605961 3.487271 8.848399 48 H 4.841721 7.568940 9.783939 3.491764 7.113572 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482001 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371763 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396942 5.990150 5.387963 22 C 3.912727 4.484231 6.145718 4.781233 2.437344 23 C 5.070392 5.069189 2.796047 5.194129 6.515619 24 C 4.920591 5.483935 6.970591 5.317219 3.576232 25 C 5.569167 3.463338 4.003407 6.467173 6.132841 26 C 6.151599 6.644087 8.278203 6.580346 4.721846 27 C 5.190711 5.701138 6.951213 5.363725 4.109382 28 C 7.339793 7.762500 9.368956 7.652162 5.968763 29 C 6.551825 6.969471 8.214740 6.629826 5.495022 30 C 7.515408 7.907677 9.344761 7.677378 6.295498 31 C 8.888672 9.227584 10.637521 8.981044 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176903 2.610199 34 H 2.741754 1.088957 2.866750 4.219558 3.051481 35 H 2.160799 4.173319 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585341 4.897901 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610795 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701961 6.235200 5.548601 43 H 4.950111 5.345789 7.143920 5.831276 3.498589 44 H 6.420019 4.446006 4.796294 7.181277 6.979340 45 H 6.339332 6.843918 8.563876 6.879206 4.850098 46 H 4.531410 5.076785 6.085976 4.612419 3.697333 47 H 8.283443 8.680551 10.363704 8.624429 6.868944 48 H 7.015920 7.390504 8.451712 6.966330 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971563 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417146 4.103814 6.807885 4.130214 4.723703 22 C 6.633714 7.237396 1.373183 7.994898 8.514924 23 C 2.370803 2.388325 8.606402 1.388920 1.387978 24 C 7.865154 7.703644 1.467805 9.218400 9.079861 25 C 4.582542 4.099701 7.261281 5.181079 4.747031 26 C 9.092606 9.071441 2.508776 10.460331 10.444091 27 C 8.030584 7.448688 2.476563 9.331244 8.825803 28 C 10.275563 10.049379 3.777756 11.633848 11.432991 29 C 9.344921 8.606021 3.756578 10.625770 9.969506 30 C 10.392741 9.845530 4.267535 11.713212 11.222278 31 C 11.731302 11.053828 5.696823 13.035215 12.418189 32 H 2.754045 3.835821 4.316415 3.981574 4.806940 33 H 4.122584 4.470536 3.576210 5.447885 5.721539 34 H 2.914149 4.171972 4.665153 4.198053 5.169110 35 H 4.575887 3.812389 4.067587 5.600032 4.977797 36 H 3.399734 2.967746 5.339086 4.184390 3.826428 37 H 4.577054 4.602294 4.331060 5.543171 5.560888 38 H 3.984041 2.882581 4.847207 5.034264 4.194023 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084566 42 H 3.320362 4.597803 7.070781 3.958583 5.097455 43 H 7.550588 8.273169 2.218366 8.902947 9.538852 44 H 5.463952 4.625817 7.983085 5.940672 5.159622 45 H 9.235524 9.481424 2.741139 10.607373 10.829535 46 H 7.247076 6.471922 2.660819 8.502532 7.838273 47 H 11.219619 11.088382 4.657047 12.587209 12.470980 48 H 9.670079 8.673513 4.626602 10.893232 10.000718 21 22 23 24 25 21 C 0.000000 22 C 6.829435 0.000000 23 C 4.713160 8.822863 0.000000 24 C 7.815453 2.537918 9.737218 0.000000 25 C 2.086972 7.640473 5.231010 7.968317 0.000000 26 C 8.917555 3.035368 11.051382 1.402877 9.143502 27 C 7.919604 3.766432 9.657656 1.403077 7.714447 28 C 9.954414 4.416508 12.138669 2.424502 9.966868 29 C 9.068053 4.950278 10.879322 2.424609 8.669174 30 C 10.025635 5.215752 12.064658 2.800011 9.754404 31 C 11.255633 6.621426 13.323848 4.229327 10.833228 32 H 4.794827 4.236005 4.840826 5.688540 5.922406 33 H 3.252651 3.763328 6.105228 4.577661 3.887588 34 H 2.649063 4.456846 5.153439 5.924500 4.131686 35 H 6.297633 4.863580 5.741087 4.854749 6.446499 36 H 5.964917 5.804037 4.338235 6.371787 6.410814 37 H 6.875216 4.702625 5.954684 5.379269 7.495092 38 H 3.676754 5.578005 5.087420 5.513399 3.139376 39 H 4.575439 7.201778 3.376996 7.304220 4.136880 40 H 4.611765 8.511837 2.163332 9.949844 5.906655 41 H 5.541812 9.383766 2.145451 9.744811 5.234353 42 H 1.080808 6.889376 4.799784 8.197951 3.146937 43 H 7.558634 1.081069 9.793959 2.946645 8.433483 44 H 3.131877 8.475293 5.779020 8.553480 1.081059 45 H 9.109986 2.745811 11.316196 2.163445 9.561172 46 H 7.253999 4.022261 8.733370 2.146481 6.938775 47 H 10.843001 5.084529 13.140598 3.409980 10.914737 48 H 9.361448 5.891433 11.013594 3.410165 8.730153 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127530 8.077195 7.505800 8.383892 33 H 5.690326 4.832162 6.773172 6.067582 6.938380 34 H 6.973450 6.357867 8.186582 7.667392 8.495837 35 H 6.174790 4.652561 7.111886 5.832428 6.968718 36 H 7.656759 6.333058 8.709097 7.565842 8.673112 37 H 6.516024 5.584952 7.613685 6.829662 7.754293 38 H 6.856330 5.120959 7.694561 6.191331 7.408900 39 H 8.699061 6.870082 9.567972 7.933636 9.231419 40 H 11.135135 10.169962 12.358014 11.492366 12.525592 41 H 11.131713 9.360054 12.045605 10.422530 11.726639 42 H 9.235076 8.464872 10.355031 9.672226 10.556905 43 H 2.934253 4.309059 4.265955 5.311094 5.296438 44 H 9.730972 8.148869 10.445546 8.983864 10.106320 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250125 3.316146 0.000000 34 H 9.856604 2.587001 1.779317 0.000000 35 H 8.208821 3.061826 4.260694 4.715315 0.000000 36 H 9.947955 2.505960 4.735146 4.531408 1.776324 37 H 9.061617 2.488038 4.899693 4.856965 1.774671 38 H 8.570432 4.032745 2.550152 3.470676 3.470064 39 H 10.370782 4.283729 4.506147 4.628508 3.475040 40 H 13.874468 4.519462 6.127197 4.670323 6.485317 41 H 12.857264 5.782255 6.574380 6.174249 5.530607 42 H 11.835407 4.719744 3.649636 2.548351 6.702732 43 H 6.631404 5.175814 4.582213 5.222798 5.926079 44 H 11.089768 6.855888 4.776306 5.183149 7.044044 45 H 4.584501 6.847595 5.920742 7.007387 6.632502 46 H 4.601720 5.549504 4.321239 5.839567 3.811166 47 H 2.670963 8.961075 7.676652 9.038028 8.127291 48 H 2.672963 8.032910 6.545541 8.189618 6.060299 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088296 4.639654 2.414609 0.000000 40 H 5.007027 6.211945 6.009323 4.953640 0.000000 41 H 4.482187 6.253614 4.750752 2.505188 4.301126 42 H 6.199944 7.012996 4.499763 5.237891 4.202580 43 H 6.851013 5.680480 6.555431 8.257257 9.353652 44 H 7.085197 8.241495 3.659494 4.497564 6.696782 45 H 7.965996 6.713484 7.401207 9.220219 11.194675 46 H 5.503709 4.984975 4.189090 5.838885 9.392121 47 H 9.694865 8.521734 8.734332 10.631882 13.275111 48 H 7.813032 7.251731 6.267083 7.895842 11.816495 41 42 43 44 45 41 H 0.000000 42 H 6.004477 0.000000 43 H 10.426354 7.552421 0.000000 44 H 5.442955 4.163520 9.270929 0.000000 45 H 11.588510 9.306015 2.292173 10.230936 0.000000 46 H 8.328687 7.862729 4.770691 7.345202 4.296477 47 H 13.103766 11.198937 4.726711 11.402281 2.462743 48 H 10.348067 10.056255 6.330299 8.922998 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864514 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4994196966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450712981 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 809 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2237 2104. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 1 cycles NFock= 1 Conv=0.10D-07 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000336 -0.000000749 -0.000000512 2 9 0.000000220 -0.000000238 0.000000371 3 9 -0.000000147 0.000000892 0.000000804 4 8 -0.000000106 0.000000305 0.000000195 5 7 0.000000151 -0.000000125 0.000001049 6 7 -0.000000013 -0.000000215 -0.000000624 7 7 0.000000367 0.000000382 0.000000662 8 7 0.000000567 -0.000000142 0.000001575 9 7 -0.000000171 -0.000000280 -0.000000966 10 6 0.000000042 0.000000115 0.000000104 11 6 -0.000000088 -0.000000038 -0.000000359 12 6 0.000000253 -0.000000317 0.000000384 13 6 0.000000031 0.000000385 0.000000377 14 6 -0.000000300 0.000000299 -0.000000543 15 6 0.000000029 -0.000000260 -0.000000377 16 6 -0.000000112 0.000000137 0.000000391 17 6 -0.000000370 0.000000739 0.000000312 18 6 0.000000049 -0.000000518 -0.000000548 19 6 -0.000000081 0.000000321 0.000000446 20 6 -0.000000352 0.000000899 0.000000665 21 6 0.000000084 0.000000160 0.000001090 22 6 0.000000225 -0.000000819 -0.000000571 23 6 -0.000000245 0.000000715 0.000000614 24 6 0.000000146 -0.000000436 -0.000000625 25 6 0.000000045 0.000000327 0.000001482 26 6 0.000000125 -0.000000655 -0.000000848 27 6 -0.000000141 -0.000000155 -0.000000622 28 6 0.000000036 -0.000000609 -0.000000945 29 6 -0.000000061 -0.000000093 -0.000000697 30 6 -0.000000023 -0.000000312 -0.000000856 31 6 -0.000000144 -0.000000224 -0.000000896 32 1 -0.000000021 -0.000000184 -0.000000264 33 1 0.000000329 -0.000000266 0.000000339 34 1 0.000000301 -0.000000423 0.000000403 35 1 -0.000000391 0.000000445 -0.000000526 36 1 -0.000000402 0.000000480 -0.000000435 37 1 -0.000000336 0.000000173 -0.000000844 38 1 -0.000000124 0.000000469 0.000000492 39 1 -0.000000327 0.000000875 0.000000413 40 1 0.000000075 0.000000181 0.000000549 41 1 -0.000000441 0.000001205 0.000000706 42 1 0.000000544 -0.000000335 0.000001026 43 1 0.000000347 -0.000001100 -0.000000797 44 1 0.000000206 0.000000494 0.000001561 45 1 0.000000240 -0.000000929 -0.000001019 46 1 -0.000000226 0.000000084 -0.000000461 47 1 0.000000159 -0.000000848 -0.000001098 48 1 -0.000000286 0.000000186 -0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001575 RMS 0.000000543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000429 RMS 0.000000095 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 Trust test= 0.00D+00 RLast= 6.45D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.39272525D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.01785 0.98215 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 -0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 -0.00000 0.00000 -0.00000 2.55197 R8 2.72844 0.00000 -0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 -0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 -0.00000 0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 0.00000 2.59867 R12 2.50168 0.00000 -0.00000 0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 -0.00000 0.00000 2.92831 R18 2.89452 0.00000 -0.00000 0.00000 0.00000 2.89452 R19 2.89060 -0.00000 -0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 -0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 -0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 -0.00000 0.00000 2.63583 R25 2.63762 0.00000 -0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 -0.00000 0.00000 -0.00000 2.06145 R27 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 -0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 -0.00000 0.00000 -0.00000 2.62987 R31 2.04930 0.00000 -0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 -0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 -0.00000 0.00000 0.00000 2.77375 R34 2.62468 -0.00000 -0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 -0.00000 0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 -0.00000 0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 -0.00000 0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 -0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 -0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 -0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 -0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 -0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 -0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 -0.00000 0.00000 1.91170 A5 2.26842 -0.00000 -0.00000 0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 -0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 -0.00000 0.00000 -0.00000 1.78977 A8 1.78944 0.00000 -0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 -0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 -0.00000 0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 -0.00000 0.00000 -0.00000 1.88478 A21 1.91841 0.00000 0.00000 -0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 -0.00000 0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 -0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 0.00000 2.10447 A29 2.03434 -0.00000 -0.00000 0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 0.00000 1.91917 A31 1.92875 -0.00000 -0.00000 0.00000 -0.00000 1.92875 A32 1.92375 0.00000 -0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 -0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 -0.00000 0.00000 1.89491 A36 1.98368 0.00000 -0.00000 0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 -0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 0.00000 2.17761 A39 2.08186 0.00000 -0.00000 0.00000 -0.00000 2.08186 A40 2.04550 0.00000 -0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 0.00000 2.05467 A44 2.09660 0.00000 -0.00000 0.00000 -0.00000 2.09660 A45 2.00156 0.00000 -0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 -0.00000 0.00000 -0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 0.00000 2.20881 A48 2.04918 0.00000 -0.00000 0.00000 0.00000 2.04918 A49 2.11215 -0.00000 -0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 -0.00000 0.00000 2.06749 A52 2.12328 -0.00000 -0.00000 0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 -0.00000 0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 -0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 0.00000 1.92203 A58 2.11033 -0.00000 -0.00000 0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 -0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 0.00000 -0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 -0.00000 0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 -0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 -0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 0.00000 2.09853 A71 2.07661 0.00000 -0.00000 0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 0.00000 2.10711 A73 2.07157 0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 -0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 -0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 -0.00000 0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 -0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 -0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 -0.00000 0.00000 -3.12072 D3 -0.00480 -0.00000 -0.00000 0.00000 -0.00000 -0.00480 D4 3.12487 0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84284 0.00000 -0.00000 -0.00000 -0.00000 -2.84284 D6 -0.75878 -0.00000 -0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 0.00000 0.00000 -0.00000 0.00000 3.00362 D9 0.01504 0.00000 -0.00000 0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 -0.00000 0.00000 -1.01687 D11 1.05958 0.00000 0.00000 -0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 -0.00000 0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 0.00000 -0.02250 D17 3.12512 0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 -0.00000 -0.00000 0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 -0.00000 0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 -0.00000 0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D23 -3.12614 -0.00000 -0.00000 0.00000 -0.00000 -3.12614 D24 -0.00321 0.00000 0.00000 -0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 0.00000 3.13082 D26 0.01894 0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 -0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 -0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 0.00000 -0.00000 -0.00000 -0.00000 1.23793 D32 -2.99482 -0.00000 -0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 -0.00000 -0.00000 0.00000 -0.00000 -2.98587 D34 -0.83182 -0.00000 -0.00000 0.00000 -0.00000 -0.83182 D35 1.21861 -0.00000 -0.00000 0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 -0.00000 0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 -0.00000 0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 -0.00000 0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 -0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 -0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 -0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 -0.00000 0.00000 0.00000 -2.98288 D43 1.21971 0.00000 -0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 -0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 -0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 -0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 -0.00000 0.00000 0.00000 1.21289 D48 -3.04497 -0.00000 -0.00000 0.00000 -0.00000 -3.04497 D49 0.08918 -0.00000 -0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 0.00000 2.19176 D54 1.11657 -0.00000 -0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 -0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 -0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 -0.00000 0.00000 -0.00000 -1.04855 D58 3.13723 0.00000 -0.00000 0.00000 -0.00000 3.13723 D59 1.04265 0.00000 -0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 -0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 -0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 -0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 -0.00000 0.00000 -0.00000 1.88658 D64 -1.23760 -0.00000 -0.00000 0.00000 -0.00000 -1.23760 D65 -2.23445 -0.00000 -0.00000 0.00000 -0.00000 -2.23445 D66 0.92455 -0.00000 -0.00000 0.00000 -0.00000 0.92455 D67 -0.14731 -0.00000 -0.00000 0.00000 -0.00000 -0.14731 D68 3.01169 -0.00000 -0.00000 0.00000 -0.00000 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 0.00000 -0.00364 D70 3.12960 0.00000 -0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 -0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 0.00000 -3.13194 D77 3.13659 0.00000 -0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 -0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 -0.00000 -0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 -0.00000 0.00000 -0.00000 3.13549 D84 -0.00693 0.00000 -0.00000 0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 -0.00000 0.00000 0.00368 D86 -3.12476 -0.00000 -0.00000 -0.00000 -0.00000 -3.12476 D87 3.12871 0.00000 0.00000 -0.00000 0.00000 3.12871 D88 0.00028 0.00000 -0.00000 -0.00000 -0.00000 0.00028 D89 -2.95820 -0.00000 -0.00000 -0.00000 -0.00000 -2.95820 D90 0.18625 -0.00000 -0.00000 -0.00000 -0.00000 0.18625 D91 0.20055 -0.00000 -0.00000 -0.00000 -0.00000 0.20055 D92 -2.93818 -0.00000 -0.00000 -0.00000 -0.00000 -2.93818 D93 -3.14132 0.00000 -0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D95 -0.00243 0.00000 -0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 -0.00000 0.00000 3.13925 D98 -0.00294 0.00000 -0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 -0.00000 0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 -0.00000 0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 -0.00000 0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00000 -0.00000 -0.00000 0.02616 D103 0.00902 0.00000 -0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 -0.00000 -0.00000 -0.00000 -3.11828 D105 3.13128 0.00000 0.00000 -0.00000 0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D108 3.13730 -0.00000 0.00000 -0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 -0.00000 0.00000 0.00000 0.00000 3.12314 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D116 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 -0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 -0.00000 -0.00000 0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 0.00000 -0.00000 -3.14020 D124 -0.00158 -0.00000 -0.00000 0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.001409D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666348 2.622485 2 9 0 -3.555397 -0.966402 1.769298 3 9 0 -6.962339 -0.892110 -1.447327 4 8 0 -0.771059 0.250099 -1.225939 5 7 0 -2.107284 1.983597 0.748218 6 7 0 1.548475 -1.080828 0.259657 7 7 0 -1.831396 2.689219 -0.369676 8 7 0 -3.692631 3.487779 0.625267 9 7 0 8.589015 0.983239 -1.724628 10 6 0 -1.492579 -0.226755 -0.115884 11 6 0 -0.878227 -1.597558 0.293014 12 6 0 -1.353530 0.788753 1.046290 13 6 0 -2.971504 -0.419545 -0.464816 14 6 0 -0.803508 -2.546907 -0.904043 15 6 0 0.481440 -1.427270 0.908641 16 6 0 -3.932298 -0.775419 0.481628 17 6 0 -3.422679 -0.232984 -1.772409 18 6 0 2.645159 -0.978012 1.082927 19 6 0 -5.275447 -0.939929 0.183831 20 6 0 -4.760322 -0.388436 -2.123519 21 6 0 -3.225102 2.461885 1.316270 22 6 0 2.398285 -1.257588 2.404487 23 6 0 -5.667546 -0.739282 -1.133400 24 6 0 3.930253 -0.573914 0.500099 25 6 0 -2.810309 3.580030 -0.396374 26 6 0 5.129167 -0.655877 1.223944 27 6 0 3.962945 -0.088715 -0.816007 28 6 0 6.328591 -0.255238 0.657050 29 6 0 5.157630 0.313148 -1.393414 30 6 0 6.348404 0.233665 -0.657668 31 6 0 7.583532 0.646743 -1.246544 32 1 0 -1.543338 -2.020636 1.053524 33 1 0 -0.298601 1.051322 1.156138 34 1 0 -1.723736 0.385134 1.987494 35 1 0 -0.125570 -2.143527 -1.657492 36 1 0 -1.792203 -2.676844 -1.352155 37 1 0 -0.433345 -3.525593 -0.587620 38 1 0 -0.968633 1.203499 -1.299707 39 1 0 -2.689897 0.035162 -2.525502 40 1 0 -5.988764 -1.212161 0.953034 41 1 0 -5.102126 -0.241733 -3.142308 42 1 0 -3.647402 2.040630 2.217576 43 1 0 3.080206 -1.234548 3.243036 44 1 0 -2.879186 4.322341 -1.179267 45 1 0 5.130935 -1.048437 2.236097 46 1 0 3.033756 -0.031005 -1.373112 47 1 0 7.253816 -0.322665 1.220353 48 1 0 5.177837 0.690841 -2.410769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442748 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559715 4.266599 6.299652 0.000000 5 N 4.998823 3.441240 6.054888 2.947509 0.000000 6 N 2.562494 5.323685 8.682360 3.059183 4.795203 7 N 5.880292 4.572850 6.349317 2.794067 1.350446 8 N 7.090421 4.600802 5.845517 4.737628 2.188837 9 N 9.348664 12.786530 15.666475 9.401976 11.023905 10 C 3.819917 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595663 2.907152 6.364131 2.406750 1.443829 13 C 4.992140 2.373026 4.137077 2.422745 2.827263 14 C 3.952125 4.149414 6.400368 2.815655 4.995524 15 C 1.750865 4.153214 7.826035 2.989775 4.285002 16 C 5.223335 1.355221 3.593833 3.736430 3.318722 17 C 6.226161 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238440 9.935471 4.302286 5.609712 19 C 6.538955 2.339440 2.347034 4.867559 4.347734 20 C 7.382440 4.115813 2.357923 4.138551 4.572966 21 C 5.876641 3.473829 5.731814 4.168591 1.341998 22 C 1.713969 5.994546 10.128738 5.049540 5.792120 23 C 7.491778 3.597001 1.341043 4.996301 4.861072 24 C 3.977936 7.602623 11.069882 5.075484 6.561576 25 C 7.021419 5.090712 6.192245 3.991887 2.086369 26 C 4.708572 8.707210 12.385315 6.452549 7.717471 27 C 4.964608 7.998725 10.972960 4.763783 6.602193 28 C 6.082429 9.971763 13.471556 7.362475 8.728383 29 C 6.284086 9.357182 12.179869 5.931389 7.756028 30 C 6.762600 10.267210 13.381585 7.142125 8.748567 31 C 8.187966 11.652179 14.628423 8.364026 9.983895 32 H 2.799622 2.381622 6.073994 3.308868 4.055260 33 H 3.260598 3.879935 7.413525 2.557238 2.075300 34 H 3.274417 2.286754 6.393146 3.354398 2.058640 35 H 4.394225 4.989212 6.953534 2.516415 5.171826 36 H 4.824111 3.972145 5.470342 3.102526 5.121577 37 H 3.893250 4.674583 7.092397 3.844132 5.910813 38 H 5.154299 4.562742 6.351211 0.976446 2.469631 39 H 6.420030 4.494167 4.502894 2.327446 3.853970 40 H 6.955487 2.578363 2.609984 5.840426 5.031968 41 H 8.335922 5.200134 2.599297 4.761566 5.390488 42 H 5.764212 3.041654 5.746415 4.830853 2.129372 43 H 2.451574 6.802575 11.089160 6.083433 6.594742 44 H 7.967118 6.092791 6.628310 4.585797 3.127419 45 H 4.443004 8.699253 12.642758 6.964583 7.987417 46 H 4.885010 7.359800 10.033391 3.818022 5.915146 47 H 6.789381 10.842271 14.475492 8.408985 9.652562 48 H 7.107213 9.822871 12.280791 6.081730 8.045086 6 7 8 9 10 6 N 0.000000 7 N 5.102240 0.000000 8 N 6.962402 2.256502 0.000000 9 N 7.600458 10.645714 12.752785 0.000000 10 C 3.180956 2.946543 4.380331 10.280597 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540588 2.417661 3.596303 10.323275 1.549594 13 C 4.625189 3.312599 4.120131 11.713263 1.531712 14 C 3.005895 5.362753 6.863181 10.067511 2.545410 15 C 1.296058 4.891706 6.454524 8.858748 2.527377 16 C 5.493762 4.140317 4.272345 12.835253 2.571047 17 C 5.436957 3.610971 4.434614 12.073204 2.543502 18 C 1.375158 5.966422 7.766616 6.859905 4.372917 19 C 6.825798 5.033744 4.722793 14.126716 3.861158 20 C 6.779370 4.596361 4.870403 13.425550 3.838605 21 C 6.037739 2.199206 1.322319 12.288483 3.504495 22 C 2.313810 6.415877 7.923597 7.771488 4.749074 23 C 7.357188 5.201340 4.986105 14.372409 4.327629 24 C 2.446966 6.678409 8.638366 5.392420 5.468735 25 C 6.415059 1.323830 1.353053 11.766570 4.038156 26 C 3.732531 7.885350 9.764856 4.832320 6.769550 27 C 2.823297 6.441313 8.571839 4.834790 5.501997 28 C 4.867137 8.735524 10.697479 3.509378 7.859321 29 C 4.207353 7.452533 9.616677 3.511854 6.793295 30 C 5.060503 8.545280 10.632853 2.592412 7.873152 31 C 6.455622 9.673752 11.778243 1.163095 9.187882 32 H 3.327578 4.928612 5.928365 10.927304 2.141985 33 H 2.959972 2.712983 4.211601 9.343081 2.162661 34 H 3.980180 3.297977 3.919007 10.976813 2.202735 35 H 2.758119 5.284293 7.046029 9.258788 2.814123 36 H 4.037987 5.455405 6.747178 11.013838 2.760630 37 H 3.259197 6.373848 7.828245 10.150139 3.496690 38 H 3.739732 1.953634 4.042725 9.569624 1.929140 39 H 5.192913 3.525427 4.780522 11.346986 2.703412 40 H 7.570204 5.852695 5.241097 14.983367 4.725388 41 H 7.517177 5.193808 5.485486 13.818745 4.710446 42 H 6.369779 3.226827 2.152147 12.899183 3.902477 43 H 3.357138 7.250619 8.661663 7.742302 5.762668 44 H 7.132245 2.102471 2.148144 11.956866 4.873165 45 H 4.091623 8.320708 10.051236 5.636787 7.076575 46 H 2.444202 5.663586 7.849817 5.658016 4.701771 47 H 5.835124 9.702614 11.605960 3.487271 8.848398 48 H 4.841721 7.568945 9.783945 3.491764 7.113574 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482001 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371763 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396942 5.990150 5.387963 22 C 3.912727 4.484231 6.145718 4.781233 2.437344 23 C 5.070392 5.069189 2.796047 5.194129 6.515619 24 C 4.920591 5.483936 6.970592 5.317218 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132841 26 C 6.151600 6.644086 8.278203 6.580346 4.721846 27 C 5.190711 5.701141 6.951214 5.363724 4.109382 28 C 7.339793 7.762500 9.368956 7.652162 5.968763 29 C 6.551825 6.969474 8.214741 6.629824 5.495022 30 C 7.515408 7.907678 9.344761 7.677377 6.295498 31 C 8.888672 9.227585 10.637521 8.981044 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176903 2.610199 34 H 2.741754 1.088957 2.866750 4.219558 3.051481 35 H 2.160799 4.173320 3.534676 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610795 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701961 6.235200 5.548601 43 H 4.950111 5.345789 7.143920 5.831276 3.498589 44 H 6.420019 4.446006 4.796294 7.181277 6.979340 45 H 6.339332 6.843917 8.563875 6.879208 4.850099 46 H 4.531410 5.076789 6.085977 4.612416 3.697333 47 H 8.283443 8.680551 10.363704 8.624429 6.868944 48 H 7.015919 7.390508 8.451713 6.966328 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417146 4.103815 6.807886 4.130215 4.723703 22 C 6.633714 7.237396 1.373183 7.994898 8.514924 23 C 2.370803 2.388325 8.606402 1.388920 1.387978 24 C 7.865155 7.703644 1.467805 9.218401 9.079861 25 C 4.582542 4.099701 7.261282 5.181079 4.747031 26 C 9.092606 9.071441 2.508776 10.460331 10.444091 27 C 8.030584 7.448688 2.476563 9.331245 8.825804 28 C 10.275563 10.049379 3.777756 11.633849 11.432991 29 C 9.344922 8.606021 3.756578 10.625771 9.969506 30 C 10.392742 9.845530 4.267535 11.713213 11.222278 31 C 11.731303 11.053829 5.696823 13.035216 12.418189 32 H 2.754045 3.835821 4.316415 3.981574 4.806940 33 H 4.122584 4.470536 3.576210 5.447885 5.721539 34 H 2.914149 4.171972 4.665153 4.198053 5.169110 35 H 4.575887 3.812389 4.067587 5.600032 4.977797 36 H 3.399733 2.967746 5.339086 4.184390 3.826427 37 H 4.577054 4.602294 4.331060 5.543171 5.560888 38 H 3.984041 2.882581 4.847208 5.034264 4.194023 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084566 42 H 3.320363 4.597804 7.070781 3.958583 5.097455 43 H 7.550588 8.273169 2.218366 8.902948 9.538852 44 H 5.463952 4.625817 7.983085 5.940672 5.159622 45 H 9.235524 9.481424 2.741139 10.607373 10.829535 46 H 7.247077 6.471923 2.660819 8.502533 7.838273 47 H 11.219619 11.088382 4.657047 12.587209 12.470980 48 H 9.670080 8.673513 4.626602 10.893233 10.000718 21 22 23 24 25 21 C 0.000000 22 C 6.829435 0.000000 23 C 4.713161 8.822863 0.000000 24 C 7.815454 2.537918 9.737218 0.000000 25 C 2.086972 7.640473 5.231010 7.968318 0.000000 26 C 8.917555 3.035368 11.051382 1.402877 9.143502 27 C 7.919608 3.766432 9.657656 1.403077 7.714451 28 C 9.954414 4.416508 12.138670 2.424502 9.966868 29 C 9.068057 4.950278 10.879322 2.424609 8.669179 30 C 10.025638 5.215752 12.064659 2.800011 9.754407 31 C 11.255635 6.621426 13.323848 4.229328 10.833231 32 H 4.794827 4.236005 4.840826 5.688540 5.922406 33 H 3.252651 3.763328 6.105228 4.577662 3.887588 34 H 2.649063 4.456846 5.153439 5.924501 4.131686 35 H 6.297633 4.863580 5.741087 4.854749 6.446500 36 H 5.964917 5.804037 4.338235 6.371787 6.410814 37 H 6.875216 4.702625 5.954684 5.379269 7.495093 38 H 3.676754 5.578004 5.087419 5.513400 3.139376 39 H 4.575439 7.201778 3.376996 7.304220 4.136880 40 H 4.611765 8.511837 2.163332 9.949844 5.906655 41 H 5.541812 9.383766 2.145451 9.744811 5.234353 42 H 1.080808 6.889376 4.799784 8.197952 3.146937 43 H 7.558634 1.081069 9.793959 2.946645 8.433483 44 H 3.131877 8.475293 5.779020 8.553481 1.081059 45 H 9.109984 2.745811 11.316195 2.163445 9.561170 46 H 7.254004 4.022262 8.733371 2.146481 6.938781 47 H 10.843000 5.084529 13.140598 3.409980 10.914736 48 H 9.361453 5.891433 11.013594 3.410165 8.730159 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812778 6.127530 8.077195 7.505800 8.383892 33 H 5.690325 4.832165 6.773172 6.067585 6.938381 34 H 6.973450 6.357869 8.186582 7.667394 8.495839 35 H 6.174791 4.652559 7.111886 5.832426 6.968717 36 H 7.656760 6.333056 8.709097 7.565841 8.673111 37 H 6.516025 5.584949 7.613685 6.829659 7.754292 38 H 6.856330 5.120961 7.694561 6.191333 7.408901 39 H 8.699060 6.870082 9.567972 7.933637 9.231419 40 H 11.135135 10.169963 12.358015 11.492366 12.525593 41 H 11.131713 9.360054 12.045604 10.422530 11.726639 42 H 9.235075 8.464875 10.355031 9.672230 10.556907 43 H 2.934252 4.309060 4.265955 5.311095 5.296438 44 H 9.730971 8.148873 10.445546 8.983869 10.106322 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250127 3.316146 0.000000 34 H 9.856606 2.587001 1.779317 0.000000 35 H 8.208821 3.061826 4.260695 4.715315 0.000000 36 H 9.947954 2.505960 4.735146 4.531408 1.776324 37 H 9.061616 2.488038 4.899693 4.856965 1.774671 38 H 8.570433 4.032745 2.550152 3.470676 3.470065 39 H 10.370782 4.283729 4.506147 4.628508 3.475040 40 H 13.874468 4.519462 6.127198 4.670323 6.485317 41 H 12.857264 5.782255 6.574380 6.174249 5.530607 42 H 11.835409 4.719744 3.649636 2.548351 6.702732 43 H 6.631404 5.175814 4.582213 5.222798 5.926080 44 H 11.089771 6.855888 4.776306 5.183149 7.044044 45 H 4.584501 6.847596 5.920740 7.007385 6.632504 46 H 4.601720 5.549504 4.321243 5.839570 3.811163 47 H 2.670963 8.961075 7.676651 9.038027 8.127292 48 H 2.672963 8.032910 6.545545 8.189621 6.060297 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088297 4.639654 2.414609 0.000000 40 H 5.007027 6.211945 6.009323 4.953640 0.000000 41 H 4.482187 6.253614 4.750751 2.505188 4.301126 42 H 6.199944 7.012996 4.499763 5.237891 4.202581 43 H 6.851013 5.680480 6.555431 8.257257 9.353653 44 H 7.085197 8.241495 3.659494 4.497564 6.696782 45 H 7.965997 6.713486 7.401206 9.220219 11.194675 46 H 5.503707 4.984971 4.189093 5.838886 9.392122 47 H 9.694866 8.521735 8.734331 10.631882 13.275112 48 H 7.813030 7.251728 6.267086 7.895842 11.816496 41 42 43 44 45 41 H 0.000000 42 H 6.004477 0.000000 43 H 10.426354 7.552421 0.000000 44 H 5.442955 4.163520 9.270929 0.000000 45 H 11.588509 9.306013 2.292172 10.230934 0.000000 46 H 8.328688 7.862733 4.770691 7.345208 4.296478 47 H 13.103766 11.198936 4.726711 11.402280 2.462743 48 H 10.348067 10.056259 6.330299 8.923005 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864514 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993810023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450326055 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 2810 2463. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 1 cycles NFock= 1 Conv=0.97D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000186 -0.000000804 -0.000000558 2 9 0.000000166 -0.000000183 0.000000168 3 9 -0.000000380 0.000000887 0.000000757 4 8 -0.000000184 0.000000441 0.000000206 5 7 0.000000288 0.000000083 0.000000624 6 7 -0.000000098 -0.000000225 -0.000000366 7 7 0.000000037 0.000000084 0.000001274 8 7 0.000000202 0.000000309 0.000001434 9 7 -0.000000165 -0.000000174 -0.000000957 10 6 -0.000000092 0.000000133 0.000000207 11 6 -0.000000054 -0.000000007 -0.000000187 12 6 0.000000198 -0.000000068 0.000000459 13 6 -0.000000214 0.000000288 0.000000276 14 6 -0.000000312 0.000000279 -0.000000543 15 6 0.000000082 -0.000000262 -0.000000509 16 6 0.000000174 0.000000177 0.000000346 17 6 -0.000000129 0.000000693 0.000000617 18 6 0.000000128 -0.000000485 -0.000000760 19 6 0.000000019 0.000000341 0.000000613 20 6 -0.000000282 0.000000921 0.000000525 21 6 0.000000653 -0.000000386 0.000001196 22 6 0.000000308 -0.000000805 -0.000000676 23 6 -0.000000187 0.000000714 0.000000662 24 6 -0.000000037 -0.000000440 -0.000000760 25 6 0.000000387 0.000000231 0.000001235 26 6 0.000000123 -0.000000781 -0.000000915 27 6 -0.000000099 -0.000000065 -0.000000532 28 6 0.000000140 -0.000000703 -0.000000968 29 6 -0.000000249 0.000000004 -0.000000619 30 6 -0.000000120 -0.000000325 -0.000000837 31 6 -0.000000063 -0.000000264 -0.000000929 32 1 0.000000041 -0.000000161 -0.000000332 33 1 0.000000185 -0.000000318 0.000000336 34 1 0.000000352 -0.000000381 0.000000325 35 1 -0.000000401 0.000000417 -0.000000528 36 1 -0.000000366 0.000000477 -0.000000429 37 1 -0.000000344 0.000000177 -0.000000862 38 1 -0.000000050 0.000000343 0.000000441 39 1 -0.000000388 0.000000842 0.000000412 40 1 0.000000031 0.000000191 0.000000560 41 1 -0.000000479 0.000001199 0.000000666 42 1 0.000000437 -0.000000310 0.000001116 43 1 0.000000415 -0.000001099 -0.000000707 44 1 0.000000144 0.000000552 0.000001551 45 1 0.000000261 -0.000001028 -0.000000985 46 1 -0.000000159 0.000000140 -0.000000402 47 1 0.000000172 -0.000000907 -0.000001116 48 1 -0.000000277 0.000000256 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001551 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000066 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= 2.46D-11 DEPred=-5.00D-12 R=-4.91D+00 Trust test=-4.91D+00 RLast= 5.98D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-9.65016913D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61090 0.38910 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 -0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 -0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 -0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 -0.00000 -0.00000 0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 -0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 -0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 -0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 -0.00000 0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 -0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 -0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 -0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 -0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 -0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 -0.00000 0.00000 0.00000 2.59494 R33 2.77375 -0.00000 -0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 0.00000 -0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 -0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 -0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 -0.00000 0.00000 0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 -0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 -0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 -0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 -0.00000 0.00000 0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 -0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 -0.00000 -0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 -0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 -0.00000 0.00000 0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 -0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 -0.00000 0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 -0.00000 0.00000 0.00000 1.91841 A22 1.90278 0.00000 -0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 -0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 -0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 -0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 -0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 -0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 -0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 -0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 -0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 -0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 -0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 0.00000 -0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 -0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 -0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 -0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 -0.00000 0.00000 2.11033 A59 2.25076 0.00000 -0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 -0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 -0.00000 -0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 -0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 0.00000 -0.00000 0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 -0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 -0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 -0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 -0.00000 -0.00000 0.00000 0.00000 2.10450 A75 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 -0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 -0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 -0.00000 0.00000 0.00000 2.09596 A84 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 -0.00000 0.00000 0.00000 3.14090 D1 0.00526 -0.00000 -0.00000 0.00000 0.00000 0.00526 D2 -3.12072 -0.00000 -0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 -0.00000 -0.00000 -0.00000 3.12487 D5 -2.84284 -0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 -0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 0.00000 -0.00000 0.00000 0.00000 -1.01686 D11 1.05958 -0.00000 -0.00000 0.00000 0.00000 1.05958 D12 3.12965 0.00000 -0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 -0.00000 0.00000 0.00000 1.93617 D14 -2.27057 -0.00000 -0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 0.00000 -0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 0.00000 -0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12614 D24 -0.00321 0.00000 -0.00000 0.00000 0.00000 -0.00321 D25 3.13082 0.00000 -0.00000 0.00000 0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 -0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 -0.00000 -0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 -0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 0.00000 0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 -0.00000 -0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 -0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 -0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 -0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 -0.00000 -0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 -0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 -0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 -0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 -0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 0.00000 -0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 0.00000 -0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 -0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 -0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 -0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 -0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 -0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 -0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 -0.00000 -0.00000 1.88658 D64 -1.23760 0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23445 0.00000 0.00000 -0.00000 -0.00000 -2.23445 D66 0.92455 0.00000 0.00000 -0.00000 -0.00000 0.92455 D67 -0.14731 0.00000 0.00000 -0.00000 -0.00000 -0.14731 D68 3.01169 0.00000 0.00000 -0.00000 -0.00000 3.01169 D69 -0.00364 0.00000 -0.00000 0.00000 0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 -0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 -0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 -0.00000 0.00000 0.00000 3.13659 D78 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 -0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 -0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 -0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12871 -0.00000 -0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95820 0.00000 0.00000 0.00000 0.00000 -2.95820 D90 0.18625 0.00000 0.00000 0.00000 0.00000 0.18625 D91 0.20055 0.00000 0.00000 0.00000 0.00000 0.20055 D92 -2.93818 0.00000 0.00000 0.00000 0.00000 -2.93818 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 -0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 -0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 0.00000 0.00000 -0.00000 -0.00000 0.02616 D103 0.00902 -0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 -0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 -0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 -0.00000 -0.00000 0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 -0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 -0.00000 0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12314 0.00000 -0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 -0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 -0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 -0.00000 -0.00000 0.00000 0.00000 -3.14056 D119 3.13297 -0.00000 -0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 -0.00000 0.00000 0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.317251D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748109 -1.666343 2.622485 2 9 0 -3.555398 -0.966404 1.769297 3 9 0 -6.962338 -0.892115 -1.447330 4 8 0 -0.771059 0.250102 -1.225938 5 7 0 -2.107287 1.983598 0.748219 6 7 0 1.548476 -1.080827 0.259657 7 7 0 -1.831400 2.689220 -0.369675 8 7 0 -3.692634 3.487780 0.625269 9 7 0 8.589017 0.983231 -1.724631 10 6 0 -1.492579 -0.226754 -0.115883 11 6 0 -0.878226 -1.597556 0.293015 12 6 0 -1.353532 0.788755 1.046291 13 6 0 -2.971504 -0.419544 -0.464816 14 6 0 -0.803507 -2.546904 -0.904042 15 6 0 0.481440 -1.427267 0.908641 16 6 0 -3.932298 -0.775420 0.481627 17 6 0 -3.422678 -0.232984 -1.772410 18 6 0 2.645159 -0.978010 1.082927 19 6 0 -5.275447 -0.939933 0.183829 20 6 0 -4.760321 -0.388437 -2.123520 21 6 0 -3.225105 2.461886 1.316272 22 6 0 2.398285 -1.257584 2.404488 23 6 0 -5.667545 -0.739285 -1.133403 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810312 3.580031 -0.396372 26 6 0 5.129169 -0.655879 1.223943 27 6 0 3.962946 -0.088714 -0.816008 28 6 0 6.328592 -0.255242 0.657049 29 6 0 5.157632 0.313147 -1.393415 30 6 0 6.348405 0.233661 -0.657670 31 6 0 7.583534 0.646737 -1.246545 32 1 0 -1.543337 -2.020635 1.053525 33 1 0 -0.298604 1.051324 1.156141 34 1 0 -1.723739 0.385135 1.987495 35 1 0 -0.125569 -2.143524 -1.657492 36 1 0 -1.792202 -2.676843 -1.352154 37 1 0 -0.433343 -3.525590 -0.587620 38 1 0 -0.968634 1.203501 -1.299705 39 1 0 -2.689897 0.035163 -2.525502 40 1 0 -5.988764 -1.212166 0.953032 41 1 0 -5.102125 -0.241734 -3.142309 42 1 0 -3.647404 2.040630 2.217578 43 1 0 3.080206 -1.234543 3.243036 44 1 0 -2.879190 4.322342 -1.179265 45 1 0 5.130936 -1.048440 2.236096 46 1 0 3.033757 -0.031002 -1.373112 47 1 0 7.253818 -0.322671 1.220351 48 1 0 5.177839 0.690840 -2.410770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442748 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559714 4.266599 6.299652 0.000000 5 N 4.998823 3.441241 6.054889 2.947509 0.000000 6 N 2.562494 5.323686 8.682359 3.059184 4.795205 7 N 5.880291 4.572851 6.349318 2.794066 1.350446 8 N 7.090420 4.600804 5.845521 4.737629 2.188837 9 N 9.348664 12.786533 15.666476 9.401978 11.023913 10 C 3.819916 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595663 2.907152 6.364132 2.406750 1.443829 13 C 4.992140 2.373025 4.137077 2.422745 2.827263 14 C 3.952125 4.149413 6.400366 2.815655 4.995524 15 C 1.750866 4.153214 7.826035 2.989774 4.285003 16 C 5.223335 1.355221 3.593833 3.736430 3.318722 17 C 6.226161 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238441 9.935471 4.302286 5.609715 19 C 6.538956 2.339440 2.347034 4.867560 4.347735 20 C 7.382439 4.115813 2.357923 4.138551 4.572967 21 C 5.876640 3.473831 5.731817 4.168592 1.341998 22 C 1.713969 5.994547 10.128738 5.049539 5.792121 23 C 7.491778 3.597001 1.341043 4.996301 4.861073 24 C 3.977936 7.602624 11.069882 5.075485 6.561580 25 C 7.021418 5.090713 6.192247 3.991887 2.086369 26 C 4.708572 8.707211 12.385315 6.452550 7.717476 27 C 4.964608 7.998727 10.972960 4.763784 6.602198 28 C 6.082429 9.971765 13.471557 7.362476 8.728389 29 C 6.284086 9.357184 12.179870 5.931391 7.756033 30 C 6.762600 10.267212 13.381585 7.142126 8.748574 31 C 8.187966 11.652182 14.628424 8.364028 9.983902 32 H 2.799622 2.381621 6.073994 3.308868 4.055259 33 H 3.260596 3.879935 7.413526 2.557238 2.075300 34 H 3.274417 2.286754 6.393146 3.354398 2.058640 35 H 4.394226 4.989210 6.953531 2.516415 5.171827 36 H 4.824111 3.972143 5.470339 3.102527 5.121577 37 H 3.893251 4.674582 7.092395 3.844132 5.910813 38 H 5.154298 4.562742 6.351211 0.976446 2.469631 39 H 6.420030 4.494167 4.502894 2.327446 3.853970 40 H 6.955487 2.578363 2.609984 5.840426 5.031969 41 H 8.335922 5.200134 2.599297 4.761566 5.390488 42 H 5.764212 3.041657 5.746419 4.830854 2.129372 43 H 2.451574 6.802576 11.089161 6.083432 6.594743 44 H 7.967117 6.092792 6.628312 4.585797 3.127419 45 H 4.443003 8.699254 12.642758 6.964584 7.987422 46 H 4.885010 7.359801 10.033391 3.818024 5.915150 47 H 6.789381 10.842273 14.475492 8.408986 9.652568 48 H 7.107213 9.822874 12.280792 6.081732 8.045092 6 7 8 9 10 6 N 0.000000 7 N 5.102242 0.000000 8 N 6.962404 2.256502 0.000000 9 N 7.600458 10.645722 12.752794 0.000000 10 C 3.180957 2.946543 4.380332 10.280599 0.000000 11 C 2.481331 4.441187 5.821677 10.017987 1.556832 12 C 3.540590 2.417661 3.596303 10.323281 1.549594 13 C 4.625189 3.312599 4.120133 11.713265 1.531712 14 C 3.005895 5.362752 6.863182 10.067509 2.545410 15 C 1.296058 4.891707 6.454525 8.858749 2.527378 16 C 5.493763 4.140317 4.272347 12.835255 2.571047 17 C 5.436957 3.610971 4.434617 12.073205 2.543502 18 C 1.375158 5.966424 7.766618 6.859905 4.372918 19 C 6.825798 5.033744 4.722797 14.126717 3.861158 20 C 6.779370 4.596361 4.870406 13.425551 3.838605 21 C 6.037741 2.199206 1.322319 12.288490 3.504496 22 C 2.313810 6.415877 7.923597 7.771488 4.749074 23 C 7.357188 5.201340 4.986109 14.372410 4.327629 24 C 2.446966 6.678413 8.638370 5.392420 5.468736 25 C 6.415061 1.323830 1.353053 11.766578 4.038156 26 C 3.732531 7.885355 9.764861 4.832320 6.769551 27 C 2.823298 6.441318 8.571843 4.834790 5.501999 28 C 4.867137 8.735530 10.697485 3.509378 7.859323 29 C 4.207353 7.452538 9.616682 3.511855 6.793297 30 C 5.060503 8.545287 10.632859 2.592412 7.873154 31 C 6.455622 9.673760 11.778250 1.163095 9.187885 32 H 3.327577 4.928612 5.928365 10.927304 2.141985 33 H 2.959975 2.712984 4.211601 9.343088 2.162661 34 H 3.980183 3.297977 3.919007 10.976818 2.202735 35 H 2.758118 5.284293 7.046030 9.258786 2.814122 36 H 4.037986 5.455405 6.747179 11.013837 2.760630 37 H 3.259195 6.373848 7.828246 10.150136 3.496690 38 H 3.739734 1.953633 4.042726 9.569628 1.929140 39 H 5.192913 3.525426 4.780523 11.346988 2.703412 40 H 7.570204 5.852695 5.241101 14.983369 4.725388 41 H 7.517176 5.193808 5.485489 13.818745 4.710446 42 H 6.369781 3.226828 2.152147 12.899190 3.902479 43 H 3.357138 7.250619 8.661663 7.742302 5.762668 44 H 7.132247 2.102471 2.148144 11.956875 4.873165 45 H 4.091623 8.320713 10.051241 5.636787 7.076576 46 H 2.444203 5.663590 7.849821 5.658017 4.701772 47 H 5.835123 9.702621 11.605967 3.487271 8.848400 48 H 4.841721 7.568951 9.783951 3.491764 7.113576 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168412 3.068473 1.394822 3.853254 4.482001 17 C 3.549967 3.642854 1.395766 3.601159 4.884311 18 C 3.663611 4.371766 5.852718 4.278174 2.216729 19 C 4.447464 4.371912 2.449428 4.874840 5.822766 20 C 4.729933 4.799968 2.439699 4.669313 6.144041 21 C 4.799371 2.524884 3.396944 5.990151 5.387964 22 C 3.912727 4.484232 6.145719 4.781233 2.437344 23 C 5.070391 5.069189 2.796047 5.194127 6.515619 24 C 4.920591 5.483939 6.970593 5.317217 3.576232 25 C 5.569167 3.463338 4.003408 6.467174 6.132841 26 C 6.151599 6.644091 8.278204 6.580345 4.721846 27 C 5.190711 5.701145 6.951215 5.363723 4.109382 28 C 7.339793 7.762504 9.368958 7.652161 5.968763 29 C 6.551825 6.969478 8.214742 6.629823 5.495023 30 C 7.515408 7.907683 9.344763 7.677376 6.295498 31 C 8.888672 9.227591 10.637523 8.981042 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092649 3.454758 4.176904 2.610199 34 H 2.741755 1.088957 2.866750 4.219558 3.051482 35 H 2.160799 4.173320 3.534675 1.090872 2.732494 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585341 4.897900 40 H 5.167372 5.049530 3.426718 5.667198 6.473931 41 H 5.610795 5.714737 3.426387 5.366727 6.999421 42 H 4.960714 2.863730 3.701964 6.235201 5.548602 43 H 4.950111 5.345789 7.143920 5.831276 3.498589 44 H 6.420019 4.446006 4.796295 7.181278 6.979341 45 H 6.339332 6.843921 8.563876 6.879206 4.850098 46 H 4.531411 5.076792 6.085978 4.612416 3.697333 47 H 8.283443 8.680556 10.363706 8.624427 6.868944 48 H 7.015920 7.390512 8.451715 6.966327 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417149 4.103817 6.807888 4.130218 4.723706 22 C 6.633714 7.237396 1.373183 7.994898 8.514924 23 C 2.370803 2.388325 8.606402 1.388920 1.387978 24 C 7.865156 7.703645 1.467805 9.218402 9.079861 25 C 4.582543 4.099702 7.261284 5.181081 4.747032 26 C 9.092607 9.071441 2.508776 10.460332 10.444091 27 C 8.030586 7.448689 2.476563 9.331246 8.825804 28 C 10.275565 10.049380 3.777756 11.633850 11.432992 29 C 9.344923 8.606022 3.756578 10.625772 9.969507 30 C 10.392743 9.845531 4.267535 11.713214 11.222278 31 C 11.731305 11.053830 5.696823 13.035217 12.418190 32 H 2.754045 3.835821 4.316415 3.981574 4.806940 33 H 4.122584 4.470536 3.576213 5.447886 5.721539 34 H 2.914149 4.171972 4.665156 4.198053 5.169110 35 H 4.575885 3.812387 4.067586 5.600030 4.977795 36 H 3.399731 2.967745 5.339085 4.184387 3.826426 37 H 4.577053 4.602294 4.331059 5.543169 5.560887 38 H 3.984041 2.882580 4.847209 5.034264 4.194023 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084566 42 H 3.320366 4.597806 7.070783 3.958587 5.097459 43 H 7.550589 8.273169 2.218366 8.902948 9.538852 44 H 5.463952 4.625818 7.983087 5.940673 5.159623 45 H 9.235525 9.481424 2.741139 10.607374 10.829535 46 H 7.247078 6.471923 2.660819 8.502534 7.838273 47 H 11.219621 11.088383 4.657047 12.587211 12.470980 48 H 9.670082 8.673514 4.626602 10.893234 10.000719 21 22 23 24 25 21 C 0.000000 22 C 6.829435 0.000000 23 C 4.713164 8.822864 0.000000 24 C 7.815458 2.537918 9.737218 0.000000 25 C 2.086972 7.640473 5.231012 7.968322 0.000000 26 C 8.917559 3.035368 11.051383 1.402877 9.143507 27 C 7.919612 3.766432 9.657657 1.403077 7.714455 28 C 9.954420 4.416508 12.138670 2.424502 9.966875 29 C 9.068062 4.950278 10.879323 2.424609 8.669185 30 C 10.025643 5.215752 12.064660 2.800011 9.754414 31 C 11.255642 6.621426 13.323849 4.229328 10.833239 32 H 4.794827 4.236005 4.840826 5.688540 5.922406 33 H 3.252650 3.763328 6.105228 4.577666 3.887588 34 H 2.649063 4.456848 5.153439 5.924505 4.131686 35 H 6.297634 4.863580 5.741085 4.854748 6.446500 36 H 5.964918 5.804037 4.338233 6.371786 6.410815 37 H 6.875217 4.702625 5.954682 5.379266 7.495093 38 H 3.676755 5.578004 5.087420 5.513402 3.139376 39 H 4.575441 7.201777 3.376996 7.304220 4.136881 40 H 4.611769 8.511838 2.163332 9.949845 5.906657 41 H 5.541814 9.383766 2.145451 9.744811 5.234354 42 H 1.080808 6.889377 4.799788 8.197956 3.146937 43 H 7.558635 1.081069 9.793960 2.946645 8.433483 44 H 3.131877 8.475293 5.779022 8.553485 1.081059 45 H 9.109988 2.745811 11.316196 2.163445 9.561175 46 H 7.254008 4.022261 8.733372 2.146481 6.938785 47 H 10.843006 5.084529 13.140599 3.409980 10.914743 48 H 9.361459 5.891433 11.013595 3.410165 8.730165 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127530 8.077195 7.505800 8.383892 33 H 5.690330 4.832170 6.773178 6.067590 6.938387 34 H 6.973454 6.357873 8.186587 7.667399 8.495844 35 H 6.174789 4.652558 7.111885 5.832425 6.968716 36 H 7.656758 6.333056 8.709096 7.565840 8.673110 37 H 6.516021 5.584947 7.613682 6.829657 7.754289 38 H 6.856332 5.120964 7.694565 6.191336 7.408905 39 H 8.699061 6.870083 9.567973 7.933637 9.231420 40 H 11.135136 10.169964 12.358016 11.492368 12.525594 41 H 11.131713 9.360054 12.045605 10.422530 11.726640 42 H 9.235080 8.464879 10.355036 9.672235 10.556912 43 H 2.934252 4.309059 4.265955 5.311094 5.296438 44 H 9.730976 8.148877 10.445553 8.983875 10.106329 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250133 3.316145 0.000000 34 H 9.856612 2.587001 1.779317 0.000000 35 H 8.208819 3.061826 4.260695 4.715315 0.000000 36 H 9.947953 2.505960 4.735146 4.531408 1.776323 37 H 9.061612 2.488038 4.899694 4.856965 1.774671 38 H 8.570437 4.032745 2.550152 3.470676 3.470065 39 H 10.370783 4.283730 4.506147 4.628508 3.475039 40 H 13.874470 4.519462 6.127198 4.670323 6.485315 41 H 12.857264 5.782256 6.574381 6.174249 5.530605 42 H 11.835416 4.719745 3.649635 2.548350 6.702734 43 H 6.631404 5.175814 4.582213 5.222799 5.926080 44 H 11.089779 6.855888 4.776306 5.183149 7.044044 45 H 4.584501 6.847595 5.920745 7.007390 6.632502 46 H 4.601720 5.549504 4.321247 5.839574 3.811163 47 H 2.670963 8.961074 7.676657 9.038033 8.127290 48 H 2.672963 8.032910 6.545550 8.189626 6.060296 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088297 4.639654 2.414609 0.000000 40 H 5.007024 6.211943 6.009323 4.953640 0.000000 41 H 4.482186 6.253613 4.750751 2.505188 4.301126 42 H 6.199945 7.012997 4.499764 5.237893 4.202585 43 H 6.851013 5.680480 6.555430 8.257256 9.353654 44 H 7.085197 8.241495 3.659494 4.497564 6.696783 45 H 7.965995 6.713482 7.401208 9.220219 11.194676 46 H 5.503707 4.984970 4.189096 5.838886 9.392123 47 H 9.694864 8.521731 8.734335 10.631883 13.275113 48 H 7.813029 7.251726 6.267090 7.895843 11.816497 41 42 43 44 45 41 H 0.000000 42 H 6.004481 0.000000 43 H 10.426353 7.552421 0.000000 44 H 5.442956 4.163520 9.270929 0.000000 45 H 11.588509 9.306017 2.292173 10.230939 0.000000 46 H 8.328688 7.862737 4.770691 7.345211 4.296477 47 H 13.103766 11.198942 4.726711 11.402287 2.462743 48 H 10.348067 10.056264 6.330299 8.923011 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864514 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991788541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448304672 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3295. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3483 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3295. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3668 241. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000275 -0.000000722 -0.000000518 2 9 0.000000200 -0.000000216 0.000000303 3 9 -0.000000214 0.000000908 0.000000798 4 8 -0.000000129 0.000000313 0.000000174 5 7 0.000000321 -0.000000155 0.000000960 6 7 0.000000031 -0.000000154 -0.000000524 7 7 0.000000210 0.000000264 0.000000836 8 7 0.000000484 0.000000010 0.000001390 9 7 -0.000000149 -0.000000197 -0.000000968 10 6 0.000000014 0.000000126 0.000000159 11 6 -0.000000074 -0.000000010 -0.000000311 12 6 0.000000228 -0.000000237 0.000000392 13 6 -0.000000028 0.000000355 0.000000362 14 6 -0.000000313 0.000000282 -0.000000538 15 6 -0.000000003 -0.000000346 -0.000000396 16 6 -0.000000060 0.000000143 0.000000432 17 6 -0.000000320 0.000000714 0.000000355 18 6 0.000000083 -0.000000492 -0.000000565 19 6 -0.000000049 0.000000348 0.000000488 20 6 -0.000000358 0.000000896 0.000000625 21 6 0.000000240 0.000000045 0.000001080 22 6 0.000000271 -0.000000864 -0.000000686 23 6 -0.000000208 0.000000714 0.000000628 24 6 0.000000027 -0.000000447 -0.000000696 25 6 0.000000077 0.000000389 0.000001499 26 6 0.000000171 -0.000000713 -0.000000894 27 6 -0.000000095 -0.000000097 -0.000000602 28 6 0.000000082 -0.000000641 -0.000000999 29 6 -0.000000117 -0.000000047 -0.000000628 30 6 -0.000000045 -0.000000315 -0.000000841 31 6 -0.000000197 -0.000000287 -0.000000870 32 1 -0.000000007 -0.000000179 -0.000000279 33 1 0.000000300 -0.000000286 0.000000333 34 1 0.000000313 -0.000000419 0.000000386 35 1 -0.000000379 0.000000443 -0.000000538 36 1 -0.000000400 0.000000480 -0.000000436 37 1 -0.000000339 0.000000174 -0.000000844 38 1 -0.000000104 0.000000440 0.000000490 39 1 -0.000000325 0.000000861 0.000000403 40 1 0.000000068 0.000000195 0.000000554 41 1 -0.000000449 0.000001202 0.000000696 42 1 0.000000502 -0.000000335 0.000001079 43 1 0.000000369 -0.000001102 -0.000000773 44 1 0.000000191 0.000000480 0.000001583 45 1 0.000000249 -0.000000984 -0.000000998 46 1 -0.000000201 0.000000114 -0.000000438 47 1 0.000000146 -0.000000876 -0.000001115 48 1 -0.000000289 0.000000225 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001583 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000026 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 Trust test= 0.00D+00 RLast= 8.04D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-7.81449701D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 -0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 -0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 -0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 -0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84285 0.00000 0.00000 0.00000 0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 0.00000 0.00000 -0.00000 -0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 -0.00000 -0.00000 -1.01686 D11 1.05958 0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99482 -0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94014 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23760 D65 -2.23445 -0.00000 0.00000 0.00000 0.00000 -2.23445 D66 0.92455 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14731 -0.00000 0.00000 0.00000 0.00000 -0.14731 D68 3.01169 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 0.00000 0.00000 -0.00000 -0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D89 -2.95820 -0.00000 0.00000 -0.00002 -0.00002 -2.95822 D90 0.18625 -0.00000 0.00000 -0.00002 -0.00002 0.18623 D91 0.20055 -0.00000 0.00000 -0.00002 -0.00002 0.20053 D92 -2.93818 -0.00000 0.00000 -0.00002 -0.00002 -2.93820 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 0.00000 0.00000 -0.00000 -0.00000 0.02616 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00000 -0.00000 -3.11829 D105 3.13128 -0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12314 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.608653D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666355 2.622481 2 9 0 -3.555396 -0.966404 1.769298 3 9 0 -6.962341 -0.892101 -1.447324 4 8 0 -0.771059 0.250098 -1.225940 5 7 0 -2.107281 1.983594 0.748221 6 7 0 1.548475 -1.080831 0.259655 7 7 0 -1.831393 2.689219 -0.369673 8 7 0 -3.692626 3.487778 0.625273 9 7 0 8.589012 0.983244 -1.724627 10 6 0 -1.492578 -0.226757 -0.115885 11 6 0 -0.878227 -1.597561 0.293010 12 6 0 -1.353527 0.788750 1.046290 13 6 0 -2.971504 -0.419544 -0.464816 14 6 0 -0.803509 -2.546907 -0.904048 15 6 0 0.481440 -1.427275 0.908638 16 6 0 -3.932298 -0.775418 0.481628 17 6 0 -3.422679 -0.232981 -1.772409 18 6 0 2.645158 -0.978015 1.082926 19 6 0 -5.275448 -0.939925 0.183832 20 6 0 -4.760324 -0.388430 -2.123518 21 6 0 -3.225098 2.461883 1.316274 22 6 0 2.398284 -1.257594 2.404486 23 6 0 -5.667547 -0.739276 -1.133399 24 6 0 3.930252 -0.573915 0.500099 25 6 0 -2.810305 3.580031 -0.396368 26 6 0 5.129163 -0.655856 1.223951 27 6 0 3.962947 -0.088735 -0.816015 28 6 0 6.328586 -0.255215 0.657058 29 6 0 5.157632 0.313129 -1.393422 30 6 0 6.348402 0.233667 -0.657668 31 6 0 7.583530 0.646746 -1.246543 32 1 0 -1.543339 -2.020640 1.053520 33 1 0 -0.298598 1.051317 1.156138 34 1 0 -1.723733 0.385130 1.987494 35 1 0 -0.125570 -2.143528 -1.657497 36 1 0 -1.792204 -2.676843 -1.352161 37 1 0 -0.433347 -3.525595 -0.587627 38 1 0 -0.968632 1.203498 -1.299706 39 1 0 -2.689898 0.035165 -2.525503 40 1 0 -5.988764 -1.212157 0.953035 41 1 0 -5.102128 -0.241725 -3.142306 42 1 0 -3.647397 2.040626 2.217580 43 1 0 3.080204 -1.234557 3.243035 44 1 0 -2.879183 4.322342 -1.179259 45 1 0 5.130929 -1.048398 2.236111 46 1 0 3.033761 -0.031041 -1.373125 47 1 0 7.253809 -0.322625 1.220368 48 1 0 5.177841 0.690806 -2.410782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752930 4.686091 0.000000 4 O 4.559716 4.266599 6.299651 0.000000 5 N 4.998822 3.441239 6.054887 2.947509 0.000000 6 N 2.562493 5.323684 8.682360 3.059183 4.795200 7 N 5.880292 4.572850 6.349315 2.794067 1.350446 8 N 7.090419 4.600800 5.845514 4.737628 2.188837 9 N 9.348664 12.786528 15.666474 9.401974 11.023900 10 C 3.819917 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121701 6.367329 2.394272 3.813458 12 C 3.595662 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952125 4.149416 6.400370 2.815654 4.995524 15 C 1.750865 4.153213 7.826036 2.989775 4.285001 16 C 5.223334 1.355221 3.593833 3.736430 3.318721 17 C 6.226161 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238438 9.935471 4.302286 5.609709 19 C 6.538954 2.339440 2.347033 4.867559 4.347733 20 C 7.382439 4.115813 2.357923 4.138550 4.572966 21 C 5.876639 3.473827 5.731812 4.168591 1.341998 22 C 1.713969 5.994544 10.128737 5.049540 5.792117 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602621 11.069882 5.075483 6.561571 25 C 7.021418 5.090711 6.192243 3.991887 2.086369 26 C 4.708572 8.707205 12.385314 6.452545 7.717456 27 C 4.964608 7.998727 10.972961 4.763786 6.602200 28 C 6.082430 9.971759 13.471555 7.362471 8.728369 29 C 6.284087 9.357182 12.179870 5.931391 7.756033 30 C 6.762601 10.267208 13.381584 7.142123 8.748562 31 C 8.187966 11.652177 14.628422 8.364024 9.983890 32 H 2.799622 2.381623 6.073994 3.308868 4.055260 33 H 3.260598 3.879935 7.413525 2.557238 2.075300 34 H 3.274415 2.286754 6.393146 3.354398 2.058640 35 H 4.394225 4.989213 6.953537 2.516414 5.171827 36 H 4.824111 3.972148 5.470345 3.102524 5.121578 37 H 3.893250 4.674584 7.092399 3.844132 5.910812 38 H 5.154300 4.562741 6.351210 0.976446 2.469631 39 H 6.420030 4.494167 4.502894 2.327446 3.853970 40 H 6.955485 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599296 4.761566 5.390488 42 H 5.764209 3.041652 5.746413 4.830853 2.129372 43 H 2.451573 6.802572 11.089159 6.083433 6.594739 44 H 7.967117 6.092790 6.628307 4.585797 3.127419 45 H 4.443004 8.699246 12.642757 6.964578 7.987395 46 H 4.885011 7.359804 10.033393 3.818030 5.915164 47 H 6.789381 10.842264 14.475490 8.408979 9.652542 48 H 7.107214 9.822874 12.280793 6.081734 8.045098 6 7 8 9 10 6 N 0.000000 7 N 5.102238 0.000000 8 N 6.962399 2.256502 0.000000 9 N 7.600457 10.645708 12.752779 0.000000 10 C 3.180955 2.946543 4.380331 10.280594 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540585 2.417661 3.596303 10.323270 1.549594 13 C 4.625189 3.312599 4.120131 11.713261 1.531712 14 C 3.005896 5.362753 6.863181 10.067511 2.545410 15 C 1.296058 4.891706 6.454523 8.858748 2.527377 16 C 5.493762 4.140316 4.272343 12.835251 2.571047 17 C 5.436958 3.610971 4.434614 12.073203 2.543502 18 C 1.375158 5.966419 7.766612 6.859905 4.372916 19 C 6.825798 5.033742 4.722791 14.126714 3.861158 20 C 6.779371 4.596360 4.870402 13.425549 3.838605 21 C 6.037736 2.199207 1.322319 12.288476 3.504495 22 C 2.313810 6.415875 7.923594 7.771489 4.749073 23 C 7.357189 5.201339 4.986103 14.372408 4.327629 24 C 2.446966 6.678405 8.638361 5.392420 5.468733 25 C 6.415057 1.323830 1.353053 11.766563 4.038156 26 C 3.732533 7.885335 9.764839 4.832320 6.769545 27 C 2.823295 6.441322 8.571847 4.834790 5.501999 28 C 4.867138 8.735509 10.697462 3.509378 7.859317 29 C 4.207351 7.452539 9.616683 3.511854 6.793296 30 C 5.060503 8.545275 10.632847 2.592412 7.873150 31 C 6.455622 9.673747 11.778237 1.163095 9.187880 32 H 3.327578 4.928612 5.928364 10.927304 2.141985 33 H 2.959968 2.712983 4.211601 9.343076 2.162661 34 H 3.980177 3.297977 3.919007 10.976807 2.202735 35 H 2.758119 5.284294 7.046030 9.258788 2.814123 36 H 4.037988 5.455405 6.747178 11.013838 2.760630 37 H 3.259199 6.373848 7.828245 10.150141 3.496690 38 H 3.739732 1.953634 4.042725 9.569620 1.929140 39 H 5.192914 3.525427 4.780522 11.346986 2.703412 40 H 7.570204 5.852693 5.241094 14.983365 4.725388 41 H 7.517178 5.193807 5.485485 13.818744 4.710446 42 H 6.369776 3.226828 2.152147 12.899177 3.902477 43 H 3.357138 7.250617 8.661660 7.742304 5.762668 44 H 7.132244 2.102471 2.148144 11.956860 4.873165 45 H 4.091627 8.320686 10.051210 5.636786 7.076569 46 H 2.444198 5.663608 7.849838 5.658016 4.701776 47 H 5.835125 9.702594 11.605936 3.487270 8.848393 48 H 4.841718 7.568960 9.783960 3.491764 7.113577 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529638 3.902941 3.069007 0.000000 15 C 1.502228 2.880420 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853258 4.482001 17 C 3.549968 3.642855 1.395766 3.601161 4.884311 18 C 3.663611 4.371760 5.852716 4.278176 2.216729 19 C 4.447465 4.371912 2.449428 4.874844 5.822766 20 C 4.729934 4.799968 2.439699 4.669316 6.144042 21 C 4.799370 2.524884 3.396942 5.990150 5.387962 22 C 3.912727 4.484228 6.145717 4.781234 2.437343 23 C 5.070392 5.069188 2.796047 5.194131 6.515619 24 C 4.920591 5.483931 6.970591 5.317220 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132841 26 C 6.151601 6.644074 8.278200 6.580354 4.721848 27 C 5.190709 5.701145 6.951215 5.363717 4.109381 28 C 7.339794 7.762488 9.368953 7.652169 5.968764 29 C 6.551823 6.969476 8.214741 6.629819 5.495021 30 C 7.515408 7.907674 9.344760 7.677378 6.295498 31 C 8.888671 9.227580 10.637520 8.981044 7.706235 32 H 1.095328 2.815804 2.628404 2.157864 2.114900 33 H 2.845612 1.092650 3.454758 4.176903 2.610198 34 H 2.741754 1.088957 2.866751 4.219558 3.051479 35 H 2.160799 4.173319 3.534678 1.090872 2.732494 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704252 4.013088 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774831 3.728332 39 H 3.727192 3.887349 2.128965 3.585342 4.897901 40 H 5.167374 5.049529 3.426718 5.667203 6.473931 41 H 5.610795 5.714737 3.426387 5.366730 6.999422 42 H 4.960713 2.863730 3.701961 6.235200 5.548600 43 H 4.950110 5.345786 7.143919 5.831276 3.498589 44 H 6.420019 4.446006 4.796294 7.181278 6.979340 45 H 6.339336 6.843900 8.563871 6.879221 4.850102 46 H 4.531406 5.076802 6.085981 4.612402 3.697331 47 H 8.283445 8.680535 10.363700 8.624439 6.868946 48 H 7.015916 7.390515 8.451715 6.966318 6.128703 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607990 6.747345 0.000000 19 C 1.385567 2.785570 7.971563 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417145 4.103815 6.807881 4.130213 4.723703 22 C 6.633712 7.237395 1.373183 7.994896 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865153 7.703644 1.467805 9.218400 9.079861 25 C 4.582540 4.099701 7.261279 5.181077 4.747030 26 C 9.092602 9.071439 2.508776 10.460328 10.444090 27 C 8.030586 7.448690 2.476563 9.331246 8.825805 28 C 10.275560 10.049377 3.777757 11.633846 11.432990 29 C 9.344922 8.606022 3.756578 10.625772 9.969507 30 C 10.392740 9.845529 4.267535 11.713211 11.222277 31 C 11.731301 11.053828 5.696823 13.035214 12.418188 32 H 2.754045 3.835820 4.316415 3.981575 4.806939 33 H 4.122584 4.470536 3.576206 5.447885 5.721539 34 H 2.914149 4.171972 4.665149 4.198053 5.169110 35 H 4.575889 3.812391 4.067588 5.600035 4.977799 36 H 3.399736 2.967747 5.339087 4.184393 3.826429 37 H 4.577055 4.602295 4.331063 5.543173 5.560889 38 H 3.984040 2.882580 4.847207 5.034264 4.194023 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320361 4.597804 7.070776 3.958581 5.097455 43 H 7.550587 8.273169 2.218366 8.902946 9.538851 44 H 5.463950 4.625817 7.983082 5.940670 5.159621 45 H 9.235519 9.481422 2.741140 10.607370 10.829534 46 H 7.247081 6.471926 2.660819 8.502536 7.838276 47 H 11.219615 11.088379 4.657047 12.587205 12.470978 48 H 9.670082 8.673515 4.626602 10.893234 10.000720 21 22 23 24 25 21 C 0.000000 22 C 6.829431 0.000000 23 C 4.713159 8.822862 0.000000 24 C 7.815449 2.537919 9.737218 0.000000 25 C 2.086972 7.640471 5.231009 7.968314 0.000000 26 C 8.917538 3.035367 11.051380 1.402877 9.143485 27 C 7.919615 3.766434 9.657658 1.403077 7.714460 28 C 9.954399 4.416508 12.138668 2.424502 9.966852 29 C 9.068062 4.950280 10.879323 2.424609 8.669186 30 C 10.025632 5.215753 12.064658 2.800011 9.754401 31 C 11.255629 6.621427 13.323847 4.229328 10.833225 32 H 4.794827 4.236005 4.840826 5.688540 5.922406 33 H 3.252651 3.763325 6.105228 4.577656 3.887588 34 H 2.649063 4.456842 5.153439 5.924496 4.131686 35 H 6.297634 4.863581 5.741090 4.854750 6.446500 36 H 5.964917 5.804038 4.338238 6.371788 6.410814 37 H 6.875216 4.702627 5.954686 5.379272 7.495093 38 H 3.676755 5.578004 5.087419 5.513398 3.139377 39 H 4.575440 7.201778 3.376996 7.304220 4.136881 40 H 4.611763 8.511835 2.163332 9.949843 5.906653 41 H 5.541811 9.383766 2.145451 9.744812 5.234352 42 H 1.080808 6.889372 4.799783 8.197946 3.146937 43 H 7.558631 1.081069 9.793958 2.946646 8.433481 44 H 3.131877 8.475291 5.779018 8.553477 1.081059 45 H 9.109959 2.745808 11.316194 2.163446 9.561145 46 H 7.254023 4.022264 8.733374 2.146481 6.938804 47 H 10.842978 5.084528 13.140596 3.409980 10.914713 48 H 9.361466 5.891435 11.013595 3.410165 8.730176 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812780 6.127528 8.077197 7.505799 8.383892 33 H 5.690310 4.832171 6.773158 6.067588 6.938376 34 H 6.973438 6.357872 8.186571 7.667396 8.495834 35 H 6.174798 4.652552 7.111893 5.832420 6.968718 36 H 7.656767 6.333050 8.709103 7.565835 8.673111 37 H 6.516037 5.584941 7.613696 6.829653 7.754294 38 H 6.856322 5.120966 7.694554 6.191337 7.408898 39 H 8.699060 6.870084 9.567971 7.933638 9.231418 40 H 11.135132 10.169964 12.358011 11.492367 12.525591 41 H 11.131713 9.360055 12.045604 10.422530 11.726639 42 H 9.235059 8.464881 10.355016 9.672234 10.556901 43 H 2.934251 4.309063 4.265955 5.311098 5.296440 44 H 9.730954 8.148882 10.445530 8.983877 10.106317 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250121 3.316147 0.000000 34 H 9.856601 2.587002 1.779317 0.000000 35 H 8.208821 3.061826 4.260693 4.715315 0.000000 36 H 9.947954 2.505961 4.735145 4.531409 1.776324 37 H 9.061618 2.488038 4.899693 4.856965 1.774671 38 H 8.570430 4.032744 2.550152 3.470676 3.470064 39 H 10.370781 4.283729 4.506147 4.628509 3.475042 40 H 13.874467 4.519463 6.127197 4.670323 6.485320 41 H 12.857264 5.782255 6.574380 6.174249 5.530610 42 H 11.835403 4.719743 3.649636 2.548351 6.702733 43 H 6.631407 5.175814 4.582211 5.222794 5.926080 44 H 11.089765 6.855888 4.776306 5.183149 7.044044 45 H 4.584501 6.847600 5.920719 7.007368 6.632516 46 H 4.601719 5.549500 4.321260 5.839581 3.811146 47 H 2.670963 8.961077 7.676633 9.038012 8.127301 48 H 2.672963 8.032907 6.545554 8.189628 6.060285 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967124 4.812266 0.000000 39 H 3.088296 4.639654 2.414609 0.000000 40 H 5.007030 6.211947 6.009323 4.953640 0.000000 41 H 4.482189 6.253615 4.750751 2.505188 4.301126 42 H 6.199944 7.012996 4.499763 5.237892 4.202579 43 H 6.851013 5.680481 6.555431 8.257257 9.353650 44 H 7.085197 8.241495 3.659494 4.497565 6.696779 45 H 7.966010 6.713507 7.401195 9.220218 11.194672 46 H 5.503694 4.984952 4.189108 5.838889 9.392125 47 H 9.694875 8.521750 8.734321 10.631880 13.275107 48 H 7.813019 7.251715 6.267095 7.895844 11.816497 41 42 43 44 45 41 H 0.000000 42 H 6.004477 0.000000 43 H 10.426353 7.552416 0.000000 44 H 5.442954 4.163520 9.270927 0.000000 45 H 11.588510 9.305988 2.292166 10.230909 0.000000 46 H 8.328690 7.862750 4.770696 7.345231 4.296478 47 H 13.103765 11.198914 4.726709 11.402256 2.462743 48 H 10.348068 10.056271 6.330304 8.923023 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864514 0.0631489 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4995520884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4452036928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 629. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000295 -0.000000818 -0.000000518 2 9 0.000000201 -0.000000212 0.000000286 3 9 -0.000000279 0.000000887 0.000000774 4 8 -0.000000149 0.000000393 0.000000195 5 7 0.000000174 -0.000000024 0.000000841 6 7 -0.000000070 -0.000000255 -0.000000517 7 7 0.000000231 0.000000256 0.000000996 8 7 0.000000366 0.000000100 0.000001555 9 7 -0.000000209 -0.000000233 -0.000000948 10 6 -0.000000037 0.000000156 0.000000168 11 6 -0.000000041 -0.000000097 -0.000000295 12 6 0.000000225 -0.000000189 0.000000407 13 6 -0.000000089 0.000000325 0.000000341 14 6 -0.000000325 0.000000303 -0.000000526 15 6 0.000000052 -0.000000173 -0.000000439 16 6 0.000000053 0.000000165 0.000000336 17 6 -0.000000262 0.000000718 0.000000451 18 6 0.000000078 -0.000000523 -0.000000627 19 6 -0.000000063 0.000000336 0.000000510 20 6 -0.000000310 0.000000909 0.000000600 21 6 0.000000402 -0.000000123 0.000001145 22 6 0.000000226 -0.000000772 -0.000000621 23 6 -0.000000191 0.000000717 0.000000654 24 6 0.000000092 -0.000000447 -0.000000674 25 6 0.000000239 0.000000224 0.000001290 26 6 0.000000107 -0.000000725 -0.000000891 27 6 -0.000000159 -0.000000110 -0.000000555 28 6 0.000000058 -0.000000706 -0.000000891 29 6 -0.000000226 -0.000000014 -0.000000698 30 6 -0.000000104 -0.000000347 -0.000000806 31 6 0.000000067 -0.000000182 -0.000000984 32 1 0.000000007 -0.000000177 -0.000000289 33 1 0.000000241 -0.000000281 0.000000332 34 1 0.000000326 -0.000000402 0.000000370 35 1 -0.000000392 0.000000431 -0.000000531 36 1 -0.000000380 0.000000480 -0.000000430 37 1 -0.000000341 0.000000173 -0.000000858 38 1 -0.000000074 0.000000402 0.000000463 39 1 -0.000000361 0.000000852 0.000000422 40 1 0.000000061 0.000000185 0.000000567 41 1 -0.000000457 0.000001199 0.000000686 42 1 0.000000492 -0.000000317 0.000001056 43 1 0.000000387 -0.000001100 -0.000000762 44 1 0.000000163 0.000000536 0.000001555 45 1 0.000000259 -0.000001003 -0.000001022 46 1 -0.000000194 0.000000133 -0.000000435 47 1 0.000000192 -0.000000896 -0.000001112 48 1 -0.000000279 0.000000248 -0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001555 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000025 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= 1.86D-11 DEPred=-2.61D-12 R=-7.15D+00 Trust test=-7.15D+00 RLast= 4.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.02004971D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 -0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84285 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 -0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 0.00000 0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94014 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23760 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23445 0.00000 0.00000 0.00000 0.00000 -2.23445 D66 0.92455 -0.00000 0.00000 -0.00000 -0.00000 0.92455 D67 -0.14731 0.00000 0.00000 0.00000 0.00000 -0.14731 D68 3.01169 -0.00000 0.00000 -0.00000 -0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95822 0.00000 0.00000 0.00003 0.00003 -2.95819 D90 0.18623 0.00000 0.00000 0.00003 0.00003 0.18626 D91 0.20053 0.00000 0.00000 0.00003 0.00003 0.20056 D92 -2.93820 0.00000 0.00000 0.00003 0.00003 -2.93817 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02616 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12314 -0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.890635D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748109 -1.666343 2.622486 2 9 0 -3.555397 -0.966401 1.769299 3 9 0 -6.962338 -0.892116 -1.447328 4 8 0 -0.771059 0.250101 -1.225939 5 7 0 -2.107287 1.983598 0.748217 6 7 0 1.548476 -1.080827 0.259658 7 7 0 -1.831399 2.689220 -0.369678 8 7 0 -3.692634 3.487780 0.625264 9 7 0 8.589017 0.983234 -1.724629 10 6 0 -1.492579 -0.226754 -0.115883 11 6 0 -0.878226 -1.597556 0.293016 12 6 0 -1.353532 0.788756 1.046290 13 6 0 -2.971504 -0.419545 -0.464816 14 6 0 -0.803507 -2.546905 -0.904040 15 6 0 0.481441 -1.427267 0.908643 16 6 0 -3.932298 -0.775419 0.481628 17 6 0 -3.422678 -0.232986 -1.772409 18 6 0 2.645160 -0.978010 1.082928 19 6 0 -5.275447 -0.939931 0.183831 20 6 0 -4.760322 -0.388439 -2.123519 21 6 0 -3.225105 2.461887 1.316268 22 6 0 2.398286 -1.257583 2.404489 23 6 0 -5.667545 -0.739286 -1.133401 24 6 0 3.930254 -0.573914 0.500100 25 6 0 -2.810313 3.580030 -0.396377 26 6 0 5.129170 -0.655890 1.223939 27 6 0 3.962944 -0.088703 -0.816003 28 6 0 6.328594 -0.255252 0.657045 29 6 0 5.157630 0.313159 -1.393410 30 6 0 6.348405 0.233662 -0.657669 31 6 0 7.583534 0.646739 -1.246544 32 1 0 -1.543337 -2.020634 1.053527 33 1 0 -0.298603 1.051325 1.156138 34 1 0 -1.723738 0.385137 1.987495 35 1 0 -0.125569 -2.143526 -1.657490 36 1 0 -1.792202 -2.676844 -1.352152 37 1 0 -0.433344 -3.525591 -0.587617 38 1 0 -0.968634 1.203500 -1.299707 39 1 0 -2.689897 0.035160 -2.525503 40 1 0 -5.988763 -1.212163 0.953034 41 1 0 -5.102125 -0.241738 -3.142308 42 1 0 -3.647405 2.040631 2.217574 43 1 0 3.080207 -1.234541 3.243037 44 1 0 -2.879191 4.322340 -1.179270 45 1 0 5.130939 -1.048461 2.236088 46 1 0 3.033754 -0.030984 -1.373105 47 1 0 7.253821 -0.322690 1.220345 48 1 0 5.177836 0.690860 -2.410762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442748 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559715 4.266599 6.299652 0.000000 5 N 4.998824 3.441240 6.054888 2.947509 0.000000 6 N 2.562494 5.323686 8.682359 3.059184 4.795205 7 N 5.880292 4.572850 6.349318 2.794067 1.350446 8 N 7.090421 4.600802 5.845518 4.737628 2.188836 9 N 9.348663 12.786532 15.666476 9.401978 11.023911 10 C 3.819917 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367327 2.394273 3.813458 12 C 3.595664 2.907152 6.364132 2.406750 1.443829 13 C 4.992140 2.373026 4.137077 2.422745 2.827263 14 C 3.952125 4.149413 6.400366 2.815655 4.995524 15 C 1.750866 4.153214 7.826035 2.989775 4.285003 16 C 5.223335 1.355221 3.593833 3.736430 3.318722 17 C 6.226162 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238441 9.935471 4.302286 5.609715 19 C 6.538956 2.339440 2.347034 4.867560 4.347735 20 C 7.382440 4.115813 2.357923 4.138551 4.572967 21 C 5.876641 3.473829 5.731815 4.168591 1.341998 22 C 1.713969 5.994547 10.128738 5.049540 5.792122 23 C 7.491778 3.597001 1.341043 4.996301 4.861072 24 C 3.977936 7.602624 11.069882 5.075485 6.561580 25 C 7.021420 5.090712 6.192246 3.991887 2.086369 26 C 4.708572 8.707212 12.385316 6.452552 7.717482 27 C 4.964607 7.998725 10.972960 4.763782 6.602191 28 C 6.082429 9.971766 13.471557 7.362478 8.728393 29 C 6.284085 9.357182 12.179870 5.931389 7.756027 30 C 6.762600 10.267211 13.381585 7.142126 8.748572 31 C 8.187966 11.652181 14.628424 8.364028 9.983901 32 H 2.799622 2.381622 6.073993 3.308868 4.055259 33 H 3.260599 3.879935 7.413526 2.557238 2.075300 34 H 3.274418 2.286754 6.393146 3.354398 2.058640 35 H 4.394226 4.989211 6.953532 2.516415 5.171826 36 H 4.824111 3.972144 5.470340 3.102526 5.121577 37 H 3.893250 4.674583 7.092395 3.844132 5.910813 38 H 5.154299 4.562742 6.351212 0.976446 2.469631 39 H 6.420030 4.494167 4.502894 2.327446 3.853970 40 H 6.955487 2.578363 2.609984 5.840426 5.031968 41 H 8.335922 5.200134 2.599296 4.761566 5.390488 42 H 5.764213 3.041654 5.746416 4.830853 2.129372 43 H 2.451574 6.802576 11.089161 6.083432 6.594743 44 H 7.967118 6.092791 6.628310 4.585796 3.127419 45 H 4.443004 8.699256 12.642759 6.964587 7.987431 46 H 4.885010 7.359798 10.033390 3.818019 5.915137 47 H 6.789381 10.842274 14.475493 8.408989 9.652575 48 H 7.107213 9.822870 12.280792 6.081729 8.045081 6 7 8 9 10 6 N 0.000000 7 N 5.102242 0.000000 8 N 6.962404 2.256502 0.000000 9 N 7.600458 10.645720 12.752792 0.000000 10 C 3.180957 2.946543 4.380331 10.280599 0.000000 11 C 2.481331 4.441188 5.821676 10.017987 1.556832 12 C 3.540590 2.417661 3.596303 10.323279 1.549594 13 C 4.625189 3.312599 4.120132 11.713265 1.531712 14 C 3.005895 5.362753 6.863181 10.067510 2.545410 15 C 1.296058 4.891707 6.454524 8.858749 2.527378 16 C 5.493763 4.140317 4.272345 12.835255 2.571047 17 C 5.436957 3.610972 4.434615 12.073206 2.543502 18 C 1.375158 5.966424 7.766619 6.859905 4.372918 19 C 6.825798 5.033744 4.722794 14.126717 3.861158 20 C 6.779370 4.596361 4.870404 13.425552 3.838605 21 C 6.037741 2.199207 1.322319 12.288488 3.504496 22 C 2.313810 6.415878 7.923599 7.771488 4.749075 23 C 7.357188 5.201341 4.986106 14.372410 4.327629 24 C 2.446966 6.678413 8.638371 5.392420 5.468736 25 C 6.415061 1.323830 1.353053 11.766576 4.038156 26 C 3.732530 7.885360 9.764868 4.832321 6.769553 27 C 2.823299 6.441311 8.571836 4.834790 5.501996 28 C 4.867137 8.735534 10.697491 3.509378 7.859324 29 C 4.207354 7.452531 9.616675 3.511855 6.793295 30 C 5.060503 8.545285 10.632858 2.592413 7.873154 31 C 6.455622 9.673758 11.778249 1.163095 9.187884 32 H 3.327578 4.928612 5.928364 10.927304 2.141985 33 H 2.959975 2.712983 4.211601 9.343086 2.162661 34 H 3.980182 3.297977 3.919007 10.976816 2.202735 35 H 2.758118 5.284293 7.046029 9.258788 2.814122 36 H 4.037986 5.455405 6.747177 11.013838 2.760630 37 H 3.259195 6.373848 7.828245 10.150137 3.496690 38 H 3.739734 1.953633 4.042725 9.569627 1.929140 39 H 5.192913 3.525427 4.780522 11.346988 2.703412 40 H 7.570204 5.852695 5.241098 14.983368 4.725388 41 H 7.517176 5.193808 5.485487 13.818746 4.710446 42 H 6.369781 3.226828 2.152147 12.899189 3.902478 43 H 3.357138 7.250619 8.661664 7.742301 5.762669 44 H 7.132247 2.102471 2.148144 11.956873 4.873165 45 H 4.091622 8.320723 10.051252 5.636787 7.076578 46 H 2.444205 5.663575 7.849807 5.658017 4.701768 47 H 5.835123 9.702628 11.605976 3.487271 8.848402 48 H 4.841722 7.568939 9.783938 3.491764 7.113573 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482001 17 C 3.549967 3.642855 1.395766 3.601159 4.884311 18 C 3.663611 4.371766 5.852718 4.278174 2.216729 19 C 4.447464 4.371912 2.449428 4.874841 5.822766 20 C 4.729933 4.799968 2.439699 4.669313 6.144041 21 C 4.799370 2.524884 3.396942 5.990150 5.387964 22 C 3.912727 4.484233 6.145719 4.781233 2.437344 23 C 5.070391 5.069189 2.796047 5.194127 6.515618 24 C 4.920590 5.483939 6.970593 5.317217 3.576232 25 C 5.569166 3.463338 4.003407 6.467173 6.132841 26 C 6.151599 6.644094 8.278205 6.580342 4.721846 27 C 5.190712 5.701139 6.951213 5.363727 4.109382 28 C 7.339792 7.762507 9.368959 7.652158 5.968762 29 C 6.551826 6.969473 8.214741 6.629827 5.495023 30 C 7.515408 7.907682 9.344762 7.677376 6.295498 31 C 8.888672 9.227589 10.637523 8.981043 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176904 2.610200 34 H 2.741755 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173320 3.534676 1.090872 2.732494 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887349 2.128965 3.585341 4.897900 40 H 5.167372 5.049529 3.426718 5.667199 6.473931 41 H 5.610795 5.714738 3.426387 5.366727 6.999421 42 H 4.960713 2.863730 3.701962 6.235200 5.548602 43 H 4.950111 5.345790 7.143920 5.831276 3.498589 44 H 6.420019 4.446006 4.796294 7.181277 6.979341 45 H 6.339330 6.843928 8.563878 6.879200 4.850097 46 H 4.531412 5.076782 6.085975 4.612424 3.697334 47 H 8.283442 8.680560 10.363707 8.624424 6.868944 48 H 7.015921 7.390504 8.451713 6.966333 6.128706 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417147 4.103815 6.807889 4.130215 4.723704 22 C 6.633714 7.237396 1.373183 7.994898 8.514924 23 C 2.370803 2.388325 8.606402 1.388920 1.387978 24 C 7.865156 7.703645 1.467805 9.218402 9.079861 25 C 4.582541 4.099701 7.261285 5.181079 4.747031 26 C 9.092608 9.071442 2.508776 10.460333 10.444092 27 C 8.030584 7.448688 2.476562 9.331245 8.825804 28 C 10.275566 10.049381 3.777756 11.633850 11.432993 29 C 9.344922 8.606021 3.756578 10.625771 9.969507 30 C 10.392743 9.845531 4.267535 11.713214 11.222279 31 C 11.731305 11.053830 5.696823 13.035217 12.418190 32 H 2.754045 3.835821 4.316414 3.981574 4.806940 33 H 4.122584 4.470536 3.576214 5.447886 5.721539 34 H 2.914149 4.171972 4.665156 4.198053 5.169110 35 H 4.575886 3.812388 4.067586 5.600031 4.977795 36 H 3.399732 2.967745 5.339085 4.184388 3.826426 37 H 4.577053 4.602293 4.331059 5.543170 5.560886 38 H 3.984041 2.882581 4.847209 5.034264 4.194024 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320363 4.597804 7.070784 3.958584 5.097456 43 H 7.550589 8.273169 2.218366 8.902948 9.538852 44 H 5.463951 4.625817 7.983088 5.940672 5.159622 45 H 9.235526 9.481425 2.741139 10.607375 10.829536 46 H 7.247075 6.471921 2.660819 8.502532 7.838272 47 H 11.219623 11.088384 4.657047 12.587212 12.470981 48 H 9.670080 8.673513 4.626602 10.893232 10.000718 21 22 23 24 25 21 C 0.000000 22 C 6.829437 0.000000 23 C 4.713162 8.822864 0.000000 24 C 7.815458 2.537918 9.737218 0.000000 25 C 2.086972 7.640474 5.231011 7.968323 0.000000 26 C 8.917565 3.035368 11.051383 1.402877 9.143513 27 C 7.919605 3.766431 9.657656 1.403077 7.714448 28 C 9.954425 4.416508 12.138671 2.424502 9.966880 29 C 9.068056 4.950277 10.879323 2.424609 8.669177 30 C 10.025643 5.215751 12.064660 2.800011 9.754413 31 C 11.255641 6.621426 13.323849 4.229328 10.833237 32 H 4.794827 4.236005 4.840826 5.688540 5.922405 33 H 3.252651 3.763329 6.105228 4.577666 3.887587 34 H 2.649063 4.456848 5.153439 5.924504 4.131686 35 H 6.297633 4.863580 5.741085 4.854748 6.446499 36 H 5.964916 5.804037 4.338233 6.371786 6.410813 37 H 6.875216 4.702625 5.954682 5.379267 7.495092 38 H 3.676754 5.578005 5.087420 5.513402 3.139376 39 H 4.575440 7.201778 3.376996 7.304221 4.136880 40 H 4.611766 8.511837 2.163332 9.949845 5.906655 41 H 5.541813 9.383766 2.145451 9.744812 5.234353 42 H 1.080808 6.889378 4.799785 8.197956 3.146937 43 H 7.558636 1.081069 9.793960 2.946645 8.433484 44 H 3.131877 8.475295 5.779020 8.553486 1.081059 45 H 9.109999 2.745812 11.316197 2.163445 9.561186 46 H 7.253995 4.022260 8.733370 2.146481 6.938770 47 H 10.843014 5.084530 13.140600 3.409980 10.914752 48 H 9.361447 5.891432 11.013594 3.410165 8.730153 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812776 6.127531 8.077194 7.505801 8.383892 33 H 5.690335 4.832163 6.773181 6.067584 6.938385 34 H 6.973457 6.357867 8.186589 7.667393 8.495842 35 H 6.174786 4.652563 7.111883 5.832430 6.968717 36 H 7.656755 6.333060 8.709094 7.565844 8.673111 37 H 6.516017 5.584954 7.613678 6.829663 7.754290 38 H 6.856335 5.120959 7.694567 6.191332 7.408904 39 H 8.699062 6.870082 9.567974 7.933637 9.231420 40 H 11.135137 10.169963 12.358016 11.492367 12.525594 41 H 11.131714 9.360054 12.045605 10.422530 11.726640 42 H 9.235086 8.464873 10.355041 9.672228 10.556911 43 H 2.934254 4.309057 4.265956 5.311093 5.296437 44 H 9.730983 8.148869 10.445558 8.983867 10.106328 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250131 3.316146 0.000000 34 H 9.856609 2.587001 1.779317 0.000000 35 H 8.208820 3.061826 4.260695 4.715315 0.000000 36 H 9.947954 2.505960 4.735146 4.531408 1.776324 37 H 9.061614 2.488038 4.899694 4.856965 1.774671 38 H 8.570437 4.032745 2.550152 3.470676 3.470065 39 H 10.370783 4.283730 4.506147 4.628509 3.475039 40 H 13.874470 4.519462 6.127198 4.670323 6.485315 41 H 12.857265 5.782255 6.574381 6.174249 5.530605 42 H 11.835414 4.719744 3.649636 2.548351 6.702732 43 H 6.631403 5.175815 4.582214 5.222799 5.926080 44 H 11.089778 6.855888 4.776306 5.183149 7.044043 45 H 4.584501 6.847593 5.920754 7.007396 6.632496 46 H 4.601720 5.549505 4.321235 5.839564 3.811172 47 H 2.670963 8.961073 7.676663 9.038036 8.127286 48 H 2.672963 8.032911 6.545540 8.189618 6.060303 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088296 4.639653 2.414610 0.000000 40 H 5.007025 6.211943 6.009323 4.953640 0.000000 41 H 4.482186 6.253612 4.750752 2.505188 4.301126 42 H 6.199943 7.012996 4.499763 5.237892 4.202582 43 H 6.851013 5.680480 6.555431 8.257257 9.353653 44 H 7.085196 8.241495 3.659494 4.497564 6.696782 45 H 7.965990 6.713473 7.401213 9.220220 11.194677 46 H 5.503714 4.984981 4.189086 5.838885 9.392120 47 H 9.694861 8.521725 8.734339 10.631884 13.275114 48 H 7.813035 7.251735 6.267083 7.895842 11.816495 41 42 43 44 45 41 H 0.000000 42 H 6.004478 0.000000 43 H 10.426354 7.552422 0.000000 44 H 5.442955 4.163520 9.270930 0.000000 45 H 11.588510 9.306028 2.292177 10.230950 0.000000 46 H 8.328687 7.862725 4.770689 7.345196 4.296477 47 H 13.103767 11.198950 4.726713 11.402297 2.462744 48 H 10.348067 10.056254 6.330297 8.922998 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992265166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448781194 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3534. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2812 2610. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3534. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 1459 484. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000239 -0.000000661 -0.000000538 2 9 0.000000191 -0.000000209 0.000000280 3 9 -0.000000239 0.000000904 0.000000793 4 8 -0.000000132 0.000000325 0.000000200 5 7 0.000000302 -0.000000089 0.000000951 6 7 -0.000000059 -0.000000124 -0.000000486 7 7 0.000000129 0.000000210 0.000000854 8 7 0.000000381 0.000000012 0.000001414 9 7 -0.000000149 -0.000000193 -0.000000959 10 6 -0.000000007 0.000000095 0.000000156 11 6 -0.000000109 0.000000043 -0.000000273 12 6 0.000000250 -0.000000239 0.000000419 13 6 -0.000000067 0.000000357 0.000000328 14 6 -0.000000290 0.000000277 -0.000000556 15 6 0.000000065 -0.000000433 -0.000000447 16 6 -0.000000021 0.000000152 0.000000395 17 6 -0.000000275 0.000000709 0.000000434 18 6 0.000000078 -0.000000469 -0.000000627 19 6 -0.000000014 0.000000340 0.000000536 20 6 -0.000000335 0.000000904 0.000000611 21 6 0.000000318 -0.000000024 0.000001095 22 6 0.000000291 -0.000000922 -0.000000659 23 6 -0.000000232 0.000000712 0.000000608 24 6 0.000000062 -0.000000430 -0.000000696 25 6 0.000000208 0.000000421 0.000001472 26 6 0.000000140 -0.000000726 -0.000000897 27 6 -0.000000102 -0.000000094 -0.000000600 28 6 0.000000090 -0.000000634 -0.000000997 29 6 -0.000000098 -0.000000053 -0.000000626 30 6 -0.000000038 -0.000000295 -0.000000859 31 6 -0.000000225 -0.000000313 -0.000000876 32 1 0.000000012 -0.000000165 -0.000000296 33 1 0.000000285 -0.000000300 0.000000342 34 1 0.000000322 -0.000000407 0.000000365 35 1 -0.000000393 0.000000430 -0.000000528 36 1 -0.000000389 0.000000479 -0.000000431 37 1 -0.000000340 0.000000179 -0.000000846 38 1 -0.000000106 0.000000422 0.000000474 39 1 -0.000000337 0.000000862 0.000000407 40 1 0.000000056 0.000000192 0.000000551 41 1 -0.000000458 0.000001204 0.000000686 42 1 0.000000503 -0.000000325 0.000001076 43 1 0.000000385 -0.000001102 -0.000000749 44 1 0.000000182 0.000000498 0.000001570 45 1 0.000000249 -0.000000967 -0.000000991 46 1 -0.000000189 0.000000104 -0.000000430 47 1 0.000000151 -0.000000867 -0.000001113 48 1 -0.000000287 0.000000215 -0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001570 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000028 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= -9.09D-12 DEPred=-4.89D-12 R= 1.86D+00 Trust test= 1.86D+00 RLast= 6.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.58131561D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 -0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 -0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84285 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 -0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99482 -0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00000 -0.00000 1.88658 D64 -1.23761 -0.00000 0.00000 0.00000 0.00000 -1.23760 D65 -2.23445 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92455 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14731 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01169 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 0.00000 0.00000 -0.00000 -0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D89 -2.95819 -0.00000 0.00000 -0.00004 -0.00004 -2.95823 D90 0.18626 -0.00000 0.00000 -0.00004 -0.00004 0.18622 D91 0.20056 -0.00000 0.00000 -0.00004 -0.00004 0.20052 D92 -2.93817 -0.00000 0.00000 -0.00004 -0.00004 -2.93822 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00000 -0.00000 0.02616 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.587457D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748106 -1.666351 2.622480 2 9 0 -3.555397 -0.966407 1.769296 3 9 0 -6.962339 -0.892102 -1.447329 4 8 0 -0.771058 0.250103 -1.225939 5 7 0 -2.107284 1.983594 0.748225 6 7 0 1.548475 -1.080829 0.259655 7 7 0 -1.831398 2.689220 -0.369667 8 7 0 -3.692631 3.487777 0.625282 9 7 0 8.589016 0.983233 -1.724631 10 6 0 -1.492578 -0.226755 -0.115885 11 6 0 -0.878227 -1.597559 0.293009 12 6 0 -1.353529 0.788750 1.046292 13 6 0 -2.971504 -0.419543 -0.464817 14 6 0 -0.803508 -2.546904 -0.904050 15 6 0 0.481440 -1.427273 0.908637 16 6 0 -3.932298 -0.775419 0.481626 17 6 0 -3.422678 -0.232978 -1.772410 18 6 0 2.645158 -0.978013 1.082926 19 6 0 -5.275447 -0.939927 0.183828 20 6 0 -4.760322 -0.388428 -2.123520 21 6 0 -3.225101 2.461881 1.316281 22 6 0 2.398283 -1.257591 2.404485 23 6 0 -5.667546 -0.739276 -1.133403 24 6 0 3.930253 -0.573914 0.500099 25 6 0 -2.810311 3.580031 -0.396360 26 6 0 5.129162 -0.655844 1.223955 27 6 0 3.962951 -0.088748 -0.816020 28 6 0 6.328585 -0.255206 0.657061 29 6 0 5.157636 0.313113 -1.393428 30 6 0 6.348404 0.233662 -0.657670 31 6 0 7.583533 0.646738 -1.246546 32 1 0 -1.543338 -2.020640 1.053518 33 1 0 -0.298600 1.051318 1.156141 34 1 0 -1.723734 0.385127 1.987496 35 1 0 -0.125569 -2.143523 -1.657499 36 1 0 -1.792203 -2.676840 -1.352164 37 1 0 -0.433345 -3.525592 -0.587630 38 1 0 -0.968634 1.203502 -1.299704 39 1 0 -2.689897 0.035169 -2.525503 40 1 0 -5.988764 -1.212161 0.953031 41 1 0 -5.102126 -0.241721 -3.142308 42 1 0 -3.647399 2.040622 2.217586 43 1 0 3.080203 -1.234554 3.243035 44 1 0 -2.879189 4.322344 -1.179250 45 1 0 5.130926 -1.048375 2.236120 46 1 0 3.033765 -0.031062 -1.373134 47 1 0 7.253807 -0.322607 1.220374 48 1 0 5.177847 0.690779 -2.410793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752930 4.686091 0.000000 4 O 4.559713 4.266599 6.299651 0.000000 5 N 4.998819 3.441238 6.054887 2.947510 0.000000 6 N 2.562493 5.323685 8.682360 3.059183 4.795202 7 N 5.880289 4.572848 6.349313 2.794068 1.350446 8 N 7.090415 4.600799 5.845516 4.737630 2.188837 9 N 9.348665 12.786531 15.666475 9.401977 11.023909 10 C 3.819915 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121701 6.367328 2.394272 3.813457 12 C 3.595659 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149415 6.400370 2.815655 4.995524 15 C 1.750865 4.153214 7.826036 2.989775 4.285001 16 C 5.223333 1.355221 3.593832 3.736430 3.318720 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238439 9.935471 4.302285 5.609710 19 C 6.538954 2.339440 2.347033 4.867559 4.347733 20 C 7.382438 4.115813 2.357923 4.138550 4.572966 21 C 5.876634 3.473827 5.731814 4.168593 1.341998 22 C 1.713969 5.994545 10.128737 5.049539 5.792116 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602622 11.069882 5.075484 6.561575 25 C 7.021415 5.090709 6.192242 3.991889 2.086369 26 C 4.708572 8.707205 12.385314 6.452544 7.717454 27 C 4.964609 7.998731 10.972962 4.763790 6.602213 28 C 6.082430 9.971759 13.471555 7.362470 8.728369 29 C 6.284087 9.357187 12.179871 5.931395 7.756046 30 C 6.762601 10.267210 13.381585 7.142125 8.748569 31 C 8.187967 11.652180 14.628423 8.364027 9.983898 32 H 2.799622 2.381623 6.073994 3.308868 4.055259 33 H 3.260594 3.879935 7.413525 2.557238 2.075300 34 H 3.274411 2.286754 6.393146 3.354398 2.058640 35 H 4.394226 4.989213 6.953536 2.516415 5.171827 36 H 4.824112 3.972147 5.470344 3.102525 5.121578 37 H 3.893252 4.674584 7.092398 3.844132 5.910812 38 H 5.154298 4.562741 6.351209 0.976446 2.469632 39 H 6.420029 4.494167 4.502894 2.327446 3.853971 40 H 6.955485 2.578363 2.609984 5.840426 5.031966 41 H 8.335921 5.200134 2.599297 4.761566 5.390488 42 H 5.764205 3.041653 5.746417 4.830854 2.129372 43 H 2.451573 6.802573 11.089159 6.083432 6.594738 44 H 7.967114 6.092788 6.628305 4.585798 3.127419 45 H 4.443003 8.699245 12.642757 6.964576 7.987387 46 H 4.885012 7.359809 10.033395 3.818037 5.915183 47 H 6.789381 10.842264 14.475489 8.408978 9.652539 48 H 7.107215 9.822879 12.280794 6.081739 8.045117 6 7 8 9 10 6 N 0.000000 7 N 5.102241 0.000000 8 N 6.962402 2.256502 0.000000 9 N 7.600457 10.645720 12.752791 0.000000 10 C 3.180956 2.946543 4.380332 10.280597 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556831 12 C 3.540587 2.417661 3.596303 10.323277 1.549594 13 C 4.625189 3.312597 4.120132 11.713263 1.531712 14 C 3.005896 5.362753 6.863182 10.067508 2.545411 15 C 1.296058 4.891707 6.454523 8.858749 2.527377 16 C 5.493763 4.140314 4.272343 12.835254 2.571047 17 C 5.436958 3.610970 4.434616 12.073204 2.543502 18 C 1.375158 5.966421 7.766613 6.859905 4.372917 19 C 6.825798 5.033740 4.722791 14.126716 3.861158 20 C 6.779371 4.596358 4.870404 13.425550 3.838605 21 C 6.037738 2.199207 1.322319 12.288486 3.504496 22 C 2.313810 6.415874 7.923592 7.771490 4.749073 23 C 7.357189 5.201337 4.986104 14.372409 4.327629 24 C 2.446966 6.678410 8.638365 5.392421 5.468734 25 C 6.415060 1.323830 1.353053 11.766576 4.038157 26 C 3.732534 7.885334 9.764836 4.832320 6.769545 27 C 2.823295 6.441336 8.571861 4.834790 5.502003 28 C 4.867139 8.735511 10.697462 3.509378 7.859317 29 C 4.207351 7.452555 9.616699 3.511855 6.793300 30 C 5.060503 8.545284 10.632855 2.592412 7.873152 31 C 6.455622 9.673757 11.778247 1.163095 9.187882 32 H 3.327578 4.928611 5.928364 10.927303 2.141985 33 H 2.959971 2.712984 4.211601 9.343083 2.162661 34 H 3.980178 3.297977 3.919007 10.976813 2.202735 35 H 2.758119 5.284295 7.046031 9.258785 2.814123 36 H 4.037987 5.455404 6.747179 11.013835 2.760630 37 H 3.259197 6.373848 7.828246 10.150137 3.496690 38 H 3.739733 1.953635 4.042727 9.569626 1.929140 39 H 5.192914 3.525426 4.780525 11.346986 2.703412 40 H 7.570205 5.852691 5.241093 14.983367 4.725388 41 H 7.517177 5.193805 5.485487 13.818744 4.710446 42 H 6.369777 3.226828 2.152147 12.899185 3.902478 43 H 3.357138 7.250617 8.661658 7.742306 5.762667 44 H 7.132247 2.102471 2.148145 11.956874 4.873165 45 H 4.091628 8.320679 10.051200 5.636786 7.076567 46 H 2.444196 5.663629 7.849860 5.658017 4.701783 47 H 5.835126 9.702592 11.605932 3.487270 8.848392 48 H 4.841717 7.568982 9.783983 3.491765 7.113582 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529638 3.902941 3.069007 0.000000 15 C 1.502228 2.880420 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853257 4.482002 17 C 3.549968 3.642855 1.395766 3.601161 4.884311 18 C 3.663611 4.371761 5.852717 4.278176 2.216729 19 C 4.447465 4.371912 2.449428 4.874844 5.822766 20 C 4.729934 4.799968 2.439699 4.669316 6.144041 21 C 4.799370 2.524884 3.396943 5.990151 5.387962 22 C 3.912727 4.484227 6.145717 4.781234 2.437343 23 C 5.070392 5.069189 2.796047 5.194130 6.515619 24 C 4.920591 5.483934 6.970591 5.317219 3.576232 25 C 5.569167 3.463338 4.003407 6.467175 6.132841 26 C 6.151602 6.644073 8.278199 6.580356 4.721848 27 C 5.190708 5.701155 6.951218 5.363712 4.109380 28 C 7.339795 7.762489 9.368953 7.652170 5.968764 29 C 6.551823 6.969486 8.214744 6.629813 5.495021 30 C 7.515408 7.907679 9.344761 7.677376 6.295498 31 C 8.888671 9.227586 10.637521 8.981042 7.706235 32 H 1.095328 2.815803 2.628404 2.157864 2.114900 33 H 2.845612 1.092650 3.454757 4.176903 2.610198 34 H 2.741754 1.088957 2.866751 4.219557 3.051479 35 H 2.160799 4.173320 3.534678 1.090872 2.732494 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704251 4.013088 1.093147 2.734701 38 H 3.223484 2.413268 2.709760 3.774832 3.728332 39 H 3.727192 3.887349 2.128965 3.585342 4.897901 40 H 5.167374 5.049529 3.426718 5.667202 6.473931 41 H 5.610795 5.714737 3.426387 5.366730 6.999421 42 H 4.960713 2.863730 3.701963 6.235201 5.548599 43 H 4.950110 5.345785 7.143918 5.831277 3.498589 44 H 6.420019 4.446006 4.796293 7.181279 6.979341 45 H 6.339338 6.843893 8.563870 6.879227 4.850103 46 H 4.531405 5.076817 6.085985 4.612393 3.697330 47 H 8.283446 8.680533 10.363699 8.624442 6.868946 48 H 7.015915 7.390528 8.451720 6.966310 6.128703 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971563 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417146 4.103817 6.807882 4.130214 4.723705 22 C 6.633713 7.237395 1.373183 7.994897 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865155 7.703644 1.467805 9.218401 9.079861 25 C 4.582539 4.099701 7.261281 5.181076 4.747030 26 C 9.092602 9.071439 2.508776 10.460328 10.444089 27 C 8.030589 7.448691 2.476563 9.331249 8.825806 28 C 10.275560 10.049377 3.777757 11.633846 11.432990 29 C 9.344926 8.606024 3.756578 10.625774 9.969508 30 C 10.392742 9.845530 4.267536 11.713213 11.222278 31 C 11.731303 11.053829 5.696823 13.035216 12.418189 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576207 5.447885 5.721539 34 H 2.914149 4.171973 4.665150 4.198053 5.169110 35 H 4.575888 3.812390 4.067587 5.600034 4.977798 36 H 3.399735 2.967747 5.339087 4.184392 3.826429 37 H 4.577055 4.602295 4.331062 5.543172 5.560889 38 H 3.984040 2.882579 4.847208 5.034263 4.194021 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320363 4.597807 7.070777 3.958584 5.097458 43 H 7.550587 8.273168 2.218366 8.902946 9.538851 44 H 5.463949 4.625817 7.983085 5.940668 5.159620 45 H 9.235518 9.481421 2.741140 10.607369 10.829533 46 H 7.247085 6.471929 2.660819 8.502540 7.838277 47 H 11.219614 11.088378 4.657048 12.587205 12.470977 48 H 9.670087 8.673517 4.626602 10.893238 10.000721 21 22 23 24 25 21 C 0.000000 22 C 6.829429 0.000000 23 C 4.713161 8.822862 0.000000 24 C 7.815452 2.537919 9.737218 0.000000 25 C 2.086972 7.640470 5.231008 7.968318 0.000000 26 C 8.917535 3.035367 11.051380 1.402877 9.143483 27 C 7.919627 3.766435 9.657659 1.403077 7.714475 28 C 9.954398 4.416508 12.138668 2.424502 9.966853 29 C 9.068076 4.950281 10.879325 2.424609 8.669203 30 C 10.025639 5.215754 12.064659 2.800011 9.754411 31 C 11.255638 6.621428 13.323848 4.229328 10.833236 32 H 4.794826 4.236005 4.840827 5.688540 5.922405 33 H 3.252651 3.763324 6.105228 4.577660 3.887588 34 H 2.649063 4.456841 5.153439 5.924499 4.131686 35 H 6.297635 4.863581 5.741089 4.854749 6.446502 36 H 5.964918 5.804038 4.338237 6.371788 6.410815 37 H 6.875216 4.702627 5.954685 5.379270 7.495093 38 H 3.676756 5.578004 5.087418 5.513401 3.139378 39 H 4.575442 7.201777 3.376996 7.304220 4.136882 40 H 4.611764 8.511836 2.163332 9.949845 5.906651 41 H 5.541814 9.383765 2.145451 9.744812 5.234352 42 H 1.080808 6.889369 4.799787 8.197949 3.146937 43 H 7.558629 1.081069 9.793958 2.946647 8.433480 44 H 3.131877 8.475291 5.779016 8.553482 1.081059 45 H 9.109950 2.745807 11.316193 2.163446 9.561137 46 H 7.254042 4.022265 8.733376 2.146481 6.938826 47 H 10.842974 5.084528 13.140595 3.409980 10.914709 48 H 9.361485 5.891436 11.013598 3.410166 8.730200 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812781 6.127527 8.077197 7.505798 8.383892 33 H 5.690308 4.832182 6.773159 6.067600 6.938382 34 H 6.973436 6.357881 8.186571 7.667405 8.495838 35 H 6.174801 4.652545 7.111894 5.832414 6.968715 36 H 7.656769 6.333045 8.709105 7.565830 8.673109 37 H 6.516041 5.584933 7.613698 6.829644 7.754291 38 H 6.856321 5.120975 7.694554 6.191345 7.408903 39 H 8.699059 6.870085 9.567970 7.933639 9.231419 40 H 11.135132 10.169967 12.358012 11.492370 12.525593 41 H 11.131712 9.360055 12.045603 10.422531 11.726639 42 H 9.235055 8.464892 10.355014 9.672246 10.556907 43 H 2.934250 4.309065 4.265955 5.311100 5.296442 44 H 9.730953 8.148899 10.445531 8.983895 10.106327 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250128 3.316146 0.000000 34 H 9.856607 2.587000 1.779317 0.000000 35 H 8.208818 3.061827 4.260694 4.715315 0.000000 36 H 9.947952 2.505961 4.735146 4.531408 1.776324 37 H 9.061614 2.488038 4.899693 4.856964 1.774671 38 H 8.570436 4.032744 2.550152 3.470677 3.470065 39 H 10.370782 4.283729 4.506146 4.628509 3.475041 40 H 13.874469 4.519463 6.127198 4.670324 6.485319 41 H 12.857263 5.782255 6.574380 6.174250 5.530609 42 H 11.835411 4.719743 3.649635 2.548350 6.702734 43 H 6.631408 5.175814 4.582210 5.222793 5.926080 44 H 11.089778 6.855887 4.776306 5.183149 7.044046 45 H 4.584501 6.847602 5.920711 7.007361 6.632523 46 H 4.601720 5.549499 4.321278 5.839593 3.811135 47 H 2.670963 8.961078 7.676630 9.038009 8.127304 48 H 2.672964 8.032906 6.545570 8.189639 6.060276 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967124 4.812266 0.000000 39 H 3.088296 4.639654 2.414608 0.000000 40 H 5.007029 6.211946 6.009322 4.953640 0.000000 41 H 4.482188 6.253615 4.750750 2.505188 4.301125 42 H 6.199945 7.012996 4.499764 5.237895 4.202581 43 H 6.851013 5.680481 6.555431 8.257256 9.353651 44 H 7.085197 8.241496 3.659496 4.497565 6.696777 45 H 7.966015 6.713515 7.401191 9.220216 11.194671 46 H 5.503685 4.984938 4.189122 5.838891 9.392128 47 H 9.694878 8.521755 8.734319 10.631879 13.275107 48 H 7.813012 7.251702 6.267107 7.895846 11.816501 41 42 43 44 45 41 H 0.000000 42 H 6.004481 0.000000 43 H 10.426353 7.552414 0.000000 44 H 5.442953 4.163520 9.270927 0.000000 45 H 11.588509 9.305978 2.292162 10.230900 0.000000 46 H 8.328691 7.862767 4.770698 7.345255 4.296478 47 H 13.103764 11.198909 4.726708 11.402253 2.462742 48 H 10.348069 10.056288 6.330307 8.923049 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631488 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4994308843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450824932 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2633. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3127 590. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000321 -0.000000911 -0.000000551 2 9 0.000000189 -0.000000210 0.000000270 3 9 -0.000000330 0.000000882 0.000000760 4 8 -0.000000186 0.000000467 0.000000165 5 7 0.000000230 0.000000083 0.000000592 6 7 0.000000039 -0.000000307 -0.000000519 7 7 0.000000099 0.000000195 0.000001347 8 7 0.000000183 0.000000363 0.000001575 9 7 -0.000000136 -0.000000215 -0.000000992 10 6 -0.000000083 0.000000204 0.000000233 11 6 -0.000000018 -0.000000109 -0.000000308 12 6 0.000000160 -0.000000036 0.000000437 13 6 -0.000000135 0.000000288 0.000000305 14 6 -0.000000346 0.000000296 -0.000000514 15 6 -0.000000065 -0.000000107 -0.000000357 16 6 0.000000112 0.000000175 0.000000319 17 6 -0.000000218 0.000000712 0.000000495 18 6 0.000000175 -0.000000542 -0.000000547 19 6 -0.000000074 0.000000332 0.000000517 20 6 -0.000000304 0.000000914 0.000000573 21 6 0.000000668 -0.000000443 0.000001178 22 6 0.000000200 -0.000000691 -0.000000699 23 6 -0.000000145 0.000000722 0.000000686 24 6 0.000000006 -0.000000456 -0.000000740 25 6 0.000000437 0.000000072 0.000001071 26 6 0.000000148 -0.000000715 -0.000000911 27 6 -0.000000088 -0.000000090 -0.000000558 28 6 0.000000089 -0.000000673 -0.000001013 29 6 -0.000000173 -0.000000021 -0.000000613 30 6 -0.000000047 -0.000000329 -0.000000850 31 6 -0.000000207 -0.000000257 -0.000000834 32 1 0.000000013 -0.000000189 -0.000000294 33 1 0.000000186 -0.000000302 0.000000326 34 1 0.000000346 -0.000000404 0.000000343 35 1 -0.000000380 0.000000441 -0.000000541 36 1 -0.000000376 0.000000480 -0.000000429 37 1 -0.000000336 0.000000170 -0.000000863 38 1 -0.000000038 0.000000340 0.000000467 39 1 -0.000000376 0.000000843 0.000000424 40 1 0.000000061 0.000000186 0.000000575 41 1 -0.000000464 0.000001199 0.000000680 42 1 0.000000428 -0.000000303 0.000001104 43 1 0.000000377 -0.000001088 -0.000000781 44 1 0.000000116 0.000000580 0.000001556 45 1 0.000000263 -0.000001022 -0.000001006 46 1 -0.000000181 0.000000143 -0.000000430 47 1 0.000000152 -0.000000908 -0.000001117 48 1 -0.000000293 0.000000243 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001575 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000052 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= 1.14D-11 DEPred=-8.59D-12 R=-1.32D+00 Trust test=-1.32D+00 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-3.95782402D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86159 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95711 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 -0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00527 D2 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D4 3.12487 -0.00000 0.00000 -0.00001 -0.00001 3.12486 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75877 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99060 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12129 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 -0.00000 0.00000 -0.00000 -0.00000 1.23793 D32 -2.99482 0.00000 0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21288 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 0.00001 0.00001 1.88658 D64 -1.23760 0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00001 0.00001 -2.23445 D66 0.92455 -0.00000 0.00000 -0.00000 -0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00001 0.00001 -0.14731 D68 3.01169 -0.00000 0.00000 -0.00000 -0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 0.00001 0.00001 -3.12475 D87 3.12872 0.00000 0.00000 -0.00000 -0.00000 3.12872 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95823 0.00000 0.00000 0.00006 0.00006 -2.95817 D90 0.18622 0.00000 0.00000 0.00006 0.00006 0.18627 D91 0.20052 0.00000 0.00000 0.00006 0.00006 0.20058 D92 -2.93822 0.00000 0.00000 0.00006 0.00006 -2.93815 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02616 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00001 -0.00001 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01172 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.841802D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748110 -1.666343 2.622488 2 9 0 -3.555397 -0.966398 1.769301 3 9 0 -6.962339 -0.892120 -1.447325 4 8 0 -0.771059 0.250097 -1.225940 5 7 0 -2.107285 1.983600 0.748211 6 7 0 1.548476 -1.080827 0.259659 7 7 0 -1.831396 2.689219 -0.369684 8 7 0 -3.692632 3.487782 0.625253 9 7 0 8.589015 0.983241 -1.724627 10 6 0 -1.492579 -0.226755 -0.115883 11 6 0 -0.878227 -1.597556 0.293019 12 6 0 -1.353532 0.788758 1.046288 13 6 0 -2.971505 -0.419546 -0.464814 14 6 0 -0.803508 -2.546907 -0.904035 15 6 0 0.481440 -1.427266 0.908645 16 6 0 -3.932298 -0.775419 0.481630 17 6 0 -3.422679 -0.232990 -1.772409 18 6 0 2.645160 -0.978011 1.082928 19 6 0 -5.275447 -0.939932 0.183833 20 6 0 -4.760322 -0.388444 -2.123518 21 6 0 -3.225104 2.461890 1.316260 22 6 0 2.398287 -1.257583 2.404490 23 6 0 -5.667545 -0.739289 -1.133399 24 6 0 3.930254 -0.573914 0.500100 25 6 0 -2.810309 3.580029 -0.396388 26 6 0 5.129173 -0.655911 1.223932 27 6 0 3.962941 -0.088683 -0.815995 28 6 0 6.328596 -0.255271 0.657039 29 6 0 5.157626 0.313182 -1.393401 30 6 0 6.348404 0.233666 -0.657667 31 6 0 7.583532 0.646745 -1.246541 32 1 0 -1.543337 -2.020633 1.053530 33 1 0 -0.298603 1.051327 1.156136 34 1 0 -1.723738 0.385142 1.987493 35 1 0 -0.125570 -2.143529 -1.657487 36 1 0 -1.792203 -2.676847 -1.352147 37 1 0 -0.433344 -3.525593 -0.587611 38 1 0 -0.968633 1.203497 -1.299709 39 1 0 -2.689898 0.035154 -2.525503 40 1 0 -5.988763 -1.212162 0.953038 41 1 0 -5.102126 -0.241745 -3.142307 42 1 0 -3.647405 2.040637 2.217567 43 1 0 3.080208 -1.234539 3.243037 44 1 0 -2.879186 4.322337 -1.179282 45 1 0 5.130944 -1.048500 2.236074 46 1 0 3.033748 -0.030948 -1.373091 47 1 0 7.253826 -0.322725 1.220332 48 1 0 5.177829 0.690900 -2.410747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442750 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559717 4.266599 6.299652 0.000000 5 N 4.998828 3.441241 6.054889 2.947508 0.000000 6 N 2.562494 5.323685 8.682359 3.059184 4.795205 7 N 5.880295 4.572852 6.349321 2.794066 1.350446 8 N 7.090426 4.600804 5.845520 4.737626 2.188837 9 N 9.348662 12.786530 15.666476 9.401977 11.023905 10 C 3.819919 2.890711 5.668661 1.407198 2.451569 11 C 2.841854 3.121700 6.367327 2.394273 3.813458 12 C 3.595668 2.907152 6.364132 2.406750 1.443829 13 C 4.992141 2.373026 4.137077 2.422745 2.827263 14 C 3.952124 4.149413 6.400366 2.815654 4.995523 15 C 1.750866 4.153214 7.826035 2.989775 4.285003 16 C 5.223336 1.355221 3.593833 3.736430 3.318723 17 C 6.226163 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238441 9.935471 4.302287 5.609716 19 C 6.538957 2.339440 2.347034 4.867560 4.347736 20 C 7.382441 4.115813 2.357923 4.138551 4.572967 21 C 5.876647 3.473831 5.731815 4.168590 1.341998 22 C 1.713969 5.994548 10.128739 5.049542 5.792125 23 C 7.491779 3.597001 1.341043 4.996301 4.861073 24 C 3.977936 7.602624 11.069882 5.075486 6.561579 25 C 7.021423 5.090714 6.192248 3.991885 2.086369 26 C 4.708572 8.707215 12.385317 6.452555 7.717491 27 C 4.964606 7.998721 10.972958 4.763778 6.602177 28 C 6.082429 9.971768 13.471558 7.362480 8.728399 29 C 6.284084 9.357178 12.179868 5.931385 7.756013 30 C 6.762599 10.267210 13.381585 7.142126 8.748568 31 C 8.187965 11.652179 14.628424 8.364027 9.983896 32 H 2.799622 2.381622 6.073993 3.308869 4.055260 33 H 3.260603 3.879934 7.413526 2.557239 2.075299 34 H 3.274423 2.286753 6.393145 3.354398 2.058640 35 H 4.394225 4.989211 6.953531 2.516413 5.171825 36 H 4.824110 3.972144 5.470339 3.102526 5.121577 37 H 3.893248 4.674583 7.092394 3.844132 5.910813 38 H 5.154301 4.562742 6.351213 0.976446 2.469630 39 H 6.420031 4.494167 4.502894 2.327446 3.853970 40 H 6.955487 2.578363 2.609984 5.840426 5.031970 41 H 8.335923 5.200134 2.599296 4.761566 5.390489 42 H 5.764219 3.041656 5.746414 4.830852 2.129372 43 H 2.451575 6.802577 11.089161 6.083433 6.594745 44 H 7.967122 6.092793 6.628314 4.585795 3.127419 45 H 4.443004 8.699261 12.642760 6.964592 7.987449 46 H 4.885009 7.359791 10.033388 3.818010 5.915112 47 H 6.789381 10.842278 14.475495 8.408993 9.652587 48 H 7.107212 9.822865 12.280790 6.081722 8.045059 6 7 8 9 10 6 N 0.000000 7 N 5.102240 0.000000 8 N 6.962403 2.256502 0.000000 9 N 7.600458 10.645712 12.752784 0.000000 10 C 3.180957 2.946543 4.380331 10.280597 0.000000 11 C 2.481331 4.441188 5.821677 10.017987 1.556832 12 C 3.540590 2.417661 3.596302 10.323275 1.549594 13 C 4.625189 3.312600 4.120132 11.713263 1.531712 14 C 3.005895 5.362752 6.863180 10.067512 2.545410 15 C 1.296058 4.891706 6.454525 8.858748 2.527378 16 C 5.493762 4.140319 4.272347 12.835253 2.571047 17 C 5.436957 3.610973 4.434614 12.073205 2.543502 18 C 1.375158 5.966424 7.766620 6.859904 4.372919 19 C 6.825798 5.033747 4.722796 14.126716 3.861158 20 C 6.779370 4.596364 4.870404 13.425551 3.838605 21 C 6.037741 2.199206 1.322319 12.288482 3.504495 22 C 2.313810 6.415879 7.923602 7.771487 4.749076 23 C 7.357188 5.201343 4.986107 14.372410 4.327629 24 C 2.446966 6.678411 8.638370 5.392420 5.468736 25 C 6.415060 1.323830 1.353053 11.766568 4.038156 26 C 3.732529 7.885368 9.764878 4.832320 6.769556 27 C 2.823300 6.441294 8.571819 4.834790 5.501992 28 C 4.867136 8.735540 10.697498 3.509378 7.859326 29 C 4.207355 7.452515 9.616658 3.511854 6.793292 30 C 5.060503 8.545280 10.632853 2.592412 7.873153 31 C 6.455622 9.673751 11.778242 1.163095 9.187883 32 H 3.327578 4.928613 5.928366 10.927304 2.141985 33 H 2.959975 2.712982 4.211601 9.343082 2.162661 34 H 3.980183 3.297977 3.919007 10.976813 2.202735 35 H 2.758118 5.284291 7.046027 9.258790 2.814122 36 H 4.037986 5.455405 6.747177 11.013840 2.760630 37 H 3.259195 6.373847 7.828245 10.150140 3.496690 38 H 3.739733 1.953632 4.042723 9.569623 1.929141 39 H 5.192913 3.525428 4.780521 11.346988 2.703412 40 H 7.570204 5.852698 5.241101 14.983367 4.725387 41 H 7.517176 5.193811 5.485486 13.818746 4.710446 42 H 6.369782 3.226828 2.152147 12.899184 3.902477 43 H 3.357138 7.250620 8.661667 7.742298 5.762670 44 H 7.132246 2.102472 2.148144 11.956864 4.873165 45 H 4.091619 8.320739 10.051273 5.636787 7.076583 46 H 2.444208 5.663546 7.849779 5.658016 4.701760 47 H 5.835121 9.702640 11.605991 3.487271 8.848406 48 H 4.841724 7.568913 9.783911 3.491763 7.113567 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880422 3.850288 2.488071 0.000000 16 C 3.168412 3.068473 1.394822 3.853254 4.482001 17 C 3.549967 3.642855 1.395766 3.601158 4.884311 18 C 3.663611 4.371767 5.852718 4.278174 2.216729 19 C 4.447464 4.371912 2.449428 4.874840 5.822766 20 C 4.729933 4.799968 2.439699 4.669312 6.144041 21 C 4.799370 2.524884 3.396942 5.990150 5.387964 22 C 3.912727 4.484235 6.145720 4.781233 2.437344 23 C 5.070391 5.069189 2.796047 5.194127 6.515618 24 C 4.920590 5.483939 6.970593 5.317217 3.576232 25 C 5.569166 3.463338 4.003407 6.467172 6.132841 26 C 6.151597 6.644102 8.278207 6.580336 4.721844 27 C 5.190714 5.701129 6.951210 5.363735 4.109383 28 C 7.339791 7.762512 9.368960 7.652154 5.968761 29 C 6.551828 6.969464 8.214738 6.629834 5.495024 30 C 7.515409 7.907680 9.344762 7.677378 6.295497 31 C 8.888672 9.227586 10.637522 8.981045 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092649 3.454758 4.176904 2.610200 34 H 2.741755 1.088957 2.866750 4.219559 3.051483 35 H 2.160799 4.173319 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013086 1.093147 2.734700 38 H 3.223484 2.413267 2.709762 3.774832 3.728331 39 H 3.727192 3.887349 2.128965 3.585340 4.897900 40 H 5.167372 5.049529 3.426718 5.667198 6.473930 41 H 5.610795 5.714737 3.426387 5.366726 6.999421 42 H 4.960714 2.863731 3.701961 6.235200 5.548603 43 H 4.950111 5.345792 7.143921 5.831276 3.498589 44 H 6.420019 4.446005 4.796295 7.181276 6.979340 45 H 6.339327 6.843941 8.563881 6.879189 4.850095 46 H 4.531415 5.076764 6.085970 4.612439 3.697336 47 H 8.283440 8.680570 10.363710 8.624416 6.868942 48 H 7.015924 7.390489 8.451708 6.966345 6.128707 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747346 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417148 4.103814 6.807890 4.130216 4.723703 22 C 6.633715 7.237397 1.373183 7.994899 8.514924 23 C 2.370803 2.388325 8.606402 1.388920 1.387978 24 C 7.865156 7.703645 1.467805 9.218401 9.079862 25 C 4.582543 4.099701 7.261285 5.181082 4.747032 26 C 9.092610 9.071444 2.508775 10.460334 10.444093 27 C 8.030581 7.448686 2.476562 9.331242 8.825802 28 C 10.275567 10.049382 3.777756 11.633852 11.432994 29 C 9.344919 8.606020 3.756577 10.625769 9.969506 30 C 10.392742 9.845531 4.267534 11.713213 11.222279 31 C 11.731303 11.053830 5.696822 13.035216 12.418190 32 H 2.754044 3.835821 4.316414 3.981574 4.806939 33 H 4.122584 4.470536 3.576215 5.447886 5.721539 34 H 2.914148 4.171972 4.665158 4.198052 5.169109 35 H 4.575885 3.812386 4.067586 5.600030 4.977794 36 H 3.399732 2.967744 5.339085 4.184387 3.826425 37 H 4.577053 4.602293 4.331057 5.543170 5.560886 38 H 3.984042 2.882582 4.847209 5.034266 4.194025 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845286 2.167312 8.855233 3.403045 1.084566 42 H 3.320363 4.597802 7.070786 3.958583 5.097454 43 H 7.550590 8.273170 2.218365 8.902949 9.538853 44 H 5.463954 4.625818 7.983088 5.940675 5.159624 45 H 9.235530 9.481427 2.741138 10.607378 10.829537 46 H 7.247070 6.471918 2.660820 8.502528 7.838270 47 H 11.219625 11.088386 4.657047 12.587214 12.470983 48 H 9.670075 8.673510 4.626602 10.893229 10.000717 21 22 23 24 25 21 C 0.000000 22 C 6.829440 0.000000 23 C 4.713162 8.822864 0.000000 24 C 7.815457 2.537918 9.737218 0.000000 25 C 2.086972 7.640476 5.231013 7.968320 0.000000 26 C 8.917576 3.035369 11.051384 1.402877 9.143523 27 C 7.919591 3.766429 9.657655 1.403077 7.714430 28 C 9.954432 4.416509 12.138672 2.424502 9.966886 29 C 9.068041 4.950276 10.879321 2.424609 8.669159 30 C 10.025639 5.215750 12.064659 2.800011 9.754406 31 C 11.255635 6.621425 13.323849 4.229327 10.833229 32 H 4.794828 4.236005 4.840826 5.688540 5.922406 33 H 3.252651 3.763332 6.105228 4.577666 3.887587 34 H 2.649064 4.456851 5.153438 5.924505 4.131686 35 H 6.297632 4.863580 5.741084 4.854749 6.446497 36 H 5.964916 5.804036 4.338232 6.371787 6.410813 37 H 6.875216 4.702623 5.954682 5.379266 7.495091 38 H 3.676753 5.578006 5.087421 5.513401 3.139374 39 H 4.575438 7.201778 3.376996 7.304221 4.136879 40 H 4.611767 8.511837 2.163332 9.949845 5.906659 41 H 5.541811 9.383767 2.145451 9.744812 5.234354 42 H 1.080808 6.889382 4.799784 8.197957 3.146937 43 H 7.558639 1.081069 9.793960 2.946643 8.433486 44 H 3.131877 8.475296 5.779023 8.553483 1.081059 45 H 9.110019 2.745814 11.316198 2.163445 9.561205 46 H 7.253970 4.022258 8.733367 2.146481 6.938740 47 H 10.843028 5.084531 13.140602 3.409980 10.914765 48 H 9.361424 5.891429 11.013592 3.410165 8.730124 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812775 6.127532 8.077193 7.505803 8.383892 33 H 5.690344 4.832151 6.773187 6.067572 6.938383 34 H 6.973465 6.357859 8.186595 7.667385 8.495840 35 H 6.174781 4.652572 7.111879 5.832438 6.968719 36 H 7.656750 6.333067 8.709090 7.565851 8.673112 37 H 6.516008 5.584964 7.613672 6.829673 7.754291 38 H 6.856340 5.120949 7.694571 6.191323 7.408901 39 H 8.699063 6.870081 9.567975 7.933636 9.231420 40 H 11.135138 10.169960 12.358017 11.492364 12.525593 41 H 11.131714 9.360053 12.045606 10.422530 11.726640 42 H 9.235097 8.464860 10.355049 9.672216 10.556909 43 H 2.934255 4.309054 4.265956 5.311089 5.296435 44 H 9.730992 8.148851 10.445565 8.983847 10.106321 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250128 3.316146 0.000000 34 H 9.856607 2.587002 1.779317 0.000000 35 H 8.208823 3.061826 4.260695 4.715315 0.000000 36 H 9.947956 2.505960 4.735146 4.531408 1.776324 37 H 9.061616 2.488038 4.899694 4.856966 1.774671 38 H 8.570433 4.032745 2.550151 3.470676 3.470064 39 H 10.370783 4.283729 4.506147 4.628508 3.475038 40 H 13.874469 4.519461 6.127197 4.670322 6.485315 41 H 12.857265 5.782255 6.574381 6.174248 5.530604 42 H 11.835410 4.719745 3.649636 2.548351 6.702732 43 H 6.631401 5.175815 4.582216 5.222802 5.926080 44 H 11.089769 6.855889 4.776305 5.183149 7.044041 45 H 4.584501 6.847590 5.920771 7.007410 6.632485 46 H 4.601719 5.549509 4.321212 5.839549 3.811190 47 H 2.670963 8.961071 7.676674 9.038046 8.127279 48 H 2.672963 8.032914 6.545523 8.189605 6.060316 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088295 4.639653 2.414611 0.000000 40 H 5.007024 6.211943 6.009325 4.953640 0.000000 41 H 4.482185 6.253611 4.750753 2.505188 4.301126 42 H 6.199943 7.012997 4.499762 5.237890 4.202582 43 H 6.851012 5.680479 6.555431 8.257257 9.353654 44 H 7.085195 8.241494 3.659492 4.497564 6.696786 45 H 7.965979 6.713456 7.401222 9.220222 11.194680 46 H 5.503728 4.985002 4.189068 5.838882 9.392116 47 H 9.694854 8.521714 8.734345 10.631886 13.275116 48 H 7.813047 7.251751 6.267069 7.895840 11.816491 41 42 43 44 45 41 H 0.000000 42 H 6.004476 0.000000 43 H 10.426354 7.552427 0.000000 44 H 5.442957 4.163520 9.270931 0.000000 45 H 11.588510 9.306048 2.292183 10.230969 0.000000 46 H 8.328686 7.862703 4.770685 7.345164 4.296477 47 H 13.103768 11.198964 4.726714 11.402310 2.462744 48 H 10.348067 10.056233 6.330292 8.922966 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864514 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992121419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448637450 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2812 2610. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2807 2615. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000189 -0.000000511 -0.000000522 2 9 0.000000197 -0.000000207 0.000000259 3 9 -0.000000211 0.000000909 0.000000806 4 8 -0.000000107 0.000000286 0.000000249 5 7 0.000000278 -0.000000091 0.000001034 6 7 -0.000000173 -0.000000024 -0.000000490 7 7 0.000000134 0.000000184 0.000000645 8 7 0.000000417 -0.000000199 0.000001382 9 7 -0.000000175 -0.000000191 -0.000000930 10 6 0.000000029 0.000000039 0.000000091 11 6 -0.000000148 0.000000106 -0.000000236 12 6 0.000000281 -0.000000334 0.000000423 13 6 -0.000000073 0.000000379 0.000000329 14 6 -0.000000264 0.000000265 -0.000000598 15 6 0.000000188 -0.000000576 -0.000000510 16 6 -0.000000032 0.000000156 0.000000409 17 6 -0.000000272 0.000000713 0.000000466 18 6 -0.000000027 -0.000000436 -0.000000709 19 6 0.000000038 0.000000338 0.000000589 20 6 -0.000000313 0.000000906 0.000000611 21 6 0.000000188 0.000000138 0.000001135 22 6 0.000000332 -0.000001049 -0.000000583 23 6 -0.000000305 0.000000703 0.000000553 24 6 0.000000097 -0.000000417 -0.000000649 25 6 0.000000195 0.000000587 0.000001623 26 6 0.000000168 -0.000000735 -0.000000857 27 6 -0.000000147 -0.000000092 -0.000000654 28 6 0.000000091 -0.000000625 -0.000000967 29 6 -0.000000077 -0.000000053 -0.000000655 30 6 -0.000000010 -0.000000282 -0.000000848 31 6 -0.000000156 -0.000000314 -0.000000937 32 1 0.000000019 -0.000000147 -0.000000303 33 1 0.000000331 -0.000000306 0.000000347 34 1 0.000000318 -0.000000405 0.000000372 35 1 -0.000000410 0.000000416 -0.000000509 36 1 -0.000000387 0.000000476 -0.000000433 37 1 -0.000000345 0.000000179 -0.000000833 38 1 -0.000000132 0.000000444 0.000000473 39 1 -0.000000335 0.000000868 0.000000401 40 1 0.000000039 0.000000191 0.000000535 41 1 -0.000000465 0.000001202 0.000000687 42 1 0.000000542 -0.000000316 0.000001030 43 1 0.000000399 -0.000001123 -0.000000718 44 1 0.000000208 0.000000462 0.000001577 45 1 0.000000233 -0.000000951 -0.000000997 46 1 -0.000000212 0.000000087 -0.000000420 47 1 0.000000151 -0.000000858 -0.000001117 48 1 -0.000000286 0.000000208 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001623 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000057 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 2.00D-11 DEPred=-1.84D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-6.09955743D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94198 R17 2.92831 -0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95711 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D1 0.00527 -0.00000 0.00000 -0.00001 -0.00001 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D3 -0.00481 0.00000 0.00000 0.00001 0.00001 -0.00480 D4 3.12486 0.00000 0.00000 0.00001 0.00001 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75877 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 -0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 -0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D21 3.12129 -0.00000 0.00000 -0.00001 -0.00001 3.12128 D22 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21288 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00001 -0.00001 1.88657 D64 -1.23761 -0.00000 0.00000 0.00000 0.00000 -1.23760 D65 -2.23445 -0.00000 0.00000 -0.00001 -0.00001 -2.23446 D66 0.92455 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14731 -0.00000 0.00000 -0.00001 -0.00001 -0.14732 D68 3.01169 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00001 -0.00001 0.00368 D86 -3.12475 -0.00000 0.00000 -0.00001 -0.00001 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95817 -0.00000 0.00000 -0.00007 -0.00007 -2.95825 D90 0.18627 -0.00000 0.00000 -0.00007 -0.00007 0.18620 D91 0.20058 -0.00000 0.00000 -0.00008 -0.00008 0.20051 D92 -2.93815 -0.00000 0.00000 -0.00008 -0.00008 -2.93823 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00001 0.00001 3.12315 D112 -0.01172 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.831568D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748106 -1.666351 2.622479 2 9 0 -3.555397 -0.966409 1.769294 3 9 0 -6.962339 -0.892100 -1.447332 4 8 0 -0.771058 0.250104 -1.225938 5 7 0 -2.107284 1.983592 0.748229 6 7 0 1.548475 -1.080828 0.259654 7 7 0 -1.831400 2.689220 -0.369663 8 7 0 -3.692631 3.487775 0.625289 9 7 0 8.589017 0.983229 -1.724633 10 6 0 -1.492578 -0.226755 -0.115885 11 6 0 -0.878227 -1.597559 0.293007 12 6 0 -1.353529 0.788748 1.046294 13 6 0 -2.971504 -0.419542 -0.464818 14 6 0 -0.803507 -2.546903 -0.904053 15 6 0 0.481440 -1.427274 0.908635 16 6 0 -3.932298 -0.775419 0.481624 17 6 0 -3.422678 -0.232975 -1.772411 18 6 0 2.645158 -0.978012 1.082925 19 6 0 -5.275447 -0.939927 0.183826 20 6 0 -4.760322 -0.388424 -2.123521 21 6 0 -3.225101 2.461878 1.316286 22 6 0 2.398283 -1.257592 2.404484 23 6 0 -5.667546 -0.739274 -1.133405 24 6 0 3.930253 -0.573913 0.500099 25 6 0 -2.810312 3.580032 -0.396353 26 6 0 5.129160 -0.655829 1.223960 27 6 0 3.962953 -0.088762 -0.816026 28 6 0 6.328583 -0.255192 0.657065 29 6 0 5.157639 0.313098 -1.393434 30 6 0 6.348405 0.233660 -0.657672 31 6 0 7.583533 0.646735 -1.246548 32 1 0 -1.543338 -2.020640 1.053516 33 1 0 -0.298601 1.051316 1.156143 34 1 0 -1.723734 0.385124 1.987497 35 1 0 -0.125568 -2.143522 -1.657501 36 1 0 -1.792202 -2.676839 -1.352167 37 1 0 -0.433345 -3.525591 -0.587633 38 1 0 -0.968634 1.203504 -1.299702 39 1 0 -2.689896 0.035173 -2.525503 40 1 0 -5.988764 -1.212162 0.953028 41 1 0 -5.102125 -0.241716 -3.142309 42 1 0 -3.647398 2.040618 2.217591 43 1 0 3.080202 -1.234557 3.243034 44 1 0 -2.879191 4.322346 -1.179242 45 1 0 5.130923 -1.048347 2.236129 46 1 0 3.033769 -0.031086 -1.373143 47 1 0 7.253803 -0.322583 1.220382 48 1 0 5.177851 0.690752 -2.410803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442745 0.000000 3 F 8.752930 4.686091 0.000000 4 O 4.559712 4.266598 6.299651 0.000000 5 N 4.998815 3.441237 6.054886 2.947510 0.000000 6 N 2.562493 5.323685 8.682360 3.059182 4.795202 7 N 5.880286 4.572847 6.349312 2.794068 1.350446 8 N 7.090411 4.600797 5.845515 4.737631 2.188837 9 N 9.348665 12.786532 15.666474 9.401976 11.023912 10 C 3.819913 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121701 6.367329 2.394272 3.813457 12 C 3.595656 2.907151 6.364131 2.406750 1.443829 13 C 4.992137 2.373025 4.137077 2.422745 2.827263 14 C 3.952127 4.149415 6.400370 2.815655 4.995524 15 C 1.750865 4.153214 7.826036 2.989774 4.285001 16 C 5.223332 1.355221 3.593833 3.736430 3.318720 17 C 6.226159 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238439 9.935471 4.302284 5.609709 19 C 6.538953 2.339440 2.347034 4.867559 4.347732 20 C 7.382438 4.115813 2.357923 4.138551 4.572966 21 C 5.876630 3.473826 5.731815 4.168593 1.341998 22 C 1.713969 5.994544 10.128737 5.049538 5.792115 23 C 7.491776 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602622 11.069882 5.075483 6.561574 25 C 7.021411 5.090708 6.192241 3.991890 2.086369 26 C 4.708572 8.707203 12.385313 6.452541 7.717447 27 C 4.964609 7.998733 10.972962 4.763792 6.602221 28 C 6.082430 9.971758 13.471554 7.362468 8.728364 29 C 6.284088 9.357189 12.179871 5.931396 7.756054 30 C 6.762602 10.267211 13.381584 7.142124 8.748571 31 C 8.187967 11.652181 14.628422 8.364026 9.983901 32 H 2.799622 2.381622 6.073995 3.308868 4.055258 33 H 3.260590 3.879935 7.413525 2.557237 2.075300 34 H 3.274407 2.286754 6.393147 3.354397 2.058640 35 H 4.394227 4.989213 6.953536 2.516416 5.171828 36 H 4.824113 3.972146 5.470344 3.102526 5.121578 37 H 3.893254 4.674583 7.092398 3.844133 5.910812 38 H 5.154296 4.562741 6.351209 0.976446 2.469633 39 H 6.420028 4.494167 4.502894 2.327446 3.853971 40 H 6.955485 2.578364 2.609984 5.840426 5.031965 41 H 8.335920 5.200134 2.599297 4.761566 5.390488 42 H 5.764200 3.041652 5.746419 4.830855 2.129372 43 H 2.451573 6.802573 11.089159 6.083431 6.594737 44 H 7.967111 6.092787 6.628304 4.585800 3.127419 45 H 4.443003 8.699242 12.642756 6.964571 7.987374 46 H 4.885012 7.359813 10.033396 3.818042 5.915199 47 H 6.789381 10.842262 14.475488 8.408974 9.652530 48 H 7.107216 9.822883 12.280795 6.081743 8.045130 6 7 8 9 10 6 N 0.000000 7 N 5.102241 0.000000 8 N 6.962401 2.256502 0.000000 9 N 7.600457 10.645723 12.752794 0.000000 10 C 3.180955 2.946543 4.380332 10.280598 0.000000 11 C 2.481331 4.441187 5.821676 10.017986 1.556831 12 C 3.540586 2.417661 3.596303 10.323278 1.549594 13 C 4.625189 3.312596 4.120132 11.713263 1.531712 14 C 3.005896 5.362753 6.863182 10.067507 2.545411 15 C 1.296058 4.891707 6.454523 8.858748 2.527377 16 C 5.493762 4.140313 4.272342 12.835254 2.571047 17 C 5.436957 3.610968 4.434617 12.073203 2.543502 18 C 1.375158 5.966420 7.766612 6.859905 4.372916 19 C 6.825798 5.033738 4.722790 14.126716 3.861158 20 C 6.779370 4.596357 4.870405 13.425549 3.838605 21 C 6.037737 2.199207 1.322319 12.288489 3.504497 22 C 2.313810 6.415874 7.923590 7.771491 4.749072 23 C 7.357189 5.201335 4.986104 14.372409 4.327629 24 C 2.446966 6.678410 8.638365 5.392421 5.468734 25 C 6.415060 1.323830 1.353053 11.766580 4.038157 26 C 3.732535 7.885327 9.764828 4.832320 6.769543 27 C 2.823293 6.441347 8.571871 4.834790 5.502005 28 C 4.867139 8.735506 10.697456 3.509377 7.859315 29 C 4.207350 7.452565 9.616709 3.511855 6.793302 30 C 5.060503 8.545287 10.632857 2.592412 7.873152 31 C 6.455621 9.673760 11.778250 1.163095 9.187883 32 H 3.327578 4.928611 5.928363 10.927303 2.141985 33 H 2.959970 2.712985 4.211601 9.343085 2.162661 34 H 3.980177 3.297977 3.919006 10.976815 2.202735 35 H 2.758119 5.284296 7.046033 9.258783 2.814124 36 H 4.037987 5.455405 6.747180 11.013834 2.760630 37 H 3.259198 6.373848 7.828246 10.150135 3.496690 38 H 3.739733 1.953635 4.042728 9.569627 1.929140 39 H 5.192913 3.525425 4.780526 11.346985 2.703412 40 H 7.570204 5.852689 5.241092 14.983368 4.725388 41 H 7.517177 5.193804 5.485488 13.818743 4.710446 42 H 6.369776 3.226828 2.152147 12.899187 3.902479 43 H 3.357139 7.250617 8.661656 7.742307 5.762666 44 H 7.132247 2.102471 2.148145 11.956878 4.873166 45 H 4.091630 8.320667 10.051185 5.636786 7.076563 46 H 2.444194 5.663648 7.849878 5.658017 4.701788 47 H 5.835127 9.702583 11.605921 3.487270 8.848389 48 H 4.841716 7.568998 9.784000 3.491765 7.113586 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529638 3.902941 3.069007 0.000000 15 C 1.502228 2.880419 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853257 4.482002 17 C 3.549968 3.642855 1.395766 3.601161 4.884311 18 C 3.663611 4.371760 5.852716 4.278176 2.216729 19 C 4.447465 4.371912 2.449428 4.874844 5.822766 20 C 4.729934 4.799968 2.439699 4.669316 6.144041 21 C 4.799369 2.524884 3.396943 5.990151 5.387961 22 C 3.912727 4.484226 6.145717 4.781235 2.437343 23 C 5.070392 5.069189 2.796047 5.194131 6.515619 24 C 4.920591 5.483934 6.970591 5.317219 3.576232 25 C 5.569167 3.463338 4.003407 6.467176 6.132841 26 C 6.151603 6.644067 8.278198 6.580360 4.721849 27 C 5.190707 5.701161 6.951219 5.363707 4.109380 28 C 7.339796 7.762484 9.368952 7.652173 5.968765 29 C 6.551822 6.969492 8.214746 6.629809 5.495021 30 C 7.515408 7.907680 9.344761 7.677375 6.295498 31 C 8.888671 9.227588 10.637521 8.981040 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845612 1.092650 3.454757 4.176903 2.610197 34 H 2.741753 1.088957 2.866751 4.219557 3.051478 35 H 2.160799 4.173320 3.534678 1.090872 2.732494 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704251 4.013088 1.093147 2.734701 38 H 3.223484 2.413268 2.709760 3.774832 3.728332 39 H 3.727192 3.887349 2.128965 3.585343 4.897900 40 H 5.167374 5.049529 3.426718 5.667202 6.473931 41 H 5.610795 5.714737 3.426387 5.366730 6.999421 42 H 4.960712 2.863730 3.701964 6.235201 5.548598 43 H 4.950110 5.345784 7.143918 5.831276 3.498589 44 H 6.420020 4.446006 4.796293 7.181280 6.979341 45 H 6.339340 6.843884 8.563867 6.879235 4.850105 46 H 4.531402 5.076829 6.085989 4.612382 3.697328 47 H 8.283448 8.680526 10.363697 8.624447 6.868947 48 H 7.015913 7.390538 8.451722 6.966302 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607990 6.747344 0.000000 19 C 1.385567 2.785569 7.971563 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417146 4.103818 6.807881 4.130214 4.723706 22 C 6.633712 7.237394 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865155 7.703644 1.467805 9.218401 9.079861 25 C 4.582538 4.099702 7.261280 5.181075 4.747030 26 C 9.092601 9.071437 2.508776 10.460327 10.444088 27 C 8.030591 7.448692 2.476563 9.331250 8.825806 28 C 10.275559 10.049375 3.777757 11.633845 11.432988 29 C 9.344927 8.606024 3.756578 10.625775 9.969508 30 C 10.392742 9.845529 4.267536 11.713213 11.222277 31 C 11.731304 11.053828 5.696824 13.035216 12.418188 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576206 5.447885 5.721538 34 H 2.914150 4.171973 4.665148 4.198054 5.169111 35 H 4.575888 3.812391 4.067588 5.600034 4.977799 36 H 3.399735 2.967747 5.339087 4.184392 3.826429 37 H 4.577054 4.602295 4.331063 5.543172 5.560889 38 H 3.984039 2.882579 4.847207 5.034262 4.194021 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084566 42 H 3.320364 4.597808 7.070775 3.958585 5.097460 43 H 7.550587 8.273168 2.218367 8.902946 9.538851 44 H 5.463948 4.625817 7.983084 5.940667 5.159620 45 H 9.235516 9.481419 2.741141 10.607367 10.829532 46 H 7.247088 6.471930 2.660819 8.502542 7.838278 47 H 11.219612 11.088376 4.657048 12.587203 12.470975 48 H 9.670089 8.673518 4.626602 10.893240 10.000722 21 22 23 24 25 21 C 0.000000 22 C 6.829427 0.000000 23 C 4.713162 8.822862 0.000000 24 C 7.815451 2.537919 9.737218 0.000000 25 C 2.086972 7.640468 5.231007 7.968318 0.000000 26 C 8.917527 3.035366 11.051379 1.402877 9.143476 27 C 7.919636 3.766436 9.657660 1.403077 7.714485 28 C 9.954392 4.416508 12.138667 2.424502 9.966847 29 C 9.068085 4.950283 10.879325 2.424609 8.669213 30 C 10.025640 5.215755 12.064658 2.800012 9.754413 31 C 11.255640 6.621429 13.323848 4.229328 10.833239 32 H 4.794825 4.236005 4.840827 5.688540 5.922405 33 H 3.252650 3.763322 6.105228 4.577659 3.887588 34 H 2.649063 4.456840 5.153440 5.924498 4.131686 35 H 6.297636 4.863581 5.741089 4.854749 6.446504 36 H 5.964919 5.804038 4.338237 6.371787 6.410816 37 H 6.875216 4.702628 5.954686 5.379270 7.495094 38 H 3.676757 5.578003 5.087417 5.513400 3.139380 39 H 4.575443 7.201776 3.376996 7.304219 4.136883 40 H 4.611764 8.511836 2.163332 9.949845 5.906650 41 H 5.541815 9.383765 2.145451 9.744811 5.234353 42 H 1.080808 6.889367 4.799789 8.197948 3.146937 43 H 7.558627 1.081069 9.793958 2.946647 8.433479 44 H 3.131877 8.475290 5.779016 8.553483 1.081059 45 H 9.109935 2.745805 11.316192 2.163446 9.561122 46 H 7.254058 4.022267 8.733377 2.146481 6.938846 47 H 10.842963 5.084527 13.140594 3.409980 10.914699 48 H 9.361500 5.891438 11.013599 3.410166 8.730217 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812782 6.127526 8.077198 7.505797 8.383892 33 H 5.690301 4.832190 6.773154 6.067607 6.938383 34 H 6.973430 6.357886 8.186567 7.667410 8.495839 35 H 6.174805 4.652539 7.111897 5.832408 6.968714 36 H 7.656773 6.333040 8.709107 7.565825 8.673108 37 H 6.516047 5.584926 7.613702 6.829638 7.754290 38 H 6.856316 5.120980 7.694551 6.191350 7.408903 39 H 8.699057 6.870085 9.567969 7.933639 9.231418 40 H 11.135132 10.169968 12.358011 11.492371 12.525594 41 H 11.131711 9.360055 12.045602 10.422530 11.726638 42 H 9.235047 8.464900 10.355008 9.672254 10.556908 43 H 2.934248 4.309068 4.265955 5.311103 5.296443 44 H 9.730945 8.148910 10.445525 8.983907 10.106330 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250130 3.316145 0.000000 34 H 9.856608 2.586999 1.779317 0.000000 35 H 8.208816 3.061827 4.260695 4.715314 0.000000 36 H 9.947950 2.505961 4.735146 4.531408 1.776323 37 H 9.061612 2.488037 4.899693 4.856963 1.774671 38 H 8.570436 4.032744 2.550153 3.470677 3.470066 39 H 10.370781 4.283729 4.506146 4.628509 3.475042 40 H 13.874469 4.519463 6.127198 4.670324 6.485319 41 H 12.857262 5.782256 6.574380 6.174250 5.530609 42 H 11.835412 4.719742 3.649635 2.548350 6.702734 43 H 6.631410 5.175813 4.582209 5.222791 5.926080 44 H 11.089781 6.855887 4.776307 5.183149 7.044049 45 H 4.584500 6.847604 5.920699 7.007352 6.632530 46 H 4.601720 5.549496 4.321293 5.839604 3.811123 47 H 2.670963 8.961079 7.676622 9.038003 8.127309 48 H 2.672964 8.032904 6.545581 8.189648 6.060267 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812267 0.000000 39 H 3.088298 4.639655 2.414607 0.000000 40 H 5.007029 6.211946 6.009321 4.953640 0.000000 41 H 4.482189 6.253615 4.750749 2.505188 4.301125 42 H 6.199946 7.012995 4.499765 5.237896 4.202582 43 H 6.851013 5.680481 6.555430 8.257256 9.353651 44 H 7.085199 8.241497 3.659497 4.497566 6.696775 45 H 7.966022 6.713527 7.401184 9.220215 11.194669 46 H 5.503676 4.984924 4.189133 5.838893 9.392131 47 H 9.694883 8.521763 8.734314 10.631877 13.275106 48 H 7.813004 7.251691 6.267116 7.895847 11.816503 41 42 43 44 45 41 H 0.000000 42 H 6.004483 0.000000 43 H 10.426353 7.552411 0.000000 44 H 5.442953 4.163520 9.270926 0.000000 45 H 11.588508 9.305964 2.292157 10.230886 0.000000 46 H 8.328691 7.862781 4.770701 7.345275 4.296478 47 H 13.103762 11.198898 4.726707 11.402242 2.462742 48 H 10.348068 10.056301 6.330310 8.923068 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631488 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4995162267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4451678346 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000001 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3483 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000344 -0.000001167 -0.000000551 2 9 0.000000192 -0.000000221 0.000000318 3 9 -0.000000268 0.000000886 0.000000769 4 8 -0.000000174 0.000000410 0.000000110 5 7 0.000000328 -0.000000184 0.000000762 6 7 0.000000144 -0.000000472 -0.000000473 7 7 0.000000339 0.000000412 0.000001243 8 7 0.000000575 0.000000407 0.000001533 9 7 -0.000000144 -0.000000227 -0.000001002 10 6 -0.000000032 0.000000212 0.000000239 11 6 0.000000045 -0.000000176 -0.000000321 12 6 0.000000175 -0.000000090 0.000000379 13 6 -0.000000043 0.000000311 0.000000386 14 6 -0.000000362 0.000000316 -0.000000451 15 6 -0.000000152 0.000000153 -0.000000344 16 6 -0.000000011 0.000000139 0.000000384 17 6 -0.000000312 0.000000716 0.000000325 18 6 0.000000233 -0.000000591 -0.000000568 19 6 -0.000000118 0.000000346 0.000000422 20 6 -0.000000372 0.000000898 0.000000603 21 6 0.000000363 -0.000000174 0.000001015 22 6 0.000000168 -0.000000489 -0.000000749 23 6 -0.000000110 0.000000729 0.000000733 24 6 -0.000000052 -0.000000487 -0.000000774 25 6 -0.000000080 -0.000000018 0.000001158 26 6 0.000000147 -0.000000698 -0.000000937 27 6 -0.000000056 -0.000000088 -0.000000527 28 6 0.000000086 -0.000000691 -0.000001020 29 6 -0.000000231 -0.000000023 -0.000000587 30 6 -0.000000117 -0.000000361 -0.000000835 31 6 -0.000000136 -0.000000211 -0.000000840 32 1 -0.000000015 -0.000000209 -0.000000287 33 1 0.000000208 -0.000000259 0.000000317 34 1 0.000000316 -0.000000411 0.000000384 35 1 -0.000000358 0.000000462 -0.000000565 36 1 -0.000000399 0.000000483 -0.000000437 37 1 -0.000000337 0.000000175 -0.000000873 38 1 -0.000000057 0.000000396 0.000000485 39 1 -0.000000338 0.000000852 0.000000408 40 1 0.000000090 0.000000191 0.000000575 41 1 -0.000000445 0.000001201 0.000000694 42 1 0.000000442 -0.000000355 0.000001136 43 1 0.000000385 -0.000001064 -0.000000771 44 1 0.000000160 0.000000520 0.000001593 45 1 0.000000269 -0.000001029 -0.000000978 46 1 -0.000000165 0.000000141 -0.000000439 47 1 0.000000162 -0.000000902 -0.000001102 48 1 -0.000000288 0.000000240 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001593 RMS 0.000000550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000058 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -8.64D-12 DEPred=-2.83D-11 R= 3.05D-01 Trust test= 3.05D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-7.69545784D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Quartic linear search produced a step of -0.39851. Iteration 1 RMS(Cart)= 0.00001458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 -0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 -0.00000 0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 -0.00000 0.00000 -0.00000 2.72844 R9 2.53601 0.00000 -0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 -0.00000 0.00000 2.44919 R11 2.59867 -0.00000 -0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 -0.00000 0.00000 0.00000 2.50168 R13 2.49882 0.00000 0.00000 -0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 -0.00000 0.00000 -0.00000 2.19793 R16 2.94198 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 -0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 -0.00000 0.00000 0.00000 2.89452 R19 2.89060 -0.00000 -0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 -0.00000 0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 -0.00000 0.00000 -0.00000 2.06481 R23 2.05783 0.00000 -0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 -0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 0.00000 2.61834 R30 2.62987 -0.00000 -0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 -0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 -0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 -0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 -0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 -0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 -0.00000 0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 -0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 0.00000 2.05023 R47 2.65094 -0.00000 -0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 -0.00000 0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 0.00000 2.70102 A1 1.56037 -0.00000 -0.00000 -0.00000 -0.00000 1.56037 A2 1.86159 0.00000 0.00000 -0.00000 0.00000 1.86160 A3 2.09053 -0.00000 -0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 -0.00000 0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 -0.00000 0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 -0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 -0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 -0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 -0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 -0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88477 A21 1.91841 -0.00000 -0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 -0.00000 -0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 -0.00000 0.00000 0.00000 2.14436 A28 2.10447 0.00000 0.00000 -0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 -0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 0.00000 1.89956 A34 1.89710 -0.00000 -0.00000 0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 -0.00000 0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 -0.00000 0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 0.00000 2.15579 A42 2.13190 -0.00000 -0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 -0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 0.00000 2.07270 A47 2.20881 0.00000 -0.00000 0.00000 -0.00000 2.20881 A48 2.04918 0.00000 -0.00000 0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 -0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 -0.00000 0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 -0.00000 0.00000 2.14068 A56 2.21432 -0.00000 -0.00000 0.00000 -0.00000 2.21432 A57 1.92203 0.00000 -0.00000 0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 0.00000 2.11033 A59 2.25076 -0.00000 -0.00000 0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 0.00000 2.06930 A61 2.08622 -0.00000 -0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 0.00000 -0.00000 0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 -0.00000 0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 0.00000 2.07634 A66 2.00544 0.00000 -0.00000 0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 -0.00000 0.00000 2.12206 A68 2.15565 -0.00000 -0.00000 0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 -0.00000 0.00000 -0.00000 2.10797 A70 2.09853 0.00000 -0.00000 0.00000 -0.00000 2.09853 A71 2.07660 -0.00000 0.00000 -0.00000 0.00000 2.07661 A72 2.10711 0.00000 -0.00000 0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 -0.00000 0.00000 2.07157 A74 2.10450 -0.00000 -0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 -0.00000 0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 -0.00000 0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 0.00000 2.09392 A82 2.09330 -0.00000 -0.00000 0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 -0.00000 0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00001 0.00527 D2 -3.12072 0.00000 -0.00000 0.00000 -0.00000 -3.12072 D3 -0.00480 -0.00000 -0.00000 -0.00000 -0.00001 -0.00481 D4 3.12487 -0.00000 -0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84285 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 -0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 -0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 -0.00000 -0.00000 -0.00000 -0.00000 -1.01686 D11 1.05958 -0.00000 -0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 -0.00000 -0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 -0.00000 -0.00000 -0.00000 1.93617 D14 -2.27056 -0.00000 -0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 -0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00411 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 -0.00000 0.00000 0.00000 0.00028 D23 -3.12615 0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 -0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23793 -0.00000 -0.00000 0.00000 0.00000 1.23793 D32 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 -0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 -0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 -0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 -0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 -0.00000 0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 -0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 -0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 -0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 -0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 -0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 -0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 -0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 -0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 -0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 -0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 -0.00000 -0.00000 -0.00000 -3.04497 D49 0.08918 0.00000 -0.00000 0.00000 -0.00000 0.08918 D50 1.16894 0.00000 -0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 -0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 -0.00000 0.00000 -0.00000 2.19176 D54 1.11657 0.00000 -0.00000 0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 -0.00000 0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 -0.00000 0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 -0.00000 0.00000 -0.00000 -1.04854 D58 3.13723 -0.00000 -0.00000 0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 -0.00000 0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 -0.00000 0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 -0.00000 0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 -0.00000 0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00001 1.88658 D64 -1.23760 0.00000 -0.00000 -0.00000 -0.00000 -1.23760 D65 -2.23446 0.00000 0.00000 0.00000 0.00001 -2.23445 D66 0.92455 -0.00000 -0.00000 -0.00000 -0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00000 0.00001 -0.14731 D68 3.01169 -0.00000 -0.00000 -0.00000 -0.00000 3.01169 D69 -0.00364 0.00000 0.00000 -0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 -0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 -0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 -0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 -0.00000 0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 -0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 -0.00000 0.00000 0.00000 3.13659 D78 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 -0.00000 0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 -0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 -0.00000 0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 -0.00000 0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 -0.00000 0.00000 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00027 -0.00000 0.00000 -0.00000 0.00000 0.00028 D89 -2.95825 0.00000 0.00003 -0.00001 0.00002 -2.95822 D90 0.18620 0.00000 0.00003 -0.00001 0.00002 0.18623 D91 0.20051 0.00000 0.00003 -0.00001 0.00002 0.20053 D92 -2.93823 0.00000 0.00003 -0.00001 0.00002 -2.93821 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 0.00000 -0.00000 0.00000 0.00000 0.00087 D95 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 -0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 -0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 -0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 -0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 -0.00000 0.00000 -3.11829 D105 3.13128 -0.00000 -0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 -0.00000 0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 -0.00000 0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 -0.00000 0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 -0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 -0.00000 0.00000 -3.13920 D111 3.12315 0.00000 -0.00000 0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 -0.00000 0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 -0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 -0.00000 0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 -0.00000 0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 -0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 -0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 -0.00000 0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.746177D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666354 2.622481 2 9 0 -3.555397 -0.966405 1.769297 3 9 0 -6.962339 -0.892108 -1.447328 4 8 0 -0.771059 0.250103 -1.225938 5 7 0 -2.107285 1.983596 0.748223 6 7 0 1.548476 -1.080828 0.259656 7 7 0 -1.831398 2.689221 -0.369670 8 7 0 -3.692632 3.487779 0.625276 9 7 0 8.589016 0.983234 -1.724630 10 6 0 -1.492579 -0.226754 -0.115884 11 6 0 -0.878227 -1.597557 0.293011 12 6 0 -1.353530 0.788752 1.046292 13 6 0 -2.971504 -0.419543 -0.464816 14 6 0 -0.803507 -2.546903 -0.904048 15 6 0 0.481440 -1.427271 0.908639 16 6 0 -3.932298 -0.775419 0.481627 17 6 0 -3.422679 -0.232980 -1.772409 18 6 0 2.645159 -0.978013 1.082926 19 6 0 -5.275447 -0.939929 0.183829 20 6 0 -4.760322 -0.388432 -2.123519 21 6 0 -3.225103 2.461883 1.316276 22 6 0 2.398285 -1.257591 2.404486 23 6 0 -5.667546 -0.739280 -1.133402 24 6 0 3.930254 -0.573915 0.500099 25 6 0 -2.810311 3.580031 -0.396366 26 6 0 5.129165 -0.655856 1.223951 27 6 0 3.962949 -0.088737 -0.816016 28 6 0 6.328588 -0.255218 0.657057 29 6 0 5.157635 0.313125 -1.393423 30 6 0 6.348405 0.233662 -0.657670 31 6 0 7.583533 0.646739 -1.246545 32 1 0 -1.543338 -2.020638 1.053520 33 1 0 -0.298602 1.051321 1.156141 34 1 0 -1.723736 0.385131 1.987496 35 1 0 -0.125569 -2.143522 -1.657497 36 1 0 -1.792202 -2.676840 -1.352161 37 1 0 -0.433345 -3.525590 -0.587627 38 1 0 -0.968634 1.203502 -1.299704 39 1 0 -2.689897 0.035167 -2.525502 40 1 0 -5.988764 -1.212163 0.953032 41 1 0 -5.102126 -0.241727 -3.142308 42 1 0 -3.647401 2.040626 2.217582 43 1 0 3.080205 -1.234554 3.243035 44 1 0 -2.879189 4.322343 -1.179257 45 1 0 5.130930 -1.048398 2.236112 46 1 0 3.033763 -0.031042 -1.373126 47 1 0 7.253811 -0.322629 1.220367 48 1 0 5.177844 0.690801 -2.410784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442748 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559716 4.266599 6.299651 0.000000 5 N 4.998825 3.441240 6.054888 2.947509 0.000000 6 N 2.562493 5.323685 8.682360 3.059184 4.795204 7 N 5.880294 4.572850 6.349316 2.794067 1.350446 8 N 7.090422 4.600801 5.845518 4.737629 2.188837 9 N 9.348664 12.786531 15.666475 9.401977 11.023909 10 C 3.819918 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121701 6.367328 2.394272 3.813458 12 C 3.595665 2.907152 6.364131 2.406750 1.443829 13 C 4.992140 2.373026 4.137077 2.422745 2.827263 14 C 3.952124 4.149415 6.400368 2.815654 4.995524 15 C 1.750865 4.153214 7.826035 2.989775 4.285003 16 C 5.223335 1.355221 3.593832 3.736430 3.318722 17 C 6.226162 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238440 9.935471 4.302287 5.609713 19 C 6.538956 2.339440 2.347033 4.867559 4.347734 20 C 7.382440 4.115813 2.357923 4.138550 4.572967 21 C 5.876642 3.473829 5.731815 4.168592 1.341998 22 C 1.713969 5.994546 10.128738 5.049541 5.792121 23 C 7.491778 3.597001 1.341043 4.996301 4.861072 24 C 3.977936 7.602623 11.069882 5.075485 6.561577 25 C 7.021421 5.090711 6.192244 3.991887 2.086369 26 C 4.708572 8.707207 12.385314 6.452547 7.717463 27 C 4.964609 7.998729 10.972962 4.763789 6.602208 28 C 6.082430 9.971761 13.471556 7.362473 8.728376 29 C 6.284087 9.357185 12.179871 5.931394 7.756041 30 C 6.762601 10.267211 13.381585 7.142126 8.748571 31 C 8.187966 11.652180 14.628423 8.364027 9.983899 32 H 2.799622 2.381622 6.073994 3.308868 4.055260 33 H 3.260600 3.879935 7.413525 2.557238 2.075300 34 H 3.274418 2.286754 6.393146 3.354398 2.058640 35 H 4.394225 4.989212 6.953534 2.516414 5.171827 36 H 4.824111 3.972146 5.470342 3.102525 5.121577 37 H 3.893249 4.674583 7.092396 3.844132 5.910813 38 H 5.154301 4.562742 6.351211 0.976446 2.469631 39 H 6.420031 4.494167 4.502894 2.327446 3.853970 40 H 6.955487 2.578363 2.609984 5.840426 5.031968 41 H 8.335922 5.200134 2.599296 4.761566 5.390488 42 H 5.764213 3.041654 5.746417 4.830854 2.129372 43 H 2.451573 6.802575 11.089160 6.083434 6.594743 44 H 7.967120 6.092790 6.628308 4.585797 3.127419 45 H 4.443003 8.699248 12.642758 6.964580 7.987400 46 H 4.885012 7.359807 10.033394 3.818033 5.915172 47 H 6.789381 10.842267 14.475491 8.408981 9.652549 48 H 7.107214 9.822877 12.280794 6.081737 8.045107 6 7 8 9 10 6 N 0.000000 7 N 5.102241 0.000000 8 N 6.962403 2.256502 0.000000 9 N 7.600457 10.645719 12.752790 0.000000 10 C 3.180957 2.946543 4.380332 10.280598 0.000000 11 C 2.481331 4.441188 5.821677 10.017986 1.556832 12 C 3.540588 2.417661 3.596303 10.323277 1.549594 13 C 4.625189 3.312599 4.120132 11.713263 1.531712 14 C 3.005895 5.362753 6.863181 10.067508 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527378 16 C 5.493763 4.140317 4.272345 12.835254 2.571047 17 C 5.436958 3.610971 4.434616 12.073204 2.543502 18 C 1.375158 5.966423 7.766617 6.859905 4.372918 19 C 6.825799 5.033743 4.722793 14.126716 3.861158 20 C 6.779371 4.596360 4.870405 13.425551 3.838605 21 C 6.037740 2.199207 1.322319 12.288487 3.504496 22 C 2.313810 6.415877 7.923597 7.771490 4.749074 23 C 7.357189 5.201339 4.986106 14.372409 4.327629 24 C 2.446966 6.678412 8.638368 5.392420 5.468735 25 C 6.415060 1.323830 1.353053 11.766576 4.038156 26 C 3.732533 7.885341 9.764846 4.832320 6.769548 27 C 2.823295 6.441330 8.571855 4.834790 5.502001 28 C 4.867138 8.735517 10.697471 3.509377 7.859319 29 C 4.207351 7.452548 9.616693 3.511854 6.793299 30 C 5.060503 8.545284 10.632856 2.592412 7.873153 31 C 6.455621 9.673757 11.778247 1.163095 9.187883 32 H 3.327578 4.928612 5.928365 10.927303 2.141985 33 H 2.959973 2.712983 4.211601 9.343084 2.162661 34 H 3.980181 3.297977 3.919007 10.976815 2.202735 35 H 2.758118 5.284293 7.046030 9.258785 2.814123 36 H 4.037987 5.455404 6.747178 11.013835 2.760630 37 H 3.259196 6.373848 7.828246 10.150136 3.496690 38 H 3.739734 1.953634 4.042725 9.569626 1.929140 39 H 5.192914 3.525427 4.780523 11.346987 2.703412 40 H 7.570204 5.852694 5.241097 14.983367 4.725388 41 H 7.517177 5.193808 5.485487 13.818745 4.710446 42 H 6.369779 3.226828 2.152147 12.899187 3.902478 43 H 3.357138 7.250620 8.661663 7.742304 5.762669 44 H 7.132247 2.102471 2.148144 11.956873 4.873165 45 H 4.091627 8.320691 10.051215 5.636786 7.076571 46 H 2.444198 5.663616 7.849846 5.658016 4.701779 47 H 5.835125 9.702602 11.605944 3.487270 8.848395 48 H 4.841718 7.568970 9.783971 3.491764 7.113580 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853256 4.482002 17 C 3.549967 3.642855 1.395766 3.601159 4.884311 18 C 3.663611 4.371764 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729933 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396943 5.990151 5.387963 22 C 3.912727 4.484231 6.145718 4.781234 2.437343 23 C 5.070392 5.069189 2.796047 5.194129 6.515619 24 C 4.920591 5.483937 6.970592 5.317218 3.576232 25 C 5.569166 3.463338 4.003406 6.467173 6.132841 26 C 6.151602 6.644080 8.278201 6.580352 4.721848 27 C 5.190709 5.701152 6.951217 5.363715 4.109381 28 C 7.339794 7.762494 9.368955 7.652167 5.968764 29 C 6.551823 6.969483 8.214744 6.629816 5.495021 30 C 7.515408 7.907681 9.344762 7.677375 6.295498 31 C 8.888671 9.227587 10.637522 8.981041 7.706235 32 H 1.095328 2.815804 2.628404 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051481 35 H 2.160799 4.173320 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413267 2.709761 3.774831 3.728332 39 H 3.727191 3.887349 2.128965 3.585341 4.897901 40 H 5.167373 5.049529 3.426718 5.667201 6.473931 41 H 5.610795 5.714738 3.426387 5.366728 6.999421 42 H 4.960714 2.863730 3.701963 6.235201 5.548601 43 H 4.950110 5.345789 7.143920 5.831276 3.498589 44 H 6.420019 4.446006 4.796293 7.181277 6.979341 45 H 6.339336 6.843904 8.563873 6.879220 4.850102 46 H 4.531406 5.076809 6.085983 4.612400 3.697331 47 H 8.283445 8.680541 10.363701 8.624437 6.868946 48 H 7.015916 7.390522 8.451718 6.966315 6.128703 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747346 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417147 4.103816 6.807886 4.130215 4.723705 22 C 6.633714 7.237396 1.373183 7.994898 8.514924 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865155 7.703645 1.467805 9.218401 9.079862 25 C 4.582540 4.099701 7.261283 5.181078 4.747030 26 C 9.092604 9.071440 2.508776 10.460330 10.444091 27 C 8.030588 7.448691 2.476563 9.331248 8.825806 28 C 10.275562 10.049378 3.777757 11.633847 11.432991 29 C 9.344925 8.606023 3.756578 10.625774 9.969508 30 C 10.392742 9.845531 4.267535 11.713213 11.222278 31 C 11.731304 11.053829 5.696823 13.035216 12.418189 32 H 2.754045 3.835821 4.316415 3.981574 4.806939 33 H 4.122584 4.470536 3.576211 5.447886 5.721539 34 H 2.914149 4.171972 4.665153 4.198053 5.169110 35 H 4.575887 3.812389 4.067587 5.600033 4.977797 36 H 3.399734 2.967745 5.339086 4.184390 3.826427 37 H 4.577054 4.602294 4.331060 5.543171 5.560887 38 H 3.984040 2.882580 4.847209 5.034264 4.194023 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320364 4.597806 7.070781 3.958585 5.097457 43 H 7.550588 8.273169 2.218366 8.902947 9.538852 44 H 5.463950 4.625817 7.983087 5.940670 5.159621 45 H 9.235521 9.481423 2.741140 10.607371 10.829534 46 H 7.247083 6.471927 2.660819 8.502538 7.838276 47 H 11.219617 11.088380 4.657047 12.587207 12.470978 48 H 9.670085 8.673516 4.626602 10.893236 10.000721 21 22 23 24 25 21 C 0.000000 22 C 6.829434 0.000000 23 C 4.713162 8.822863 0.000000 24 C 7.815455 2.537919 9.737218 0.000000 25 C 2.086972 7.640474 5.231009 7.968321 0.000000 26 C 8.917545 3.035367 11.051381 1.402877 9.143492 27 C 7.919622 3.766434 9.657659 1.403077 7.714468 28 C 9.954407 4.416508 12.138669 2.424502 9.966861 29 C 9.068071 4.950280 10.879324 2.424609 8.669196 30 C 10.025641 5.215753 12.064659 2.800011 9.754412 31 C 11.255639 6.621428 13.323848 4.229328 10.833236 32 H 4.794827 4.236005 4.840826 5.688540 5.922405 33 H 3.252651 3.763328 6.105228 4.577663 3.887588 34 H 2.649063 4.456846 5.153439 5.924501 4.131686 35 H 6.297634 4.863580 5.741087 4.854748 6.446500 36 H 5.964917 5.804037 4.338235 6.371787 6.410813 37 H 6.875216 4.702626 5.954684 5.379268 7.495092 38 H 3.676755 5.578006 5.087419 5.513402 3.139376 39 H 4.575441 7.201778 3.376996 7.304221 4.136880 40 H 4.611766 8.511836 2.163332 9.949845 5.906654 41 H 5.541813 9.383766 2.145451 9.744812 5.234352 42 H 1.080808 6.889375 4.799786 8.197953 3.146937 43 H 7.558634 1.081069 9.793959 2.946646 8.433484 44 H 3.131877 8.475294 5.779018 8.553484 1.081059 45 H 9.109964 2.745808 11.316194 2.163446 9.561151 46 H 7.254030 4.022264 8.733375 2.146481 6.938812 47 H 10.842986 5.084529 13.140597 3.409980 10.914721 48 H 9.361475 5.891435 11.013597 3.410165 8.730187 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812780 6.127528 8.077197 7.505799 8.383892 33 H 5.690317 4.832179 6.773166 6.067596 6.938384 34 H 6.973443 6.357878 8.186577 7.667402 8.495840 35 H 6.174797 4.652549 7.111891 5.832417 6.968715 36 H 7.656765 6.333048 8.709101 7.565833 8.673109 37 H 6.516034 5.584937 7.613692 6.829648 7.754290 38 H 6.856325 5.120971 7.694558 6.191342 7.408904 39 H 8.699060 6.870085 9.567972 7.933639 9.231419 40 H 11.135134 10.169966 12.358013 11.492369 12.525593 41 H 11.131713 9.360055 12.045604 10.422531 11.726640 42 H 9.235065 8.464888 10.355023 9.672242 10.556909 43 H 2.934251 4.309063 4.265955 5.311099 5.296441 44 H 9.730962 8.148891 10.445539 8.983887 10.106328 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250129 3.316147 0.000000 34 H 9.856608 2.587002 1.779317 0.000000 35 H 8.208818 3.061826 4.260694 4.715315 0.000000 36 H 9.947952 2.505960 4.735146 4.531408 1.776324 37 H 9.061613 2.488038 4.899694 4.856965 1.774671 38 H 8.570436 4.032744 2.550152 3.470676 3.470065 39 H 10.370782 4.283729 4.506147 4.628509 3.475040 40 H 13.874469 4.519462 6.127198 4.670323 6.485318 41 H 12.857264 5.782255 6.574380 6.174249 5.530607 42 H 11.835412 4.719744 3.649636 2.548351 6.702733 43 H 6.631407 5.175814 4.582214 5.222797 5.926079 44 H 11.089777 6.855888 4.776306 5.183149 7.044044 45 H 4.584501 6.847600 5.920724 7.007372 6.632516 46 H 4.601719 5.549500 4.321267 5.839587 3.811143 47 H 2.670963 8.961077 7.676640 9.038018 8.127299 48 H 2.672963 8.032907 6.545562 8.189634 6.060282 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967124 4.812266 0.000000 39 H 3.088295 4.639653 2.414609 0.000000 40 H 5.007027 6.211945 6.009323 4.953640 0.000000 41 H 4.482186 6.253613 4.750751 2.505188 4.301126 42 H 6.199945 7.012997 4.499763 5.237893 4.202582 43 H 6.851012 5.680480 6.555432 8.257257 9.353652 44 H 7.085195 8.241495 3.659494 4.497564 6.696780 45 H 7.966009 6.713504 7.401198 9.220218 11.194673 46 H 5.503692 4.984948 4.189113 5.838890 9.392126 47 H 9.694873 8.521747 8.734325 10.631881 13.275109 48 H 7.813017 7.251710 6.267101 7.895845 11.816499 41 42 43 44 45 41 H 0.000000 42 H 6.004479 0.000000 43 H 10.426354 7.552420 0.000000 44 H 5.442954 4.163520 9.270931 0.000000 45 H 11.588510 9.305994 2.292166 10.230915 0.000000 46 H 8.328690 7.862757 4.770696 7.345240 4.296478 47 H 13.103765 11.198922 4.726710 11.402265 2.462743 48 H 10.348069 10.056279 6.330304 8.923035 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864514 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992059076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448575274 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2767. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2767. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1409 425. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000218 -0.000000554 -0.000000481 2 9 0.000000197 -0.000000207 0.000000265 3 9 -0.000000288 0.000000895 0.000000775 4 8 -0.000000136 0.000000349 0.000000208 5 7 0.000000190 -0.000000024 0.000000964 6 7 -0.000000143 -0.000000120 -0.000000484 7 7 0.000000140 0.000000136 0.000000785 8 7 0.000000302 -0.000000120 0.000001423 9 7 -0.000000215 -0.000000228 -0.000000939 10 6 -0.000000045 0.000000120 0.000000158 11 6 -0.000000070 -0.000000031 -0.000000267 12 6 0.000000261 -0.000000271 0.000000404 13 6 -0.000000107 0.000000340 0.000000339 14 6 -0.000000319 0.000000292 -0.000000558 15 6 0.000000151 -0.000000440 -0.000000520 16 6 0.000000071 0.000000174 0.000000358 17 6 -0.000000246 0.000000714 0.000000476 18 6 0.000000021 -0.000000452 -0.000000647 19 6 -0.000000047 0.000000334 0.000000535 20 6 -0.000000304 0.000000915 0.000000585 21 6 0.000000374 -0.000000006 0.000001166 22 6 0.000000285 -0.000000985 -0.000000613 23 6 -0.000000209 0.000000709 0.000000643 24 6 0.000000093 -0.000000411 -0.000000659 25 6 0.000000335 0.000000482 0.000001510 26 6 0.000000155 -0.000000746 -0.000000885 27 6 -0.000000154 -0.000000078 -0.000000594 28 6 0.000000061 -0.000000661 -0.000000932 29 6 -0.000000152 -0.000000043 -0.000000686 30 6 -0.000000071 -0.000000327 -0.000000821 31 6 -0.000000018 -0.000000221 -0.000000956 32 1 0.000000011 -0.000000161 -0.000000288 33 1 0.000000271 -0.000000288 0.000000338 34 1 0.000000325 -0.000000400 0.000000362 35 1 -0.000000398 0.000000424 -0.000000525 36 1 -0.000000377 0.000000474 -0.000000431 37 1 -0.000000338 0.000000173 -0.000000853 38 1 -0.000000081 0.000000425 0.000000467 39 1 -0.000000357 0.000000856 0.000000416 40 1 0.000000055 0.000000187 0.000000564 41 1 -0.000000463 0.000001202 0.000000681 42 1 0.000000515 -0.000000307 0.000001040 43 1 0.000000396 -0.000001110 -0.000000754 44 1 0.000000172 0.000000516 0.000001553 45 1 0.000000249 -0.000000984 -0.000001010 46 1 -0.000000198 0.000000107 -0.000000440 47 1 0.000000170 -0.000000874 -0.000001107 48 1 -0.000000284 0.000000226 -0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001553 RMS 0.000000542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000031 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= -2.00D-11 DEPred=-1.75D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.86437005D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.91059 -0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 -0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00001 -0.00001 0.00526 D2 -3.12072 -0.00000 0.00000 0.00000 0.00000 -3.12072 D3 -0.00481 0.00000 0.00000 0.00001 0.00001 -0.00480 D4 3.12487 0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84285 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 -0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 -0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00001 -0.00001 1.88657 D64 -1.23760 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23445 -0.00000 0.00000 -0.00001 -0.00001 -2.23446 D66 0.92455 0.00000 0.00000 -0.00000 -0.00000 0.92455 D67 -0.14731 -0.00000 0.00000 -0.00001 -0.00001 -0.14732 D68 3.01169 0.00000 0.00000 -0.00000 -0.00000 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 -0.00000 -0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12872 D88 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D89 -2.95822 -0.00000 0.00000 -0.00001 -0.00001 -2.95824 D90 0.18623 -0.00000 0.00000 -0.00001 -0.00001 0.18621 D91 0.20053 -0.00000 0.00000 -0.00002 -0.00002 0.20051 D92 -2.93821 -0.00000 0.00000 -0.00002 -0.00002 -2.93822 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00000 -0.00000 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11829 -0.00000 0.00000 -0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 -0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.802045D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748106 -1.666345 2.622481 2 9 0 -3.555398 -0.966410 1.769294 3 9 0 -6.962338 -0.892104 -1.447333 4 8 0 -0.771058 0.250106 -1.225937 5 7 0 -2.107287 1.983593 0.748229 6 7 0 1.548476 -1.080828 0.259654 7 7 0 -1.831402 2.689221 -0.369663 8 7 0 -3.692634 3.487775 0.625287 9 7 0 8.589018 0.983225 -1.724634 10 6 0 -1.492579 -0.226754 -0.115884 11 6 0 -0.878226 -1.597558 0.293008 12 6 0 -1.353531 0.788750 1.046294 13 6 0 -2.971504 -0.419542 -0.464818 14 6 0 -0.803506 -2.546902 -0.904052 15 6 0 0.481440 -1.427271 0.908636 16 6 0 -3.932298 -0.775421 0.481624 17 6 0 -3.422678 -0.232976 -1.772411 18 6 0 2.645159 -0.978011 1.082925 19 6 0 -5.275447 -0.939930 0.183826 20 6 0 -4.760321 -0.388426 -2.123521 21 6 0 -3.225104 2.461879 1.316285 22 6 0 2.398283 -1.257587 2.404485 23 6 0 -5.667545 -0.739277 -1.133405 24 6 0 3.930254 -0.573914 0.500098 25 6 0 -2.810314 3.580032 -0.396355 26 6 0 5.129162 -0.655837 1.223957 27 6 0 3.962953 -0.088756 -0.816024 28 6 0 6.328586 -0.255201 0.657062 29 6 0 5.157639 0.313103 -1.393432 30 6 0 6.348406 0.233658 -0.657672 31 6 0 7.583535 0.646732 -1.246548 32 1 0 -1.543337 -2.020639 1.053517 33 1 0 -0.298603 1.051318 1.156144 34 1 0 -1.723736 0.385125 1.987497 35 1 0 -0.125568 -2.143520 -1.657500 36 1 0 -1.792201 -2.676839 -1.352166 37 1 0 -0.433343 -3.525589 -0.587632 38 1 0 -0.968634 1.203505 -1.299701 39 1 0 -2.689896 0.035173 -2.525502 40 1 0 -5.988764 -1.212165 0.953028 41 1 0 -5.102125 -0.241719 -3.142310 42 1 0 -3.647401 2.040619 2.217590 43 1 0 3.080203 -1.234551 3.243035 44 1 0 -2.879194 4.322346 -1.179243 45 1 0 5.130925 -1.048361 2.236124 46 1 0 3.033768 -0.031075 -1.373139 47 1 0 7.253806 -0.322598 1.220378 48 1 0 5.177851 0.690762 -2.410799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442745 0.000000 3 F 8.752930 4.686091 0.000000 4 O 4.559711 4.266599 6.299652 0.000000 5 N 4.998814 3.441238 6.054886 2.947510 0.000000 6 N 2.562493 5.323685 8.682360 3.059183 4.795204 7 N 5.880284 4.572847 6.349312 2.794068 1.350446 8 N 7.090410 4.600799 5.845516 4.737630 2.188836 9 N 9.348665 12.786534 15.666475 9.401978 11.023916 10 C 3.819913 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813457 12 C 3.595655 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373025 4.137077 2.422745 2.827262 14 C 3.952128 4.149414 6.400369 2.815656 4.995524 15 C 1.750865 4.153214 7.826036 2.989774 4.285001 16 C 5.223332 1.355221 3.593833 3.736430 3.318720 17 C 6.226159 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238440 9.935471 4.302284 5.609711 19 C 6.538953 2.339440 2.347034 4.867560 4.347732 20 C 7.382437 4.115813 2.357923 4.138551 4.572966 21 C 5.876630 3.473827 5.731815 4.168593 1.341998 22 C 1.713969 5.994545 10.128737 5.049537 5.792115 23 C 7.491776 3.597001 1.341043 4.996301 4.861070 24 C 3.977937 7.602623 11.069882 5.075484 6.561578 25 C 7.021410 5.090709 6.192242 3.991890 2.086369 26 C 4.708572 8.707205 12.385314 6.452543 7.717454 27 C 4.964609 7.998733 10.972963 4.763792 6.602221 28 C 6.082430 9.971760 13.471555 7.362470 8.728371 29 C 6.284088 9.357189 12.179872 5.931397 7.756055 30 C 6.762601 10.267212 13.381585 7.142126 8.748575 31 C 8.187967 11.652182 14.628423 8.364028 9.983905 32 H 2.799622 2.381622 6.073995 3.308868 4.055258 33 H 3.260589 3.879935 7.413525 2.557237 2.075300 34 H 3.274407 2.286754 6.393146 3.354398 2.058640 35 H 4.394228 4.989212 6.953535 2.516416 5.171828 36 H 4.824113 3.972145 5.470343 3.102527 5.121578 37 H 3.893255 4.674583 7.092398 3.844133 5.910812 38 H 5.154294 4.562741 6.351210 0.976446 2.469632 39 H 6.420028 4.494167 4.502894 2.327446 3.853971 40 H 6.955485 2.578363 2.609984 5.840426 5.031966 41 H 8.335920 5.200134 2.599297 4.761566 5.390488 42 H 5.764200 3.041653 5.746419 4.830855 2.129372 43 H 2.451573 6.802573 11.089159 6.083430 6.594737 44 H 7.967109 6.092787 6.628305 4.585799 3.127419 45 H 4.443003 8.699244 12.642756 6.964574 7.987383 46 H 4.885012 7.359813 10.033396 3.818041 5.915195 47 H 6.789381 10.842264 14.475489 8.408977 9.652539 48 H 7.107215 9.822883 12.280795 6.081743 8.045129 6 7 8 9 10 6 N 0.000000 7 N 5.102243 0.000000 8 N 6.962403 2.256502 0.000000 9 N 7.600457 10.645728 12.752800 0.000000 10 C 3.180956 2.946543 4.380332 10.280599 0.000000 11 C 2.481331 4.441187 5.821676 10.017986 1.556831 12 C 3.540588 2.417661 3.596303 10.323282 1.549594 13 C 4.625189 3.312596 4.120132 11.713265 1.531712 14 C 3.005895 5.362753 6.863182 10.067506 2.545411 15 C 1.296058 4.891707 6.454523 8.858748 2.527377 16 C 5.493763 4.140314 4.272343 12.835255 2.571047 17 C 5.436958 3.610969 4.434616 12.073205 2.543502 18 C 1.375158 5.966422 7.766614 6.859905 4.372917 19 C 6.825799 5.033739 4.722791 14.126717 3.861158 20 C 6.779371 4.596357 4.870405 13.425551 3.838605 21 C 6.037740 2.199207 1.322319 12.288494 3.504497 22 C 2.313810 6.415873 7.923591 7.771491 4.749072 23 C 7.357189 5.201336 4.986105 14.372410 4.327629 24 C 2.446966 6.678413 8.638368 5.392421 5.468735 25 C 6.415062 1.323830 1.353053 11.766585 4.038157 26 C 3.732534 7.885334 9.764836 4.832320 6.769545 27 C 2.823294 6.441346 8.571871 4.834790 5.502005 28 C 4.867139 8.735513 10.697464 3.509377 7.859317 29 C 4.207350 7.452565 9.616710 3.511855 6.793303 30 C 5.060503 8.545291 10.632862 2.592412 7.873154 31 C 6.455622 9.673765 11.778255 1.163095 9.187884 32 H 3.327578 4.928611 5.928363 10.927303 2.141985 33 H 2.959973 2.712984 4.211601 9.343089 2.162661 34 H 3.980180 3.297977 3.919007 10.976818 2.202735 35 H 2.758118 5.284295 7.046032 9.258782 2.814123 36 H 4.037987 5.455405 6.747179 11.013833 2.760630 37 H 3.259196 6.373848 7.828246 10.150132 3.496690 38 H 3.739734 1.953635 4.042728 9.569630 1.929140 39 H 5.192914 3.525425 4.780525 11.346987 2.703412 40 H 7.570205 5.852690 5.241093 14.983369 4.725388 41 H 7.517177 5.193804 5.485488 13.818744 4.710446 42 H 6.369778 3.226828 2.152147 12.899192 3.902479 43 H 3.357138 7.250616 8.661656 7.742306 5.762666 44 H 7.132249 2.102471 2.148145 11.956884 4.873166 45 H 4.091629 8.320676 10.051195 5.636786 7.076566 46 H 2.444195 5.663643 7.849873 5.658017 4.701787 47 H 5.835126 9.702592 11.605931 3.487270 8.848391 48 H 4.841717 7.568996 9.783998 3.491764 7.113586 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529638 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482001 17 C 3.549968 3.642855 1.395766 3.601161 4.884311 18 C 3.663611 4.371762 5.852717 4.278176 2.216729 19 C 4.447465 4.371912 2.449428 4.874843 5.822766 20 C 4.729934 4.799968 2.439699 4.669316 6.144041 21 C 4.799370 2.524884 3.396944 5.990151 5.387962 22 C 3.912726 4.484226 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194130 6.515619 24 C 4.920591 5.483936 6.970592 5.317218 3.576232 25 C 5.569167 3.463338 4.003407 6.467175 6.132841 26 C 6.151603 6.644073 8.278199 6.580357 4.721849 27 C 5.190708 5.701161 6.951220 5.363708 4.109380 28 C 7.339795 7.762490 9.368953 7.652170 5.968764 29 C 6.551822 6.969493 8.214746 6.629810 5.495021 30 C 7.515408 7.907683 9.344762 7.677374 6.295498 31 C 8.888671 9.227591 10.637523 8.981039 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845612 1.092650 3.454757 4.176904 2.610198 34 H 2.741753 1.088957 2.866751 4.219557 3.051479 35 H 2.160799 4.173320 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704251 4.013087 1.093147 2.734701 38 H 3.223484 2.413268 2.709760 3.774832 3.728331 39 H 3.727192 3.887349 2.128965 3.585343 4.897900 40 H 5.167373 5.049529 3.426718 5.667201 6.473931 41 H 5.610796 5.714737 3.426387 5.366730 6.999421 42 H 4.960713 2.863730 3.701964 6.235201 5.548599 43 H 4.950110 5.345784 7.143918 5.831277 3.498589 44 H 6.420020 4.446006 4.796293 7.181279 6.979341 45 H 6.339339 6.843891 8.563869 6.879230 4.850103 46 H 4.531404 5.076826 6.085988 4.612387 3.697329 47 H 8.283447 8.680533 10.363699 8.624443 6.868947 48 H 7.015915 7.390538 8.451722 6.966304 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417146 4.103818 6.807883 4.130215 4.723706 22 C 6.633712 7.237394 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865155 7.703644 1.467805 9.218401 9.079861 25 C 4.582539 4.099702 7.261281 5.181076 4.747030 26 C 9.092602 9.071438 2.508776 10.460328 10.444089 27 C 8.030591 7.448692 2.476563 9.331250 8.825807 28 C 10.275561 10.049377 3.777757 11.633846 11.432990 29 C 9.344928 8.606025 3.756578 10.625776 9.969509 30 C 10.392743 9.845530 4.267536 11.713214 11.222278 31 C 11.731305 11.053829 5.696823 13.035217 12.418189 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576208 5.447885 5.721538 34 H 2.914149 4.171973 4.665151 4.198053 5.169110 35 H 4.575887 3.812390 4.067587 5.600033 4.977798 36 H 3.399734 2.967747 5.339087 4.184390 3.826429 37 H 4.577054 4.602295 4.331062 5.543172 5.560889 38 H 3.984040 2.882579 4.847207 5.034263 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084566 42 H 3.320364 4.597808 7.070777 3.958586 5.097460 43 H 7.550587 8.273168 2.218366 8.902946 9.538851 44 H 5.463949 4.625817 7.983085 5.940668 5.159620 45 H 9.235517 9.481420 2.741140 10.607369 10.829533 46 H 7.247088 6.471930 2.660819 8.502542 7.838278 47 H 11.219614 11.088378 4.657048 12.587205 12.470977 48 H 9.670089 8.673519 4.626602 10.893240 10.000722 21 22 23 24 25 21 C 0.000000 22 C 6.829428 0.000000 23 C 4.713162 8.822862 0.000000 24 C 7.815455 2.537919 9.737218 0.000000 25 C 2.086972 7.640468 5.231008 7.968322 0.000000 26 C 8.917535 3.035366 11.051380 1.402877 9.143483 27 C 7.919636 3.766436 9.657660 1.403077 7.714485 28 C 9.954400 4.416508 12.138668 2.424502 9.966855 29 C 9.068085 4.950282 10.879326 2.424609 8.669214 30 C 10.025645 5.215754 12.064659 2.800011 9.754418 31 C 11.255645 6.621429 13.323849 4.229328 10.833244 32 H 4.794825 4.236005 4.840827 5.688540 5.922405 33 H 3.252650 3.763322 6.105228 4.577663 3.887588 34 H 2.649063 4.456840 5.153440 5.924501 4.131686 35 H 6.297636 4.863581 5.741088 4.854748 6.446503 36 H 5.964918 5.804038 4.338236 6.371787 6.410816 37 H 6.875216 4.702628 5.954685 5.379268 7.495094 38 H 3.676757 5.578002 5.087418 5.513402 3.139379 39 H 4.575443 7.201776 3.376996 7.304220 4.136883 40 H 4.611764 8.511836 2.163332 9.949845 5.906651 41 H 5.541815 9.383765 2.145451 9.744811 5.234353 42 H 1.080808 6.889368 4.799788 8.197951 3.146937 43 H 7.558627 1.081069 9.793958 2.946647 8.433478 44 H 3.131877 8.475289 5.779016 8.553486 1.081059 45 H 9.109945 2.745806 11.316193 2.163446 9.561132 46 H 7.254054 4.022266 8.733377 2.146481 6.938840 47 H 10.842973 5.084528 13.140595 3.409980 10.914709 48 H 9.361499 5.891437 11.013599 3.410166 8.730215 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812781 6.127527 8.077198 7.505798 8.383892 33 H 5.690308 4.832191 6.773160 6.067608 6.938387 34 H 6.973436 6.357887 8.186572 7.667411 8.495842 35 H 6.174802 4.652541 7.111894 5.832410 6.968713 36 H 7.656770 6.333042 8.709105 7.565827 8.673108 37 H 6.516042 5.584927 7.613697 6.829638 7.754287 38 H 6.856320 5.120980 7.694554 6.191351 7.408905 39 H 8.699058 6.870086 9.567970 7.933640 9.231419 40 H 11.135133 10.169968 12.358013 11.492372 12.525595 41 H 11.131712 9.360055 12.045603 10.422531 11.726639 42 H 9.235055 8.464900 10.355015 9.672255 10.556912 43 H 2.934249 4.309066 4.265955 5.311101 5.296442 44 H 9.730952 8.148909 10.445533 8.983907 10.106335 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250134 3.316146 0.000000 34 H 9.856611 2.586999 1.779317 0.000000 35 H 8.208816 3.061827 4.260695 4.715314 0.000000 36 H 9.947950 2.505961 4.735146 4.531408 1.776323 37 H 9.061610 2.488038 4.899693 4.856963 1.774671 38 H 8.570439 4.032744 2.550152 3.470677 3.470066 39 H 10.370782 4.283730 4.506146 4.628509 3.475041 40 H 13.874470 4.519463 6.127198 4.670324 6.485318 41 H 12.857263 5.782256 6.574380 6.174250 5.530608 42 H 11.835417 4.719742 3.649635 2.548350 6.702734 43 H 6.631409 5.175814 4.582209 5.222792 5.926081 44 H 11.089786 6.855887 4.776306 5.183149 7.044047 45 H 4.584500 6.847603 5.920708 7.007359 6.632526 46 H 4.601720 5.549498 4.321289 5.839602 3.811127 47 H 2.670963 8.961078 7.676630 9.038009 8.127306 48 H 2.672964 8.032905 6.545581 8.189648 6.060270 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812267 0.000000 39 H 3.088298 4.639655 2.414608 0.000000 40 H 5.007027 6.211945 6.009322 4.953640 0.000000 41 H 4.482189 6.253615 4.750750 2.505188 4.301126 42 H 6.199945 7.012996 4.499765 5.237896 4.202582 43 H 6.851013 5.680482 6.555429 8.257255 9.353651 44 H 7.085198 8.241497 3.659497 4.497566 6.696776 45 H 7.966018 6.713519 7.401188 9.220216 11.194671 46 H 5.503680 4.984929 4.189130 5.838893 9.392131 47 H 9.694879 8.521756 8.734318 10.631878 13.275107 48 H 7.813007 7.251694 6.267115 7.895847 11.816504 41 42 43 44 45 41 H 0.000000 42 H 6.004482 0.000000 43 H 10.426352 7.552412 0.000000 44 H 5.442953 4.163520 9.270925 0.000000 45 H 11.588508 9.305974 2.292160 10.230896 0.000000 46 H 8.328691 7.862778 4.770700 7.345270 4.296478 47 H 13.103763 11.198908 4.726708 11.402253 2.462742 48 H 10.348069 10.056300 6.330308 8.923065 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4994117082 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450633157 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3145. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 1459 484. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000344 -0.000001098 -0.000000551 2 9 0.000000184 -0.000000215 0.000000308 3 9 -0.000000269 0.000000890 0.000000777 4 8 -0.000000191 0.000000382 0.000000149 5 7 0.000000273 -0.000000096 0.000000811 6 7 0.000000059 -0.000000401 -0.000000484 7 7 0.000000280 0.000000390 0.000001185 8 7 0.000000487 0.000000339 0.000001602 9 7 -0.000000177 -0.000000221 -0.000000967 10 6 -0.000000035 0.000000171 0.000000219 11 6 -0.000000031 -0.000000082 -0.000000316 12 6 0.000000196 -0.000000136 0.000000400 13 6 -0.000000045 0.000000333 0.000000320 14 6 -0.000000326 0.000000314 -0.000000500 15 6 -0.000000042 0.000000044 -0.000000383 16 6 0.000000007 0.000000150 0.000000381 17 6 -0.000000278 0.000000714 0.000000400 18 6 0.000000151 -0.000000590 -0.000000628 19 6 -0.000000082 0.000000340 0.000000482 20 6 -0.000000348 0.000000901 0.000000604 21 6 0.000000376 -0.000000216 0.000001023 22 6 0.000000203 -0.000000560 -0.000000668 23 6 -0.000000151 0.000000724 0.000000673 24 6 0.000000030 -0.000000477 -0.000000721 25 6 0.000000049 0.000000039 0.000001136 26 6 0.000000085 -0.000000713 -0.000000913 27 6 -0.000000125 -0.000000121 -0.000000525 28 6 0.000000066 -0.000000724 -0.000000879 29 6 -0.000000274 -0.000000020 -0.000000665 30 6 -0.000000124 -0.000000340 -0.000000831 31 6 0.000000032 -0.000000190 -0.000000960 32 1 0.000000003 -0.000000206 -0.000000292 33 1 0.000000224 -0.000000278 0.000000325 34 1 0.000000326 -0.000000404 0.000000367 35 1 -0.000000377 0.000000445 -0.000000541 36 1 -0.000000391 0.000000484 -0.000000427 37 1 -0.000000337 0.000000173 -0.000000859 38 1 -0.000000072 0.000000383 0.000000481 39 1 -0.000000342 0.000000853 0.000000413 40 1 0.000000074 0.000000190 0.000000568 41 1 -0.000000454 0.000001199 0.000000690 42 1 0.000000464 -0.000000325 0.000001098 43 1 0.000000376 -0.000001071 -0.000000768 44 1 0.000000157 0.000000531 0.000001579 45 1 0.000000272 -0.000001006 -0.000001007 46 1 -0.000000170 0.000000140 -0.000000433 47 1 0.000000198 -0.000000895 -0.000001109 48 1 -0.000000275 0.000000255 -0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001602 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000045 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 3.05D-11 DEPred=-3.80D-12 R=-8.01D+00 Trust test=-8.01D+00 RLast= 3.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-4.76610299D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00001 0.00001 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D3 -0.00480 -0.00000 0.00000 -0.00001 -0.00001 -0.00481 D4 3.12487 -0.00000 0.00000 -0.00001 -0.00001 3.12486 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 0.00000 0.00000 -2.99060 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00411 -0.00000 0.00000 -0.00001 -0.00001 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00322 0.00000 0.00000 0.00001 0.00001 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00001 -0.00001 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00001 0.00001 1.88658 D64 -1.23761 0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00001 0.00001 -2.23445 D66 0.92455 -0.00000 0.00000 -0.00000 -0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00001 0.00001 -0.14731 D68 3.01169 -0.00000 0.00000 -0.00000 -0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00001 0.00001 0.00369 D86 -3.12476 0.00000 0.00000 0.00001 0.00001 -3.12476 D87 3.12872 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95824 0.00000 0.00000 0.00004 0.00004 -2.95820 D90 0.18621 0.00000 0.00000 0.00004 0.00004 0.18625 D91 0.20051 0.00000 0.00000 0.00004 0.00004 0.20056 D92 -2.93822 0.00000 0.00000 0.00004 0.00004 -2.93818 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.362523D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748110 -1.666350 2.622485 2 9 0 -3.555397 -0.966401 1.769299 3 9 0 -6.962339 -0.892114 -1.447327 4 8 0 -0.771060 0.250101 -1.225939 5 7 0 -2.107286 1.983598 0.748218 6 7 0 1.548476 -1.080829 0.259657 7 7 0 -1.831397 2.689221 -0.369676 8 7 0 -3.692633 3.487780 0.625265 9 7 0 8.589016 0.983237 -1.724628 10 6 0 -1.492579 -0.226754 -0.115883 11 6 0 -0.878226 -1.597556 0.293015 12 6 0 -1.353531 0.788756 1.046290 13 6 0 -2.971504 -0.419544 -0.464815 14 6 0 -0.803507 -2.546904 -0.904042 15 6 0 0.481441 -1.427269 0.908641 16 6 0 -3.932298 -0.775419 0.481629 17 6 0 -3.422679 -0.232985 -1.772409 18 6 0 2.645160 -0.978013 1.082927 19 6 0 -5.275447 -0.939930 0.183831 20 6 0 -4.760322 -0.388438 -2.123518 21 6 0 -3.225105 2.461886 1.316268 22 6 0 2.398286 -1.257586 2.404488 23 6 0 -5.667546 -0.739284 -1.133400 24 6 0 3.930254 -0.573915 0.500099 25 6 0 -2.810312 3.580030 -0.396377 26 6 0 5.129169 -0.655884 1.223942 27 6 0 3.962946 -0.088711 -0.816006 28 6 0 6.328592 -0.255244 0.657048 29 6 0 5.157631 0.313152 -1.393413 30 6 0 6.348405 0.233663 -0.657668 31 6 0 7.583533 0.646741 -1.246543 32 1 0 -1.543337 -2.020635 1.053525 33 1 0 -0.298603 1.051325 1.156139 34 1 0 -1.723737 0.385137 1.987495 35 1 0 -0.125570 -2.143524 -1.657492 36 1 0 -1.792203 -2.676843 -1.352155 37 1 0 -0.433344 -3.525591 -0.587621 38 1 0 -0.968634 1.203500 -1.299706 39 1 0 -2.689897 0.035160 -2.525502 40 1 0 -5.988763 -1.212162 0.953035 41 1 0 -5.102126 -0.241736 -3.142307 42 1 0 -3.647405 2.040631 2.217574 43 1 0 3.080206 -1.234544 3.243036 44 1 0 -2.879190 4.322339 -1.179270 45 1 0 5.130937 -1.048448 2.236093 46 1 0 3.033756 -0.030997 -1.373109 47 1 0 7.253819 -0.322676 1.220350 48 1 0 5.177837 0.690849 -2.410766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442750 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559717 4.266599 6.299651 0.000000 5 N 4.998828 3.441240 6.054888 2.947509 0.000000 6 N 2.562494 5.323687 8.682360 3.059185 4.795206 7 N 5.880296 4.572851 6.349318 2.794067 1.350446 8 N 7.090426 4.600802 5.845518 4.737627 2.188837 9 N 9.348664 12.786532 15.666476 9.401978 11.023909 10 C 3.819919 2.890711 5.668661 1.407197 2.451569 11 C 2.841854 3.121701 6.367328 2.394272 3.813458 12 C 3.595668 2.907152 6.364131 2.406750 1.443829 13 C 4.992141 2.373026 4.137077 2.422745 2.827263 14 C 3.952124 4.149415 6.400367 2.815654 4.995524 15 C 1.750866 4.153215 7.826035 2.989775 4.285003 16 C 5.223336 1.355221 3.593833 3.736430 3.318722 17 C 6.226163 3.619283 3.615152 2.750106 3.605144 18 C 2.538276 6.238442 9.935471 4.302288 5.609716 19 C 6.538957 2.339440 2.347033 4.867559 4.347734 20 C 7.382440 4.115813 2.357923 4.138550 4.572967 21 C 5.876646 3.473828 5.731814 4.168591 1.341998 22 C 1.713969 5.994547 10.128738 5.049541 5.792122 23 C 7.491779 3.597001 1.341043 4.996301 4.861072 24 C 3.977936 7.602624 11.069883 5.075486 6.561580 25 C 7.021424 5.090711 6.192244 3.991886 2.086369 26 C 4.708571 8.707212 12.385316 6.452552 7.717478 27 C 4.964608 7.998726 10.972960 4.763785 6.602194 28 C 6.082429 9.971765 13.471557 7.362477 8.728389 29 C 6.284086 9.357183 12.179870 5.931391 7.756029 30 C 6.762600 10.267211 13.381586 7.142127 8.748571 31 C 8.187966 11.652181 14.628424 8.364029 9.983899 32 H 2.799622 2.381623 6.073994 3.308868 4.055261 33 H 3.260604 3.879935 7.413526 2.557238 2.075299 34 H 3.274422 2.286754 6.393146 3.354398 2.058640 35 H 4.394225 4.989212 6.953532 2.516413 5.171826 36 H 4.824110 3.972146 5.470340 3.102525 5.121577 37 H 3.893248 4.674585 7.092395 3.844131 5.910813 38 H 5.154302 4.562742 6.351211 0.976446 2.469630 39 H 6.420031 4.494167 4.502894 2.327446 3.853970 40 H 6.955488 2.578363 2.609984 5.840426 5.031968 41 H 8.335923 5.200134 2.599296 4.761566 5.390488 42 H 5.764218 3.041653 5.746414 4.830853 2.129372 43 H 2.451574 6.802576 11.089160 6.083433 6.594743 44 H 7.967123 6.092790 6.628309 4.585795 3.127420 45 H 4.443003 8.699255 12.642759 6.964586 7.987425 46 H 4.885010 7.359800 10.033391 3.818023 5.915144 47 H 6.789381 10.842273 14.475493 8.408988 9.652569 48 H 7.107213 9.822872 12.280792 6.081731 8.045085 6 7 8 9 10 6 N 0.000000 7 N 5.102243 0.000000 8 N 6.962405 2.256502 0.000000 9 N 7.600458 10.645717 12.752789 0.000000 10 C 3.180958 2.946544 4.380331 10.280598 0.000000 11 C 2.481331 4.441188 5.821677 10.017987 1.556832 12 C 3.540591 2.417661 3.596303 10.323277 1.549594 13 C 4.625190 3.312600 4.120132 11.713264 1.531712 14 C 3.005894 5.362752 6.863180 10.067510 2.545410 15 C 1.296058 4.891708 6.454525 8.858749 2.527378 16 C 5.493763 4.140318 4.272345 12.835254 2.571047 17 C 5.436958 3.610973 4.434615 12.073205 2.543502 18 C 1.375158 5.966425 7.766620 6.859905 4.372919 19 C 6.825799 5.033745 4.722793 14.126717 3.861158 20 C 6.779371 4.596362 4.870404 13.425552 3.838605 21 C 6.037742 2.199207 1.322319 12.288487 3.504495 22 C 2.313810 6.415878 7.923599 7.771488 4.749075 23 C 7.357189 5.201341 4.986106 14.372410 4.327629 24 C 2.446966 6.678413 8.638371 5.392420 5.468736 25 C 6.415062 1.323830 1.353053 11.766574 4.038156 26 C 3.732531 7.885356 9.764863 4.832321 6.769552 27 C 2.823298 6.441314 8.571840 4.834790 5.501998 28 C 4.867137 8.735529 10.697486 3.509378 7.859323 29 C 4.207353 7.452533 9.616678 3.511854 6.793296 30 C 5.060503 8.545284 10.632857 2.592413 7.873154 31 C 6.455622 9.673755 11.778247 1.163095 9.187884 32 H 3.327578 4.928613 5.928366 10.927304 2.141985 33 H 2.959976 2.712983 4.211601 9.343084 2.162661 34 H 3.980183 3.297977 3.919007 10.976815 2.202735 35 H 2.758117 5.284292 7.046028 9.258788 2.814122 36 H 4.037986 5.455404 6.747177 11.013838 2.760630 37 H 3.259194 6.373848 7.828245 10.150137 3.496690 38 H 3.739735 1.953633 4.042724 9.569626 1.929140 39 H 5.192914 3.525428 4.780522 11.346988 2.703412 40 H 7.570205 5.852695 5.241097 14.983368 4.725388 41 H 7.517177 5.193810 5.485487 13.818746 4.710446 42 H 6.369782 3.226828 2.152147 12.899187 3.902477 43 H 3.357138 7.250619 8.661664 7.742301 5.762668 44 H 7.132248 2.102471 2.148144 11.956871 4.873165 45 H 4.091623 8.320716 10.051245 5.636787 7.076577 46 H 2.444203 5.663584 7.849815 5.658017 4.701771 47 H 5.835123 9.702621 11.605969 3.487271 8.848401 48 H 4.841721 7.568944 9.783944 3.491764 7.113574 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880422 3.850288 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853256 4.482002 17 C 3.549967 3.642855 1.395767 3.601158 4.884311 18 C 3.663611 4.371766 5.852718 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729933 4.799968 2.439699 4.669313 6.144041 21 C 4.799371 2.524884 3.396942 5.990150 5.387965 22 C 3.912727 4.484233 6.145719 4.781234 2.437344 23 C 5.070391 5.069189 2.796047 5.194128 6.515619 24 C 4.920591 5.483939 6.970593 5.317217 3.576232 25 C 5.569166 3.463338 4.003406 6.467172 6.132842 26 C 6.151599 6.644091 8.278205 6.580344 4.721846 27 C 5.190711 5.701142 6.951214 5.363724 4.109382 28 C 7.339793 7.762504 9.368958 7.652160 5.968762 29 C 6.551825 6.969475 8.214742 6.629825 5.495022 30 C 7.515408 7.907681 9.344762 7.677376 6.295498 31 C 8.888672 9.227588 10.637523 8.981043 7.706235 32 H 1.095328 2.815805 2.628404 2.157864 2.114900 33 H 2.845614 1.092650 3.454758 4.176904 2.610201 34 H 2.741755 1.088957 2.866751 4.219559 3.051483 35 H 2.160799 4.173319 3.534675 1.090872 2.732494 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413267 2.709761 3.774831 3.728332 39 H 3.727191 3.887349 2.128965 3.585339 4.897900 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610794 5.714738 3.426387 5.366726 6.999421 42 H 4.960714 2.863731 3.701961 6.235200 5.548603 43 H 4.950111 5.345789 7.143920 5.831276 3.498589 44 H 6.420019 4.446006 4.796293 7.181276 6.979341 45 H 6.339331 6.843923 8.563877 6.879205 4.850098 46 H 4.531411 5.076788 6.085977 4.612418 3.697333 47 H 8.283443 8.680556 10.363706 8.624427 6.868944 48 H 7.015920 7.390507 8.451714 6.966329 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747346 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417146 4.103814 6.807889 4.130214 4.723703 22 C 6.633714 7.237396 1.373183 7.994898 8.514924 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865156 7.703645 1.467805 9.218402 9.079862 25 C 4.582540 4.099700 7.261285 5.181078 4.747030 26 C 9.092608 9.071442 2.508776 10.460333 10.444092 27 C 8.030585 7.448689 2.476563 9.331246 8.825804 28 C 10.275565 10.049380 3.777756 11.633850 11.432993 29 C 9.344923 8.606022 3.756578 10.625772 9.969507 30 C 10.392743 9.845531 4.267535 11.713214 11.222279 31 C 11.731304 11.053830 5.696823 13.035217 12.418190 32 H 2.754045 3.835820 4.316415 3.981575 4.806939 33 H 4.122584 4.470536 3.576214 5.447886 5.721539 34 H 2.914149 4.171972 4.665156 4.198053 5.169110 35 H 4.575886 3.812387 4.067586 5.600031 4.977795 36 H 3.399733 2.967744 5.339085 4.184389 3.826425 37 H 4.577054 4.602292 4.331058 5.543171 5.560886 38 H 3.984041 2.882581 4.847210 5.034264 4.194023 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845286 2.167312 8.855233 3.403045 1.084565 42 H 3.320362 4.597804 7.070785 3.958582 5.097455 43 H 7.550589 8.273169 2.218366 8.902948 9.538852 44 H 5.463951 4.625817 7.983089 5.940671 5.159621 45 H 9.235526 9.481425 2.741139 10.607375 10.829536 46 H 7.247077 6.471923 2.660819 8.502534 7.838274 47 H 11.219621 11.088384 4.657047 12.587211 12.470981 48 H 9.670081 8.673514 4.626602 10.893233 10.000719 21 22 23 24 25 21 C 0.000000 22 C 6.829437 0.000000 23 C 4.713160 8.822863 0.000000 24 C 7.815458 2.537918 9.737219 0.000000 25 C 2.086972 7.640475 5.231009 7.968323 0.000000 26 C 8.917562 3.035368 11.051383 1.402877 9.143509 27 C 7.919609 3.766432 9.657657 1.403077 7.714452 28 C 9.954421 4.416508 12.138671 2.424502 9.966876 29 C 9.068058 4.950278 10.879323 2.424609 8.669180 30 C 10.025642 5.215752 12.064660 2.800011 9.754411 31 C 11.255639 6.621426 13.323849 4.229328 10.833235 32 H 4.794828 4.236005 4.840826 5.688540 5.922406 33 H 3.252651 3.763330 6.105228 4.577666 3.887587 34 H 2.649064 4.456848 5.153439 5.924504 4.131686 35 H 6.297632 4.863580 5.741085 4.854748 6.446497 36 H 5.964916 5.804037 4.338233 6.371787 6.410812 37 H 6.875216 4.702625 5.954683 5.379267 7.495091 38 H 3.676754 5.578005 5.087420 5.513403 3.139375 39 H 4.575439 7.201778 3.376996 7.304221 4.136880 40 H 4.611765 8.511837 2.163332 9.949845 5.906654 41 H 5.541812 9.383766 2.145451 9.744812 5.234352 42 H 1.080808 6.889379 4.799784 8.197956 3.146937 43 H 7.558636 1.081069 9.793959 2.946645 8.433484 44 H 3.131877 8.475295 5.779019 8.553486 1.081059 45 H 9.109992 2.745812 11.316196 2.163445 9.561179 46 H 7.254003 4.022261 8.733372 2.146481 6.938779 47 H 10.843008 5.084530 13.140600 3.409980 10.914745 48 H 9.361452 5.891432 11.013595 3.410165 8.730158 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812777 6.127530 8.077195 7.505801 8.383892 33 H 5.690331 4.832166 6.773177 6.067586 6.938384 34 H 6.973454 6.357870 8.186586 7.667395 8.495841 35 H 6.174789 4.652560 7.111885 5.832427 6.968717 36 H 7.656758 6.333057 8.709096 7.565841 8.673111 37 H 6.516021 5.584949 7.613682 6.829659 7.754290 38 H 6.856334 5.120962 7.694565 6.191334 7.408904 39 H 8.699062 6.870083 9.567974 7.933638 9.231420 40 H 11.135136 10.169964 12.358016 11.492367 12.525594 41 H 11.131714 9.360054 12.045605 10.422531 11.726640 42 H 9.235082 8.464876 10.355037 9.672231 10.556910 43 H 2.934253 4.309058 4.265955 5.311094 5.296438 44 H 9.730979 8.148874 10.445554 8.983870 10.106327 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250130 3.316147 0.000000 34 H 9.856608 2.587003 1.779317 0.000000 35 H 8.208820 3.061826 4.260695 4.715315 0.000000 36 H 9.947954 2.505960 4.735146 4.531409 1.776324 37 H 9.061614 2.488038 4.899694 4.856966 1.774671 38 H 8.570436 4.032745 2.550151 3.470676 3.470063 39 H 10.370783 4.283729 4.506147 4.628509 3.475037 40 H 13.874470 4.519463 6.127198 4.670323 6.485317 41 H 12.857265 5.782255 6.574381 6.174249 5.530605 42 H 11.835413 4.719745 3.649636 2.548351 6.702732 43 H 6.631404 5.175815 4.582215 5.222798 5.926080 44 H 11.089776 6.855888 4.776306 5.183149 7.044041 45 H 4.584501 6.847595 5.920748 7.007391 6.632501 46 H 4.601720 5.549504 4.321242 5.839569 3.811166 47 H 2.670963 8.961074 7.676658 9.038032 8.127290 48 H 2.672964 8.032910 6.545544 8.189621 6.060298 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967124 4.812266 0.000000 39 H 3.088294 4.639652 2.414610 0.000000 40 H 5.007026 6.211945 6.009323 4.953640 0.000000 41 H 4.482185 6.253611 4.750752 2.505188 4.301126 42 H 6.199943 7.012997 4.499762 5.237891 4.202580 43 H 6.851013 5.680481 6.555431 8.257256 9.353653 44 H 7.085194 8.241494 3.659493 4.497564 6.696781 45 H 7.965994 6.713480 7.401211 9.220220 11.194677 46 H 5.503709 4.984973 4.189093 5.838886 9.392122 47 H 9.694864 8.521730 8.734336 10.631884 13.275113 48 H 7.813031 7.251729 6.267087 7.895843 11.816496 41 42 43 44 45 41 H 0.000000 42 H 6.004477 0.000000 43 H 10.426353 7.552423 0.000000 44 H 5.442954 4.163520 9.270930 0.000000 45 H 11.588510 9.306022 2.292174 10.230943 0.000000 46 H 8.328688 7.862732 4.770690 7.345205 4.296478 47 H 13.103767 11.198944 4.726712 11.402290 2.462743 48 H 10.348068 10.056259 6.330298 8.923004 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864514 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991028344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4447544478 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1499. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000123 -0.000000231 -0.000000493 2 9 0.000000205 -0.000000202 0.000000223 3 9 -0.000000259 0.000000902 0.000000789 4 8 -0.000000061 0.000000340 0.000000229 5 7 0.000000300 -0.000000029 0.000000953 6 7 -0.000000127 0.000000124 -0.000000476 7 7 -0.000000040 -0.000000030 0.000000653 8 7 0.000000159 -0.000000262 0.000001205 9 7 -0.000000151 -0.000000189 -0.000000950 10 6 -0.000000012 0.000000080 0.000000142 11 6 -0.000000106 0.000000050 -0.000000238 12 6 0.000000263 -0.000000272 0.000000434 13 6 -0.000000139 0.000000340 0.000000351 14 6 -0.000000294 0.000000251 -0.000000599 15 6 0.000000117 -0.000000812 -0.000000499 16 6 0.000000018 0.000000161 0.000000398 17 6 -0.000000259 0.000000715 0.000000480 18 6 0.000000038 -0.000000353 -0.000000622 19 6 0.000000024 0.000000338 0.000000572 20 6 -0.000000307 0.000000913 0.000000599 21 6 0.000000423 0.000000064 0.000001238 22 6 0.000000363 -0.000001235 -0.000000694 23 6 -0.000000260 0.000000702 0.000000596 24 6 0.000000027 -0.000000382 -0.000000681 25 6 0.000000488 0.000000744 0.000001750 26 6 0.000000169 -0.000000741 -0.000000889 27 6 -0.000000100 -0.000000084 -0.000000612 28 6 0.000000115 -0.000000613 -0.000000994 29 6 -0.000000099 -0.000000060 -0.000000651 30 6 -0.000000055 -0.000000305 -0.000000818 31 6 -0.000000193 -0.000000317 -0.000000906 32 1 0.000000017 -0.000000129 -0.000000295 33 1 0.000000302 -0.000000317 0.000000345 34 1 0.000000329 -0.000000414 0.000000361 35 1 -0.000000402 0.000000418 -0.000000522 36 1 -0.000000383 0.000000472 -0.000000437 37 1 -0.000000343 0.000000178 -0.000000838 38 1 -0.000000104 0.000000440 0.000000465 39 1 -0.000000353 0.000000859 0.000000410 40 1 0.000000042 0.000000189 0.000000546 41 1 -0.000000465 0.000001202 0.000000681 42 1 0.000000512 -0.000000319 0.000001066 43 1 0.000000399 -0.000001143 -0.000000739 44 1 0.000000184 0.000000487 0.000001554 45 1 0.000000242 -0.000000975 -0.000000992 46 1 -0.000000201 0.000000102 -0.000000430 47 1 0.000000140 -0.000000868 -0.000001127 48 1 -0.000000282 0.000000213 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001750 RMS 0.000000552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000061 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 1.09D-11 DEPred=-1.36D-11 R=-8.01D-01 Trust test=-8.01D-01 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.00929187D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94198 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 -0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 -0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00001 -0.00001 0.00525 D2 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00481 0.00000 0.00000 0.00001 0.00001 -0.00480 D4 3.12486 0.00000 0.00000 0.00001 0.00001 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00001 0.00001 0.01504 D10 -1.01687 0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 -0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02249 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00001 0.00001 -0.00411 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 -0.00000 0.00000 -0.00001 -0.00001 -0.00322 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00001 -0.00001 0.01893 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00001 0.00001 -0.00967 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00001 -0.00001 1.88657 D64 -1.23761 -0.00000 0.00000 0.00000 0.00000 -1.23760 D65 -2.23445 -0.00000 0.00000 -0.00001 -0.00001 -2.23446 D66 0.92455 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14731 -0.00000 0.00000 -0.00001 -0.00001 -0.14732 D68 3.01169 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00369 -0.00000 0.00000 -0.00001 -0.00001 0.00367 D86 -3.12476 -0.00000 0.00000 -0.00001 -0.00001 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00001 -0.00001 3.12871 D88 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D89 -2.95820 -0.00000 0.00000 -0.00004 -0.00004 -2.95824 D90 0.18625 -0.00000 0.00000 -0.00004 -0.00004 0.18621 D91 0.20056 -0.00000 0.00000 -0.00005 -0.00005 0.20051 D92 -2.93818 -0.00000 0.00000 -0.00005 -0.00005 -2.93822 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 -0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.238484D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748104 -1.666342 2.622481 2 9 0 -3.555397 -0.966410 1.769294 3 9 0 -6.962339 -0.892101 -1.447331 4 8 0 -0.771057 0.250104 -1.225938 5 7 0 -2.107285 1.983592 0.748228 6 7 0 1.548475 -1.080827 0.259654 7 7 0 -1.831400 2.689219 -0.369664 8 7 0 -3.692634 3.487773 0.625286 9 7 0 8.589018 0.983226 -1.724633 10 6 0 -1.492578 -0.226755 -0.115885 11 6 0 -0.878227 -1.597559 0.293008 12 6 0 -1.353529 0.788748 1.046293 13 6 0 -2.971504 -0.419542 -0.464818 14 6 0 -0.803507 -2.546904 -0.904052 15 6 0 0.481440 -1.427272 0.908636 16 6 0 -3.932298 -0.775420 0.481624 17 6 0 -3.422678 -0.232976 -1.772411 18 6 0 2.645158 -0.978010 1.082925 19 6 0 -5.275447 -0.939928 0.183826 20 6 0 -4.760322 -0.388425 -2.123521 21 6 0 -3.225102 2.461877 1.316284 22 6 0 2.398283 -1.257588 2.404485 23 6 0 -5.667546 -0.739275 -1.133404 24 6 0 3.930253 -0.573913 0.500099 25 6 0 -2.810312 3.580032 -0.396354 26 6 0 5.129161 -0.655836 1.223958 27 6 0 3.962952 -0.088755 -0.816024 28 6 0 6.328585 -0.255200 0.657063 29 6 0 5.157638 0.313104 -1.393432 30 6 0 6.348405 0.233659 -0.657671 31 6 0 7.583534 0.646733 -1.246548 32 1 0 -1.543338 -2.020640 1.053517 33 1 0 -0.298601 1.051317 1.156142 34 1 0 -1.723734 0.385124 1.987496 35 1 0 -0.125568 -2.143522 -1.657500 36 1 0 -1.792202 -2.676840 -1.352166 37 1 0 -0.433344 -3.525591 -0.587632 38 1 0 -0.968633 1.203504 -1.299702 39 1 0 -2.689897 0.035173 -2.525503 40 1 0 -5.988764 -1.212163 0.953029 41 1 0 -5.102126 -0.241717 -3.142309 42 1 0 -3.647400 2.040617 2.217589 43 1 0 3.080202 -1.234552 3.243035 44 1 0 -2.879191 4.322346 -1.179243 45 1 0 5.130924 -1.048360 2.236125 46 1 0 3.033768 -0.031074 -1.373139 47 1 0 7.253805 -0.322596 1.220378 48 1 0 5.177851 0.690763 -2.410799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442742 0.000000 3 F 8.752929 4.686091 0.000000 4 O 4.559709 4.266598 6.299652 0.000000 5 N 4.998809 3.441237 6.054886 2.947510 0.000000 6 N 2.562493 5.323684 8.682360 3.059182 4.795201 7 N 5.880280 4.572847 6.349311 2.794068 1.350446 8 N 7.090405 4.600797 5.845512 4.737630 2.188837 9 N 9.348665 12.786532 15.666475 9.401977 11.023914 10 C 3.819911 2.890710 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813457 12 C 3.595650 2.907151 6.364131 2.406750 1.443829 13 C 4.992135 2.373025 4.137077 2.422745 2.827262 14 C 3.952129 4.149414 6.400370 2.815656 4.995524 15 C 1.750865 4.153213 7.826036 2.989774 4.285000 16 C 5.223330 1.355221 3.593833 3.736430 3.318720 17 C 6.226158 3.619283 3.615152 2.750108 3.605143 18 C 2.538276 6.238438 9.935471 4.302283 5.609708 19 C 6.538951 2.339440 2.347033 4.867560 4.347732 20 C 7.382436 4.115813 2.357923 4.138551 4.572965 21 C 5.876624 3.473826 5.731813 4.168593 1.341998 22 C 1.713969 5.994543 10.128737 5.049537 5.792114 23 C 7.491775 3.597001 1.341043 4.996302 4.861070 24 C 3.977937 7.602622 11.069882 5.075483 6.561575 25 C 7.021405 5.090709 6.192242 3.991890 2.086369 26 C 4.708572 8.707203 12.385313 6.452542 7.717451 27 C 4.964609 7.998732 10.972962 4.763791 6.602218 28 C 6.082430 9.971758 13.471554 7.362468 8.728367 29 C 6.284087 9.357188 12.179872 5.931396 7.756052 30 C 6.762601 10.267211 13.381585 7.142125 8.748572 31 C 8.187967 11.652181 14.628423 8.364027 9.983902 32 H 2.799622 2.381621 6.073995 3.308868 4.055257 33 H 3.260584 3.879935 7.413525 2.557237 2.075300 34 H 3.274401 2.286754 6.393146 3.354397 2.058640 35 H 4.394228 4.989212 6.953536 2.516416 5.171828 36 H 4.824114 3.972145 5.470345 3.102527 5.121578 37 H 3.893258 4.674582 7.092399 3.844133 5.910812 38 H 5.154291 4.562741 6.351210 0.976446 2.469632 39 H 6.420027 4.494167 4.502894 2.327447 3.853970 40 H 6.955483 2.578364 2.609984 5.840426 5.031965 41 H 8.335919 5.200134 2.599297 4.761567 5.390487 42 H 5.764194 3.041651 5.746416 4.830855 2.129372 43 H 2.451573 6.802572 11.089159 6.083430 6.594736 44 H 7.967105 6.092787 6.628305 4.585800 3.127419 45 H 4.443004 8.699242 12.642756 6.964572 7.987380 46 H 4.885012 7.359812 10.033396 3.818039 5.915193 47 H 6.789381 10.842262 14.475489 8.408976 9.652536 48 H 7.107215 9.822882 12.280795 6.081742 8.045127 6 7 8 9 10 6 N 0.000000 7 N 5.102240 0.000000 8 N 6.962400 2.256502 0.000000 9 N 7.600457 10.645725 12.752797 0.000000 10 C 3.180955 2.946542 4.380331 10.280599 0.000000 11 C 2.481331 4.441187 5.821675 10.017986 1.556831 12 C 3.540585 2.417661 3.596302 10.323280 1.549594 13 C 4.625188 3.312596 4.120130 11.713264 1.531712 14 C 3.005896 5.362753 6.863181 10.067507 2.545411 15 C 1.296058 4.891706 6.454522 8.858749 2.527377 16 C 5.493762 4.140313 4.272341 12.835255 2.571047 17 C 5.436957 3.610968 4.434614 12.073205 2.543502 18 C 1.375158 5.966420 7.766612 6.859905 4.372916 19 C 6.825798 5.033738 4.722788 14.126717 3.861158 20 C 6.779370 4.596356 4.870401 13.425551 3.838605 21 C 6.037737 2.199207 1.322319 12.288491 3.504496 22 C 2.313810 6.415872 7.923589 7.771491 4.749072 23 C 7.357189 5.201335 4.986101 14.372410 4.327629 24 C 2.446966 6.678410 8.638366 5.392421 5.468734 25 C 6.415059 1.323830 1.353053 11.766582 4.038157 26 C 3.732534 7.885331 9.764833 4.832320 6.769544 27 C 2.823294 6.441343 8.571868 4.834790 5.502004 28 C 4.867139 8.735510 10.697461 3.509378 7.859316 29 C 4.207350 7.452562 9.616707 3.511855 6.793302 30 C 5.060503 8.545288 10.632859 2.592412 7.873153 31 C 6.455622 9.673762 11.778253 1.163095 9.187884 32 H 3.327578 4.928610 5.928361 10.927303 2.141985 33 H 2.959969 2.712984 4.211601 9.343087 2.162661 34 H 3.980177 3.297977 3.919007 10.976816 2.202735 35 H 2.758119 5.284296 7.046032 9.258783 2.814123 36 H 4.037987 5.455405 6.747178 11.013834 2.760630 37 H 3.259198 6.373848 7.828245 10.150134 3.496690 38 H 3.739731 1.953635 4.042728 9.569628 1.929140 39 H 5.192914 3.525425 4.780523 11.346987 2.703412 40 H 7.570204 5.852689 5.241091 14.983368 4.725388 41 H 7.517177 5.193803 5.485484 13.818745 4.710446 42 H 6.369775 3.226828 2.152147 12.899190 3.902478 43 H 3.357138 7.250615 8.661655 7.742306 5.762666 44 H 7.132246 2.102471 2.148145 11.956880 4.873166 45 H 4.091629 8.320673 10.051193 5.636786 7.076565 46 H 2.444195 5.663640 7.849871 5.658017 4.701786 47 H 5.835126 9.702589 11.605928 3.487270 8.848390 48 H 4.841717 7.568993 9.783996 3.491765 7.113585 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529638 3.902941 3.069007 0.000000 15 C 1.502228 2.880418 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853257 4.482001 17 C 3.549968 3.642854 1.395766 3.601162 4.884311 18 C 3.663611 4.371759 5.852716 4.278177 2.216729 19 C 4.447465 4.371911 2.449428 4.874843 5.822766 20 C 4.729934 4.799968 2.439699 4.669317 6.144042 21 C 4.799369 2.524884 3.396942 5.990151 5.387960 22 C 3.912726 4.484225 6.145716 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194131 6.515619 24 C 4.920591 5.483934 6.970591 5.317219 3.576232 25 C 5.569167 3.463338 4.003407 6.467176 6.132840 26 C 6.151603 6.644070 8.278198 6.580358 4.721848 27 C 5.190708 5.701159 6.951219 5.363709 4.109380 28 C 7.339795 7.762487 9.368953 7.652171 5.968764 29 C 6.551822 6.969491 8.214746 6.629811 5.495021 30 C 7.515408 7.907681 9.344762 7.677375 6.295498 31 C 8.888671 9.227589 10.637522 8.981040 7.706235 32 H 1.095328 2.815802 2.628405 2.157864 2.114900 33 H 2.845612 1.092650 3.454757 4.176903 2.610197 34 H 2.741752 1.088957 2.866751 4.219557 3.051477 35 H 2.160799 4.173320 3.534678 1.090872 2.732495 36 H 2.169515 4.237374 2.696949 1.093255 3.441234 37 H 2.165815 4.704251 4.013088 1.093147 2.734701 38 H 3.223484 2.413268 2.709761 3.774833 3.728331 39 H 3.727193 3.887349 2.128965 3.585344 4.897901 40 H 5.167373 5.049529 3.426718 5.667201 6.473931 41 H 5.610796 5.714737 3.426387 5.366731 6.999422 42 H 4.960711 2.863730 3.701963 6.235200 5.548597 43 H 4.950110 5.345783 7.143918 5.831277 3.498589 44 H 6.420020 4.446006 4.796293 7.181280 6.979340 45 H 6.339338 6.843888 8.563868 6.879231 4.850103 46 H 4.531404 5.076824 6.085988 4.612388 3.697330 47 H 8.283447 8.680530 10.363698 8.624444 6.868947 48 H 7.015915 7.390535 8.451722 6.966305 6.128703 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607990 6.747344 0.000000 19 C 1.385567 2.785570 7.971563 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417145 4.103816 6.807880 4.130213 4.723704 22 C 6.633712 7.237394 1.373183 7.994896 8.514922 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865154 7.703644 1.467805 9.218401 9.079861 25 C 4.582539 4.099702 7.261279 5.181076 4.747030 26 C 9.092601 9.071438 2.508776 10.460328 10.444089 27 C 8.030590 7.448692 2.476563 9.331249 8.825807 28 C 10.275560 10.049376 3.777757 11.633846 11.432989 29 C 9.344927 8.606025 3.756578 10.625775 9.969509 30 C 10.392743 9.845530 4.267536 11.713213 11.222278 31 C 11.731304 11.053829 5.696824 13.035217 12.418189 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576205 5.447885 5.721538 34 H 2.914149 4.171973 4.665148 4.198053 5.169110 35 H 4.575888 3.812391 4.067588 5.600034 4.977799 36 H 3.399735 2.967749 5.339087 4.184392 3.826431 37 H 4.577054 4.602297 4.331063 5.543172 5.560890 38 H 3.984040 2.882580 4.847205 5.034263 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084566 42 H 3.320362 4.597806 7.070775 3.958583 5.097458 43 H 7.550586 8.273168 2.218366 8.902945 9.538851 44 H 5.463948 4.625817 7.983083 5.940667 5.159620 45 H 9.235516 9.481420 2.741140 10.607368 10.829532 46 H 7.247087 6.471930 2.660819 8.502542 7.838278 47 H 11.219613 11.088378 4.657048 12.587204 12.470976 48 H 9.670089 8.673519 4.626602 10.893240 10.000723 21 22 23 24 25 21 C 0.000000 22 C 6.829426 0.000000 23 C 4.713160 8.822862 0.000000 24 C 7.815452 2.537919 9.737218 0.000000 25 C 2.086972 7.640467 5.231008 7.968318 0.000000 26 C 8.917532 3.035366 11.051380 1.402877 9.143479 27 C 7.919633 3.766436 9.657660 1.403077 7.714482 28 C 9.954397 4.416508 12.138667 2.424502 9.966851 29 C 9.068083 4.950282 10.879325 2.424609 8.669211 30 C 10.025642 5.215754 12.064659 2.800012 9.754414 31 C 11.255642 6.621429 13.323849 4.229328 10.833241 32 H 4.794824 4.236005 4.840827 5.688540 5.922404 33 H 3.252651 3.763321 6.105228 4.577660 3.887588 34 H 2.649063 4.456838 5.153439 5.924498 4.131686 35 H 6.297635 4.863581 5.741089 4.854749 6.446504 36 H 5.964918 5.804038 4.338238 6.371787 6.410817 37 H 6.875215 4.702628 5.954686 5.379270 7.495095 38 H 3.676757 5.578001 5.087418 5.513399 3.139380 39 H 4.575442 7.201776 3.376996 7.304220 4.136883 40 H 4.611763 8.511835 2.163332 9.949844 5.906651 41 H 5.541813 9.383765 2.145451 9.744812 5.234353 42 H 1.080808 6.889366 4.799786 8.197948 3.146937 43 H 7.558626 1.081069 9.793958 2.946647 8.433477 44 H 3.131877 8.475288 5.779016 8.553482 1.081059 45 H 9.109942 2.745806 11.316192 2.163446 9.561129 46 H 7.254051 4.022266 8.733377 2.146481 6.938838 47 H 10.842970 5.084528 13.140595 3.409980 10.914705 48 H 9.361496 5.891437 11.013599 3.410166 8.730212 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812781 6.127527 8.077198 7.505798 8.383892 33 H 5.690305 4.832187 6.773157 6.067605 6.938384 34 H 6.973433 6.357884 8.186569 7.667408 8.495840 35 H 6.174803 4.652542 7.111895 5.832411 6.968714 36 H 7.656770 6.333043 8.709105 7.565827 8.673109 37 H 6.516043 5.584929 7.613699 6.829640 7.754289 38 H 6.856318 5.120977 7.694552 6.191348 7.408903 39 H 8.699058 6.870086 9.567970 7.933640 9.231419 40 H 11.135132 10.169968 12.358012 11.492371 12.525594 41 H 11.131712 9.360056 12.045603 10.422531 11.726639 42 H 9.235052 8.464897 10.355012 9.672252 10.556909 43 H 2.934249 4.309066 4.265955 5.311102 5.296442 44 H 9.730949 8.148906 10.445529 8.983904 10.106331 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250131 3.316145 0.000000 34 H 9.856609 2.586998 1.779317 0.000000 35 H 8.208817 3.061827 4.260695 4.715314 0.000000 36 H 9.947951 2.505961 4.735146 4.531408 1.776323 37 H 9.061612 2.488038 4.899693 4.856962 1.774671 38 H 8.570437 4.032744 2.550152 3.470677 3.470067 39 H 10.370782 4.283730 4.506146 4.628509 3.475043 40 H 13.874470 4.519463 6.127197 4.670324 6.485318 41 H 12.857264 5.782256 6.574380 6.174250 5.530610 42 H 11.835415 4.719740 3.649635 2.548350 6.702733 43 H 6.631409 5.175814 4.582208 5.222790 5.926080 44 H 11.089783 6.855887 4.776306 5.183149 7.044049 45 H 4.584501 6.847603 5.920705 7.007356 6.632526 46 H 4.601720 5.549498 4.321287 5.839599 3.811129 47 H 2.670963 8.961078 7.676627 9.038006 8.127306 48 H 2.672964 8.032905 6.545578 8.189646 6.060271 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812267 0.000000 39 H 3.088299 4.639657 2.414608 0.000000 40 H 5.007028 6.211946 6.009322 4.953640 0.000000 41 H 4.482191 6.253617 4.750750 2.505188 4.301126 42 H 6.199944 7.012994 4.499765 5.237894 4.202580 43 H 6.851013 5.680482 6.555428 8.257256 9.353650 44 H 7.085200 8.241498 3.659497 4.497566 6.696776 45 H 7.966018 6.713520 7.401186 9.220216 11.194669 46 H 5.503681 4.984931 4.189127 5.838893 9.392130 47 H 9.694880 8.521757 8.734316 10.631878 13.275106 48 H 7.813008 7.251696 6.267113 7.895847 11.816503 41 42 43 44 45 41 H 0.000000 42 H 6.004480 0.000000 43 H 10.426353 7.552411 0.000000 44 H 5.442953 4.163520 9.270924 0.000000 45 H 11.588508 9.305971 2.292159 10.230892 0.000000 46 H 8.328691 7.862775 4.770700 7.345267 4.296478 47 H 13.103763 11.198905 4.726708 11.402249 2.462742 48 H 10.348070 10.056298 6.330308 8.923063 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631488 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4996906341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4453422235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000001 0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 809 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000489 -0.000001604 -0.000000575 2 9 0.000000179 -0.000000221 0.000000356 3 9 -0.000000263 0.000000886 0.000000778 4 8 -0.000000278 0.000000434 0.000000141 5 7 0.000000266 -0.000000007 0.000000514 6 7 0.000000212 -0.000000671 -0.000000528 7 7 0.000000383 0.000000599 0.000001639 8 7 0.000000592 0.000000795 0.000001863 9 7 -0.000000092 -0.000000200 -0.000001015 10 6 -0.000000031 0.000000221 0.000000214 11 6 -0.000000049 -0.000000109 -0.000000361 12 6 0.000000127 0.000000030 0.000000417 13 6 -0.000000008 0.000000314 0.000000275 14 6 -0.000000321 0.000000324 -0.000000467 15 6 -0.000000135 0.000000504 -0.000000296 16 6 0.000000018 0.000000148 0.000000332 17 6 -0.000000264 0.000000709 0.000000407 18 6 0.000000173 -0.000000741 -0.000000611 19 6 -0.000000107 0.000000338 0.000000468 20 6 -0.000000339 0.000000896 0.000000614 21 6 0.000000424 -0.000000545 0.000001013 22 6 0.000000125 -0.000000161 -0.000000665 23 6 -0.000000142 0.000000735 0.000000668 24 6 0.000000028 -0.000000534 -0.000000753 25 6 -0.000000059 -0.000000466 0.000000686 26 6 0.000000095 -0.000000690 -0.000000929 27 6 -0.000000085 -0.000000119 -0.000000520 28 6 0.000000081 -0.000000692 -0.000001034 29 6 -0.000000166 -0.000000002 -0.000000574 30 6 -0.000000007 -0.000000309 -0.000000902 31 6 -0.000000326 -0.000000294 -0.000000772 32 1 0.000000002 -0.000000243 -0.000000292 33 1 0.000000177 -0.000000285 0.000000323 34 1 0.000000328 -0.000000403 0.000000371 35 1 -0.000000373 0.000000457 -0.000000540 36 1 -0.000000393 0.000000493 -0.000000420 37 1 -0.000000337 0.000000169 -0.000000862 38 1 -0.000000058 0.000000322 0.000000475 39 1 -0.000000350 0.000000849 0.000000424 40 1 0.000000072 0.000000189 0.000000575 41 1 -0.000000451 0.000001197 0.000000699 42 1 0.000000414 -0.000000330 0.000001133 43 1 0.000000338 -0.000001034 -0.000000782 44 1 0.000000135 0.000000576 0.000001584 45 1 0.000000274 -0.000001011 -0.000001016 46 1 -0.000000161 0.000000149 -0.000000419 47 1 0.000000157 -0.000000912 -0.000001112 48 1 -0.000000295 0.000000246 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001863 RMS 0.000000574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000465 RMS 0.000000101 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -1.59D-11 DEPred=-2.24D-11 R= 7.11D-01 Trust test= 7.11D-01 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.62518043D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Quartic linear search produced a step of -0.30023. Iteration 1 RMS(Cart)= 0.00001969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 -0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 -0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 -0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 -0.00000 -0.00000 0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 -0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 -0.00000 0.00000 0.00000 2.19793 R16 2.94198 0.00000 0.00000 -0.00000 0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 -0.00000 0.00000 0.00000 2.89452 R19 2.89060 -0.00000 -0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 -0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 -0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 -0.00000 0.00000 -0.00000 2.06595 R28 2.06575 0.00000 -0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 -0.00000 0.00000 2.61834 R30 2.62987 -0.00000 -0.00000 0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 -0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 -0.00000 0.00000 0.00000 2.59494 R33 2.77375 -0.00000 -0.00000 0.00000 0.00000 2.77375 R34 2.62468 -0.00000 -0.00000 0.00000 -0.00000 2.62468 R35 2.04807 0.00000 -0.00000 0.00000 0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 -0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 -0.00000 0.00000 0.00000 2.65105 R41 2.65143 -0.00000 -0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 -0.00000 -0.00000 -0.00000 -0.00000 1.56037 A2 1.86159 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 -0.00000 0.00000 -0.00000 2.09053 A4 1.91170 0.00000 -0.00000 0.00000 0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 -0.00000 0.00000 0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 -0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 -0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 -0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 -0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 -0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 -0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 0.00000 -0.00000 -0.00000 -0.00000 1.91059 A20 1.88477 -0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 -0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 -0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 -0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 -0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 -0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 -0.00000 0.00000 0.00000 2.17762 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 -0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 -0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07269 A47 2.20881 0.00000 -0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 -0.00000 0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 -0.00000 0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 -0.00000 0.00000 2.12185 A51 2.06749 0.00000 -0.00000 0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 -0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 -0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11032 A59 2.25076 -0.00000 -0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 -0.00000 0.00000 0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 0.00000 -0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 -0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 -0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 -0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 -0.00000 0.00000 0.00000 2.10797 A70 2.09853 0.00000 -0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 0.00000 -0.00000 0.00000 0.00000 2.10711 A73 2.07157 0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 -0.00000 -0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 -0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 -0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 -0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 -0.00000 0.00000 0.00000 2.09596 A84 3.14069 0.00000 0.00000 -0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 -0.00000 0.00000 3.14090 D1 0.00525 0.00000 0.00000 0.00001 0.00001 0.00527 D2 -3.12072 0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 -0.00000 -0.00000 -0.00001 -0.00001 -0.00481 D4 3.12487 -0.00000 -0.00000 0.00000 0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 -0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 -0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 -0.00000 -0.00000 0.00000 0.00000 -1.01686 D11 1.05958 -0.00000 -0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 -0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 -0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 -0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 0.00000 -0.00000 0.00000 0.00000 -0.20050 D16 -0.02249 -0.00000 -0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 -0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00411 -0.00000 -0.00000 -0.00001 -0.00001 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12615 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00322 0.00000 0.00000 0.00001 0.00001 -0.00321 D25 3.13082 -0.00000 -0.00000 -0.00000 -0.00000 3.13082 D26 0.01893 0.00000 0.00000 0.00000 0.00001 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00967 -0.00000 -0.00000 -0.00001 -0.00001 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 -0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 -0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 -0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 -0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 -0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 -0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 -0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 -0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 -0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 -0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 -0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 -0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 -0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 -0.00000 0.00000 0.00000 1.11657 D55 -0.98084 0.00000 -0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 0.00000 -0.00000 0.00000 0.00000 -3.07542 D57 -1.04854 -0.00000 -0.00000 0.00000 -0.00000 -1.04854 D58 3.13723 -0.00000 -0.00000 0.00000 0.00000 3.13723 D59 1.04265 -0.00000 -0.00000 0.00000 0.00000 1.04265 D60 -3.11998 0.00000 -0.00000 0.00000 0.00000 -3.11998 D61 1.06579 0.00000 -0.00000 0.00000 0.00000 1.06579 D62 -1.02879 0.00000 -0.00000 0.00000 0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00001 0.00001 1.88659 D64 -1.23760 0.00000 -0.00000 0.00000 0.00000 -1.23760 D65 -2.23446 0.00000 0.00000 0.00001 0.00001 -2.23445 D66 0.92455 -0.00000 -0.00000 0.00000 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00001 0.00001 -0.14731 D68 3.01169 -0.00000 -0.00000 0.00000 -0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 -0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 -0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 -0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 -0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 -0.00000 -0.00000 0.00000 0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 -0.00000 0.00000 0.00000 -3.13572 D81 0.00114 0.00000 -0.00000 0.00000 0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 -0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D85 0.00367 0.00000 0.00000 0.00000 0.00001 0.00368 D86 -3.12476 0.00000 0.00000 -0.00001 -0.00000 -3.12477 D87 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95824 0.00000 0.00001 -0.00005 -0.00004 -2.95828 D90 0.18621 0.00000 0.00001 -0.00005 -0.00004 0.18617 D91 0.20051 0.00000 0.00001 -0.00006 -0.00004 0.20047 D92 -2.93822 0.00000 0.00001 -0.00005 -0.00004 -2.93826 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 -0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 -0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 -0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 -0.00000 -0.00000 -3.12973 D102 0.02615 0.00000 0.00000 -0.00001 -0.00000 0.02615 D103 0.00902 -0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11829 0.00000 0.00000 -0.00001 -0.00000 -3.11829 D105 3.13128 -0.00000 -0.00000 0.00000 0.00000 3.13129 D106 -0.00707 0.00000 -0.00000 0.00000 0.00000 -0.00706 D107 -0.00753 -0.00000 -0.00000 0.00000 0.00000 -0.00753 D108 3.13730 0.00000 -0.00000 0.00000 0.00000 3.13730 D109 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 0.00000 -0.00000 0.00000 0.00000 3.12315 D112 -0.01171 -0.00000 -0.00000 0.00000 0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 -0.00000 -0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 -0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 -0.00000 0.00000 0.00000 3.13297 D120 -0.00565 -0.00000 -0.00000 0.00000 0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 -0.00000 -0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.739527D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748109 -1.666372 2.622473 2 9 0 -3.555397 -0.966413 1.769294 3 9 0 -6.962339 -0.892103 -1.447331 4 8 0 -0.771061 0.250113 -1.225936 5 7 0 -2.107288 1.983595 0.748234 6 7 0 1.548476 -1.080824 0.259653 7 7 0 -1.831403 2.689225 -0.369657 8 7 0 -3.692635 3.487778 0.625296 9 7 0 8.589019 0.983222 -1.724635 10 6 0 -1.492579 -0.226750 -0.115884 11 6 0 -0.878226 -1.597555 0.293003 12 6 0 -1.353532 0.788751 1.046297 13 6 0 -2.971505 -0.419539 -0.464817 14 6 0 -0.803505 -2.546894 -0.904061 15 6 0 0.481441 -1.427273 0.908633 16 6 0 -3.932298 -0.775421 0.481625 17 6 0 -3.422680 -0.232971 -1.772409 18 6 0 2.645160 -0.978016 1.082924 19 6 0 -5.275447 -0.939931 0.183826 20 6 0 -4.760323 -0.388422 -2.123520 21 6 0 -3.225105 2.461879 1.316291 22 6 0 2.398285 -1.257606 2.404481 23 6 0 -5.667546 -0.739275 -1.133404 24 6 0 3.930255 -0.573916 0.500099 25 6 0 -2.810317 3.580034 -0.396348 26 6 0 5.129158 -0.655802 1.223971 27 6 0 3.962960 -0.088792 -0.816036 28 6 0 6.328581 -0.255167 0.657075 29 6 0 5.157645 0.313067 -1.393444 30 6 0 6.348407 0.233656 -0.657672 31 6 0 7.583536 0.646730 -1.246549 32 1 0 -1.543337 -2.020641 1.053509 33 1 0 -0.298603 1.051320 1.156147 34 1 0 -1.723737 0.385124 1.987499 35 1 0 -0.125566 -2.143508 -1.657507 36 1 0 -1.792200 -2.676828 -1.352177 37 1 0 -0.433343 -3.525583 -0.587646 38 1 0 -0.968637 1.203512 -1.299698 39 1 0 -2.689899 0.035181 -2.525501 40 1 0 -5.988763 -1.212168 0.953028 41 1 0 -5.102127 -0.241713 -3.142308 42 1 0 -3.647402 2.040618 2.217596 43 1 0 3.080205 -1.234583 3.243031 44 1 0 -2.879197 4.322349 -1.179236 45 1 0 5.130918 -1.048295 2.236150 46 1 0 3.033779 -0.031137 -1.373161 47 1 0 7.253798 -0.322536 1.220401 48 1 0 5.177861 0.690700 -2.410821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442750 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559720 4.266599 6.299651 0.000000 5 N 4.998832 3.441239 6.054888 2.947509 0.000000 6 N 2.562493 5.323685 8.682361 3.059186 4.795204 7 N 5.880302 4.572849 6.349315 2.794067 1.350446 8 N 7.090429 4.600802 5.845520 4.737629 2.188837 9 N 9.348667 12.786534 15.666477 9.401981 11.023920 10 C 3.819921 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121701 6.367328 2.394272 3.813458 12 C 3.595672 2.907152 6.364132 2.406750 1.443829 13 C 4.992142 2.373026 4.137077 2.422745 2.827263 14 C 3.952122 4.149416 6.400368 2.815653 4.995524 15 C 1.750865 4.153214 7.826035 2.989777 4.285004 16 C 5.223336 1.355221 3.593832 3.736430 3.318722 17 C 6.226163 3.619283 3.615152 2.750107 3.605144 18 C 2.538276 6.238441 9.935472 4.302290 5.609716 19 C 6.538956 2.339440 2.347033 4.867559 4.347734 20 C 7.382441 4.115813 2.357923 4.138550 4.572967 21 C 5.876649 3.473829 5.731817 4.168592 1.341998 22 C 1.713969 5.994546 10.128738 5.049545 5.792126 23 C 7.491779 3.597001 1.341043 4.996301 4.861072 24 C 3.977937 7.602624 11.069884 5.075489 6.561581 25 C 7.021428 5.090710 6.192242 3.991887 2.086369 26 C 4.708572 8.707201 12.385313 6.452542 7.717440 27 C 4.964611 7.998739 10.972967 4.763803 6.602244 28 C 6.082430 9.971756 13.471555 7.362469 8.728359 29 C 6.284090 9.357194 12.179875 5.931406 7.756075 30 C 6.762603 10.267213 13.381587 7.142130 8.748579 31 C 8.187969 11.652183 14.628425 8.364031 9.983909 32 H 2.799621 2.381623 6.073993 3.308868 4.055261 33 H 3.260609 3.879935 7.413526 2.557238 2.075300 34 H 3.274424 2.286754 6.393146 3.354398 2.058640 35 H 4.394223 4.989214 6.953536 2.516414 5.171827 36 H 4.824109 3.972148 5.470341 3.102522 5.121576 37 H 3.893245 4.674584 7.092395 3.844131 5.910813 38 H 5.154307 4.562742 6.351210 0.976446 2.469631 39 H 6.420032 4.494167 4.502894 2.327446 3.853971 40 H 6.955487 2.578363 2.609984 5.840426 5.031968 41 H 8.335923 5.200134 2.599297 4.761566 5.390489 42 H 5.764219 3.041656 5.746421 4.830855 2.129372 43 H 2.451572 6.802575 11.089161 6.083439 6.594753 44 H 7.967127 6.092788 6.628305 4.585796 3.127419 45 H 4.443003 8.699237 12.642756 6.964571 7.987357 46 H 4.885015 7.359824 10.033402 3.818060 5.915237 47 H 6.789380 10.842258 14.475488 8.408974 9.652518 48 H 7.107218 9.822891 12.280800 6.081755 8.045160 6 7 8 9 10 6 N 0.000000 7 N 5.102243 0.000000 8 N 6.962403 2.256502 0.000000 9 N 7.600456 10.645732 12.752804 0.000000 10 C 3.180957 2.946542 4.380332 10.280601 0.000000 11 C 2.481332 4.441187 5.821677 10.017984 1.556831 12 C 3.540589 2.417661 3.596303 10.323284 1.549594 13 C 4.625190 3.312597 4.120133 11.713266 1.531712 14 C 3.005896 5.362751 6.863182 10.067501 2.545410 15 C 1.296058 4.891709 6.454526 8.858748 2.527379 16 C 5.493763 4.140315 4.272346 12.835256 2.571047 17 C 5.436959 3.610970 4.434618 12.073207 2.543502 18 C 1.375158 5.966427 7.766620 6.859906 4.372920 19 C 6.825799 5.033742 4.722795 14.126718 3.861158 20 C 6.779372 4.596359 4.870407 13.425552 3.838605 21 C 6.037740 2.199207 1.322319 12.288498 3.504497 22 C 2.313810 6.415885 7.923602 7.771493 4.749077 23 C 7.357190 5.201338 4.986108 14.372411 4.327629 24 C 2.446965 6.678417 8.638372 5.392421 5.468738 25 C 6.415061 1.323830 1.353053 11.766590 4.038156 26 C 3.732537 7.885319 9.764819 4.832320 6.769542 27 C 2.823289 6.441372 8.571897 4.834790 5.502013 28 C 4.867141 8.735500 10.697449 3.509378 7.859315 29 C 4.207347 7.452587 9.616733 3.511855 6.793309 30 C 5.060502 8.545295 10.632866 2.592412 7.873156 31 C 6.455620 9.673769 11.778259 1.163095 9.187886 32 H 3.327578 4.928612 5.928366 10.927302 2.141985 33 H 2.959973 2.712984 4.211601 9.343092 2.162661 34 H 3.980180 3.297977 3.919007 10.976821 2.202735 35 H 2.758118 5.284292 7.046031 9.258777 2.814123 36 H 4.037987 5.455401 6.747178 11.013828 2.760628 37 H 3.259198 6.373847 7.828246 10.150128 3.496689 38 H 3.739736 1.953634 4.042726 9.569634 1.929140 39 H 5.192915 3.525426 4.780525 11.346989 2.703412 40 H 7.570205 5.852692 5.241098 14.983370 4.725388 41 H 7.517178 5.193806 5.485490 13.818746 4.710446 42 H 6.369779 3.226828 2.152147 12.899196 3.902480 43 H 3.357138 7.250632 8.661674 7.742312 5.762672 44 H 7.132248 2.102471 2.148145 11.956890 4.873164 45 H 4.091636 8.320648 10.051164 5.636785 7.076561 46 H 2.444187 5.663690 7.849920 5.658016 4.701801 47 H 5.835129 9.702569 11.605905 3.487271 8.848387 48 H 4.841711 7.569031 9.784036 3.491765 7.113595 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880423 3.850289 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853257 4.482002 17 C 3.549967 3.642855 1.395766 3.601158 4.884311 18 C 3.663612 4.371766 5.852719 4.278175 2.216730 19 C 4.447465 4.371912 2.449428 4.874843 5.822766 20 C 4.729933 4.799969 2.439699 4.669313 6.144041 21 C 4.799371 2.524884 3.396944 5.990151 5.387965 22 C 3.912727 4.484236 6.145720 4.781232 2.437343 23 C 5.070391 5.069189 2.796047 5.194129 6.515619 24 C 4.920591 5.483939 6.970594 5.317217 3.576232 25 C 5.569166 3.463338 4.003405 6.467172 6.132843 26 C 6.151606 6.644062 8.278198 6.580368 4.721851 27 C 5.190704 5.701179 6.951226 5.363693 4.109377 28 C 7.339797 7.762481 9.368952 7.652177 5.968766 29 C 6.551818 6.969508 8.214752 6.629796 5.495019 30 C 7.515407 7.907686 9.344764 7.677371 6.295498 31 C 8.888670 9.227594 10.637524 8.981035 7.706235 32 H 1.095328 2.815805 2.628404 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176903 2.610201 34 H 2.741755 1.088957 2.866751 4.219559 3.051482 35 H 2.160799 4.173320 3.534678 1.090872 2.732494 36 H 2.169515 4.237374 2.696946 1.093255 3.441233 37 H 2.165815 4.704252 4.013086 1.093147 2.734700 38 H 3.223484 2.413268 2.709760 3.774830 3.728334 39 H 3.727191 3.887349 2.128965 3.585339 4.897901 40 H 5.167373 5.049530 3.426718 5.667202 6.473931 41 H 5.610794 5.714738 3.426387 5.366727 6.999421 42 H 4.960715 2.863731 3.701966 6.235203 5.548603 43 H 4.950110 5.345797 7.143922 5.831273 3.498588 44 H 6.420018 4.446005 4.796292 7.181275 6.979343 45 H 6.339346 6.843871 8.563866 6.879251 4.850109 46 H 4.531396 5.076858 6.085999 4.612357 3.697324 47 H 8.283450 8.680518 10.363695 8.624456 6.868949 48 H 7.015908 7.390560 8.451729 6.966282 6.128699 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747347 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091358 2.427624 0.000000 21 C 3.417148 4.103818 6.807888 4.130217 4.723707 22 C 6.633714 7.237397 1.373183 7.994898 8.514925 23 C 2.370803 2.388325 8.606404 1.388920 1.387977 24 C 7.865157 7.703647 1.467805 9.218403 9.079864 25 C 4.582539 4.099700 7.261287 5.181076 4.747029 26 C 9.092600 9.071439 2.508777 10.460327 10.444090 27 C 8.030596 7.448698 2.476563 9.331255 8.825812 28 C 10.275558 10.049377 3.777757 11.633845 11.432990 29 C 9.344933 8.606030 3.756578 10.625780 9.969513 30 C 10.392745 9.845533 4.267536 11.713215 11.222280 31 C 11.731306 11.053831 5.696824 13.035218 12.418191 32 H 2.754045 3.835819 4.316415 3.981574 4.806938 33 H 4.122584 4.470536 3.576214 5.447886 5.721539 34 H 2.914149 4.171973 4.665154 4.198053 5.169110 35 H 4.575889 3.812390 4.067586 5.600034 4.977798 36 H 3.399735 2.967742 5.339086 4.184391 3.826425 37 H 4.577054 4.602292 4.331060 5.543170 5.560885 38 H 3.984040 2.882580 4.847213 5.034263 4.194022 39 H 3.353123 1.084445 6.519981 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845287 2.167312 8.855235 3.403045 1.084565 42 H 3.320367 4.597809 7.070782 3.958588 5.097461 43 H 7.550589 8.273172 2.218367 8.902948 9.538854 44 H 5.463949 4.625815 7.983091 5.940668 5.159619 45 H 9.235513 9.481420 2.741142 10.607365 10.829533 46 H 7.247098 6.471939 2.660819 8.502550 7.838286 47 H 11.219610 11.088377 4.657048 12.587202 12.470976 48 H 9.670096 8.673525 4.626602 10.893246 10.000728 21 22 23 24 25 21 C 0.000000 22 C 6.829439 0.000000 23 C 4.713164 8.822864 0.000000 24 C 7.815458 2.537920 9.737220 0.000000 25 C 2.086972 7.640481 5.231008 7.968326 0.000000 26 C 8.917520 3.035365 11.051380 1.402877 9.143468 27 C 7.919660 3.766439 9.657665 1.403077 7.714512 28 C 9.954387 4.416508 12.138667 2.424502 9.966842 29 C 9.068106 4.950285 10.879330 2.424610 8.669239 30 C 10.025649 5.215756 12.064661 2.800012 9.754423 31 C 11.255649 6.621431 13.323850 4.229328 10.833250 32 H 4.794829 4.236004 4.840825 5.688540 5.922405 33 H 3.252650 3.763334 6.105229 4.577667 3.887588 34 H 2.649063 4.456849 5.153439 5.924503 4.131686 35 H 6.297635 4.863578 5.741089 4.854746 6.446499 36 H 5.964918 5.804036 4.338234 6.371785 6.410810 37 H 6.875217 4.702623 5.954682 5.379267 7.495091 38 H 3.676756 5.578011 5.087418 5.513407 3.139376 39 H 4.575443 7.201780 3.376996 7.304224 4.136880 40 H 4.611767 8.511837 2.163332 9.949846 5.906652 41 H 5.541816 9.383767 2.145451 9.744814 5.234351 42 H 1.080808 6.889378 4.799791 8.197955 3.146937 43 H 7.558643 1.081069 9.793960 2.946649 8.433497 44 H 3.131877 8.475302 5.779016 8.553491 1.081059 45 H 9.109916 2.745802 11.316192 2.163446 9.561103 46 H 7.254096 4.022270 8.733385 2.146480 6.938889 47 H 10.842949 5.084526 13.140593 3.409980 10.914684 48 H 9.361532 5.891441 11.013604 3.410166 8.730255 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791125 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812784 6.127523 8.077200 7.505794 8.383891 33 H 5.690295 4.832213 6.773150 6.067626 6.938390 34 H 6.973426 6.357902 8.186564 7.667424 8.495845 35 H 6.174812 4.652523 7.111901 5.832393 6.968709 36 H 7.656779 6.333027 8.709111 7.565813 8.673104 37 H 6.516058 5.584905 7.613709 6.829619 7.754284 38 H 6.856315 5.120998 7.694550 6.191366 7.408910 39 H 8.699059 6.870092 9.567971 7.933645 9.231422 40 H 11.135130 10.169973 12.358010 11.492376 12.525595 41 H 11.131713 9.360060 12.045604 10.422535 11.726642 42 H 9.235040 8.464922 10.355003 9.672275 10.556916 43 H 2.934245 4.309073 4.265954 5.311109 5.296447 44 H 9.730937 8.148938 10.445519 8.983933 10.106340 45 H 1.085615 3.405967 2.134696 3.876593 3.391148 46 H 3.394983 1.084937 3.876566 2.151672 3.401293 47 H 2.150622 3.877025 1.085311 3.410283 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250137 3.316148 0.000000 34 H 9.856613 2.587003 1.779317 0.000000 35 H 8.208810 3.061826 4.260694 4.715315 0.000000 36 H 9.947945 2.505961 4.735145 4.531409 1.776323 37 H 9.061606 2.488037 4.899694 4.856966 1.774671 38 H 8.570443 4.032745 2.550153 3.470677 3.470064 39 H 10.370784 4.283728 4.506147 4.628509 3.475040 40 H 13.874471 4.519462 6.127198 4.670324 6.485320 41 H 12.857266 5.782253 6.574381 6.174250 5.530608 42 H 11.835421 4.719747 3.649635 2.548351 6.702735 43 H 6.631414 5.175812 4.582225 5.222803 5.926076 44 H 11.089792 6.855887 4.776307 5.183149 7.044043 45 H 4.584500 6.847610 5.920683 7.007339 6.632546 46 H 4.601719 5.549491 4.321329 5.839629 3.811093 47 H 2.670963 8.961082 7.676612 9.037995 8.127318 48 H 2.672964 8.032899 6.545607 8.189667 6.060244 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967121 4.812265 0.000000 39 H 3.088291 4.639651 2.414608 0.000000 40 H 5.007029 6.211945 6.009322 4.953640 0.000000 41 H 4.482184 6.253610 4.750750 2.505188 4.301125 42 H 6.199947 7.012998 4.499765 5.237896 4.202586 43 H 6.851010 5.680474 6.555441 8.257261 9.353652 44 H 7.085191 8.241493 3.659494 4.497563 6.696778 45 H 7.966038 6.713551 7.401177 9.220217 11.194667 46 H 5.503653 4.984890 4.189163 5.838902 9.392138 47 H 9.694891 8.521777 8.734309 10.631878 13.275103 48 H 7.812984 7.251663 6.267137 7.895853 11.816509 41 42 43 44 45 41 H 0.000000 42 H 6.004484 0.000000 43 H 10.426356 7.552427 0.000000 44 H 5.442952 4.163520 9.270944 0.000000 45 H 11.588511 9.305945 2.292146 10.230866 0.000000 46 H 8.328697 7.862816 4.770709 7.345320 4.296478 47 H 13.103764 11.198886 4.726704 11.402227 2.462741 48 H 10.348074 10.056331 6.330317 8.923108 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864512 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4987209195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4443725836 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2793. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3162 2860. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2807. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2417 717. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000143 -0.000000407 -0.000000516 2 9 0.000000203 -0.000000207 0.000000223 3 9 -0.000000298 0.000000897 0.000000764 4 8 -0.000000103 0.000000345 0.000000212 5 7 0.000000239 -0.000000119 0.000001032 6 7 -0.000000209 -0.000000183 -0.000000461 7 7 0.000000087 0.000000052 0.000000663 8 7 0.000000279 -0.000000286 0.000001278 9 7 -0.000000222 -0.000000241 -0.000000943 10 6 -0.000000054 0.000000126 0.000000158 11 6 -0.000000003 -0.000000043 -0.000000194 12 6 0.000000306 -0.000000373 0.000000378 13 6 -0.000000161 0.000000339 0.000000440 14 6 -0.000000333 0.000000266 -0.000000561 15 6 0.000000095 -0.000000504 -0.000000552 16 6 0.000000097 0.000000197 0.000000370 17 6 -0.000000255 0.000000706 0.000000454 18 6 0.000000098 -0.000000427 -0.000000630 19 6 -0.000000038 0.000000332 0.000000530 20 6 -0.000000297 0.000000925 0.000000548 21 6 0.000000349 0.000000153 0.000001163 22 6 0.000000248 -0.000001035 -0.000000613 23 6 -0.000000226 0.000000692 0.000000698 24 6 0.000000037 -0.000000353 -0.000000688 25 6 0.000000345 0.000000702 0.000001693 26 6 0.000000248 -0.000000850 -0.000000917 27 6 -0.000000119 0.000000086 -0.000000602 28 6 0.000000095 -0.000000611 -0.000001041 29 6 -0.000000112 -0.000000058 -0.000000646 30 6 -0.000000076 -0.000000349 -0.000000807 31 6 -0.000000082 -0.000000218 -0.000000908 32 1 0.000000010 -0.000000114 -0.000000297 33 1 0.000000298 -0.000000300 0.000000334 34 1 0.000000322 -0.000000392 0.000000355 35 1 -0.000000399 0.000000421 -0.000000532 36 1 -0.000000376 0.000000458 -0.000000442 37 1 -0.000000335 0.000000174 -0.000000861 38 1 -0.000000079 0.000000450 0.000000486 39 1 -0.000000349 0.000000867 0.000000398 40 1 0.000000065 0.000000190 0.000000561 41 1 -0.000000468 0.000001205 0.000000672 42 1 0.000000529 -0.000000313 0.000001029 43 1 0.000000438 -0.000001086 -0.000000725 44 1 0.000000174 0.000000482 0.000001578 45 1 0.000000241 -0.000001032 -0.000000983 46 1 -0.000000208 0.000000097 -0.000000446 47 1 0.000000146 -0.000000887 -0.000001109 48 1 -0.000000291 0.000000226 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001693 RMS 0.000000548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000056 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= -4.55D-13 DEPred=-1.74D-12 R= 2.61D-01 Trust test= 2.61D-01 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-7.62085890D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960877D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 -0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 -0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 0.00000 0.00000 0.00000 0.00000 1.88477 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17762 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07269 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11032 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00001 -0.00001 0.00526 D2 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00481 0.00000 0.00000 0.00001 0.00001 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 -0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 -0.00000 -0.00000 -1.01686 D11 1.05958 0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02249 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00001 0.00001 -0.00411 D21 3.12128 0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12615 D24 -0.00321 -0.00000 0.00000 -0.00001 -0.00001 -0.00322 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00001 0.00001 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88659 -0.00000 0.00000 -0.00001 -0.00001 1.88657 D64 -1.23760 -0.00000 0.00000 -0.00000 -0.00000 -1.23760 D65 -2.23445 -0.00000 0.00000 -0.00001 -0.00001 -2.23446 D66 0.92455 0.00000 0.00000 -0.00000 -0.00000 0.92455 D67 -0.14731 -0.00000 0.00000 -0.00001 -0.00001 -0.14732 D68 3.01169 0.00000 0.00000 -0.00000 -0.00000 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00001 -0.00001 0.00368 D86 -3.12477 0.00000 0.00000 0.00001 0.00001 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00001 -0.00001 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95828 0.00000 0.00000 0.00008 0.00008 -2.95820 D90 0.18617 0.00000 0.00000 0.00008 0.00008 0.18625 D91 0.20047 0.00000 0.00000 0.00008 0.00008 0.20055 D92 -2.93826 0.00000 0.00000 0.00008 0.00008 -2.93818 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12973 0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13129 0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 -0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 -0.00000 0.00000 -0.00001 -0.00001 3.13730 D109 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00001 -0.00001 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.168035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748106 -1.666337 2.622486 2 9 0 -3.555397 -0.966403 1.769297 3 9 0 -6.962339 -0.892109 -1.447328 4 8 0 -0.771058 0.250100 -1.225939 5 7 0 -2.107285 1.983595 0.748219 6 7 0 1.548475 -1.080828 0.259657 7 7 0 -1.831399 2.689218 -0.369675 8 7 0 -3.692633 3.487776 0.625270 9 7 0 8.589016 0.983233 -1.724629 10 6 0 -1.492579 -0.226756 -0.115885 11 6 0 -0.878227 -1.597558 0.293013 12 6 0 -1.353530 0.788752 1.046290 13 6 0 -2.971504 -0.419544 -0.464817 14 6 0 -0.803508 -2.546907 -0.904043 15 6 0 0.481440 -1.427270 0.908640 16 6 0 -3.932298 -0.775419 0.481627 17 6 0 -3.422678 -0.232983 -1.772410 18 6 0 2.645158 -0.978010 1.082927 19 6 0 -5.275447 -0.939929 0.183830 20 6 0 -4.760322 -0.388434 -2.123520 21 6 0 -3.225102 2.461883 1.316272 22 6 0 2.398284 -1.257583 2.404488 23 6 0 -5.667546 -0.739281 -1.133401 24 6 0 3.930253 -0.573913 0.500099 25 6 0 -2.810310 3.580031 -0.396370 26 6 0 5.129167 -0.655875 1.223944 27 6 0 3.962946 -0.088716 -0.816009 28 6 0 6.328591 -0.255237 0.657050 29 6 0 5.157632 0.313145 -1.393416 30 6 0 6.348405 0.233663 -0.657669 31 6 0 7.583533 0.646739 -1.246544 32 1 0 -1.543338 -2.020636 1.053524 33 1 0 -0.298601 1.051321 1.156138 34 1 0 -1.723735 0.385132 1.987494 35 1 0 -0.125570 -2.143528 -1.657493 36 1 0 -1.792203 -2.676846 -1.352156 37 1 0 -0.433344 -3.525593 -0.587620 38 1 0 -0.968632 1.203499 -1.299706 39 1 0 -2.689897 0.035163 -2.525503 40 1 0 -5.988763 -1.212161 0.953033 41 1 0 -5.102126 -0.241731 -3.142308 42 1 0 -3.647401 2.040626 2.217578 43 1 0 3.080204 -1.234541 3.243036 44 1 0 -2.879189 4.322341 -1.179261 45 1 0 5.130934 -1.048434 2.236098 46 1 0 3.033757 -0.031007 -1.373114 47 1 0 7.253816 -0.322664 1.220354 48 1 0 5.177839 0.690836 -2.410771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442743 0.000000 3 F 8.752929 4.686091 0.000000 4 O 4.559711 4.266598 6.299652 0.000000 5 N 4.998813 3.441238 6.054886 2.947509 0.000000 6 N 2.562494 5.323684 8.682360 3.059182 4.795202 7 N 5.880283 4.572848 6.349314 2.794067 1.350446 8 N 7.090410 4.600798 5.845514 4.737629 2.188837 9 N 9.348663 12.786531 15.666475 9.401977 11.023909 10 C 3.819912 2.890710 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394273 3.813457 12 C 3.595654 2.907151 6.364131 2.406750 1.443829 13 C 4.992136 2.373025 4.137077 2.422745 2.827262 14 C 3.952128 4.149414 6.400369 2.815656 4.995524 15 C 1.750866 4.153213 7.826035 2.989774 4.285000 16 C 5.223331 1.355221 3.593833 3.736430 3.318720 17 C 6.226159 3.619283 3.615152 2.750108 3.605143 18 C 2.538276 6.238439 9.935470 4.302284 5.609710 19 C 6.538952 2.339440 2.347034 4.867560 4.347732 20 C 7.382437 4.115813 2.357923 4.138551 4.572966 21 C 5.876629 3.473826 5.731813 4.168592 1.341998 22 C 1.713969 5.994544 10.128737 5.049538 5.792116 23 C 7.491776 3.597001 1.341043 4.996302 4.861070 24 C 3.977936 7.602622 11.069882 5.075483 6.561576 25 C 7.021409 5.090710 6.192244 3.991889 2.086369 26 C 4.708572 8.707209 12.385315 6.452548 7.717471 27 C 4.964608 7.998726 10.972960 4.763783 6.602195 28 C 6.082430 9.971763 13.471556 7.362474 8.728383 29 C 6.284086 9.357182 12.179870 5.931390 7.756031 30 C 6.762600 10.267210 13.381585 7.142125 8.748570 31 C 8.187966 11.652179 14.628423 8.364027 9.983898 32 H 2.799622 2.381621 6.073994 3.308868 4.055258 33 H 3.260588 3.879934 7.413525 2.557237 2.075300 34 H 3.274406 2.286753 6.393146 3.354397 2.058640 35 H 4.394228 4.989211 6.953534 2.516416 5.171827 36 H 4.824114 3.972145 5.470343 3.102527 5.121578 37 H 3.893256 4.674583 7.092398 3.844133 5.910812 38 H 5.154293 4.562741 6.351211 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327447 3.853970 40 H 6.955483 2.578363 2.609984 5.840426 5.031966 41 H 8.335920 5.200134 2.599296 4.761567 5.390487 42 H 5.764200 3.041651 5.746414 4.830854 2.129372 43 H 2.451574 6.802573 11.089159 6.083430 6.594737 44 H 7.967108 6.092789 6.628308 4.585799 3.127419 45 H 4.443004 8.699251 12.642757 6.964582 7.987415 46 H 4.885010 7.359800 10.033392 3.818023 5.915149 47 H 6.789381 10.842270 14.475492 8.408984 9.652562 48 H 7.107213 9.822872 12.280793 6.081731 8.045091 6 7 8 9 10 6 N 0.000000 7 N 5.102240 0.000000 8 N 6.962401 2.256502 0.000000 9 N 7.600458 10.645719 12.752790 0.000000 10 C 3.180955 2.946543 4.380331 10.280597 0.000000 11 C 2.481331 4.441187 5.821675 10.017987 1.556832 12 C 3.540586 2.417661 3.596303 10.323276 1.549593 13 C 4.625188 3.312597 4.120130 11.713263 1.531712 14 C 3.005896 5.362753 6.863181 10.067510 2.545411 15 C 1.296058 4.891706 6.454522 8.858748 2.527377 16 C 5.493762 4.140314 4.272342 12.835253 2.571047 17 C 5.436957 3.610970 4.434614 12.073205 2.543502 18 C 1.375158 5.966421 7.766614 6.859905 4.372916 19 C 6.825798 5.033741 4.722790 14.126716 3.861158 20 C 6.779370 4.596358 4.870402 13.425551 3.838605 21 C 6.037738 2.199207 1.322319 12.288486 3.504496 22 C 2.313810 6.415873 7.923592 7.771488 4.749073 23 C 7.357188 5.201337 4.986103 14.372410 4.327629 24 C 2.446966 6.678410 8.638366 5.392420 5.468734 25 C 6.415059 1.323830 1.353053 11.766575 4.038157 26 C 3.732531 7.885350 9.764856 4.832320 6.769549 27 C 2.823298 6.441317 8.571841 4.834790 5.501997 28 C 4.867137 8.735525 10.697480 3.509377 7.859321 29 C 4.207353 7.452537 9.616681 3.511854 6.793296 30 C 5.060503 8.545284 10.632856 2.592412 7.873152 31 C 6.455622 9.673756 11.778247 1.163095 9.187883 32 H 3.327577 4.928611 5.928362 10.927304 2.141985 33 H 2.959971 2.712984 4.211601 9.343083 2.162661 34 H 3.980178 3.297977 3.919007 10.976813 2.202735 35 H 2.758119 5.284294 7.046030 9.258788 2.814123 36 H 4.037987 5.455405 6.747178 11.013838 2.760631 37 H 3.259197 6.373848 7.828245 10.150138 3.496690 38 H 3.739731 1.953634 4.042726 9.569625 1.929140 39 H 5.192913 3.525426 4.780522 11.346987 2.703412 40 H 7.570203 5.852691 5.241093 14.983367 4.725387 41 H 7.517177 5.193806 5.485485 13.818746 4.710446 42 H 6.369777 3.226828 2.152147 12.899186 3.902477 43 H 3.357138 7.250615 8.661657 7.742301 5.762666 44 H 7.132246 2.102471 2.148144 11.956872 4.873166 45 H 4.091623 8.320707 10.051234 5.636787 7.076574 46 H 2.444203 5.663590 7.849821 5.658016 4.701772 47 H 5.835124 9.702616 11.605960 3.487270 8.848398 48 H 4.841721 7.568951 9.783951 3.491764 7.113575 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529638 3.902941 3.069006 0.000000 15 C 1.502228 2.880419 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482001 17 C 3.549968 3.642854 1.395767 3.601161 4.884311 18 C 3.663611 4.371761 5.852716 4.278176 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669316 6.144041 21 C 4.799369 2.524884 3.396942 5.990150 5.387961 22 C 3.912726 4.484227 6.145717 4.781234 2.437344 23 C 5.070392 5.069188 2.796047 5.194130 6.515619 24 C 4.920591 5.483935 6.970591 5.317219 3.576232 25 C 5.569167 3.463338 4.003407 6.467175 6.132840 26 C 6.151600 6.644085 8.278202 6.580347 4.721846 27 C 5.190712 5.701142 6.951214 5.363724 4.109382 28 C 7.339793 7.762499 9.368956 7.652163 5.968763 29 C 6.551826 6.969475 8.214742 6.629824 5.495023 30 C 7.515409 7.907679 9.344761 7.677377 6.295498 31 C 8.888672 9.227586 10.637522 8.981043 7.706235 32 H 1.095328 2.815802 2.628405 2.157864 2.114900 33 H 2.845612 1.092650 3.454757 4.176904 2.610197 34 H 2.741753 1.088957 2.866751 4.219557 3.051478 35 H 2.160799 4.173319 3.534677 1.090872 2.732495 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704251 4.013088 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774833 3.728330 39 H 3.727193 3.887349 2.128965 3.585343 4.897901 40 H 5.167373 5.049529 3.426717 5.667200 6.473930 41 H 5.610796 5.714737 3.426387 5.366730 6.999421 42 H 4.960712 2.863730 3.701961 6.235199 5.548599 43 H 4.950111 5.345784 7.143918 5.831277 3.498589 44 H 6.420020 4.446006 4.796294 7.181280 6.979340 45 H 6.339332 6.843914 8.563874 6.879208 4.850099 46 H 4.531411 5.076791 6.085978 4.612417 3.697334 47 H 8.283443 8.680550 10.363704 8.624430 6.868944 48 H 7.015920 7.390510 8.451715 6.966328 6.128706 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607990 6.747344 0.000000 19 C 1.385567 2.785570 7.971563 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417145 4.103815 6.807883 4.130213 4.723704 22 C 6.633712 7.237395 1.373183 7.994897 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387978 24 C 7.865154 7.703644 1.467805 9.218401 9.079861 25 C 4.582540 4.099702 7.261280 5.181077 4.747031 26 C 9.092605 9.071441 2.508776 10.460331 10.444091 27 C 8.030585 7.448689 2.476563 9.331246 8.825804 28 C 10.275563 10.049379 3.777756 11.633848 11.432991 29 C 9.344923 8.606022 3.756578 10.625772 9.969507 30 C 10.392742 9.845530 4.267535 11.713213 11.222278 31 C 11.731303 11.053829 5.696823 13.035216 12.418190 32 H 2.754045 3.835822 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576208 5.447885 5.721538 34 H 2.914149 4.171973 4.665150 4.198053 5.169110 35 H 4.575887 3.812390 4.067588 5.600032 4.977797 36 H 3.399734 2.967748 5.339087 4.184390 3.826429 37 H 4.577054 4.602296 4.331061 5.543172 5.560889 38 H 3.984040 2.882581 4.847206 5.034264 4.194023 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084566 42 H 3.320361 4.597804 7.070778 3.958582 5.097456 43 H 7.550587 8.273168 2.218366 8.902946 9.538851 44 H 5.463950 4.625818 7.983084 5.940670 5.159622 45 H 9.235523 9.481423 2.741139 10.607372 10.829534 46 H 7.247078 6.471923 2.660820 8.502534 7.838274 47 H 11.219619 11.088382 4.657047 12.587209 12.470979 48 H 9.670081 8.673514 4.626602 10.893234 10.000720 21 22 23 24 25 21 C 0.000000 22 C 6.829430 0.000000 23 C 4.713160 8.822862 0.000000 24 C 7.815453 2.537918 9.737218 0.000000 25 C 2.086972 7.640469 5.231009 7.968318 0.000000 26 C 8.917553 3.035368 11.051382 1.402877 9.143501 27 C 7.919610 3.766432 9.657657 1.403077 7.714454 28 C 9.954414 4.416508 12.138669 2.424502 9.966869 29 C 9.068060 4.950279 10.879323 2.424609 8.669183 30 C 10.025639 5.215752 12.064659 2.800011 9.754410 31 C 11.255638 6.621426 13.323849 4.229327 10.833235 32 H 4.794825 4.236005 4.840827 5.688540 5.922405 33 H 3.252651 3.763324 6.105228 4.577661 3.887587 34 H 2.649063 4.456841 5.153439 5.924499 4.131686 35 H 6.297634 4.863581 5.741087 4.854750 6.446502 36 H 5.964917 5.804038 4.338236 6.371788 6.410817 37 H 6.875216 4.702627 5.954685 5.379269 7.495094 38 H 3.676756 5.578001 5.087420 5.513399 3.139379 39 H 4.575440 7.201777 3.376996 7.304220 4.136882 40 H 4.611763 8.511835 2.163332 9.949844 5.906653 41 H 5.541812 9.383765 2.145452 9.744812 5.234354 42 H 1.080808 6.889370 4.799784 8.197950 3.146937 43 H 7.558628 1.081069 9.793958 2.946645 8.433477 44 H 3.131877 8.475289 5.779019 8.553482 1.081059 45 H 9.109981 2.745811 11.316195 2.163445 9.561168 46 H 7.254007 4.022262 8.733372 2.146481 6.938786 47 H 10.842999 5.084529 13.140598 3.409980 10.914736 48 H 9.361458 5.891433 11.013595 3.410165 8.730166 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127530 8.077195 7.505801 8.383892 33 H 5.690324 4.832166 6.773172 6.067586 6.938382 34 H 6.973447 6.357869 8.186580 7.667395 8.495838 35 H 6.174791 4.652559 7.111887 5.832426 6.968718 36 H 7.656760 6.333057 8.709098 7.565841 8.673111 37 H 6.516025 5.584949 7.613685 6.829659 7.754291 38 H 6.856328 5.120961 7.694561 6.191334 7.408901 39 H 8.699060 6.870083 9.567973 7.933638 9.231419 40 H 11.135134 10.169963 12.358014 11.492367 12.525593 41 H 11.131713 9.360054 12.045605 10.422531 11.726640 42 H 9.235073 8.464876 10.355030 9.672232 10.556907 43 H 2.934252 4.309060 4.265955 5.311095 5.296438 44 H 9.730971 8.148877 10.445548 8.983874 10.106326 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250128 3.316145 0.000000 34 H 9.856606 2.586999 1.779317 0.000000 35 H 8.208821 3.061827 4.260695 4.715314 0.000000 36 H 9.947954 2.505961 4.735146 4.531408 1.776323 37 H 9.061615 2.488038 4.899693 4.856963 1.774671 38 H 8.570434 4.032744 2.550151 3.470676 3.470066 39 H 10.370783 4.283730 4.506146 4.628509 3.475041 40 H 13.874469 4.519462 6.127197 4.670323 6.485317 41 H 12.857265 5.782256 6.574380 6.174249 5.530608 42 H 11.835411 4.719741 3.649636 2.548351 6.702732 43 H 6.631404 5.175814 4.582209 5.222792 5.926081 44 H 11.089776 6.855888 4.776306 5.183149 7.044047 45 H 4.584501 6.847596 5.920738 7.007382 6.632504 46 H 4.601719 5.549504 4.321245 5.839571 3.811163 47 H 2.670963 8.961074 7.676650 9.038025 8.127292 48 H 2.672963 8.032910 6.545547 8.189623 6.060296 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967127 4.812267 0.000000 39 H 3.088299 4.639656 2.414610 0.000000 40 H 5.007027 6.211945 6.009323 4.953640 0.000000 41 H 4.482189 6.253615 4.750752 2.505188 4.301126 42 H 6.199943 7.012995 4.499764 5.237892 4.202579 43 H 6.851014 5.680482 6.555427 8.257256 9.353651 44 H 7.085199 8.241497 3.659496 4.497566 6.696779 45 H 7.965997 6.713486 7.401204 9.220218 11.194674 46 H 5.503707 4.984971 4.189095 5.838887 9.392122 47 H 9.694866 8.521735 8.734331 10.631882 13.275111 48 H 7.813030 7.251727 6.267089 7.895844 11.816497 41 42 43 44 45 41 H 0.000000 42 H 6.004478 0.000000 43 H 10.426353 7.552414 0.000000 44 H 5.442955 4.163520 9.270924 0.000000 45 H 11.588509 9.306009 2.292172 10.230932 0.000000 46 H 8.328688 7.862736 4.770692 7.345213 4.296478 47 H 13.103766 11.198934 4.726711 11.402281 2.462743 48 H 10.348068 10.056263 6.330299 8.923013 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4996792087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4453307893 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 0.000004 -0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 417. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2720 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 417. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2810 2463. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000454 -0.000001348 -0.000000591 2 9 0.000000182 -0.000000216 0.000000348 3 9 -0.000000203 0.000000897 0.000000810 4 8 -0.000000212 0.000000358 0.000000157 5 7 0.000000291 -0.000000020 0.000000726 6 7 0.000000137 -0.000000446 -0.000000603 7 7 0.000000388 0.000000527 0.000001307 8 7 0.000000636 0.000000528 0.000001745 9 7 -0.000000123 -0.000000178 -0.000000968 10 6 0.000000032 0.000000102 0.000000150 11 6 -0.000000114 -0.000000049 -0.000000382 12 6 0.000000106 -0.000000014 0.000000424 13 6 0.000000021 0.000000347 0.000000234 14 6 -0.000000275 0.000000298 -0.000000498 15 6 -0.000000055 0.000000210 -0.000000281 16 6 -0.000000092 0.000000103 0.000000377 17 6 -0.000000291 0.000000715 0.000000412 18 6 0.000000111 -0.000000698 -0.000000640 19 6 -0.000000028 0.000000347 0.000000515 20 6 -0.000000351 0.000000884 0.000000665 21 6 0.000000275 -0.000000342 0.000001016 22 6 0.000000205 -0.000000366 -0.000000588 23 6 -0.000000202 0.000000743 0.000000566 24 6 0.000000072 -0.000000512 -0.000000690 25 6 -0.000000119 -0.000000193 0.000000976 26 6 0.000000070 -0.000000697 -0.000000877 27 6 -0.000000153 -0.000000163 -0.000000549 28 6 0.000000061 -0.000000692 -0.000000881 29 6 -0.000000179 -0.000000016 -0.000000652 30 6 -0.000000033 -0.000000287 -0.000000875 31 6 -0.000000137 -0.000000299 -0.000000928 32 1 -0.000000007 -0.000000220 -0.000000297 33 1 0.000000262 -0.000000289 0.000000335 34 1 0.000000317 -0.000000413 0.000000408 35 1 -0.000000389 0.000000448 -0.000000528 36 1 -0.000000400 0.000000501 -0.000000419 37 1 -0.000000346 0.000000189 -0.000000843 38 1 -0.000000101 0.000000387 0.000000460 39 1 -0.000000341 0.000000852 0.000000424 40 1 0.000000051 0.000000188 0.000000552 41 1 -0.000000448 0.000001199 0.000000709 42 1 0.000000457 -0.000000339 0.000001123 43 1 0.000000326 -0.000001069 -0.000000775 44 1 0.000000186 0.000000535 0.000001565 45 1 0.000000257 -0.000000950 -0.000001031 46 1 -0.000000188 0.000000107 -0.000000427 47 1 0.000000172 -0.000000865 -0.000001112 48 1 -0.000000282 0.000000218 -0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001745 RMS 0.000000554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000068 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -2.86D-11 DEPred=-3.17D-11 R= 9.04D-01 Trust test= 9.04D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.37806789D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960879D-03 Quartic linear search produced a step of -0.23995. Iteration 1 RMS(Cart)= 0.00000649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 -0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 0.00000 -0.00000 3.23893 R3 2.56100 0.00000 -0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 -0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 -0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 -0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 -0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 -0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 0.00000 -0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 -0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 -0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 -0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 -0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 -0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 -0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 -0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 -0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 -0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 -0.00000 -0.00000 0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 -0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 -0.00000 0.00000 2.05109 R51 2.70102 0.00000 -0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 -0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 -0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 -0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 -0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 -0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 -0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 -0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 -0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 0.00000 -0.00000 -0.00000 -0.00000 1.91059 A20 1.88477 -0.00000 -0.00000 0.00000 0.00000 1.88478 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 -0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 -0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 -0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 0.00000 1.91917 A31 1.92875 -0.00000 -0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 -0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 -0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 -0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 -0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 -0.00000 0.00000 0.00000 2.05467 A44 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 -0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 -0.00000 0.00000 -0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 -0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 -0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 -0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 -0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 -0.00000 0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 -0.00000 0.00000 2.25076 A60 2.06930 -0.00000 -0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 -0.00000 0.00000 2.12618 A64 2.08067 -0.00000 -0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 -0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 -0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 -0.00000 -0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 -0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 0.00000 2.09853 A71 2.07661 -0.00000 -0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 0.00000 2.10711 A73 2.07157 -0.00000 -0.00000 0.00000 -0.00000 2.07157 A74 2.10450 0.00000 -0.00000 0.00000 0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 -0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 -0.00000 0.00000 0.00000 2.10281 A80 2.08956 0.00000 -0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 -0.00000 0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 0.00000 2.09596 A84 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00001 0.00001 0.00527 D2 -3.12072 0.00000 0.00000 0.00001 0.00001 -3.12071 D3 -0.00480 -0.00000 -0.00000 -0.00001 -0.00001 -0.00481 D4 3.12487 -0.00000 0.00000 -0.00001 -0.00000 3.12486 D5 -2.84284 -0.00000 -0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 0.00000 -0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 0.00000 -0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 -0.00000 -0.00000 -0.00000 3.00362 D9 0.01504 -0.00000 -0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 -0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93618 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 -0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02249 -0.00000 -0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 -0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00411 -0.00000 -0.00000 -0.00001 -0.00001 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 0.00000 -0.00000 0.00000 0.00000 -3.12614 D24 -0.00322 0.00000 0.00000 0.00001 0.00001 -0.00321 D25 3.13082 -0.00000 -0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00001 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 -0.00001 -0.00001 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99483 0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18899 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 -0.00000 -0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 -0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 -0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 -0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 -0.00000 -0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 -0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 0.00000 -0.00000 -0.00000 -0.00000 -0.88090 D46 -2.96150 0.00000 -0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 0.00000 -0.00000 0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 -0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08919 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 -0.00000 -0.00000 1.88657 D64 -1.23760 -0.00000 0.00000 -0.00001 -0.00001 -1.23761 D65 -2.23446 0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92455 -0.00000 0.00000 -0.00001 -0.00001 0.92454 D67 -0.14732 0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01169 -0.00000 0.00000 -0.00001 -0.00001 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 -0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 -0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 -0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 -0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00001 0.00001 0.00369 D86 -3.12476 0.00000 -0.00000 0.00000 0.00000 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00001 3.12872 D88 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D89 -2.95820 -0.00000 -0.00002 0.00002 0.00000 -2.95820 D90 0.18625 -0.00000 -0.00002 0.00002 0.00000 0.18625 D91 0.20055 -0.00000 -0.00002 0.00002 0.00001 0.20056 D92 -2.93818 -0.00000 -0.00002 0.00002 0.00001 -2.93818 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 -0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 -0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 -0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 0.00000 0.00000 -3.12972 D102 0.02616 -0.00000 -0.00000 0.00000 0.00000 0.02616 D103 0.00902 0.00000 -0.00000 0.00000 0.00000 0.00902 D104 -3.11828 -0.00000 -0.00000 0.00000 0.00000 -3.11828 D105 3.13128 0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 -0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 -0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 -0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 -0.00000 0.00000 -0.00565 D121 0.00340 -0.00000 -0.00000 0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 -0.00000 0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 0.00000 -0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.674334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666336 2.622486 2 9 0 -3.555400 -0.966406 1.769296 3 9 0 -6.962336 -0.892115 -1.447337 4 8 0 -0.771058 0.250106 -1.225934 5 7 0 -2.107291 1.983597 0.748224 6 7 0 1.548478 -1.080831 0.259656 7 7 0 -1.831405 2.689222 -0.369669 8 7 0 -3.692639 3.487778 0.625278 9 7 0 8.589020 0.983222 -1.724634 10 6 0 -1.492579 -0.226753 -0.115881 11 6 0 -0.878225 -1.597555 0.293014 12 6 0 -1.353535 0.788755 1.046294 13 6 0 -2.971504 -0.419544 -0.464817 14 6 0 -0.803506 -2.546902 -0.904044 15 6 0 0.481442 -1.427266 0.908641 16 6 0 -3.932299 -0.775421 0.481625 17 6 0 -3.422676 -0.232982 -1.772411 18 6 0 2.645160 -0.978008 1.082927 19 6 0 -5.275447 -0.939933 0.183824 20 6 0 -4.760318 -0.388436 -2.123523 21 6 0 -3.225109 2.461883 1.316278 22 6 0 2.398284 -1.257571 2.404489 23 6 0 -5.667543 -0.739285 -1.133407 24 6 0 3.930256 -0.573915 0.500098 25 6 0 -2.810320 3.580030 -0.396366 26 6 0 5.129169 -0.655875 1.223943 27 6 0 3.962949 -0.088722 -0.816011 28 6 0 6.328593 -0.255240 0.657048 29 6 0 5.157635 0.313137 -1.393420 30 6 0 6.348408 0.233656 -0.657672 31 6 0 7.583537 0.646729 -1.246549 32 1 0 -1.543336 -2.020635 1.053524 33 1 0 -0.298607 1.051325 1.156145 34 1 0 -1.723741 0.385133 1.987498 35 1 0 -0.125568 -2.143520 -1.657493 36 1 0 -1.792201 -2.676841 -1.352156 37 1 0 -0.433341 -3.525588 -0.587623 38 1 0 -0.968636 1.203505 -1.299702 39 1 0 -2.689893 0.035166 -2.525502 40 1 0 -5.988765 -1.212168 0.953026 41 1 0 -5.102120 -0.241732 -3.142312 42 1 0 -3.647407 2.040625 2.217584 43 1 0 3.080203 -1.234523 3.243039 44 1 0 -2.879199 4.322342 -1.179257 45 1 0 5.130936 -1.048431 2.236099 46 1 0 3.033760 -0.031014 -1.373117 47 1 0 7.253818 -0.322665 1.220353 48 1 0 5.177843 0.690823 -2.410777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442749 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559710 4.266599 6.299651 0.000000 5 N 4.998817 3.441238 6.054887 2.947509 0.000000 6 N 2.562494 5.323690 8.682360 3.059186 4.795213 7 N 5.880286 4.572848 6.349314 2.794067 1.350446 8 N 7.090414 4.600801 5.845521 4.737631 2.188836 9 N 9.348663 12.786537 15.666475 9.401980 11.023922 10 C 3.819913 2.890711 5.668661 1.407197 2.451569 11 C 2.841854 3.121701 6.367328 2.394272 3.813458 12 C 3.595657 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149413 6.400365 2.815656 4.995524 15 C 1.750866 4.153217 7.826036 2.989773 4.285004 16 C 5.223335 1.355221 3.593832 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238444 9.935471 4.302285 5.609717 19 C 6.538957 2.339440 2.347033 4.867559 4.347733 20 C 7.382439 4.115813 2.357923 4.138550 4.572966 21 C 5.876634 3.473828 5.731817 4.168593 1.341998 22 C 1.713969 5.994548 10.128738 5.049534 5.792115 23 C 7.491779 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602628 11.069882 5.075485 6.561586 25 C 7.021412 5.090709 6.192242 3.991888 2.086369 26 C 4.708572 8.707214 12.385315 6.452549 7.717479 27 C 4.964608 7.998732 10.972960 4.763787 6.602208 28 C 6.082429 9.971769 13.471556 7.362475 8.728393 29 C 6.284086 9.357189 12.179870 5.931393 7.756045 30 C 6.762600 10.267216 13.381585 7.142127 8.748582 31 C 8.187966 11.652186 14.628423 8.364029 9.983911 32 H 2.799623 2.381623 6.073995 3.308868 4.055259 33 H 3.260591 3.879935 7.413525 2.557238 2.075300 34 H 3.274412 2.286754 6.393147 3.354398 2.058640 35 H 4.394228 4.989211 6.953529 2.516415 5.171827 36 H 4.824114 3.972143 5.470338 3.102528 5.121577 37 H 3.893256 4.674583 7.092395 3.844133 5.910813 38 H 5.154295 4.562741 6.351209 0.976446 2.469631 39 H 6.420027 4.494167 4.502894 2.327446 3.853971 40 H 6.955489 2.578363 2.609984 5.840426 5.031966 41 H 8.335921 5.200134 2.599296 4.761566 5.390488 42 H 5.764205 3.041655 5.746421 4.830855 2.129372 43 H 2.451574 6.802576 11.089159 6.083425 6.594733 44 H 7.967111 6.092788 6.628305 4.585798 3.127419 45 H 4.443003 8.699257 12.642759 6.964582 7.987421 46 H 4.885010 7.359806 10.033391 3.818027 5.915163 47 H 6.789381 10.842276 14.475492 8.408985 9.652571 48 H 7.107213 9.822879 12.280792 6.081736 8.045106 6 7 8 9 10 6 N 0.000000 7 N 5.102250 0.000000 8 N 6.962412 2.256502 0.000000 9 N 7.600458 10.645733 12.752805 0.000000 10 C 3.180960 2.946543 4.380333 10.280602 0.000000 11 C 2.481331 4.441188 5.821678 10.017986 1.556832 12 C 3.540597 2.417661 3.596303 10.323287 1.549594 13 C 4.625191 3.312597 4.120134 11.713266 1.531712 14 C 3.005892 5.362753 6.863183 10.067506 2.545410 15 C 1.296058 4.891708 6.454526 8.858748 2.527378 16 C 5.493766 4.140315 4.272346 12.835257 2.571047 17 C 5.436958 3.610970 4.434620 12.073205 2.543502 18 C 1.375158 5.966427 7.766620 6.859905 4.372918 19 C 6.825801 5.033741 4.722795 14.126719 3.861158 20 C 6.779370 4.596359 4.870409 13.425550 3.838605 21 C 6.037748 2.199207 1.322319 12.288500 3.504497 22 C 2.313810 6.415871 7.923590 7.771488 4.749071 23 C 7.357190 5.201337 4.986109 14.372410 4.327629 24 C 2.446966 6.678419 8.638376 5.392420 5.468737 25 C 6.415069 1.323830 1.353053 11.766591 4.038156 26 C 3.732531 7.885358 9.764864 4.832320 6.769552 27 C 2.823298 6.441330 8.571855 4.834790 5.502002 28 C 4.867137 8.735535 10.697490 3.509377 7.859324 29 C 4.207353 7.452552 9.616696 3.511854 6.793301 30 C 5.060503 8.545296 10.632868 2.592412 7.873156 31 C 6.455622 9.673770 11.778261 1.163095 9.187887 32 H 3.327577 4.928612 5.928366 10.927303 2.141985 33 H 2.959984 2.712984 4.211600 9.343096 2.162661 34 H 3.980189 3.297977 3.919007 10.976824 2.202735 35 H 2.758115 5.284294 7.046031 9.258784 2.814122 36 H 4.037984 5.455405 6.747180 11.013834 2.760630 37 H 3.259190 6.373848 7.828247 10.150130 3.496690 38 H 3.739739 1.953634 4.042727 9.569634 1.929140 39 H 5.192913 3.525426 4.780528 11.346986 2.703412 40 H 7.570207 5.852691 5.241098 14.983371 4.725388 41 H 7.517176 5.193806 5.485492 13.818743 4.710445 42 H 6.369788 3.226828 2.152147 12.899199 3.902480 43 H 3.357138 7.250609 8.661651 7.742301 5.762663 44 H 7.132255 2.102471 2.148144 11.956889 4.873165 45 H 4.091623 8.320713 10.051239 5.636787 7.076575 46 H 2.444203 5.663605 7.849836 5.658016 4.701777 47 H 5.835123 9.702624 11.605969 3.487270 8.848401 48 H 4.841721 7.568968 9.783968 3.491764 7.113580 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069004 0.000000 15 C 1.502228 2.880422 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853254 4.482003 17 C 3.549967 3.642855 1.395767 3.601158 4.884310 18 C 3.663611 4.371768 5.852718 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874840 5.822767 20 C 4.729933 4.799968 2.439699 4.669312 6.144041 21 C 4.799372 2.524884 3.396945 5.990152 5.387965 22 C 3.912727 4.484226 6.145716 4.781236 2.437344 23 C 5.070392 5.069189 2.796047 5.194126 6.515619 24 C 4.920591 5.483943 6.970593 5.317216 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132842 26 C 6.151600 6.644092 8.278204 6.580345 4.721846 27 C 5.190711 5.701153 6.951217 5.363719 4.109382 28 C 7.339793 7.762507 9.368958 7.652160 5.968763 29 C 6.551825 6.969487 8.214744 6.629819 5.495022 30 C 7.515408 7.907689 9.344764 7.677373 6.295498 31 C 8.888672 9.227597 10.637524 8.981039 7.706235 32 H 1.095328 2.815803 2.628406 2.157864 2.114900 33 H 2.845614 1.092650 3.454757 4.176905 2.610201 34 H 2.741755 1.088957 2.866751 4.219558 3.051483 35 H 2.160799 4.173320 3.534674 1.090872 2.732495 36 H 2.169515 4.237374 2.696945 1.093255 3.441234 37 H 2.165815 4.704252 4.013086 1.093147 2.734700 38 H 3.223484 2.413268 2.709760 3.774832 3.728332 39 H 3.727191 3.887349 2.128965 3.585340 4.897899 40 H 5.167374 5.049529 3.426718 5.667198 6.473933 41 H 5.610795 5.714738 3.426387 5.366726 6.999420 42 H 4.960715 2.863730 3.701966 6.235202 5.548603 43 H 4.950111 5.345781 7.143916 5.831280 3.498589 44 H 6.420019 4.446006 4.796292 7.181278 6.979342 45 H 6.339332 6.843920 8.563876 6.879208 4.850099 46 H 4.531410 5.076803 6.085981 4.612410 3.697333 47 H 8.283443 8.680557 10.363705 8.624428 6.868944 48 H 7.015919 7.390523 8.451717 6.966322 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747344 0.000000 19 C 1.385567 2.785570 7.971566 0.000000 20 C 2.760828 1.391666 8.091355 2.427624 0.000000 21 C 3.417148 4.103819 6.807890 4.130217 4.723708 22 C 6.633714 7.237393 1.373183 7.994898 8.514921 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865158 7.703644 1.467805 9.218403 9.079860 25 C 4.582539 4.099701 7.261287 5.181075 4.747029 26 C 9.092609 9.071440 2.508776 10.460334 10.444090 27 C 8.030589 7.448689 2.476563 9.331248 8.825803 28 C 10.275567 10.049379 3.777756 11.633851 11.432991 29 C 9.344926 8.606022 3.756578 10.625774 9.969506 30 C 10.392746 9.845530 4.267535 11.713216 11.222277 31 C 11.731307 11.053829 5.696823 13.035219 12.418189 32 H 2.754046 3.835822 4.316415 3.981576 4.806941 33 H 4.122584 4.470536 3.576216 5.447886 5.721539 34 H 2.914150 4.171973 4.665158 4.198054 5.169111 35 H 4.575884 3.812385 4.067586 5.600029 4.977792 36 H 3.399730 2.967744 5.339085 4.184386 3.826425 37 H 4.577053 4.602293 4.331058 5.543170 5.560886 38 H 3.984039 2.882578 4.847210 5.034262 4.194021 39 H 3.353123 1.084445 6.519975 3.869930 2.151206 40 H 2.154534 3.869318 8.638076 1.083792 3.413615 41 H 3.845286 2.167312 8.855231 3.403045 1.084565 42 H 3.320367 4.597810 7.070785 3.958588 5.097462 43 H 7.550588 8.273165 2.218366 8.902947 9.538849 44 H 5.463948 4.625816 7.983090 5.940668 5.159619 45 H 9.235526 9.481423 2.741139 10.607375 10.829534 46 H 7.247082 6.471923 2.660819 8.502536 7.838273 47 H 11.219622 11.088381 4.657047 12.587212 12.470979 48 H 9.670085 8.673514 4.626602 10.893236 10.000718 21 22 23 24 25 21 C 0.000000 22 C 6.829429 0.000000 23 C 4.713164 8.822863 0.000000 24 C 7.815463 2.537918 9.737219 0.000000 25 C 2.086972 7.640467 5.231007 7.968329 0.000000 26 C 8.917562 3.035368 11.051383 1.402877 9.143511 27 C 7.919623 3.766432 9.657658 1.403077 7.714468 28 C 9.954424 4.416508 12.138670 2.424502 9.966881 29 C 9.068074 4.950278 10.879323 2.424609 8.669199 30 C 10.025652 5.215752 12.064660 2.800011 9.754424 31 C 11.255651 6.621426 13.323849 4.229327 10.833251 32 H 4.794827 4.236005 4.840828 5.688540 5.922405 33 H 3.252650 3.763321 6.105228 4.577672 3.887588 34 H 2.649063 4.456843 5.153440 5.924509 4.131686 35 H 6.297635 4.863583 5.741082 4.854747 6.446500 36 H 5.964918 5.804039 4.338231 6.371785 6.410814 37 H 6.875217 4.702630 5.954682 5.379264 7.495093 38 H 3.676756 5.577999 5.087417 5.513405 3.139377 39 H 4.575444 7.201773 3.376996 7.304219 4.136881 40 H 4.611767 8.511838 2.163332 9.949848 5.906651 41 H 5.541817 9.383763 2.145451 9.744810 5.234352 42 H 1.080808 6.889370 4.799791 8.197960 3.146937 43 H 7.558624 1.081069 9.793958 2.946645 8.433472 44 H 3.131877 8.475287 5.779016 8.553492 1.081059 45 H 9.109987 2.745812 11.316196 2.163445 9.561175 46 H 7.254022 4.022261 8.733372 2.146481 6.938801 47 H 10.843008 5.084530 13.140599 3.409980 10.914746 48 H 9.361474 5.891432 11.013595 3.410165 8.730184 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812778 6.127530 8.077195 7.505800 8.383892 33 H 5.690332 4.832180 6.773182 6.067600 6.938394 34 H 6.973456 6.357880 8.186590 7.667406 8.495849 35 H 6.174790 4.652554 7.111885 5.832421 6.968714 36 H 7.656759 6.333053 8.709096 7.565837 8.673108 37 H 6.516021 5.584941 7.613680 6.829650 7.754284 38 H 6.856334 5.120970 7.694567 6.191344 7.408909 39 H 8.699059 6.870081 9.567971 7.933636 9.231418 40 H 11.135138 10.169967 12.358018 11.492371 12.525597 41 H 11.131711 9.360052 12.045602 10.422528 11.726637 42 H 9.235082 8.464889 10.355040 9.672245 10.556920 43 H 2.934253 4.309059 4.265956 5.311094 5.296438 44 H 9.730980 8.148891 10.445559 8.983891 10.106341 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250141 3.316146 0.000000 34 H 9.856617 2.587001 1.779317 0.000000 35 H 8.208816 3.061827 4.260697 4.715315 0.000000 36 H 9.947951 2.505960 4.735147 4.531408 1.776324 37 H 9.061608 2.488038 4.899695 4.856965 1.774671 38 H 8.570443 4.032745 2.550153 3.470677 3.470065 39 H 10.370781 4.283730 4.506146 4.628509 3.475036 40 H 13.874473 4.519464 6.127198 4.670324 6.485314 41 H 12.857262 5.782256 6.574380 6.174250 5.530602 42 H 11.835424 4.719745 3.649635 2.548350 6.702734 43 H 6.631404 5.175815 4.582203 5.222791 5.926083 44 H 11.089792 6.855888 4.776306 5.183149 7.044044 45 H 4.584501 6.847596 5.920744 7.007389 6.632504 46 H 4.601719 5.549504 4.321261 5.839583 3.811156 47 H 2.670963 8.961075 7.676659 9.038034 8.127291 48 H 2.672963 8.032909 6.545563 8.189635 6.060290 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812267 0.000000 39 H 3.088296 4.639652 2.414607 0.000000 40 H 5.007023 6.211944 6.009321 4.953640 0.000000 41 H 4.482185 6.253611 4.750749 2.505188 4.301126 42 H 6.199945 7.012998 4.499765 5.237897 4.202585 43 H 6.851016 5.680487 6.555423 8.257251 9.353654 44 H 7.085196 8.241495 3.659495 4.497565 6.696777 45 H 7.965997 6.713485 7.401208 9.220217 11.194678 46 H 5.503702 4.984961 4.189105 5.838885 9.392125 47 H 9.694865 8.521731 8.734336 10.631880 13.275115 48 H 7.813024 7.251716 6.267100 7.895842 11.816500 41 42 43 44 45 41 H 0.000000 42 H 6.004484 0.000000 43 H 10.426350 7.552410 0.000000 44 H 5.442953 4.163520 9.270918 0.000000 45 H 11.588508 9.306015 2.292174 10.230939 0.000000 46 H 8.328686 7.862749 4.770690 7.345228 4.296477 47 H 13.103764 11.198943 4.726712 11.402292 2.462743 48 H 10.348065 10.056278 6.330299 8.923032 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4990931758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4447447852 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2265. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3037 1638. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 809 242. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000164 -0.000000222 -0.000000315 2 9 0.000000259 -0.000000243 0.000000471 3 9 -0.000000202 0.000000909 0.000000816 4 8 -0.000000099 0.000000364 0.000000164 5 7 0.000000382 0.000000097 0.000000780 6 7 0.000000034 0.000000185 -0.000000498 7 7 -0.000000162 -0.000000100 0.000000797 8 7 -0.000000059 -0.000000139 0.000001185 9 7 -0.000000120 -0.000000186 -0.000000981 10 6 0.000000024 0.000000137 0.000000142 11 6 -0.000000096 -0.000000107 -0.000000447 12 6 0.000000134 -0.000000084 0.000000410 13 6 -0.000000001 0.000000350 0.000000293 14 6 -0.000000323 0.000000272 -0.000000583 15 6 0.000000172 -0.000000717 -0.000000496 16 6 -0.000000115 0.000000166 0.000000279 17 6 -0.000000378 0.000000718 0.000000334 18 6 -0.000000121 -0.000000328 -0.000000539 19 6 -0.000000139 0.000000345 0.000000454 20 6 -0.000000353 0.000000886 0.000000706 21 6 0.000000593 -0.000000153 0.000001301 22 6 0.000000414 -0.000001309 -0.000000783 23 6 -0.000000141 0.000000736 0.000000559 24 6 0.000000123 -0.000000416 -0.000000627 25 6 0.000000780 0.000000648 0.000001660 26 6 0.000000178 -0.000000682 -0.000000903 27 6 -0.000000102 -0.000000125 -0.000000653 28 6 0.000000045 -0.000000615 -0.000001129 29 6 0.000000061 -0.000000029 -0.000000562 30 6 0.000000100 -0.000000263 -0.000000896 31 6 -0.000000511 -0.000000394 -0.000000724 32 1 -0.000000043 -0.000000177 -0.000000218 33 1 0.000000317 -0.000000321 0.000000338 34 1 0.000000319 -0.000000474 0.000000423 35 1 -0.000000391 0.000000436 -0.000000514 36 1 -0.000000389 0.000000484 -0.000000428 37 1 -0.000000343 0.000000190 -0.000000833 38 1 -0.000000063 0.000000404 0.000000511 39 1 -0.000000351 0.000000834 0.000000447 40 1 0.000000072 0.000000190 0.000000577 41 1 -0.000000440 0.000001197 0.000000717 42 1 0.000000455 -0.000000301 0.000001116 43 1 0.000000356 -0.000001171 -0.000000811 44 1 0.000000133 0.000000530 0.000001549 45 1 0.000000241 -0.000000987 -0.000001029 46 1 -0.000000202 0.000000133 -0.000000426 47 1 0.000000112 -0.000000892 -0.000001122 48 1 -0.000000323 0.000000223 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001660 RMS 0.000000558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000074 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -3.68D-11 DEPred=-1.67D-11 R= 2.20D+00 Trust test= 2.20D+00 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.27974025D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 -0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 -0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86159 -0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95711 A7 1.78977 0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 -0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 -0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04550 0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 -0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00002 -0.00002 0.00525 D2 -3.12071 -0.00000 0.00000 -0.00001 -0.00001 -3.12072 D3 -0.00481 0.00000 0.00000 0.00002 0.00002 -0.00479 D4 3.12486 0.00000 0.00000 0.00001 0.00001 3.12487 D5 -2.84285 0.00000 0.00000 0.00001 0.00001 -2.84284 D6 -0.75878 0.00000 0.00000 0.00001 0.00001 -0.75877 D7 1.35409 -0.00000 0.00000 0.00001 0.00001 1.35409 D8 3.00362 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00001 0.00001 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93618 -0.00000 0.00000 -0.00001 -0.00001 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00001 -0.00001 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00001 -0.00001 -0.20051 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00001 0.00001 -2.99059 D19 0.15702 -0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00001 0.00001 -0.00411 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 -0.00000 -0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00001 -0.00001 -0.00322 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00001 -0.00001 0.01893 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00001 0.00001 -0.00967 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 0.00000 0.00000 -0.91611 D31 1.23792 0.00000 0.00000 0.00001 0.00001 1.23793 D32 -2.99483 -0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00001 0.00001 -2.98586 D34 -0.83183 0.00000 0.00000 0.00001 0.00001 -0.83182 D35 1.21861 -0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18899 0.00000 0.00000 0.00001 0.00001 1.18900 D37 -2.94015 0.00000 0.00000 0.00001 0.00001 -2.94014 D38 -0.88971 0.00000 0.00000 0.00001 0.00001 -0.88971 D39 1.24371 0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08919 0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88657 -0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00002 0.00002 -1.23760 D65 -2.23446 -0.00000 0.00000 0.00000 0.00000 -2.23445 D66 0.92454 0.00000 0.00000 0.00002 0.00002 0.92456 D67 -0.14732 -0.00000 0.00000 0.00001 0.00001 -0.14731 D68 3.01168 0.00000 0.00000 0.00002 0.00002 3.01170 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12959 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00369 -0.00000 0.00000 -0.00001 -0.00001 0.00367 D86 -3.12476 -0.00000 0.00000 -0.00000 -0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00001 -0.00001 3.12871 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95820 0.00000 0.00000 -0.00001 -0.00001 -2.95821 D90 0.18625 0.00000 0.00000 -0.00001 -0.00001 0.18624 D91 0.20056 -0.00000 0.00000 -0.00001 -0.00001 0.20054 D92 -2.93818 -0.00000 0.00000 -0.00001 -0.00001 -2.93819 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02616 0.00000 0.00000 -0.00000 -0.00000 0.02616 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 0.00000 0.00000 -0.00000 -0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 -0.00000 0.00000 0.00000 0.00000 -0.00754 D108 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.061846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748104 -1.666353 2.622482 2 9 0 -3.555393 -0.966400 1.769301 3 9 0 -6.962345 -0.892093 -1.447314 4 8 0 -0.771058 0.250089 -1.225946 5 7 0 -2.107273 1.983593 0.748214 6 7 0 1.548473 -1.080832 0.259655 7 7 0 -1.831384 2.689214 -0.369681 8 7 0 -3.692618 3.487777 0.625260 9 7 0 8.589007 0.983260 -1.724620 10 6 0 -1.492577 -0.226762 -0.115888 11 6 0 -0.878229 -1.597566 0.293010 12 6 0 -1.353522 0.788747 1.046284 13 6 0 -2.971505 -0.419546 -0.464816 14 6 0 -0.803512 -2.546915 -0.904046 15 6 0 0.481438 -1.427279 0.908638 16 6 0 -3.932298 -0.775416 0.481632 17 6 0 -3.422682 -0.232985 -1.772408 18 6 0 2.645156 -0.978017 1.082926 19 6 0 -5.275448 -0.939920 0.183838 20 6 0 -4.760328 -0.388430 -2.123513 21 6 0 -3.225091 2.461883 1.316264 22 6 0 2.398283 -1.257600 2.404485 23 6 0 -5.667550 -0.739271 -1.133392 24 6 0 3.930249 -0.573914 0.500100 25 6 0 -2.810292 3.580030 -0.396378 26 6 0 5.129162 -0.655868 1.223948 27 6 0 3.962942 -0.088718 -0.816008 28 6 0 6.328584 -0.255223 0.657056 29 6 0 5.157627 0.313150 -1.393413 30 6 0 6.348398 0.233676 -0.657664 31 6 0 7.583525 0.646760 -1.246536 32 1 0 -1.543341 -2.020642 1.053521 33 1 0 -0.298593 1.051312 1.156130 34 1 0 -1.723728 0.385130 1.987490 35 1 0 -0.125572 -2.143537 -1.657496 36 1 0 -1.792207 -2.676850 -1.352159 37 1 0 -0.433351 -3.525602 -0.587623 38 1 0 -0.968627 1.203490 -1.299712 39 1 0 -2.689902 0.035158 -2.525503 40 1 0 -5.988763 -1.212148 0.953045 41 1 0 -5.102134 -0.241726 -3.142301 42 1 0 -3.647392 2.040628 2.217570 43 1 0 3.080204 -1.234563 3.243033 44 1 0 -2.879168 4.322340 -1.179270 45 1 0 5.130930 -1.048424 2.236102 46 1 0 3.033754 -0.031015 -1.373115 47 1 0 7.253809 -0.322643 1.220362 48 1 0 5.177834 0.690840 -2.410769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442741 0.000000 3 F 8.752928 4.686091 0.000000 4 O 4.559715 4.266599 6.299652 0.000000 5 N 4.998817 3.441240 6.054885 2.947509 0.000000 6 N 2.562494 5.323680 8.682360 3.059181 4.795192 7 N 5.880286 4.572852 6.349317 2.794067 1.350446 8 N 7.090414 4.600800 5.845506 4.737625 2.188837 9 N 9.348663 12.786521 15.666473 9.401970 11.023882 10 C 3.819915 2.890711 5.668661 1.407197 2.451569 11 C 2.841854 3.121700 6.367330 2.394272 3.813457 12 C 3.595658 2.907152 6.364130 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952127 4.149417 6.400375 2.815653 4.995524 15 C 1.750866 4.153211 7.826036 2.989776 4.284999 16 C 5.223330 1.355221 3.593832 3.736430 3.318721 17 C 6.226160 3.619284 3.615151 2.750108 3.605142 18 C 2.538276 6.238434 9.935470 4.302285 5.609701 19 C 6.538951 2.339441 2.347033 4.867560 4.347733 20 C 7.382437 4.115813 2.357923 4.138551 4.572965 21 C 5.876633 3.473827 5.731805 4.168589 1.341998 22 C 1.713969 5.994540 10.128736 5.049542 5.792115 23 C 7.491775 3.597001 1.341043 4.996301 4.861070 24 C 3.977936 7.602616 11.069881 5.075481 6.561561 25 C 7.021413 5.090714 6.192244 3.991887 2.086369 26 C 4.708572 8.707201 12.385313 6.452545 7.717452 27 C 4.964608 7.998719 10.972960 4.763780 6.602179 28 C 6.082429 9.971754 13.471554 7.362470 8.728361 29 C 6.284086 9.357175 12.179870 5.931385 7.756011 30 C 6.762600 10.267201 13.381584 7.142120 8.748547 31 C 8.187965 11.652170 14.628421 8.364020 9.983873 32 H 2.799622 2.381622 6.073994 3.308868 4.055260 33 H 3.260593 3.879935 7.413524 2.557238 2.075300 34 H 3.274408 2.286753 6.393144 3.354398 2.058640 35 H 4.394227 4.989214 6.953542 2.516413 5.171825 36 H 4.824113 3.972150 5.470351 3.102523 5.121578 37 H 3.893253 4.674586 7.092404 3.844131 5.910812 38 H 5.154296 4.562743 6.351213 0.976446 2.469630 39 H 6.420030 4.494167 4.502894 2.327446 3.853969 40 H 6.955481 2.578363 2.609984 5.840426 5.031966 41 H 8.335921 5.200134 2.599296 4.761567 5.390486 42 H 5.764204 3.041649 5.746402 4.830851 2.129373 43 H 2.451574 6.802569 11.089158 6.083435 6.594738 44 H 7.967112 6.092793 6.628310 4.585797 3.127419 45 H 4.443004 8.699244 12.642756 6.964580 7.987398 46 H 4.885010 7.359795 10.033392 3.818020 5.915136 47 H 6.789381 10.842260 14.475489 8.408980 9.652538 48 H 7.107213 9.822865 12.280792 6.081725 8.045071 6 7 8 9 10 6 N 0.000000 7 N 5.102229 0.000000 8 N 6.962391 2.256502 0.000000 9 N 7.600457 10.645688 12.752758 0.000000 10 C 3.180952 2.946543 4.380329 10.280589 0.000000 11 C 2.481331 4.441187 5.821674 10.017986 1.556832 12 C 3.540577 2.417661 3.596302 10.323257 1.549594 13 C 4.625187 3.312600 4.120127 11.713257 1.531712 14 C 3.005899 5.362753 6.863178 10.067516 2.545410 15 C 1.296058 4.891704 6.454520 8.858748 2.527377 16 C 5.493760 4.140318 4.272340 12.835246 2.571047 17 C 5.436958 3.610972 4.434608 12.073202 2.543502 18 C 1.375158 5.966411 7.766605 6.859904 4.372914 19 C 6.825797 5.033744 4.722786 14.126710 3.861158 20 C 6.779371 4.596361 4.870394 13.425550 3.838605 21 C 6.037728 2.199207 1.322319 12.288458 3.504493 22 C 2.313810 6.415872 7.923592 7.771488 4.749074 23 C 7.357189 5.201340 4.986096 14.372406 4.327629 24 C 2.446966 6.678393 8.638351 5.392420 5.468730 25 C 6.415048 1.323830 1.353053 11.766540 4.038157 26 C 3.732532 7.885330 9.764836 4.832320 6.769544 27 C 2.823297 6.441298 8.571824 4.834789 5.501992 28 C 4.867137 8.735501 10.697455 3.509377 7.859315 29 C 4.207352 7.452514 9.616658 3.511854 6.793290 30 C 5.060503 8.545258 10.632830 2.592412 7.873146 31 C 6.455621 9.673727 11.778217 1.163095 9.187875 32 H 3.327578 4.928613 5.928363 10.927303 2.141985 33 H 2.959959 2.712982 4.211602 9.343060 2.162661 34 H 3.980170 3.297977 3.919008 10.976794 2.202735 35 H 2.758122 5.284292 7.046026 9.258793 2.814122 36 H 4.037990 5.455405 6.747176 11.013843 2.760630 37 H 3.259203 6.373848 7.828243 10.150149 3.496690 38 H 3.739725 1.953633 4.042723 9.569609 1.929140 39 H 5.192915 3.525428 4.780516 11.346986 2.703412 40 H 7.570202 5.852695 5.241090 14.983360 4.725388 41 H 7.517179 5.193808 5.485476 13.818746 4.710446 42 H 6.369769 3.226828 2.152147 12.899160 3.902475 43 H 3.357138 7.250615 8.661660 7.742301 5.762668 44 H 7.132235 2.102471 2.148144 11.956834 4.873166 45 H 4.091625 8.320688 10.051215 5.636786 7.076569 46 H 2.444201 5.663576 7.849807 5.658016 4.701767 47 H 5.835124 9.702589 11.605934 3.487270 8.848391 48 H 4.841719 7.568928 9.783928 3.491763 7.113568 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902940 3.069009 0.000000 15 C 1.502228 2.880417 3.850288 2.488072 0.000000 16 C 3.168414 3.068472 1.394822 3.853260 4.482000 17 C 3.549969 3.642854 1.395767 3.601164 4.884312 18 C 3.663611 4.371753 5.852715 4.278178 2.216729 19 C 4.447466 4.371911 2.449428 4.874848 5.822765 20 C 4.729935 4.799967 2.439699 4.669320 6.144042 21 C 4.799368 2.524884 3.396938 5.990149 5.387959 22 C 3.912727 4.484227 6.145717 4.781234 2.437343 23 C 5.070393 5.069187 2.796047 5.194135 6.515619 24 C 4.920591 5.483923 6.970588 5.317223 3.576232 25 C 5.569167 3.463338 4.003409 6.467174 6.132838 26 C 6.151600 6.644071 8.278199 6.580352 4.721847 27 C 5.190711 5.701129 6.951211 5.363727 4.109381 28 C 7.339794 7.762483 9.368952 7.652169 5.968763 29 C 6.551825 6.969460 8.214737 6.629828 5.495022 30 C 7.515408 7.907662 9.344757 7.677382 6.295497 31 C 8.888671 9.227568 10.637516 8.981049 7.706234 32 H 1.095329 2.815804 2.628404 2.157864 2.114900 33 H 2.845612 1.092650 3.454757 4.176901 2.610194 34 H 2.741753 1.088957 2.866750 4.219558 3.051476 35 H 2.160799 4.173318 3.534680 1.090872 2.732495 36 H 2.169515 4.237375 2.696951 1.093255 3.441234 37 H 2.165815 4.704251 4.013089 1.093147 2.734701 38 H 3.223484 2.413266 2.709763 3.774831 3.728330 39 H 3.727193 3.887348 2.128964 3.585344 4.897902 40 H 5.167374 5.049528 3.426718 5.667206 6.473930 41 H 5.610797 5.714736 3.426387 5.366734 6.999423 42 H 4.960710 2.863731 3.701955 6.235198 5.548597 43 H 4.950111 5.345785 7.143918 5.831276 3.498589 44 H 6.420019 4.446005 4.796296 7.181278 6.979338 45 H 6.339333 6.843901 8.563871 6.879215 4.850099 46 H 4.531409 5.076780 6.085975 4.612417 3.697332 47 H 8.283444 8.680532 10.363699 8.624437 6.868944 48 H 7.015918 7.390495 8.451710 6.966330 6.128704 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607987 6.747345 0.000000 19 C 1.385567 2.785570 7.971561 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417142 4.103809 6.807874 4.130208 4.723696 22 C 6.633710 7.237396 1.373183 7.994895 8.514924 23 C 2.370803 2.388325 8.606401 1.388920 1.387977 24 C 7.865150 7.703644 1.467805 9.218398 9.079862 25 C 4.582543 4.099702 7.261270 5.181080 4.747031 26 C 9.092600 9.071440 2.508776 10.460327 10.444091 27 C 8.030581 7.448689 2.476563 9.331243 8.825805 28 C 10.275557 10.049378 3.777756 11.633844 11.432991 29 C 9.344918 8.606021 3.756578 10.625769 9.969508 30 C 10.392736 9.845529 4.267535 11.713209 11.222278 31 C 11.731296 11.053827 5.696822 13.035211 12.418189 32 H 2.754044 3.835820 4.316415 3.981574 4.806939 33 H 4.122583 4.470536 3.576198 5.447885 5.721538 34 H 2.914148 4.171972 4.665142 4.198051 5.169108 35 H 4.575891 3.812395 4.067589 5.600038 4.977804 36 H 3.399740 2.967750 5.339088 4.184398 3.826434 37 H 4.577058 4.602298 4.331065 5.543177 5.560893 38 H 3.984042 2.882584 4.847201 5.034266 4.194026 39 H 3.353123 1.084445 6.519979 3.869930 2.151206 40 H 2.154534 3.869318 8.638070 1.083792 3.413615 41 H 3.845286 2.167312 8.855234 3.403045 1.084565 42 H 3.320355 4.597796 7.070770 3.958572 5.097445 43 H 7.550585 8.273170 2.218366 8.902944 9.538852 44 H 5.463954 4.625819 7.983074 5.940674 5.159623 45 H 9.235518 9.481423 2.741139 10.607368 10.829534 46 H 7.247075 6.471924 2.660820 8.502532 7.838275 47 H 11.219612 11.088380 4.657047 12.587204 12.470979 48 H 9.670076 8.673513 4.626602 10.893230 10.000720 21 22 23 24 25 21 C 0.000000 22 C 6.829429 0.000000 23 C 4.713153 8.822862 0.000000 24 C 7.815438 2.537918 9.737217 0.000000 25 C 2.086972 7.640468 5.231010 7.968301 0.000000 26 C 8.917535 3.035367 11.051380 1.402877 9.143480 27 C 7.919594 3.766433 9.657656 1.403077 7.714435 28 C 9.954392 4.416508 12.138667 2.424502 9.966842 29 C 9.068040 4.950279 10.879322 2.424609 8.669159 30 C 10.025616 5.215752 12.064657 2.800011 9.754382 31 C 11.255612 6.621426 13.323846 4.229327 10.833203 32 H 4.794826 4.236004 4.840826 5.688540 5.922406 33 H 3.252652 3.763323 6.105227 4.577645 3.887587 34 H 2.649064 4.456839 5.153437 5.924487 4.131687 35 H 6.297631 4.863581 5.741094 4.854753 6.446500 36 H 5.964916 5.804037 4.338243 6.371791 6.410816 37 H 6.875214 4.702626 5.954690 5.379276 7.495093 38 H 3.676753 5.578003 5.087421 5.513391 3.139376 39 H 4.575435 7.201780 3.376996 7.304222 4.136881 40 H 4.611759 8.511832 2.163332 9.949840 5.906656 41 H 5.541804 9.383767 2.145451 9.744814 5.234353 42 H 1.080808 6.889371 4.799773 8.197938 3.146937 43 H 7.558630 1.081069 9.793957 2.946645 8.433479 44 H 3.131877 8.475288 5.779021 8.553464 1.081059 45 H 9.109964 2.745809 11.316193 2.163445 9.561148 46 H 7.253994 4.022263 8.733372 2.146481 6.938770 47 H 10.842975 5.084528 13.140595 3.409980 10.914707 48 H 9.361437 5.891434 11.013594 3.410165 8.730140 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718067 3.719530 2.451961 2.453131 1.429317 32 H 6.812779 6.127530 8.077196 7.505800 8.383892 33 H 5.690306 4.832150 6.773152 6.067568 6.938362 34 H 6.973434 6.357857 8.186564 7.667381 8.495822 35 H 6.174796 4.652562 7.111893 5.832430 6.968723 36 H 7.656765 6.333058 8.709103 7.565844 8.673116 37 H 6.516035 5.584955 7.613697 6.829666 7.754302 38 H 6.856319 5.120951 7.694548 6.191322 7.408888 39 H 8.699061 6.870084 9.567973 7.933638 9.231420 40 H 11.135129 10.169960 12.358008 11.492363 12.525587 41 H 11.131715 9.360057 12.045606 10.422533 11.726642 42 H 9.235057 8.464862 10.355010 9.672214 10.556887 43 H 2.934251 4.309061 4.265954 5.311096 5.296438 44 H 9.730949 8.148856 10.445519 8.983848 10.106296 45 H 1.085615 3.405966 2.134697 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410283 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250106 3.316147 0.000000 34 H 9.856588 2.587002 1.779317 0.000000 35 H 8.208826 3.061827 4.260691 4.715313 0.000000 36 H 9.947959 2.505961 4.735145 4.531409 1.776324 37 H 9.061626 2.488038 4.899691 4.856964 1.774671 38 H 8.570419 4.032744 2.550150 3.470675 3.470064 39 H 10.370782 4.283729 4.506147 4.628508 3.475045 40 H 13.874462 4.519462 6.127196 4.670321 6.485323 41 H 12.857266 5.782255 6.574380 6.174248 5.530615 42 H 11.835388 4.719741 3.649638 2.548352 6.702730 43 H 6.631404 5.175814 4.582211 5.222791 5.926079 44 H 11.089741 6.855889 4.776305 5.183150 7.044044 45 H 4.584500 6.847598 5.920722 7.007369 6.632510 46 H 4.601719 5.549503 4.321232 5.839561 3.811163 47 H 2.670963 8.961076 7.676630 9.038008 8.127299 48 H 2.672963 8.032909 6.545529 8.189609 6.060299 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967124 4.812265 0.000000 39 H 3.088298 4.639656 2.414612 0.000000 40 H 5.007035 6.211951 6.009325 4.953640 0.000000 41 H 4.482193 6.253619 4.750754 2.505188 4.301126 42 H 6.199942 7.012994 4.499761 5.237885 4.202570 43 H 6.851012 5.680480 6.555430 8.257259 9.353647 44 H 7.085199 8.241496 3.659494 4.497566 6.696783 45 H 7.966004 6.713498 7.401195 9.220220 11.194669 46 H 5.503707 4.984973 4.189086 5.838888 9.392120 47 H 9.694873 8.521748 8.734318 10.631882 13.275104 48 H 7.813031 7.251733 6.267076 7.895844 11.816492 41 42 43 44 45 41 H 0.000000 42 H 6.004467 0.000000 43 H 10.426355 7.552417 0.000000 44 H 5.442956 4.163520 9.270925 0.000000 45 H 11.588511 9.305994 2.292168 10.230911 0.000000 46 H 8.328691 7.862724 4.770693 7.345197 4.296478 47 H 13.103767 11.198913 4.726709 11.402250 2.462743 48 H 10.348070 10.056245 6.330301 8.922985 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631490 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.5002013102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4458528799 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2824 2629. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2400 762. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000446 -0.000001665 -0.000000864 2 9 0.000000130 -0.000000174 0.000000047 3 9 -0.000000332 0.000000879 0.000000749 4 8 -0.000000241 0.000000383 0.000000233 5 7 0.000000155 -0.000000263 0.000000815 6 7 -0.000000079 -0.000000690 -0.000000488 7 7 0.000000643 0.000000725 0.000001396 8 7 0.000000964 0.000000573 0.000001920 9 7 -0.000000156 -0.000000208 -0.000000957 10 6 -0.000000043 0.000000093 0.000000195 11 6 -0.000000051 0.000000047 -0.000000072 12 6 0.000000286 -0.000000235 0.000000470 13 6 -0.000000159 0.000000319 0.000000379 14 6 -0.000000278 0.000000306 -0.000000473 15 6 -0.000000265 0.000000454 -0.000000271 16 6 0.000000145 0.000000150 0.000000427 17 6 -0.000000112 0.000000717 0.000000619 18 6 0.000000379 -0.000000785 -0.000000748 19 6 0.000000150 0.000000333 0.000000673 20 6 -0.000000294 0.000000925 0.000000480 21 6 0.000000117 -0.000000143 0.000000884 22 6 0.000000050 -0.000000070 -0.000000520 23 6 -0.000000337 0.000000689 0.000000674 24 6 -0.000000058 -0.000000522 -0.000000808 25 6 -0.000000608 -0.000000309 0.000000836 26 6 0.000000069 -0.000000697 -0.000000853 27 6 -0.000000123 -0.000000153 -0.000000515 28 6 0.000000166 -0.000000744 -0.000000786 29 6 -0.000000440 -0.000000012 -0.000000721 30 6 -0.000000203 -0.000000365 -0.000000787 31 6 0.000000265 -0.000000141 -0.000001096 32 1 0.000000098 -0.000000168 -0.000000407 33 1 0.000000166 -0.000000268 0.000000335 34 1 0.000000340 -0.000000318 0.000000268 35 1 -0.000000389 0.000000425 -0.000000557 36 1 -0.000000383 0.000000483 -0.000000438 37 1 -0.000000344 0.000000150 -0.000000869 38 1 -0.000000112 0.000000392 0.000000415 39 1 -0.000000339 0.000000880 0.000000368 40 1 0.000000035 0.000000187 0.000000525 41 1 -0.000000485 0.000001202 0.000000636 42 1 0.000000525 -0.000000340 0.000001016 43 1 0.000000415 -0.000001026 -0.000000669 44 1 0.000000218 0.000000500 0.000001599 45 1 0.000000272 -0.000000991 -0.000000958 46 1 -0.000000176 0.000000121 -0.000000416 47 1 0.000000220 -0.000000883 -0.000001111 48 1 -0.000000246 0.000000238 -0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 RMS 0.000000580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000521 RMS 0.000000109 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= 2.23D-11 DEPred=-2.06D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-3.10847295D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960879D-03 Quartic linear search produced a step of -0.74071. Iteration 1 RMS(Cart)= 0.00002414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 -0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 -0.00000 0.00000 -0.00000 2.56100 R4 2.53420 0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 -0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 -0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 -0.00000 0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 0.00000 0.00000 -0.00000 0.00000 2.94199 R17 2.92831 0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 -0.00000 0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 -0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 -0.00000 0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 -0.00000 0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 -0.00000 0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 -0.00000 0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 -0.00000 0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 -0.00000 0.00000 -0.00000 2.63762 R26 2.06145 0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 -0.00000 0.00000 2.06575 R29 2.61834 -0.00000 -0.00000 0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 -0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 -0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 -0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 0.00000 0.00000 -0.00000 0.00000 2.62468 R35 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 -0.00000 0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 -0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 -0.00000 0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 0.00000 -0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 -0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 -0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 -0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 -0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 0.00000 0.00000 -0.00000 0.00000 2.70102 A1 1.56037 0.00000 0.00000 -0.00000 0.00000 1.56037 A2 1.86160 0.00000 -0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 -0.00000 0.00000 0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95711 0.00000 0.00000 -0.00000 -0.00000 1.95711 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 0.00000 -0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 0.00000 -0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 -0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 -0.00000 0.00000 0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 -0.00000 0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 0.00000 1.91769 A15 1.93929 -0.00000 -0.00000 0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 -0.00000 0.00000 -0.00000 1.92501 A19 1.91059 0.00000 -0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 -0.00000 -0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 0.00000 1.95500 A26 1.90753 0.00000 -0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 -0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 -0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 -0.00000 0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 -0.00000 0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 -0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 -0.00000 0.00000 -0.00000 0.00000 2.04550 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 -0.00000 0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 -0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 -0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 -0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 -0.00000 0.00000 2.11215 A50 2.12185 -0.00000 -0.00000 0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 -0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 -0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 -0.00000 0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 -0.00000 0.00000 2.21432 A57 1.92203 -0.00000 -0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 0.00000 -0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 -0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 -0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 -0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 -0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 -0.00000 -0.00000 0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 -0.00000 0.00000 2.15565 A69 2.10797 0.00000 -0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 -0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 -0.00000 -0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 -0.00000 0.00000 0.00000 2.10450 A75 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 -0.00000 0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 0.00000 -0.00000 2.08983 A78 2.09081 0.00000 -0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 0.00000 2.10281 A80 2.08956 -0.00000 -0.00000 0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 -0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 -0.00000 -0.00000 0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D1 0.00525 0.00000 0.00001 -0.00000 0.00001 0.00526 D2 -3.12072 0.00000 0.00000 -0.00000 0.00000 -3.12072 D3 -0.00479 -0.00000 -0.00001 0.00000 -0.00001 -0.00480 D4 3.12487 -0.00000 -0.00000 -0.00000 -0.00001 3.12486 D5 -2.84284 -0.00000 -0.00001 -0.00000 -0.00001 -2.84285 D6 -0.75877 0.00000 -0.00000 -0.00000 -0.00001 -0.75878 D7 1.35409 0.00000 -0.00000 -0.00000 -0.00001 1.35409 D8 3.00362 -0.00000 -0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 -0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00001 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00001 1.05959 D12 3.12965 -0.00000 0.00000 0.00000 0.00001 3.12965 D13 1.93617 0.00000 0.00001 0.00001 0.00002 1.93618 D14 -2.27057 0.00000 0.00001 0.00001 0.00002 -2.27056 D15 -0.20051 0.00000 0.00001 0.00001 0.00002 -0.20049 D16 -0.02250 -0.00000 -0.00000 0.00000 0.00000 -0.02249 D17 3.12512 0.00000 0.00000 -0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 -0.00000 -0.00000 -0.00001 -2.99060 D19 0.15702 0.00000 -0.00000 -0.00001 -0.00001 0.15701 D20 -0.00411 -0.00000 -0.00001 0.00000 -0.00001 -0.00412 D21 3.12128 -0.00000 -0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D23 -3.12614 0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00322 0.00000 0.00001 -0.00000 0.00001 -0.00321 D25 3.13082 -0.00000 -0.00000 0.00000 0.00000 3.13082 D26 0.01893 0.00000 0.00000 -0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 -0.00000 0.00000 -3.12899 D28 -0.00967 -0.00000 -0.00001 0.00000 -0.00001 -0.00968 D29 3.13964 0.00000 0.00000 -0.00000 0.00000 3.13964 D30 -0.91611 0.00000 -0.00000 -0.00000 -0.00001 -0.91612 D31 1.23793 -0.00000 -0.00000 -0.00000 -0.00001 1.23792 D32 -2.99482 0.00000 -0.00000 -0.00000 -0.00001 -2.99483 D33 -2.98586 -0.00000 -0.00000 -0.00000 -0.00001 -2.98587 D34 -0.83182 -0.00000 -0.00000 -0.00000 -0.00001 -0.83183 D35 1.21861 0.00000 -0.00000 -0.00000 -0.00001 1.21861 D36 1.18900 -0.00000 -0.00000 -0.00000 -0.00001 1.18899 D37 -2.94014 -0.00000 -0.00000 -0.00000 -0.00001 -2.94015 D38 -0.88971 -0.00000 -0.00000 -0.00000 -0.00001 -0.88972 D39 1.24371 -0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 -0.00000 -0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08919 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16895 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 -0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 -0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 -0.00000 -0.00000 -0.00000 -0.98085 D56 -3.07542 0.00000 -0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 -0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 -0.00000 -0.00000 -0.00000 3.13722 D59 1.04265 -0.00000 -0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 -0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 -0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 -0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 -0.00000 -0.00001 -0.00001 1.88657 D64 -1.23760 -0.00000 -0.00001 -0.00001 -0.00002 -1.23762 D65 -2.23445 0.00000 -0.00000 -0.00001 -0.00001 -2.23447 D66 0.92456 -0.00000 -0.00001 -0.00001 -0.00002 0.92453 D67 -0.14731 0.00000 -0.00000 -0.00001 -0.00001 -0.14733 D68 3.01170 -0.00000 -0.00001 -0.00001 -0.00002 3.01168 D69 -0.00364 0.00000 0.00000 -0.00000 0.00000 -0.00364 D70 3.12959 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 -0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 -0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 -0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 -0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 -0.00000 0.00000 0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 -0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D85 0.00367 0.00000 0.00001 -0.00000 0.00001 0.00368 D86 -3.12476 0.00000 0.00000 0.00000 0.00000 -3.12475 D87 3.12871 0.00000 0.00001 -0.00000 0.00001 3.12871 D88 0.00028 -0.00000 -0.00000 0.00000 0.00000 0.00028 D89 -2.95821 -0.00000 0.00001 0.00002 0.00003 -2.95818 D90 0.18624 -0.00000 0.00001 0.00002 0.00003 0.18627 D91 0.20054 0.00000 0.00001 0.00002 0.00003 0.20058 D92 -2.93819 0.00000 0.00001 0.00002 0.00003 -2.93816 D93 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 -0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 -0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 -0.00000 -0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 -0.00000 0.00000 0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 -0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00754 0.00000 -0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 -0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12314 0.00000 -0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 0.00000 -0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 0.00000 -3.13817 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 -0.00000 0.00000 -3.14056 D119 3.13297 0.00000 -0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 0.00000 -0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 -0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 0.00000 -0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.420948D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666315 2.622492 2 9 0 -3.555404 -0.966405 1.769294 3 9 0 -6.962333 -0.892123 -1.447345 4 8 0 -0.771056 0.250108 -1.225930 5 7 0 -2.107298 1.983597 0.748224 6 7 0 1.548479 -1.080829 0.259657 7 7 0 -1.831413 2.689220 -0.369670 8 7 0 -3.692645 3.487779 0.625278 9 7 0 8.589023 0.983213 -1.724638 10 6 0 -1.492580 -0.226751 -0.115879 11 6 0 -0.878224 -1.597552 0.293019 12 6 0 -1.353539 0.788757 1.046297 13 6 0 -2.971503 -0.419545 -0.464817 14 6 0 -0.803504 -2.546900 -0.904038 15 6 0 0.481442 -1.427260 0.908645 16 6 0 -3.932300 -0.775422 0.481623 17 6 0 -3.422673 -0.232986 -1.772413 18 6 0 2.645162 -0.978004 1.082927 19 6 0 -5.275447 -0.939936 0.183820 20 6 0 -4.760314 -0.388442 -2.123528 21 6 0 -3.225114 2.461886 1.316280 22 6 0 2.398286 -1.257561 2.404491 23 6 0 -5.667541 -0.739291 -1.133413 24 6 0 3.930257 -0.573914 0.500097 25 6 0 -2.810326 3.580031 -0.396365 26 6 0 5.129174 -0.655894 1.223936 27 6 0 3.962948 -0.088707 -0.816007 28 6 0 6.328598 -0.255261 0.657040 29 6 0 5.157635 0.313150 -1.393416 30 6 0 6.348410 0.233651 -0.657675 31 6 0 7.583539 0.646722 -1.246551 32 1 0 -1.543334 -2.020632 1.053530 33 1 0 -0.298612 1.051329 1.156149 34 1 0 -1.723747 0.385134 1.987499 35 1 0 -0.125569 -2.143519 -1.657489 36 1 0 -1.792199 -2.676843 -1.352149 37 1 0 -0.433336 -3.525585 -0.587616 38 1 0 -0.968638 1.203506 -1.299700 39 1 0 -2.689889 0.035162 -2.525503 40 1 0 -5.988766 -1.212170 0.953020 41 1 0 -5.102115 -0.241740 -3.142318 42 1 0 -3.647411 2.040629 2.217587 43 1 0 3.080206 -1.234509 3.243040 44 1 0 -2.879207 4.322341 -1.179257 45 1 0 5.130942 -1.048464 2.236085 46 1 0 3.033758 -0.030985 -1.373107 47 1 0 7.253825 -0.322702 1.220339 48 1 0 5.177841 0.690849 -2.410768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442751 0.000000 3 F 8.752933 4.686091 0.000000 4 O 4.559703 4.266599 6.299652 0.000000 5 N 4.998808 3.441236 6.054886 2.947509 0.000000 6 N 2.562494 5.323694 8.682360 3.059184 4.795217 7 N 5.880277 4.572845 6.349309 2.794066 1.350446 8 N 7.090405 4.600801 5.845525 4.737633 2.188836 9 N 9.348662 12.786543 15.666475 9.401981 11.023933 10 C 3.819909 2.890711 5.668661 1.407197 2.451569 11 C 2.841854 3.121702 6.367328 2.394272 3.813458 12 C 3.595649 2.907151 6.364131 2.406750 1.443829 13 C 4.992136 2.373026 4.137077 2.422745 2.827262 14 C 3.952132 4.149412 6.400363 2.815657 4.995524 15 C 1.750866 4.153219 7.826036 2.989770 4.285003 16 C 5.223336 1.355221 3.593832 3.736430 3.318719 17 C 6.226157 3.619283 3.615152 2.750108 3.605144 18 C 2.538276 6.238449 9.935472 4.302282 5.609722 19 C 6.538958 2.339440 2.347033 4.867560 4.347732 20 C 7.382438 4.115813 2.357923 4.138551 4.572967 21 C 5.876625 3.473829 5.731823 4.168596 1.341998 22 C 1.713969 5.994553 10.128740 5.049530 5.792116 23 C 7.491779 3.597001 1.341043 4.996302 4.861071 24 C 3.977936 7.602633 11.069883 5.075484 6.561593 25 C 7.021403 5.090708 6.192243 3.991890 2.086369 26 C 4.708571 8.707222 12.385317 6.452550 7.717496 27 C 4.964607 7.998734 10.972959 4.763783 6.602208 28 C 6.082429 9.971776 13.471558 7.362477 8.728410 29 C 6.284085 9.357192 12.179869 5.931392 7.756047 30 C 6.762599 10.267222 13.381585 7.142128 8.748592 31 C 8.187964 11.652191 14.628423 8.364030 9.983922 32 H 2.799623 2.381625 6.073998 3.308869 4.055258 33 H 3.260579 3.879934 7.413525 2.557237 2.075300 34 H 3.274405 2.286753 6.393146 3.354398 2.058640 35 H 4.394232 4.989209 6.953524 2.516415 5.171827 36 H 4.824116 3.972140 5.470335 3.102532 5.121577 37 H 3.893262 4.674584 7.092394 3.844133 5.910812 38 H 5.154288 4.562740 6.351207 0.976446 2.469632 39 H 6.420024 4.494167 4.502894 2.327447 3.853973 40 H 6.955491 2.578363 2.609984 5.840426 5.031964 41 H 8.335919 5.200134 2.599296 4.761567 5.390489 42 H 5.764198 3.041659 5.746431 4.830858 2.129372 43 H 2.451574 6.802582 11.089162 6.083420 6.594733 44 H 7.967102 6.092786 6.628304 4.585799 3.127419 45 H 4.443003 8.699266 12.642760 6.964583 7.987442 46 H 4.885009 7.359806 10.033389 3.818021 5.915153 47 H 6.789380 10.842285 14.475494 8.408988 9.652592 48 H 7.107212 9.822880 12.280790 6.081733 8.045103 6 7 8 9 10 6 N 0.000000 7 N 5.102254 0.000000 8 N 6.962416 2.256502 0.000000 9 N 7.600458 10.645745 12.752817 0.000000 10 C 3.180961 2.946541 4.380335 10.280605 0.000000 11 C 2.481331 4.441187 5.821680 10.017987 1.556832 12 C 3.540602 2.417661 3.596303 10.323296 1.549594 13 C 4.625192 3.312593 4.120138 11.713268 1.531712 14 C 3.005890 5.362752 6.863185 10.067504 2.545410 15 C 1.296058 4.891707 6.454526 8.858748 2.527377 16 C 5.493767 4.140310 4.272348 12.835261 2.571047 17 C 5.436956 3.610967 4.434626 12.073204 2.543502 18 C 1.375158 5.966431 7.766625 6.859904 4.372919 19 C 6.825802 5.033736 4.722798 14.126721 3.861158 20 C 6.779369 4.596355 4.870415 13.425549 3.838605 21 C 6.037753 2.199207 1.322319 12.288510 3.504500 22 C 2.313810 6.415872 7.923591 7.771486 4.749071 23 C 7.357189 5.201333 4.986114 14.372410 4.327629 24 C 2.446966 6.678427 8.638383 5.392419 5.468740 25 C 6.415073 1.323830 1.353053 11.766603 4.038157 26 C 3.732530 7.885375 9.764881 4.832320 6.769556 27 C 2.823300 6.441329 8.571853 4.834789 5.502002 28 C 4.867136 8.735553 10.697508 3.509377 7.859328 29 C 4.207355 7.452554 9.616696 3.511854 6.793302 30 C 5.060503 8.545308 10.632879 2.592412 7.873159 31 C 6.455622 9.673782 11.778272 1.163095 9.187890 32 H 3.327577 4.928610 5.928367 10.927303 2.141985 33 H 2.959990 2.712986 4.211600 9.343106 2.162661 34 H 3.980195 3.297977 3.919006 10.976834 2.202735 35 H 2.758114 5.284292 7.046033 9.258783 2.814121 36 H 4.037983 5.455404 6.747183 11.013834 2.760631 37 H 3.259186 6.373847 7.828249 10.150125 3.496690 38 H 3.739740 1.953633 4.042729 9.569639 1.929140 39 H 5.192910 3.525425 4.780535 11.346984 2.703412 40 H 7.570209 5.852686 5.241099 14.983374 4.725388 41 H 7.517174 5.193803 5.485499 13.818740 4.710446 42 H 6.369793 3.226828 2.152147 12.899208 3.902483 43 H 3.357138 7.250609 8.661651 7.742298 5.762663 44 H 7.132259 2.102471 2.148144 11.956902 4.873166 45 H 4.091620 8.320735 10.051263 5.636786 7.076580 46 H 2.444207 5.663593 7.849824 5.658016 4.701774 47 H 5.835122 9.702647 11.605993 3.487270 8.848406 48 H 4.841723 7.568964 9.783962 3.491764 7.113580 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902942 3.069003 0.000000 15 C 1.502228 2.880423 3.850288 2.488072 0.000000 16 C 3.168414 3.068472 1.394822 3.853253 4.482004 17 C 3.549967 3.642855 1.395767 3.601155 4.884309 18 C 3.663611 4.371773 5.852719 4.278173 2.216729 19 C 4.447466 4.371911 2.449428 4.874838 5.822769 20 C 4.729933 4.799969 2.439699 4.669309 6.144040 21 C 4.799373 2.524884 3.396949 5.990154 5.387966 22 C 3.912727 4.484228 6.145717 4.781236 2.437344 23 C 5.070392 5.069188 2.796047 5.194124 6.515619 24 C 4.920591 5.483951 6.970595 5.317214 3.576232 25 C 5.569168 3.463338 4.003407 6.467175 6.132842 26 C 6.151598 6.644106 8.278207 6.580337 4.721845 27 C 5.190713 5.701154 6.951216 5.363724 4.109383 28 C 7.339792 7.762521 9.368961 7.652154 5.968762 29 C 6.551827 6.969490 8.214744 6.629823 5.495023 30 C 7.515409 7.907698 9.344766 7.677372 6.295498 31 C 8.888672 9.227606 10.637526 8.981038 7.706235 32 H 1.095329 2.815802 2.628407 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176906 2.610200 34 H 2.741755 1.088957 2.866751 4.219557 3.051485 35 H 2.160799 4.173321 3.534671 1.090872 2.732495 36 H 2.169515 4.237374 2.696944 1.093255 3.441234 37 H 2.165815 4.704252 4.013086 1.093147 2.734700 38 H 3.223484 2.413269 2.709758 3.774833 3.728330 39 H 3.727190 3.887350 2.128965 3.585338 4.897897 40 H 5.167374 5.049528 3.426718 5.667196 6.473935 41 H 5.610794 5.714738 3.426387 5.366723 6.999419 42 H 4.960718 2.863730 3.701973 6.235205 5.548604 43 H 4.950111 5.345782 7.143917 5.831280 3.498589 44 H 6.420020 4.446006 4.796293 7.181279 6.979341 45 H 6.339328 6.843937 8.563879 6.879195 4.850096 46 H 4.531414 5.076797 6.085978 4.612422 3.697335 47 H 8.283441 8.680574 10.363710 8.624418 6.868943 48 H 7.015923 7.390522 8.451717 6.966330 6.128707 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607996 6.747343 0.000000 19 C 1.385567 2.785570 7.971568 0.000000 20 C 2.760828 1.391666 8.091354 2.427624 0.000000 21 C 3.417152 4.103826 6.807894 4.130221 4.723715 22 C 6.633717 7.237392 1.373183 7.994902 8.514921 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865161 7.703643 1.467805 9.218406 9.079859 25 C 4.582538 4.099704 7.261290 5.181075 4.747033 26 C 9.092614 9.071441 2.508775 10.460338 10.444090 27 C 8.030589 7.448686 2.476563 9.331249 8.825801 28 C 10.275572 10.049379 3.777756 11.633855 11.432991 29 C 9.344928 8.606020 3.756577 10.625775 9.969504 30 C 10.392749 9.845530 4.267535 11.713218 11.222276 31 C 11.731310 11.053829 5.696822 13.035221 12.418187 32 H 2.754049 3.835824 4.316415 3.981579 4.806943 33 H 4.122583 4.470537 3.576222 5.447885 5.721539 34 H 2.914149 4.171973 4.665165 4.198053 5.169111 35 H 4.575882 3.812380 4.067586 5.600025 4.977786 36 H 3.399728 2.967743 5.339084 4.184383 3.826423 37 H 4.577053 4.602291 4.331054 5.543170 5.560884 38 H 3.984038 2.882578 4.847210 5.034261 4.194020 39 H 3.353123 1.084445 6.519973 3.869930 2.151205 40 H 2.154534 3.869318 8.638080 1.083792 3.413615 41 H 3.845286 2.167312 8.855228 3.403045 1.084565 42 H 3.320374 4.597818 7.070790 3.958596 5.097472 43 H 7.550591 8.273164 2.218365 8.902951 9.538849 44 H 5.463947 4.625818 7.983093 5.940666 5.159621 45 H 9.235532 9.481423 2.741138 10.607380 10.829534 46 H 7.247080 6.471920 2.660819 8.502535 7.838269 47 H 11.219628 11.088383 4.657047 12.587217 12.470979 48 H 9.670085 8.673512 4.626602 10.893236 10.000716 21 22 23 24 25 21 C 0.000000 22 C 6.829430 0.000000 23 C 4.713170 8.822864 0.000000 24 C 7.815470 2.537918 9.737219 0.000000 25 C 2.086972 7.640467 5.231009 7.968336 0.000000 26 C 8.917578 3.035369 11.051384 1.402877 9.143528 27 C 7.919621 3.766430 9.657656 1.403077 7.714466 28 C 9.954441 4.416508 12.138672 2.424502 9.966898 29 C 9.068075 4.950276 10.879323 2.424609 8.669200 30 C 10.025661 5.215750 12.064660 2.800011 9.754435 31 C 11.255661 6.621424 13.323849 4.229327 10.833262 32 H 4.794829 4.236006 4.840830 5.688540 5.922406 33 H 3.252648 3.763322 6.105228 4.577681 3.887588 34 H 2.649063 4.456847 5.153439 5.924518 4.131686 35 H 6.297637 4.863584 5.741077 4.854746 6.446501 36 H 5.964921 5.804039 4.338228 6.371784 6.410817 37 H 6.875220 4.702629 5.954682 5.379259 7.495094 38 H 3.676758 5.577998 5.087416 5.513408 3.139379 39 H 4.575451 7.201771 3.376996 7.304216 4.136886 40 H 4.611770 8.511843 2.163332 9.949851 5.906650 41 H 5.541824 9.383762 2.145451 9.744807 5.234356 42 H 1.080808 6.889372 4.799800 8.197967 3.146937 43 H 7.558624 1.081069 9.793960 2.946644 8.433471 44 H 3.131877 8.475287 5.779016 8.553499 1.081059 45 H 9.110009 2.745813 11.316198 2.163445 9.561197 46 H 7.254011 4.022259 8.733370 2.146481 6.938788 47 H 10.843030 5.084530 13.140601 3.409980 10.914770 48 H 9.361469 5.891430 11.013594 3.410165 8.730178 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719530 2.451961 2.453131 1.429317 32 H 6.812775 6.127532 8.077194 7.505802 8.383892 33 H 5.690349 4.832182 6.773198 6.067604 6.938405 34 H 6.973471 6.357883 8.186604 7.667411 8.495859 35 H 6.174783 4.652560 7.111879 5.832426 6.968713 36 H 7.656752 6.333058 8.709090 7.565841 8.673107 37 H 6.516008 5.584945 7.613668 6.829653 7.754279 38 H 6.856341 5.120968 7.694575 6.191344 7.408914 39 H 8.699057 6.870078 9.567969 7.933633 9.231416 40 H 11.135144 10.169968 12.358023 11.492372 12.525600 41 H 11.131709 9.360048 12.045601 10.422525 11.726635 42 H 9.235097 8.464888 10.355055 9.672246 10.556928 43 H 2.934254 4.309055 4.265955 5.311090 5.296435 44 H 9.730998 8.148888 10.445578 8.983891 10.106352 45 H 1.085615 3.405966 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250151 3.316144 0.000000 34 H 9.856627 2.586998 1.779317 0.000000 35 H 8.208816 3.061827 4.260699 4.715316 0.000000 36 H 9.947950 2.505960 4.735148 4.531406 1.776324 37 H 9.061602 2.488039 4.899695 4.856964 1.774671 38 H 8.570448 4.032745 2.550154 3.470677 3.470065 39 H 10.370779 4.283731 4.506148 4.628510 3.475031 40 H 13.874476 4.519466 6.127197 4.670323 6.485311 41 H 12.857259 5.782258 6.574381 6.174250 5.530596 42 H 11.835433 4.719747 3.649632 2.548350 6.702737 43 H 6.631401 5.175816 4.582203 5.222795 5.926084 44 H 11.089804 6.855888 4.776307 5.183149 7.044045 45 H 4.584501 6.847591 5.920764 7.007407 6.632493 46 H 4.601719 5.549507 4.321254 5.839579 3.811170 47 H 2.670963 8.961072 7.676679 9.038052 8.127283 48 H 2.672963 8.032913 6.545562 8.189636 6.060299 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967129 4.812267 0.000000 39 H 3.088297 4.639651 2.414607 0.000000 40 H 5.007019 6.211944 6.009320 4.953640 0.000000 41 H 4.482183 6.253609 4.750748 2.505188 4.301125 42 H 6.199949 7.013001 4.499767 5.237905 4.202592 43 H 6.851016 5.680487 6.555421 8.257248 9.353659 44 H 7.085199 8.241496 3.659496 4.497569 6.696774 45 H 7.965985 6.713464 7.401217 9.220215 11.194684 46 H 5.503714 4.984974 4.189096 5.838880 9.392124 47 H 9.694856 8.521714 8.734347 10.631879 13.275121 48 H 7.813033 7.251725 6.267096 7.895839 11.816500 41 42 43 44 45 41 H 0.000000 42 H 6.004495 0.000000 43 H 10.426349 7.552411 0.000000 44 H 5.442955 4.163520 9.270916 0.000000 45 H 11.588506 9.306036 2.292180 10.230962 0.000000 46 H 8.328682 7.862740 4.770686 7.345214 4.296477 47 H 13.103762 11.198964 4.726713 11.402316 2.462744 48 H 10.348062 10.056274 6.330294 8.923025 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631487 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4990138514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4446654544 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000000 -0.000000 -0.000002 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2778. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3394 3123. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000258 -0.000000795 -0.000000628 2 9 0.000000150 -0.000000187 0.000000120 3 9 -0.000000320 0.000000888 0.000000760 4 8 -0.000000233 0.000000315 0.000000139 5 7 0.000000398 -0.000000077 0.000001011 6 7 -0.000000084 -0.000000085 -0.000000418 7 7 0.000000203 0.000000270 0.000000970 8 7 0.000000461 0.000000118 0.000001409 9 7 -0.000000183 -0.000000218 -0.000000952 10 6 -0.000000029 0.000000089 0.000000197 11 6 -0.000000055 0.000000091 -0.000000211 12 6 0.000000232 -0.000000224 0.000000388 13 6 -0.000000138 0.000000307 0.000000377 14 6 -0.000000294 0.000000251 -0.000000512 15 6 -0.000000007 -0.000000437 -0.000000400 16 6 0.000000074 0.000000137 0.000000503 17 6 -0.000000212 0.000000728 0.000000483 18 6 0.000000194 -0.000000481 -0.000000611 19 6 0.000000053 0.000000341 0.000000580 20 6 -0.000000351 0.000000915 0.000000549 21 6 0.000000278 -0.000000124 0.000001016 22 6 0.000000270 -0.000000840 -0.000000700 23 6 -0.000000208 0.000000712 0.000000651 24 6 -0.000000048 -0.000000452 -0.000000754 25 6 0.000000061 0.000000332 0.000001412 26 6 0.000000072 -0.000000690 -0.000000870 27 6 -0.000000123 -0.000000165 -0.000000556 28 6 0.000000087 -0.000000734 -0.000000748 29 6 -0.000000394 -0.000000062 -0.000000719 30 6 -0.000000157 -0.000000339 -0.000000825 31 6 0.000000216 -0.000000142 -0.000001065 32 1 0.000000013 -0.000000148 -0.000000337 33 1 0.000000228 -0.000000287 0.000000314 34 1 0.000000334 -0.000000370 0.000000329 35 1 -0.000000371 0.000000439 -0.000000546 36 1 -0.000000387 0.000000483 -0.000000434 37 1 -0.000000340 0.000000169 -0.000000859 38 1 -0.000000059 0.000000421 0.000000492 39 1 -0.000000327 0.000000866 0.000000394 40 1 0.000000054 0.000000187 0.000000550 41 1 -0.000000468 0.000001205 0.000000661 42 1 0.000000501 -0.000000308 0.000001085 43 1 0.000000402 -0.000001103 -0.000000735 44 1 0.000000184 0.000000497 0.000001581 45 1 0.000000267 -0.000000976 -0.000000969 46 1 -0.000000162 0.000000115 -0.000000431 47 1 0.000000218 -0.000000872 -0.000001097 48 1 -0.000000258 0.000000240 -0.000000592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001581 RMS 0.000000543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000043 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 1.18D-11 DEPred=-2.42D-11 R=-4.88D-01 Trust test=-4.88D-01 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.43175184D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960879D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 -0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86159 -0.00000 0.00000 0.00000 0.00000 1.86159 A3 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95711 0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 -0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 -0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 -0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 -0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12486 -0.00000 0.00000 0.00001 0.00001 3.12487 D5 -2.84285 0.00000 0.00000 0.00001 0.00001 -2.84285 D6 -0.75878 0.00000 0.00000 0.00001 0.00001 -0.75878 D7 1.35409 0.00000 0.00000 0.00001 0.00001 1.35409 D8 3.00362 -0.00000 0.00000 -0.00001 -0.00001 3.00361 D9 0.01504 -0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 -0.00000 -0.00000 -1.01686 D11 1.05959 0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93618 -0.00000 0.00000 -0.00001 -0.00001 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00001 -0.00001 -2.27057 D15 -0.20049 -0.00000 0.00000 -0.00001 -0.00001 -0.20050 D16 -0.02249 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00001 0.00001 -2.99059 D19 0.15701 0.00000 0.00000 0.00001 0.00001 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00001 0.00001 -0.91612 D31 1.23792 0.00000 0.00000 0.00001 0.00001 1.23793 D32 -2.99483 0.00000 0.00000 0.00001 0.00001 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00001 0.00001 1.21861 D36 1.18899 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00001 0.00001 -2.94015 D38 -0.88972 0.00000 0.00000 0.00001 0.00001 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08919 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16895 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98085 0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 0.00000 0.00000 -1.04855 D58 3.13722 -0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 -0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88657 -0.00000 0.00000 0.00001 0.00001 1.88658 D64 -1.23762 0.00000 0.00000 0.00001 0.00001 -1.23761 D65 -2.23447 -0.00000 0.00000 0.00001 0.00001 -2.23446 D66 0.92453 0.00000 0.00000 0.00001 0.00001 0.92455 D67 -0.14733 -0.00000 0.00000 0.00001 0.00001 -0.14732 D68 3.01168 0.00000 0.00000 0.00001 0.00001 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12959 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12475 -0.00000 0.00000 -0.00001 -0.00001 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95818 -0.00000 0.00000 -0.00006 -0.00006 -2.95824 D90 0.18627 -0.00000 0.00000 -0.00006 -0.00006 0.18621 D91 0.20058 -0.00000 0.00000 -0.00006 -0.00006 0.20051 D92 -2.93816 -0.00000 0.00000 -0.00006 -0.00006 -2.93822 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.736282D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666352 2.622480 2 9 0 -3.555397 -0.966412 1.769294 3 9 0 -6.962339 -0.892102 -1.447331 4 8 0 -0.771059 0.250106 -1.225936 5 7 0 -2.107286 1.983594 0.748229 6 7 0 1.548476 -1.080829 0.259654 7 7 0 -1.831399 2.689222 -0.369662 8 7 0 -3.692635 3.487775 0.625284 9 7 0 8.589018 0.983227 -1.724634 10 6 0 -1.492579 -0.226754 -0.115883 11 6 0 -0.878226 -1.597558 0.293008 12 6 0 -1.353531 0.788750 1.046295 13 6 0 -2.971504 -0.419542 -0.464817 14 6 0 -0.803506 -2.546901 -0.904053 15 6 0 0.481441 -1.427272 0.908636 16 6 0 -3.932298 -0.775421 0.481625 17 6 0 -3.422678 -0.232975 -1.772410 18 6 0 2.645159 -0.978012 1.082925 19 6 0 -5.275447 -0.939930 0.183826 20 6 0 -4.760322 -0.388424 -2.123520 21 6 0 -3.225105 2.461878 1.316282 22 6 0 2.398284 -1.257590 2.404485 23 6 0 -5.667546 -0.739275 -1.133404 24 6 0 3.930254 -0.573915 0.500098 25 6 0 -2.810313 3.580032 -0.396356 26 6 0 5.129162 -0.655834 1.223958 27 6 0 3.962953 -0.088760 -0.816025 28 6 0 6.328585 -0.255197 0.657064 29 6 0 5.157639 0.313100 -1.393433 30 6 0 6.348406 0.233659 -0.657672 31 6 0 7.583535 0.646733 -1.246548 32 1 0 -1.543337 -2.020640 1.053516 33 1 0 -0.298603 1.051318 1.156145 34 1 0 -1.723738 0.385126 1.987498 35 1 0 -0.125568 -2.143518 -1.657501 36 1 0 -1.792201 -2.676837 -1.352166 37 1 0 -0.433343 -3.525588 -0.587635 38 1 0 -0.968634 1.203506 -1.299699 39 1 0 -2.689897 0.035176 -2.525501 40 1 0 -5.988764 -1.212166 0.953028 41 1 0 -5.102126 -0.241716 -3.142308 42 1 0 -3.647405 2.040618 2.217586 43 1 0 3.080203 -1.234553 3.243035 44 1 0 -2.879191 4.322345 -1.179245 45 1 0 5.130925 -1.048356 2.236126 46 1 0 3.033769 -0.031081 -1.373141 47 1 0 7.253806 -0.322591 1.220380 48 1 0 5.177851 0.690757 -2.410801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559713 4.266599 6.299651 0.000000 5 N 4.998819 3.441240 6.054886 2.947509 0.000000 6 N 2.562493 5.323686 8.682361 3.059185 4.795205 7 N 5.880288 4.572851 6.349315 2.794067 1.350446 8 N 7.090416 4.600801 5.845512 4.737628 2.188837 9 N 9.348665 12.786534 15.666475 9.401978 11.023915 10 C 3.819915 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595659 2.907152 6.364130 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952127 4.149414 6.400369 2.815655 4.995524 15 C 1.750865 4.153214 7.826036 2.989775 4.285002 16 C 5.223334 1.355221 3.593832 3.736430 3.318721 17 C 6.226161 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238440 9.935472 4.302286 5.609712 19 C 6.538955 2.339440 2.347033 4.867559 4.347733 20 C 7.382439 4.115813 2.357923 4.138550 4.572965 21 C 5.876636 3.473829 5.731811 4.168591 1.341998 22 C 1.713969 5.994545 10.128738 5.049538 5.792117 23 C 7.491778 3.597001 1.341043 4.996301 4.861070 24 C 3.977937 7.602624 11.069883 5.075485 6.561578 25 C 7.021415 5.090711 6.192241 3.991887 2.086369 26 C 4.708572 8.707205 12.385314 6.452543 7.717453 27 C 4.964609 7.998734 10.972963 4.763793 6.602223 28 C 6.082430 9.971760 13.471555 7.362470 8.728369 29 C 6.284088 9.357190 12.179872 5.931398 7.756056 30 C 6.762602 10.267213 13.381585 7.142126 8.748575 31 C 8.187967 11.652182 14.628423 8.364028 9.983904 32 H 2.799622 2.381622 6.073995 3.308868 4.055259 33 H 3.260593 3.879935 7.413525 2.557238 2.075300 34 H 3.274413 2.286754 6.393145 3.354398 2.058640 35 H 4.394227 4.989212 6.953535 2.516415 5.171827 36 H 4.824112 3.972144 5.470344 3.102526 5.121578 37 H 3.893253 4.674583 7.092399 3.844132 5.910813 38 H 5.154297 4.562742 6.351210 0.976446 2.469631 39 H 6.420029 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599296 4.761566 5.390486 42 H 5.764208 3.041654 5.746412 4.830853 2.129372 43 H 2.451573 6.802574 11.089159 6.083431 6.594738 44 H 7.967114 6.092790 6.628305 4.585797 3.127419 45 H 4.443003 8.699244 12.642757 6.964574 7.987381 46 H 4.885012 7.359814 10.033396 3.818043 5.915199 47 H 6.789381 10.842264 14.475489 8.408977 9.652536 48 H 7.107215 9.822883 12.280795 6.081744 8.045131 6 7 8 9 10 6 N 0.000000 7 N 5.102243 0.000000 8 N 6.962404 2.256502 0.000000 9 N 7.600457 10.645725 12.752798 0.000000 10 C 3.180957 2.946543 4.380331 10.280599 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540590 2.417661 3.596303 10.323282 1.549594 13 C 4.625190 3.312598 4.120130 11.713265 1.531712 14 C 3.005895 5.362753 6.863180 10.067505 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527378 16 C 5.493763 4.140317 4.272343 12.835255 2.571047 17 C 5.436959 3.610970 4.434612 12.073205 2.543502 18 C 1.375158 5.966422 7.766616 6.859905 4.372918 19 C 6.825799 5.033742 4.722790 14.126717 3.861158 20 C 6.779372 4.596359 4.870400 13.425551 3.838605 21 C 6.037741 2.199207 1.322319 12.288494 3.504495 22 C 2.313810 6.415873 7.923593 7.771491 4.749073 23 C 7.357190 5.201338 4.986101 14.372410 4.327629 24 C 2.446966 6.678412 8.638369 5.392421 5.468736 25 C 6.415062 1.323830 1.353053 11.766582 4.038156 26 C 3.732534 7.885330 9.764835 4.832320 6.769545 27 C 2.823293 6.441346 8.571873 4.834790 5.502006 28 C 4.867139 8.735509 10.697463 3.509378 7.859317 29 C 4.207350 7.452564 9.616711 3.511855 6.793304 30 C 5.060503 8.545288 10.632862 2.592412 7.873154 31 C 6.455621 9.673762 11.778254 1.163095 9.187884 32 H 3.327578 4.928612 5.928364 10.927303 2.141985 33 H 2.959975 2.712984 4.211602 9.343090 2.162661 34 H 3.980182 3.297977 3.919007 10.976820 2.202735 35 H 2.758118 5.284294 7.046029 9.258782 2.814123 36 H 4.037987 5.455405 6.747177 11.013833 2.760630 37 H 3.259195 6.373848 7.828245 10.150132 3.496690 38 H 3.739734 1.953634 4.042725 9.569629 1.929140 39 H 5.192915 3.525425 4.780520 11.346987 2.703412 40 H 7.570205 5.852693 5.241094 14.983369 4.725388 41 H 7.517178 5.193805 5.485482 13.818744 4.710446 42 H 6.369781 3.226828 2.152147 12.899194 3.902477 43 H 3.357138 7.250615 8.661659 7.742307 5.762667 44 H 7.132248 2.102471 2.148144 11.956879 4.873165 45 H 4.091630 8.320671 10.051194 5.636786 7.076566 46 H 2.444194 5.663646 7.849877 5.658017 4.701788 47 H 5.835126 9.702587 11.605929 3.487271 8.848391 48 H 4.841716 7.568996 9.783999 3.491765 7.113586 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482002 17 C 3.549968 3.642854 1.395767 3.601161 4.884311 18 C 3.663612 4.371764 5.852718 4.278176 2.216729 19 C 4.447465 4.371912 2.449428 4.874843 5.822767 20 C 4.729934 4.799967 2.439699 4.669316 6.144042 21 C 4.799370 2.524884 3.396941 5.990150 5.387963 22 C 3.912727 4.484228 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194130 6.515620 24 C 4.920591 5.483938 6.970592 5.317218 3.576232 25 C 5.569166 3.463338 4.003406 6.467173 6.132841 26 C 6.151603 6.644072 8.278199 6.580358 4.721849 27 C 5.190707 5.701164 6.951220 5.363706 4.109380 28 C 7.339796 7.762489 9.368953 7.652171 5.968764 29 C 6.551822 6.969495 8.214747 6.629808 5.495021 30 C 7.515408 7.907684 9.344763 7.677374 6.295498 31 C 8.888671 9.227592 10.637523 8.981039 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866750 4.219558 3.051481 35 H 2.160799 4.173320 3.534677 1.090872 2.732495 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413267 2.709761 3.774832 3.728332 39 H 3.727192 3.887348 2.128965 3.585343 4.897901 40 H 5.167374 5.049529 3.426718 5.667201 6.473931 41 H 5.610796 5.714737 3.426387 5.366730 6.999422 42 H 4.960713 2.863730 3.701961 6.235200 5.548601 43 H 4.950110 5.345786 7.143918 5.831277 3.498589 44 H 6.420019 4.446005 4.796293 7.181277 6.979341 45 H 6.339340 6.843890 8.563869 6.879232 4.850104 46 H 4.531403 5.076830 6.085989 4.612383 3.697329 47 H 8.283447 8.680532 10.363699 8.624445 6.868947 48 H 7.015913 7.390540 8.451722 6.966302 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417145 4.103813 6.807886 4.130212 4.723701 22 C 6.633713 7.237395 1.373183 7.994897 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865156 7.703645 1.467805 9.218402 9.079862 25 C 4.582540 4.099699 7.261282 5.181076 4.747027 26 C 9.092603 9.071439 2.508776 10.460329 10.444090 27 C 8.030591 7.448693 2.476563 9.331251 8.825807 28 C 10.275561 10.049377 3.777757 11.633846 11.432990 29 C 9.344928 8.606025 3.756578 10.625776 9.969509 30 C 10.392744 9.845531 4.267536 11.713214 11.222278 31 C 11.731305 11.053829 5.696824 13.035217 12.418189 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576210 5.447885 5.721538 34 H 2.914149 4.171972 4.665153 4.198052 5.169109 35 H 4.575887 3.812390 4.067587 5.600033 4.977798 36 H 3.399734 2.967747 5.339087 4.184390 3.826429 37 H 4.577054 4.602296 4.331061 5.543172 5.560889 38 H 3.984040 2.882580 4.847208 5.034263 4.194022 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320362 4.597803 7.070781 3.958581 5.097453 43 H 7.550587 8.273168 2.218366 8.902946 9.538851 44 H 5.463950 4.625815 7.983085 5.940669 5.159618 45 H 9.235518 9.481420 2.741141 10.607369 10.829533 46 H 7.247089 6.471931 2.660819 8.502543 7.838279 47 H 11.219614 11.088378 4.657048 12.587205 12.470977 48 H 9.670090 8.673519 4.626602 10.893240 10.000722 21 22 23 24 25 21 C 0.000000 22 C 6.829431 0.000000 23 C 4.713158 8.822863 0.000000 24 C 7.815456 2.537919 9.737219 0.000000 25 C 2.086972 7.640469 5.231007 7.968321 0.000000 26 C 8.917535 3.035366 11.051380 1.402877 9.143481 27 C 7.919638 3.766436 9.657661 1.403077 7.714486 28 C 9.954400 4.416508 12.138668 2.424502 9.966852 29 C 9.068087 4.950282 10.879326 2.424609 8.669214 30 C 10.025646 5.215754 12.064660 2.800012 9.754416 31 C 11.255645 6.621429 13.323849 4.229328 10.833242 32 H 4.794826 4.236005 4.840827 5.688540 5.922405 33 H 3.252651 3.763324 6.105228 4.577664 3.887588 34 H 2.649063 4.456843 5.153438 5.924503 4.131686 35 H 6.297633 4.863582 5.741088 4.854748 6.446500 36 H 5.964916 5.804038 4.338236 6.371787 6.410814 37 H 6.875216 4.702628 5.954686 5.379267 7.495092 38 H 3.676754 5.578002 5.087418 5.513402 3.139376 39 H 4.575438 7.201777 3.376996 7.304221 4.136878 40 H 4.611763 8.511836 2.163332 9.949846 5.906653 41 H 5.541809 9.383765 2.145451 9.744812 5.234349 42 H 1.080808 6.889372 4.799782 8.197954 3.146937 43 H 7.558631 1.081069 9.793958 2.946647 8.433480 44 H 3.131877 8.475290 5.779016 8.553484 1.081059 45 H 9.109945 2.745806 11.316193 2.163446 9.561129 46 H 7.254058 4.022266 8.733378 2.146481 6.938843 47 H 10.842972 5.084528 13.140595 3.409980 10.914705 48 H 9.361501 5.891437 11.013599 3.410166 8.730216 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812781 6.127527 8.077198 7.505797 8.383892 33 H 5.690307 4.832194 6.773160 6.067610 6.938388 34 H 6.973437 6.357889 8.186573 7.667413 8.495844 35 H 6.174803 4.652539 7.111895 5.832408 6.968713 36 H 7.656771 6.333040 8.709106 7.565825 8.673108 37 H 6.516043 5.584924 7.613698 6.829635 7.754286 38 H 6.856319 5.120981 7.694553 6.191351 7.408905 39 H 8.699058 6.870086 9.567970 7.933640 9.231419 40 H 11.135133 10.169969 12.358013 11.492372 12.525595 41 H 11.131712 9.360056 12.045603 10.422531 11.726639 42 H 9.235057 8.464904 10.355017 9.672258 10.556914 43 H 2.934249 4.309066 4.265955 5.311102 5.296443 44 H 9.730949 8.148909 10.445529 8.983906 10.106332 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250135 3.316146 0.000000 34 H 9.856612 2.587001 1.779317 0.000000 35 H 8.208815 3.061827 4.260695 4.715315 0.000000 36 H 9.947950 2.505960 4.735146 4.531408 1.776324 37 H 9.061609 2.488038 4.899694 4.856965 1.774671 38 H 8.570438 4.032744 2.550152 3.470676 3.470065 39 H 10.370782 4.283730 4.506146 4.628508 3.475041 40 H 13.874471 4.519463 6.127197 4.670323 6.485317 41 H 12.857263 5.782256 6.574380 6.174248 5.530608 42 H 11.835419 4.719743 3.649636 2.548351 6.702732 43 H 6.631409 5.175814 4.582210 5.222794 5.926081 44 H 11.089783 6.855888 4.776306 5.183149 7.044044 45 H 4.584501 6.847604 5.920706 7.007359 6.632528 46 H 4.601720 5.549497 4.321294 5.839606 3.811123 47 H 2.670963 8.961079 7.676629 9.038009 8.127308 48 H 2.672964 8.032904 6.545583 8.189650 6.060267 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088298 4.639655 2.414608 0.000000 40 H 5.007027 6.211946 6.009322 4.953640 0.000000 41 H 4.482190 6.253616 4.750750 2.505188 4.301126 42 H 6.199943 7.012996 4.499763 5.237890 4.202579 43 H 6.851013 5.680482 6.555429 8.257256 9.353651 44 H 7.085196 8.241495 3.659494 4.497562 6.696779 45 H 7.966020 6.713522 7.401187 9.220216 11.194671 46 H 5.503677 4.984924 4.189133 5.838894 9.392131 47 H 9.694881 8.521758 8.734316 10.631878 13.275107 48 H 7.813004 7.251690 6.267116 7.895847 11.816504 41 42 43 44 45 41 H 0.000000 42 H 6.004475 0.000000 43 H 10.426353 7.552417 0.000000 44 H 5.442950 4.163520 9.270926 0.000000 45 H 11.588509 9.305975 2.292159 10.230892 0.000000 46 H 8.328692 7.862782 4.770700 7.345272 4.296478 47 H 13.103764 11.198909 4.726708 11.402248 2.462742 48 H 10.348069 10.056303 6.330308 8.923065 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992840645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449356783 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1298 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 809 242. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000170 -0.000000711 -0.000000641 2 9 0.000000188 -0.000000212 0.000000301 3 9 -0.000000369 0.000000878 0.000000752 4 8 -0.000000174 0.000000417 0.000000241 5 7 -0.000000005 -0.000000001 0.000000986 6 7 -0.000000393 -0.000000345 -0.000000471 7 7 0.000000256 0.000000137 0.000000934 8 7 0.000000355 -0.000000084 0.000001598 9 7 -0.000000326 -0.000000275 -0.000000896 10 6 -0.000000120 0.000000105 0.000000206 11 6 0.000000062 -0.000000058 -0.000000094 12 6 0.000000329 -0.000000317 0.000000417 13 6 -0.000000226 0.000000319 0.000000245 14 6 -0.000000353 0.000000343 -0.000000530 15 6 0.000000066 -0.000000207 -0.000000505 16 6 0.000000238 0.000000239 0.000000161 17 6 -0.000000134 0.000000687 0.000000668 18 6 0.000000166 -0.000000418 -0.000000750 19 6 -0.000000084 0.000000312 0.000000594 20 6 -0.000000210 0.000000941 0.000000525 21 6 0.000000495 -0.000000077 0.000001117 22 6 0.000000171 -0.000000919 -0.000000470 23 6 -0.000000207 0.000000705 0.000000691 24 6 0.000000026 -0.000000428 -0.000000744 25 6 0.000000229 0.000000433 0.000001303 26 6 0.000000363 -0.000000705 -0.000000872 27 6 -0.000000055 -0.000000017 -0.000000719 28 6 0.000000127 -0.000000610 -0.000001181 29 6 -0.000000027 -0.000000017 -0.000000571 30 6 -0.000000223 -0.000000399 -0.000000718 31 6 0.000000013 -0.000000196 -0.000000949 32 1 0.000000075 -0.000000154 -0.000000358 33 1 0.000000190 -0.000000263 0.000000338 34 1 0.000000357 -0.000000346 0.000000303 35 1 -0.000000408 0.000000397 -0.000000532 36 1 -0.000000343 0.000000466 -0.000000437 37 1 -0.000000342 0.000000169 -0.000000878 38 1 -0.000000031 0.000000396 0.000000429 39 1 -0.000000418 0.000000840 0.000000424 40 1 0.000000038 0.000000183 0.000000570 41 1 -0.000000485 0.000001198 0.000000667 42 1 0.000000532 -0.000000278 0.000000974 43 1 0.000000499 -0.000001089 -0.000000652 44 1 0.000000163 0.000000538 0.000001542 45 1 0.000000234 -0.000001050 -0.000000947 46 1 -0.000000239 0.000000141 -0.000000431 47 1 0.000000123 -0.000000911 -0.000001127 48 1 -0.000000296 0.000000243 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001598 RMS 0.000000548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000061 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= 2.05D-11 DEPred=-1.74D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-4.75749205D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86159 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95711 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00001 -0.00001 3.12486 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99059 0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 -0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23445 D66 0.92455 -0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14731 D68 3.01169 -0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12959 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00001 0.00001 -3.12475 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95824 0.00000 0.00000 0.00007 0.00007 -2.95817 D90 0.18621 0.00000 0.00000 0.00007 0.00007 0.18628 D91 0.20051 0.00000 0.00000 0.00008 0.00008 0.20059 D92 -2.93822 0.00000 0.00000 0.00008 0.00008 -2.93815 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00001 -0.00001 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01172 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.445395D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748109 -1.666333 2.622491 2 9 0 -3.555399 -0.966398 1.769300 3 9 0 -6.962337 -0.892119 -1.447330 4 8 0 -0.771058 0.250097 -1.225938 5 7 0 -2.107288 1.983599 0.748214 6 7 0 1.548475 -1.080828 0.259660 7 7 0 -1.831399 2.689219 -0.369682 8 7 0 -3.692636 3.487779 0.625257 9 7 0 8.589016 0.983236 -1.724629 10 6 0 -1.492579 -0.226755 -0.115882 11 6 0 -0.878226 -1.597556 0.293020 12 6 0 -1.353533 0.788757 1.046289 13 6 0 -2.971504 -0.419546 -0.464815 14 6 0 -0.803507 -2.546908 -0.904034 15 6 0 0.481440 -1.427265 0.908646 16 6 0 -3.932299 -0.775418 0.481628 17 6 0 -3.422677 -0.232990 -1.772410 18 6 0 2.645160 -0.978009 1.082929 19 6 0 -5.275447 -0.939931 0.183830 20 6 0 -4.760320 -0.388444 -2.123520 21 6 0 -3.225107 2.461888 1.316263 22 6 0 2.398287 -1.257577 2.404491 23 6 0 -5.667544 -0.739288 -1.133402 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810313 3.580029 -0.396384 26 6 0 5.129174 -0.655912 1.223931 27 6 0 3.962941 -0.088682 -0.815996 28 6 0 6.328597 -0.255273 0.657037 29 6 0 5.157626 0.313181 -1.393402 30 6 0 6.348405 0.233663 -0.657669 31 6 0 7.583533 0.646741 -1.246544 32 1 0 -1.543337 -2.020632 1.053532 33 1 0 -0.298605 1.051328 1.156138 34 1 0 -1.723739 0.385141 1.987495 35 1 0 -0.125570 -2.143530 -1.657485 36 1 0 -1.792203 -2.676848 -1.352145 37 1 0 -0.433343 -3.525592 -0.587609 38 1 0 -0.968632 1.203497 -1.299708 39 1 0 -2.689895 0.035154 -2.525503 40 1 0 -5.988764 -1.212161 0.953034 41 1 0 -5.102122 -0.241745 -3.142310 42 1 0 -3.647407 2.040634 2.217569 43 1 0 3.080208 -1.234530 3.243039 44 1 0 -2.879190 4.322337 -1.179278 45 1 0 5.130945 -1.048502 2.236073 46 1 0 3.033748 -0.030946 -1.373091 47 1 0 7.253827 -0.322729 1.220330 48 1 0 5.177829 0.690900 -2.410748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442750 0.000000 3 F 8.752933 4.686092 0.000000 4 O 4.559712 4.266598 6.299651 0.000000 5 N 4.998821 3.441239 6.054888 2.947509 0.000000 6 N 2.562494 5.323687 8.682359 3.059182 4.795206 7 N 5.880289 4.572849 6.349317 2.794067 1.350446 8 N 7.090418 4.600800 5.845517 4.737628 2.188836 9 N 9.348662 12.786533 15.666475 9.401977 11.023910 10 C 3.819915 2.890710 5.668661 1.407198 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595661 2.907151 6.364132 2.406750 1.443829 13 C 4.992139 2.373025 4.137078 2.422745 2.827263 14 C 3.952126 4.149413 6.400366 2.815655 4.995524 15 C 1.750866 4.153215 7.826035 2.989773 4.285002 16 C 5.223336 1.355221 3.593833 3.736430 3.318721 17 C 6.226161 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238443 9.935471 4.302285 5.609716 19 C 6.538957 2.339440 2.347034 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138550 4.572967 21 C 5.876639 3.473827 5.731815 4.168591 1.341998 22 C 1.713969 5.994549 10.128739 5.049538 5.792122 23 C 7.491779 3.597001 1.341043 4.996301 4.861072 24 C 3.977936 7.602626 11.069882 5.075484 6.561581 25 C 7.021416 5.090711 6.192245 3.991887 2.086369 26 C 4.708572 8.707217 12.385317 6.452553 7.717494 27 C 4.964607 7.998723 10.972957 4.763777 6.602179 28 C 6.082430 9.971770 13.471558 7.362479 8.728403 29 C 6.284085 9.357180 12.179867 5.931384 7.756016 30 C 6.762599 10.267212 13.381584 7.142125 8.748572 31 C 8.187965 11.652182 14.628423 8.364027 9.983900 32 H 2.799622 2.381623 6.073995 3.308868 4.055259 33 H 3.260595 3.879935 7.413526 2.557238 2.075299 34 H 3.274415 2.286754 6.393147 3.354398 2.058640 35 H 4.394227 4.989210 6.953529 2.516414 5.171826 36 H 4.824112 3.972143 5.470339 3.102527 5.121577 37 H 3.893252 4.674584 7.092395 3.844132 5.910813 38 H 5.154296 4.562742 6.351212 0.976446 2.469631 39 H 6.420029 4.494167 4.502894 2.327446 3.853970 40 H 6.955488 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599297 4.761566 5.390488 42 H 5.764211 3.041653 5.746416 4.830853 2.129372 43 H 2.451575 6.802579 11.089162 6.083430 6.594742 44 H 7.967115 6.092790 6.628310 4.585797 3.127420 45 H 4.443004 8.699264 12.642760 6.964590 7.987451 46 H 4.885009 7.359792 10.033386 3.818008 5.915114 47 H 6.789381 10.842281 14.475495 8.408991 9.652591 48 H 7.107212 9.822866 12.280788 6.081722 8.045063 6 7 8 9 10 6 N 0.000000 7 N 5.102242 0.000000 8 N 6.962405 2.256502 0.000000 9 N 7.600459 10.645718 12.752790 0.000000 10 C 3.180957 2.946543 4.380331 10.280598 0.000000 11 C 2.481331 4.441188 5.821676 10.017987 1.556832 12 C 3.540591 2.417661 3.596302 10.323278 1.549594 13 C 4.625189 3.312599 4.120131 11.713264 1.531712 14 C 3.005893 5.362753 6.863180 10.067511 2.545410 15 C 1.296058 4.891706 6.454524 8.858749 2.527377 16 C 5.493763 4.140316 4.272344 12.835254 2.571047 17 C 5.436956 3.610971 4.434615 12.073204 2.543502 18 C 1.375158 5.966424 7.766620 6.859904 4.372918 19 C 6.825798 5.033743 4.722793 14.126717 3.861158 20 C 6.779369 4.596361 4.870404 13.425549 3.838605 21 C 6.037742 2.199207 1.322318 12.288487 3.504495 22 C 2.313811 6.415877 7.923599 7.771487 4.749074 23 C 7.357188 5.201340 4.986105 14.372409 4.327629 24 C 2.446966 6.678414 8.638372 5.392420 5.468736 25 C 6.415062 1.323831 1.353053 11.766574 4.038156 26 C 3.732529 7.885372 9.764882 4.832320 6.769556 27 C 2.823302 6.441297 8.571822 4.834790 5.501993 28 C 4.867136 8.735544 10.697503 3.509377 7.859327 29 C 4.207356 7.452519 9.616662 3.511854 6.793292 30 C 5.060504 8.545284 10.632858 2.592412 7.873154 31 C 6.455623 9.673756 11.778248 1.163095 9.187884 32 H 3.327577 4.928612 5.928364 10.927304 2.141985 33 H 2.959977 2.712982 4.211600 9.343086 2.162661 34 H 3.980184 3.297977 3.919007 10.976816 2.202735 35 H 2.758117 5.284293 7.046028 9.258789 2.814122 36 H 4.037985 5.455405 6.747177 11.013839 2.760630 37 H 3.259193 6.373848 7.828245 10.150138 3.496690 38 H 3.739732 1.953634 4.042726 9.569624 1.929141 39 H 5.192911 3.525427 4.780523 11.346985 2.703412 40 H 7.570204 5.852694 5.241096 14.983368 4.725387 41 H 7.517174 5.193808 5.485486 13.818743 4.710446 42 H 6.369782 3.226827 2.152146 12.899188 3.902477 43 H 3.357139 7.250617 8.661663 7.742298 5.762668 44 H 7.132248 2.102472 2.148144 11.956871 4.873165 45 H 4.091618 8.320742 10.051276 5.636787 7.076583 46 H 2.444210 5.663548 7.849780 5.658016 4.701760 47 H 5.835121 9.702644 11.605996 3.487270 8.848406 48 H 4.841725 7.568918 9.783916 3.491763 7.113568 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853254 4.482002 17 C 3.549967 3.642854 1.395766 3.601158 4.884310 18 C 3.663611 4.371767 5.852718 4.278173 2.216729 19 C 4.447465 4.371912 2.449428 4.874840 5.822766 20 C 4.729933 4.799968 2.439699 4.669312 6.144040 21 C 4.799370 2.524884 3.396942 5.990149 5.387964 22 C 3.912727 4.484233 6.145719 4.781233 2.437344 23 C 5.070391 5.069189 2.796047 5.194127 6.515619 24 C 4.920591 5.483940 6.970592 5.317217 3.576232 25 C 5.569167 3.463338 4.003407 6.467173 6.132841 26 C 6.151597 6.644103 8.278207 6.580335 4.721845 27 C 5.190714 5.701131 6.951210 5.363735 4.109384 28 C 7.339791 7.762515 9.368960 7.652153 5.968762 29 C 6.551828 6.969466 8.214738 6.629834 5.495024 30 C 7.515409 7.907682 9.344762 7.677377 6.295498 31 C 8.888673 9.227589 10.637522 8.981044 7.706235 32 H 1.095328 2.815803 2.628406 2.157864 2.114900 33 H 2.845614 1.092649 3.454758 4.176905 2.610200 34 H 2.741755 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173319 3.534674 1.090872 2.732495 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413267 2.709762 3.774832 3.728330 39 H 3.727191 3.887349 2.128964 3.585340 4.897899 40 H 5.167373 5.049529 3.426718 5.667198 6.473931 41 H 5.610795 5.714737 3.426387 5.366726 6.999420 42 H 4.960713 2.863730 3.701961 6.235199 5.548602 43 H 4.950111 5.345789 7.143920 5.831277 3.498590 44 H 6.420020 4.446006 4.796294 7.181277 6.979340 45 H 6.339326 6.843943 8.563881 6.879187 4.850094 46 H 4.531416 5.076765 6.085969 4.612440 3.697337 47 H 8.283440 8.680572 10.363710 8.624415 6.868942 48 H 7.015925 7.390492 8.451708 6.966346 6.128708 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747344 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091355 2.427624 0.000000 21 C 3.417146 4.103815 6.807890 4.130215 4.723704 22 C 6.633716 7.237395 1.373183 7.994900 8.514924 23 C 2.370803 2.388325 8.606402 1.388920 1.387978 24 C 7.865156 7.703643 1.467805 9.218402 9.079860 25 C 4.582541 4.099702 7.261285 5.181079 4.747031 26 C 9.092611 9.071443 2.508776 10.460335 10.444092 27 C 8.030582 7.448684 2.476563 9.331243 8.825800 28 C 10.275568 10.049381 3.777756 11.633853 11.432992 29 C 9.344920 8.606018 3.756578 10.625769 9.969504 30 C 10.392743 9.845529 4.267535 11.713214 11.222277 31 C 11.731304 11.053828 5.696822 13.035217 12.418188 32 H 2.754046 3.835822 4.316414 3.981576 4.806941 33 H 4.122584 4.470536 3.576215 5.447886 5.721539 34 H 2.914149 4.171973 4.665157 4.198053 5.169110 35 H 4.575884 3.812385 4.067586 5.600029 4.977792 36 H 3.399731 2.967745 5.339085 4.184387 3.826426 37 H 4.577054 4.602293 4.331057 5.543171 5.560886 38 H 3.984041 2.882582 4.847207 5.034265 4.194024 39 H 3.353123 1.084445 6.519976 3.869930 2.151205 40 H 2.154534 3.869318 8.638075 1.083792 3.413616 41 H 3.845286 2.167312 8.855231 3.403045 1.084566 42 H 3.320362 4.597804 7.070786 3.958583 5.097456 43 H 7.550591 8.273169 2.218366 8.902950 9.538852 44 H 5.463951 4.625818 7.983088 5.940672 5.159622 45 H 9.235531 9.481426 2.741138 10.607379 10.829536 46 H 7.247070 6.471916 2.660820 8.502528 7.838267 47 H 11.219626 11.088385 4.657047 12.587215 12.470981 48 H 9.670075 8.673509 4.626602 10.893229 10.000714 21 22 23 24 25 21 C 0.000000 22 C 6.829437 0.000000 23 C 4.713161 8.822864 0.000000 24 C 7.815459 2.537918 9.737218 0.000000 25 C 2.086972 7.640474 5.231010 7.968323 0.000000 26 C 8.917579 3.035370 11.051384 1.402877 9.143526 27 C 7.919593 3.766430 9.657654 1.403077 7.714433 28 C 9.954436 4.416509 12.138672 2.424502 9.966891 29 C 9.068045 4.950276 10.879320 2.424609 8.669163 30 C 10.025643 5.215750 12.064659 2.800010 9.754412 31 C 11.255640 6.621425 13.323848 4.229327 10.833235 32 H 4.794827 4.236005 4.840827 5.688540 5.922406 33 H 3.252650 3.763330 6.105228 4.577668 3.887587 34 H 2.649063 4.456849 5.153439 5.924506 4.131686 35 H 6.297632 4.863581 5.741083 4.854748 6.446499 36 H 5.964916 5.804037 4.338232 6.371786 6.410815 37 H 6.875216 4.702625 5.954683 5.379265 7.495093 38 H 3.676755 5.578003 5.087420 5.513400 3.139377 39 H 4.575440 7.201776 3.376996 7.304218 4.136881 40 H 4.611765 8.511839 2.163332 9.949846 5.906655 41 H 5.541813 9.383765 2.145452 9.744810 5.234354 42 H 1.080808 6.889379 4.799785 8.197958 3.146937 43 H 7.558635 1.081069 9.793961 2.946644 8.433482 44 H 3.131877 8.475294 5.779020 8.553486 1.081059 45 H 9.110021 2.745815 11.316198 2.163445 9.561208 46 H 7.253971 4.022258 8.733366 2.146481 6.938742 47 H 10.843032 5.084531 13.140602 3.409980 10.914770 48 H 9.361428 5.891430 11.013590 3.410165 8.730129 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453131 1.429318 32 H 6.812775 6.127533 8.077193 7.505803 8.383892 33 H 5.690347 4.832153 6.773191 6.067575 6.938386 34 H 6.973466 6.357860 8.186597 7.667387 8.495842 35 H 6.174780 4.652572 7.111878 5.832438 6.968718 36 H 7.656749 6.333067 8.709089 7.565851 8.673112 37 H 6.516006 5.584964 7.613669 6.829672 7.754290 38 H 6.856339 5.120948 7.694570 6.191323 7.408901 39 H 8.699061 6.870078 9.567973 7.933633 9.231417 40 H 11.135140 10.169961 12.358019 11.492365 12.525594 41 H 11.131712 9.360050 12.045604 10.422527 11.726638 42 H 9.235099 8.464862 10.355052 9.672219 10.556912 43 H 2.934256 4.309054 4.265956 5.311089 5.296435 44 H 9.730996 8.148854 10.445570 8.983852 10.106327 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876568 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782893 0.000000 33 H 8.250131 3.316146 0.000000 34 H 9.856610 2.587001 1.779317 0.000000 35 H 8.208822 3.061827 4.260696 4.715315 0.000000 36 H 9.947956 2.505960 4.735147 4.531408 1.776323 37 H 9.061614 2.488039 4.899695 4.856965 1.774671 38 H 8.570434 4.032745 2.550151 3.470676 3.470064 39 H 10.370781 4.283730 4.506146 4.628509 3.475036 40 H 13.874470 4.519463 6.127197 4.670324 6.485314 41 H 12.857262 5.782256 6.574380 6.174250 5.530602 42 H 11.835414 4.719743 3.649636 2.548351 6.702731 43 H 6.631400 5.175815 4.582213 5.222799 5.926081 44 H 11.089775 6.855889 4.776305 5.183149 7.044043 45 H 4.584502 6.847589 5.920773 7.007411 6.632483 46 H 4.601719 5.549510 4.321213 5.839550 3.811192 47 H 2.670963 8.961071 7.676678 9.038048 8.127278 48 H 2.672963 8.032915 6.545526 8.189607 6.060317 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967127 4.812266 0.000000 39 H 3.088297 4.639653 2.414610 0.000000 40 H 5.007023 6.211944 6.009324 4.953640 0.000000 41 H 4.482186 6.253612 4.750752 2.505188 4.301126 42 H 6.199942 7.012996 4.499764 5.237892 4.202580 43 H 6.851013 5.680481 6.555428 8.257255 9.353656 44 H 7.085198 8.241495 3.659495 4.497565 6.696781 45 H 7.965977 6.713453 7.401222 9.220219 11.194682 46 H 5.503729 4.985003 4.189066 5.838879 9.392116 47 H 9.694852 8.521711 8.734345 10.631883 13.275118 48 H 7.813048 7.251751 6.267069 7.895838 11.816492 41 42 43 44 45 41 H 0.000000 42 H 6.004478 0.000000 43 H 10.426353 7.552423 0.000000 44 H 5.442956 4.163520 9.270927 0.000000 45 H 11.588508 9.306050 2.292184 10.230973 0.000000 46 H 8.328683 7.862704 4.770684 7.345167 4.296478 47 H 13.103766 11.198968 4.726714 11.402316 2.462744 48 H 10.348063 10.056237 6.330292 8.922972 4.961921 46 47 48 46 H 0.000000 47 H 4.961859 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993662862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450178714 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3483 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1486. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 809 242. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000374 -0.000000827 -0.000000530 2 9 0.000000177 -0.000000196 0.000000150 3 9 -0.000000160 0.000000914 0.000000813 4 8 -0.000000081 0.000000361 0.000000176 5 7 0.000000469 -0.000000072 0.000000622 6 7 0.000000202 -0.000000051 -0.000000589 7 7 0.000000066 0.000000323 0.000001072 8 7 0.000000361 0.000000309 0.000001381 9 7 0.000000006 -0.000000128 -0.000001020 10 6 0.000000059 0.000000177 0.000000104 11 6 -0.000000176 0.000000081 -0.000000373 12 6 0.000000162 -0.000000115 0.000000445 13 6 -0.000000019 0.000000335 0.000000439 14 6 -0.000000248 0.000000220 -0.000000572 15 6 0.000000036 -0.000000380 -0.000000282 16 6 -0.000000161 0.000000077 0.000000642 17 6 -0.000000332 0.000000731 0.000000294 18 6 0.000000102 -0.000000584 -0.000000494 19 6 0.000000086 0.000000358 0.000000520 20 6 -0.000000413 0.000000882 0.000000616 21 6 0.000000310 -0.000000155 0.000001154 22 6 0.000000324 -0.000000739 -0.000000758 23 6 -0.000000273 0.000000704 0.000000597 24 6 0.000000075 -0.000000458 -0.000000665 25 6 0.000000235 0.000000157 0.000001374 26 6 -0.000000092 -0.000000759 -0.000000886 27 6 -0.000000169 -0.000000181 -0.000000449 28 6 0.000000074 -0.000000703 -0.000000756 29 6 -0.000000269 -0.000000045 -0.000000740 30 6 0.000000042 -0.000000238 -0.000000943 31 6 -0.000000256 -0.000000354 -0.000000885 32 1 -0.000000043 -0.000000170 -0.000000272 33 1 0.000000319 -0.000000349 0.000000337 34 1 0.000000313 -0.000000448 0.000000412 35 1 -0.000000389 0.000000449 -0.000000519 36 1 -0.000000427 0.000000485 -0.000000436 37 1 -0.000000346 0.000000176 -0.000000820 38 1 -0.000000155 0.000000377 0.000000513 39 1 -0.000000303 0.000000878 0.000000371 40 1 0.000000054 0.000000198 0.000000521 41 1 -0.000000446 0.000001203 0.000000699 42 1 0.000000436 -0.000000382 0.000001187 43 1 0.000000261 -0.000001105 -0.000000858 44 1 0.000000184 0.000000494 0.000001581 45 1 0.000000259 -0.000000911 -0.000001074 46 1 -0.000000163 0.000000092 -0.000000419 47 1 0.000000198 -0.000000853 -0.000001113 48 1 -0.000000262 0.000000218 -0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001581 RMS 0.000000545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000059 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 0.00D+00 DEPred=-2.45D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-5.29717626D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47576 0.52424 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 -0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 -0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 0.00000 -0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 -0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 -0.00000 0.00000 2.44919 R11 2.59867 -0.00000 -0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 -0.00000 0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 -0.00000 0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 0.00000 2.19793 R16 2.94199 -0.00000 -0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 -0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 -0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 -0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 -0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 -0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 -0.00000 0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 -0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 -0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 -0.00000 0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 -0.00000 0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 -0.00000 0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 -0.00000 0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 -0.00000 0.00000 2.04243 R39 2.04292 -0.00000 -0.00000 0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 -0.00000 0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 -0.00000 0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 -0.00000 0.00000 -0.00000 2.04291 R43 2.61882 0.00000 -0.00000 0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 -0.00000 -0.00000 0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 -0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 -0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 -0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 -0.00000 0.00000 2.05109 R51 2.70102 0.00000 -0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 -0.00000 -0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 -0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 -0.00000 0.00000 -0.00000 1.91170 A5 2.26842 -0.00000 -0.00000 0.00000 -0.00000 2.26842 A6 1.95711 -0.00000 0.00000 -0.00000 0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 -0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 -0.00000 0.00000 1.90713 A14 1.91769 -0.00000 -0.00000 0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 -0.00000 -0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 -0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 -0.00000 0.00000 -0.00000 1.88478 A21 1.91841 0.00000 0.00000 -0.00000 0.00000 1.91841 A22 1.90278 0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 0.00000 0.00000 -0.00000 0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 0.00000 -0.00000 1.95500 A26 1.90753 0.00000 -0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 -0.00000 0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 -0.00000 0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 -0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 -0.00000 0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 -0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 -0.00000 0.00000 1.89491 A36 1.98368 -0.00000 -0.00000 0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 -0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 0.00000 2.17761 A39 2.08186 0.00000 -0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 -0.00000 0.00000 2.04550 A41 2.15579 -0.00000 -0.00000 0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 -0.00000 0.00000 -0.00000 2.13190 A43 2.05467 0.00000 -0.00000 0.00000 0.00000 2.05467 A44 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 -0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 -0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 0.00000 2.04918 A49 2.11215 -0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 -0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 -0.00000 0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 -0.00000 0.00000 2.09242 A54 1.92817 -0.00000 -0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 -0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 0.00000 1.92203 A58 2.11033 -0.00000 -0.00000 0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 -0.00000 0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 0.00000 2.08622 A62 2.12766 0.00000 0.00000 -0.00000 0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 -0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 -0.00000 0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 -0.00000 0.00000 2.00544 A67 2.12206 -0.00000 -0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 -0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 0.00000 2.09853 A71 2.07661 -0.00000 -0.00000 0.00000 -0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 0.00000 2.10711 A73 2.07157 -0.00000 -0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 -0.00000 -0.00000 0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 0.00000 2.09081 A79 2.10281 0.00000 -0.00000 0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 -0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 -0.00000 0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 0.00000 2.09596 A84 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D3 -0.00480 -0.00000 -0.00000 -0.00000 -0.00000 -0.00480 D4 3.12486 -0.00000 0.00000 -0.00000 0.00000 3.12487 D5 -2.84284 0.00000 -0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 -0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 -0.00000 0.00000 -0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 -0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 -0.00000 -0.00000 0.00000 0.00000 1.93617 D14 -2.27057 -0.00000 -0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 -0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 -0.00000 0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 -0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 D23 -3.12614 0.00000 -0.00000 0.00000 -0.00000 -3.12614 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 -0.00000 0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 -0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 -0.00000 -0.00000 0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 -0.00000 0.00000 1.23792 D32 -2.99483 -0.00000 0.00000 -0.00000 0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 0.00000 -2.98587 D34 -0.83183 0.00000 0.00000 -0.00000 0.00000 -0.83183 D35 1.21861 -0.00000 0.00000 -0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 -0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 -0.00000 0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 -0.00000 0.00000 -0.00000 -0.83688 D41 -2.94568 0.00000 -0.00000 0.00000 -0.00000 -2.94568 D42 -2.98288 0.00000 -0.00000 0.00000 -0.00000 -2.98288 D43 1.21971 -0.00000 -0.00000 0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 -0.00000 0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 -0.00000 0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 -0.00000 0.00000 -0.00000 -2.96150 D47 1.21289 0.00000 -0.00000 0.00000 -0.00000 1.21289 D48 -3.04497 0.00000 -0.00000 -0.00000 -0.00000 -3.04497 D49 0.08918 0.00000 -0.00000 0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 -0.00000 0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 -0.00000 0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04855 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 -0.00000 0.00000 -0.00000 1.88658 D64 -1.23761 -0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23445 -0.00000 -0.00000 0.00000 -0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14731 -0.00000 -0.00000 0.00000 -0.00000 -0.14732 D68 3.01168 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 -0.00000 -0.00000 0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 -0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 -0.00000 0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 -0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 -0.00000 0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 -0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12475 0.00000 -0.00000 0.00000 -0.00000 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D89 -2.95817 -0.00000 -0.00004 -0.00000 -0.00004 -2.95821 D90 0.18628 -0.00000 -0.00004 -0.00000 -0.00004 0.18624 D91 0.20059 -0.00000 -0.00004 0.00000 -0.00004 0.20055 D92 -2.93815 -0.00000 -0.00004 0.00000 -0.00004 -2.93819 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 -0.00000 0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00000 -0.00000 -0.00000 0.02616 D103 0.00902 0.00000 -0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 -0.00000 -0.00000 -0.00000 -3.11828 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12314 D112 -0.01172 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.134579D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666343 2.622485 2 9 0 -3.555398 -0.966405 1.769297 3 9 0 -6.962338 -0.892111 -1.447332 4 8 0 -0.771058 0.250102 -1.225937 5 7 0 -2.107287 1.983596 0.748222 6 7 0 1.548476 -1.080828 0.259657 7 7 0 -1.831400 2.689220 -0.369672 8 7 0 -3.692635 3.487778 0.625272 9 7 0 8.589017 0.983231 -1.724632 10 6 0 -1.492579 -0.226754 -0.115883 11 6 0 -0.878226 -1.597556 0.293014 12 6 0 -1.353532 0.788753 1.046292 13 6 0 -2.971504 -0.419544 -0.464816 14 6 0 -0.803507 -2.546904 -0.904043 15 6 0 0.481440 -1.427269 0.908641 16 6 0 -3.932299 -0.775420 0.481626 17 6 0 -3.422677 -0.232982 -1.772410 18 6 0 2.645159 -0.978011 1.082927 19 6 0 -5.275447 -0.939931 0.183828 20 6 0 -4.760320 -0.388434 -2.123521 21 6 0 -3.225105 2.461883 1.316274 22 6 0 2.398285 -1.257583 2.404488 23 6 0 -5.667545 -0.739282 -1.133404 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810313 3.580031 -0.396369 26 6 0 5.129168 -0.655871 1.223945 27 6 0 3.962947 -0.088723 -0.816011 28 6 0 6.328591 -0.255234 0.657051 29 6 0 5.157633 0.313138 -1.393419 30 6 0 6.348405 0.233661 -0.657671 31 6 0 7.583534 0.646737 -1.246547 32 1 0 -1.543337 -2.020636 1.053524 33 1 0 -0.298604 1.051323 1.156142 34 1 0 -1.723738 0.385133 1.987496 35 1 0 -0.125569 -2.143524 -1.657493 36 1 0 -1.792202 -2.676842 -1.352156 37 1 0 -0.433343 -3.525590 -0.587622 38 1 0 -0.968633 1.203502 -1.299703 39 1 0 -2.689895 0.035165 -2.525502 40 1 0 -5.988764 -1.212164 0.953030 41 1 0 -5.102124 -0.241730 -3.142310 42 1 0 -3.647405 2.040627 2.217579 43 1 0 3.080206 -1.234542 3.243037 44 1 0 -2.879191 4.322342 -1.179260 45 1 0 5.130934 -1.048425 2.236101 46 1 0 3.033759 -0.031017 -1.373117 47 1 0 7.253816 -0.322657 1.220356 48 1 0 5.177841 0.690825 -2.410776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442748 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559713 4.266598 6.299652 0.000000 5 N 4.998820 3.441239 6.054888 2.947509 0.000000 6 N 2.562493 5.323686 8.682360 3.059183 4.795206 7 N 5.880289 4.572850 6.349316 2.794067 1.350446 8 N 7.090417 4.600801 5.845517 4.737629 2.188837 9 N 9.348664 12.786533 15.666474 9.401977 11.023913 10 C 3.819915 2.890710 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595660 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373025 4.137077 2.422745 2.827263 14 C 3.952126 4.149413 6.400367 2.815655 4.995524 15 C 1.750865 4.153215 7.826036 2.989774 4.285002 16 C 5.223335 1.355221 3.593833 3.736430 3.318721 17 C 6.226161 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238442 9.935471 4.302285 5.609714 19 C 6.538956 2.339440 2.347034 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138551 4.572966 21 C 5.876637 3.473828 5.731815 4.168592 1.341998 22 C 1.713969 5.994547 10.128738 5.049538 5.792119 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602625 11.069882 5.075484 6.561580 25 C 7.021416 5.090711 6.192244 3.991888 2.086369 26 C 4.708572 8.707211 12.385315 6.452548 7.717472 27 C 4.964608 7.998729 10.972960 4.763785 6.602202 28 C 6.082430 9.971765 13.471556 7.362474 8.728385 29 C 6.284086 9.357185 12.179869 5.931391 7.756037 30 C 6.762600 10.267212 13.381584 7.142125 8.748574 31 C 8.187966 11.652182 14.628422 8.364027 9.983902 32 H 2.799622 2.381622 6.073995 3.308868 4.055259 33 H 3.260594 3.879935 7.413525 2.557238 2.075300 34 H 3.274414 2.286754 6.393146 3.354398 2.058640 35 H 4.394227 4.989211 6.953532 2.516415 5.171827 36 H 4.824112 3.972143 5.470341 3.102527 5.121577 37 H 3.893252 4.674583 7.092396 3.844132 5.910813 38 H 5.154296 4.562741 6.351211 0.976446 2.469631 39 H 6.420029 4.494167 4.502894 2.327446 3.853970 40 H 6.955487 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599297 4.761566 5.390488 42 H 5.764209 3.041654 5.746416 4.830854 2.129372 43 H 2.451574 6.802576 11.089161 6.083430 6.594740 44 H 7.967114 6.092790 6.628308 4.585797 3.127419 45 H 4.443004 8.699253 12.642758 6.964581 7.987415 46 H 4.885011 7.359803 10.033391 3.818026 5.915158 47 H 6.789381 10.842272 14.475492 8.408983 9.652563 48 H 7.107214 9.822875 12.280791 6.081733 8.045099 6 7 8 9 10 6 N 0.000000 7 N 5.102243 0.000000 8 N 6.962405 2.256502 0.000000 9 N 7.600458 10.645722 12.752794 0.000000 10 C 3.180957 2.946543 4.380331 10.280599 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540590 2.417661 3.596303 10.323280 1.549594 13 C 4.625189 3.312598 4.120132 11.713264 1.531712 14 C 3.005894 5.362753 6.863181 10.067508 2.545410 15 C 1.296058 4.891707 6.454524 8.858749 2.527377 16 C 5.493763 4.140316 4.272345 12.835255 2.571047 17 C 5.436957 3.610970 4.434615 12.073204 2.543502 18 C 1.375158 5.966423 7.766618 6.859905 4.372918 19 C 6.825799 5.033742 4.722793 14.126717 3.861158 20 C 6.779370 4.596360 4.870404 13.425549 3.838605 21 C 6.037742 2.199207 1.322319 12.288491 3.504496 22 C 2.313810 6.415875 7.923596 7.771489 4.749073 23 C 7.357188 5.201339 4.986105 14.372409 4.327629 24 C 2.446966 6.678413 8.638370 5.392420 5.468736 25 C 6.415062 1.323831 1.353053 11.766579 4.038156 26 C 3.732532 7.885350 9.764857 4.832320 6.769550 27 C 2.823297 6.441323 8.571849 4.834790 5.501999 28 C 4.867138 8.735526 10.697481 3.509377 7.859322 29 C 4.207353 7.452543 9.616688 3.511854 6.793298 30 C 5.060503 8.545287 10.632860 2.592412 7.873154 31 C 6.455622 9.673760 11.778251 1.163095 9.187884 32 H 3.327577 4.928612 5.928364 10.927303 2.141985 33 H 2.959976 2.712983 4.211601 9.343088 2.162661 34 H 3.980183 3.297977 3.919007 10.976818 2.202735 35 H 2.758117 5.284294 7.046029 9.258785 2.814122 36 H 4.037986 5.455405 6.747178 11.013836 2.760630 37 H 3.259194 6.373848 7.828245 10.150135 3.496690 38 H 3.739733 1.953634 4.042726 9.569627 1.929140 39 H 5.192913 3.525426 4.780523 11.346985 2.703412 40 H 7.570205 5.852693 5.241096 14.983368 4.725387 41 H 7.517176 5.193807 5.485486 13.818743 4.710446 42 H 6.369781 3.226828 2.152147 12.899191 3.902478 43 H 3.357139 7.250617 8.661661 7.742303 5.762667 44 H 7.132248 2.102471 2.148145 11.956876 4.873165 45 H 4.091624 8.320705 10.051233 5.636787 7.076574 46 H 2.444202 5.663600 7.849831 5.658017 4.701775 47 H 5.835124 9.702615 11.605960 3.487270 8.848398 48 H 4.841720 7.568959 9.783960 3.491764 7.113577 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601159 4.884311 18 C 3.663611 4.371765 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396943 5.990150 5.387963 22 C 3.912727 4.484230 6.145718 4.781234 2.437344 23 C 5.070392 5.069189 2.796047 5.194128 6.515619 24 C 4.920591 5.483939 6.970592 5.317217 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132841 26 C 6.151600 6.644087 8.278203 6.580347 4.721847 27 C 5.190711 5.701148 6.951215 5.363720 4.109382 28 C 7.339793 7.762502 9.368957 7.652162 5.968763 29 C 6.551825 6.969481 8.214742 6.629820 5.495022 30 C 7.515408 7.907683 9.344762 7.677375 6.295498 31 C 8.888672 9.227590 10.637522 8.981041 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173320 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473931 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960713 2.863730 3.701962 6.235200 5.548602 43 H 4.950111 5.345787 7.143919 5.831277 3.498589 44 H 6.420019 4.446006 4.796294 7.181278 6.979341 45 H 6.339333 6.843915 8.563875 6.879211 4.850100 46 H 4.531409 5.076799 6.085979 4.612410 3.697333 47 H 8.283444 8.680551 10.363704 8.624430 6.868945 48 H 7.015919 7.390517 8.451715 6.966323 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417147 4.103816 6.807887 4.130215 4.723704 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387978 24 C 7.865156 7.703644 1.467805 9.218402 9.079861 25 C 4.582541 4.099701 7.261284 5.181078 4.747030 26 C 9.092607 9.071440 2.508776 10.460332 10.444090 27 C 8.030587 7.448688 2.476563 9.331247 8.825803 28 C 10.275564 10.049378 3.777757 11.633849 11.432991 29 C 9.344924 8.606021 3.756578 10.625773 9.969506 30 C 10.392743 9.845529 4.267535 11.713214 11.222277 31 C 11.731304 11.053828 5.696823 13.035217 12.418188 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576213 5.447885 5.721538 34 H 2.914149 4.171972 4.665155 4.198053 5.169110 35 H 4.575885 3.812387 4.067586 5.600030 4.977795 36 H 3.399732 2.967746 5.339086 4.184388 3.826427 37 H 4.577053 4.602294 4.331059 5.543171 5.560887 38 H 3.984040 2.882580 4.847207 5.034264 4.194023 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084566 42 H 3.320364 4.597805 7.070783 3.958584 5.097457 43 H 7.550589 8.273168 2.218366 8.902948 9.538851 44 H 5.463950 4.625817 7.983087 5.940670 5.159621 45 H 9.235524 9.481423 2.741139 10.607374 10.829534 46 H 7.247080 6.471923 2.660819 8.502535 7.838273 47 H 11.219620 11.088381 4.657047 12.587210 12.470979 48 H 9.670083 8.673514 4.626602 10.893234 10.000718 21 22 23 24 25 21 C 0.000000 22 C 6.829434 0.000000 23 C 4.713161 8.822864 0.000000 24 C 7.815458 2.537919 9.737218 0.000000 25 C 2.086972 7.640471 5.231009 7.968322 0.000000 26 C 8.917555 3.035368 11.051382 1.402877 9.143502 27 C 7.919617 3.766433 9.657657 1.403077 7.714461 28 C 9.954417 4.416509 12.138669 2.424502 9.966871 29 C 9.068067 4.950279 10.879323 2.424609 8.669190 30 C 10.025644 5.215753 12.064659 2.800011 9.754414 31 C 11.255643 6.621427 13.323848 4.229328 10.833239 32 H 4.794827 4.236005 4.840827 5.688540 5.922405 33 H 3.252650 3.763326 6.105228 4.577666 3.887588 34 H 2.649063 4.456846 5.153439 5.924504 4.131686 35 H 6.297634 4.863581 5.741085 4.854748 6.446500 36 H 5.964917 5.804038 4.338234 6.371786 6.410814 37 H 6.875216 4.702626 5.954684 5.379267 7.495093 38 H 3.676755 5.578002 5.087419 5.513401 3.139377 39 H 4.575440 7.201776 3.376996 7.304219 4.136881 40 H 4.611765 8.511838 2.163332 9.949846 5.906654 41 H 5.541813 9.383765 2.145451 9.744811 5.234352 42 H 1.080808 6.889375 4.799786 8.197956 3.146937 43 H 7.558632 1.081069 9.793960 2.946646 8.433481 44 H 3.131877 8.475292 5.779019 8.553485 1.081059 45 H 9.109981 2.745810 11.316195 2.163446 9.561167 46 H 7.254017 4.022262 8.733372 2.146481 6.938795 47 H 10.843000 5.084529 13.140598 3.409980 10.914736 48 H 9.361466 5.891434 11.013595 3.410165 8.730174 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812778 6.127530 8.077196 7.505800 8.383892 33 H 5.690326 4.832174 6.773174 6.067594 6.938387 34 H 6.973451 6.357876 8.186584 7.667401 8.495843 35 H 6.174792 4.652555 7.111887 5.832422 6.968715 36 H 7.656760 6.333053 8.709098 7.565837 8.673109 37 H 6.516025 5.584943 7.613685 6.829653 7.754288 38 H 6.856329 5.120965 7.694561 6.191338 7.408903 39 H 8.699059 6.870082 9.567971 7.933636 9.231418 40 H 11.135136 10.169965 12.358016 11.492368 12.525594 41 H 11.131712 9.360053 12.045603 10.422528 11.726638 42 H 9.235076 8.464884 10.355033 9.672239 10.556913 43 H 2.934252 4.309061 4.265956 5.311096 5.296439 44 H 9.730972 8.148883 10.445548 8.983881 10.106330 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250133 3.316146 0.000000 34 H 9.856611 2.587001 1.779317 0.000000 35 H 8.208818 3.061826 4.260696 4.715315 0.000000 36 H 9.947952 2.505960 4.735146 4.531408 1.776323 37 H 9.061612 2.488038 4.899694 4.856965 1.774671 38 H 8.570436 4.032745 2.550152 3.470676 3.470065 39 H 10.370781 4.283730 4.506146 4.628509 3.475039 40 H 13.874470 4.519463 6.127198 4.670324 6.485315 41 H 12.857262 5.782256 6.574380 6.174249 5.530605 42 H 11.835416 4.719744 3.649635 2.548351 6.702733 43 H 6.631405 5.175815 4.582211 5.222797 5.926081 44 H 11.089780 6.855888 4.776306 5.183149 7.044044 45 H 4.584501 6.847597 5.920738 7.007384 6.632507 46 H 4.601720 5.549503 4.321256 5.839579 3.811156 47 H 2.670963 8.961075 7.676652 9.038028 8.127293 48 H 2.672963 8.032909 6.545556 8.189630 6.060291 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088297 4.639654 2.414609 0.000000 40 H 5.007025 6.211944 6.009323 4.953640 0.000000 41 H 4.482187 6.253613 4.750751 2.505188 4.301126 42 H 6.199944 7.012996 4.499764 5.237893 4.202582 43 H 6.851013 5.680482 6.555428 8.257255 9.353654 44 H 7.085197 8.241495 3.659495 4.497564 6.696780 45 H 7.966000 6.713490 7.401203 9.220217 11.194676 46 H 5.503702 4.984962 4.189101 5.838886 9.392124 47 H 9.694867 8.521736 8.734330 10.631880 13.275112 48 H 7.813025 7.251719 6.267093 7.895842 11.816498 41 42 43 44 45 41 H 0.000000 42 H 6.004479 0.000000 43 H 10.426353 7.552419 0.000000 44 H 5.442954 4.163520 9.270926 0.000000 45 H 11.588509 9.306010 2.292171 10.230930 0.000000 46 H 8.328687 7.862745 4.770693 7.345222 4.296478 47 H 13.103764 11.198936 4.726711 11.402280 2.462743 48 H 10.348066 10.056271 6.330301 8.923021 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993003066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449519105 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1298 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3137. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2258 2031. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000202 -0.000000781 -0.000000347 2 9 0.000000215 -0.000000225 0.000000375 3 9 -0.000000193 0.000000903 0.000000808 4 8 -0.000000119 0.000000326 0.000000179 5 7 0.000000294 -0.000000156 0.000000953 6 7 0.000000307 -0.000000122 -0.000000401 7 7 0.000000235 0.000000267 0.000000843 8 7 0.000000505 0.000000014 0.000001409 9 7 -0.000000108 -0.000000189 -0.000000991 10 6 0.000000017 0.000000159 0.000000131 11 6 -0.000000147 -0.000000025 -0.000000381 12 6 0.000000219 -0.000000200 0.000000375 13 6 -0.000000002 0.000000358 0.000000328 14 6 -0.000000305 0.000000280 -0.000000555 15 6 0.000000088 -0.000000300 -0.000000460 16 6 -0.000000063 0.000000145 0.000000384 17 6 -0.000000357 0.000000713 0.000000339 18 6 -0.000000033 -0.000000487 -0.000000732 19 6 -0.000000087 0.000000342 0.000000476 20 6 -0.000000331 0.000000891 0.000000661 21 6 0.000000245 0.000000057 0.000001073 22 6 0.000000360 -0.000000791 -0.000000854 23 6 -0.000000202 0.000000728 0.000000580 24 6 -0.000000042 -0.000000458 -0.000000687 25 6 0.000000052 0.000000369 0.000001486 26 6 -0.000000018 -0.000000742 -0.000000945 27 6 -0.000000138 -0.000000144 -0.000000438 28 6 0.000000109 -0.000000716 -0.000000837 29 6 -0.000000338 -0.000000036 -0.000000695 30 6 -0.000000106 -0.000000329 -0.000000826 31 6 -0.000000010 -0.000000223 -0.000000954 32 1 -0.000000036 -0.000000195 -0.000000241 33 1 0.000000317 -0.000000295 0.000000336 34 1 0.000000304 -0.000000432 0.000000418 35 1 -0.000000381 0.000000450 -0.000000526 36 1 -0.000000407 0.000000482 -0.000000432 37 1 -0.000000336 0.000000164 -0.000000832 38 1 -0.000000110 0.000000427 0.000000488 39 1 -0.000000337 0.000000857 0.000000419 40 1 0.000000060 0.000000190 0.000000565 41 1 -0.000000445 0.000001197 0.000000715 42 1 0.000000499 -0.000000346 0.000001087 43 1 0.000000347 -0.000001110 -0.000000766 44 1 0.000000196 0.000000476 0.000001583 45 1 0.000000274 -0.000000995 -0.000001014 46 1 -0.000000134 0.000000134 -0.000000412 47 1 0.000000201 -0.000000890 -0.000001120 48 1 -0.000000259 0.000000257 -0.000000568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001583 RMS 0.000000545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000044 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= -2.18D-11 DEPred=-2.13D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.73612564D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95711 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 -0.00000 -0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04550 0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 -0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12486 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08919 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 0.00000 0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23760 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23445 D66 0.92455 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14731 D68 3.01169 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00000 0.00000 -3.12475 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95821 0.00000 0.00000 0.00003 0.00003 -2.95818 D90 0.18624 0.00000 0.00000 0.00003 0.00003 0.18627 D91 0.20055 0.00000 0.00000 0.00003 0.00003 0.20058 D92 -2.93819 0.00000 0.00000 0.00003 0.00003 -2.93816 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02616 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11828 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12314 -0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01172 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.569620D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666342 2.622488 2 9 0 -3.555396 -0.966395 1.769302 3 9 0 -6.962340 -0.892114 -1.447322 4 8 0 -0.771059 0.250095 -1.225942 5 7 0 -2.107283 1.983599 0.748211 6 7 0 1.548475 -1.080829 0.259658 7 7 0 -1.831395 2.689218 -0.369685 8 7 0 -3.692632 3.487779 0.625255 9 7 0 8.589015 0.983244 -1.724624 10 6 0 -1.492579 -0.226756 -0.115884 11 6 0 -0.878227 -1.597558 0.293017 12 6 0 -1.353529 0.788756 1.046286 13 6 0 -2.971504 -0.419546 -0.464815 14 6 0 -0.803509 -2.546909 -0.904037 15 6 0 0.481440 -1.427269 0.908643 16 6 0 -3.932298 -0.775416 0.481631 17 6 0 -3.422679 -0.232991 -1.772409 18 6 0 2.645159 -0.978012 1.082928 19 6 0 -5.275447 -0.939927 0.183835 20 6 0 -4.760323 -0.388443 -2.123517 21 6 0 -3.225102 2.461887 1.316261 22 6 0 2.398286 -1.257584 2.404489 23 6 0 -5.667546 -0.739285 -1.133397 24 6 0 3.930253 -0.573914 0.500100 25 6 0 -2.810309 3.580028 -0.396386 26 6 0 5.129172 -0.655907 1.223934 27 6 0 3.962941 -0.088685 -0.815996 28 6 0 6.328595 -0.255266 0.657041 29 6 0 5.157626 0.313180 -1.393402 30 6 0 6.348404 0.233667 -0.657666 31 6 0 7.583532 0.646747 -1.246540 32 1 0 -1.543338 -2.020634 1.053529 33 1 0 -0.298600 1.051325 1.156132 34 1 0 -1.723734 0.385140 1.987492 35 1 0 -0.125570 -2.143532 -1.657488 36 1 0 -1.792204 -2.676848 -1.352149 37 1 0 -0.433345 -3.525595 -0.587612 38 1 0 -0.968633 1.203494 -1.299711 39 1 0 -2.689898 0.035152 -2.525503 40 1 0 -5.988763 -1.212155 0.953040 41 1 0 -5.102128 -0.241744 -3.142306 42 1 0 -3.647402 2.040633 2.217568 43 1 0 3.080207 -1.234540 3.243037 44 1 0 -2.879187 4.322336 -1.179280 45 1 0 5.130942 -1.048493 2.236077 46 1 0 3.033748 -0.030953 -1.373093 47 1 0 7.253824 -0.322717 1.220336 48 1 0 5.177830 0.690895 -2.410748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559716 4.266599 6.299651 0.000000 5 N 4.998824 3.441238 6.054888 2.947509 0.000000 6 N 2.562494 5.323685 8.682360 3.059184 4.795203 7 N 5.880293 4.572849 6.349318 2.794067 1.350446 8 N 7.090421 4.600797 5.845513 4.737627 2.188837 9 N 9.348663 12.786529 15.666476 9.401977 11.023902 10 C 3.819917 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121702 6.367328 2.394273 3.813458 12 C 3.595664 2.907151 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952125 4.149416 6.400368 2.815654 4.995524 15 C 1.750866 4.153214 7.826035 2.989775 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318720 17 C 6.226161 3.619283 3.615152 2.750107 3.605144 18 C 2.538276 6.238440 9.935471 4.302287 5.609713 19 C 6.538955 2.339440 2.347033 4.867559 4.347733 20 C 7.382439 4.115813 2.357923 4.138550 4.572967 21 C 5.876641 3.473825 5.731811 4.168590 1.341998 22 C 1.713969 5.994546 10.128738 5.049541 5.792121 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602622 11.069882 5.075485 6.561576 25 C 7.021420 5.090709 6.192244 3.991887 2.086369 26 C 4.708571 8.707212 12.385316 6.452554 7.717485 27 C 4.964606 7.998721 10.972959 4.763778 6.602176 28 C 6.082429 9.971766 13.471558 7.362479 8.728394 29 C 6.284084 9.357177 12.179869 5.931385 7.756011 30 C 6.762599 10.267209 13.381585 7.142126 8.748565 31 C 8.187965 11.652178 14.628424 8.364027 9.983892 32 H 2.799622 2.381624 6.073993 3.308868 4.055260 33 H 3.260600 3.879935 7.413525 2.557238 2.075300 34 H 3.274416 2.286753 6.393147 3.354398 2.058640 35 H 4.394226 4.989213 6.953534 2.516414 5.171826 36 H 4.824111 3.972148 5.470342 3.102525 5.121577 37 H 3.893250 4.674586 7.092397 3.844132 5.910813 38 H 5.154300 4.562741 6.351212 0.976446 2.469631 39 H 6.420030 4.494167 4.502894 2.327446 3.853971 40 H 6.955486 2.578363 2.609984 5.840426 5.031966 41 H 8.335922 5.200134 2.599296 4.761566 5.390489 42 H 5.764212 3.041648 5.746411 4.830852 2.129372 43 H 2.451575 6.802575 11.089160 6.083433 6.594742 44 H 7.967118 6.092788 6.628308 4.585796 3.127420 45 H 4.443003 8.699258 12.642759 6.964591 7.987442 46 H 4.885009 7.359791 10.033389 3.818010 5.915113 47 H 6.789381 10.842275 14.475494 8.408992 9.652581 48 H 7.107212 9.822864 12.280791 6.081723 8.045059 6 7 8 9 10 6 N 0.000000 7 N 5.102240 0.000000 8 N 6.962401 2.256502 0.000000 9 N 7.600458 10.645711 12.752782 0.000000 10 C 3.180956 2.946544 4.380330 10.280596 0.000000 11 C 2.481331 4.441188 5.821675 10.017987 1.556832 12 C 3.540587 2.417661 3.596303 10.323271 1.549594 13 C 4.625189 3.312599 4.120129 11.713263 1.531712 14 C 3.005896 5.362753 6.863179 10.067514 2.545410 15 C 1.296058 4.891707 6.454523 8.858749 2.527378 16 C 5.493762 4.140317 4.272341 12.835253 2.571047 17 C 5.436957 3.610973 4.434612 12.073206 2.543502 18 C 1.375158 5.966423 7.766617 6.859904 4.372917 19 C 6.825798 5.033743 4.722789 14.126716 3.861158 20 C 6.779370 4.596362 4.870401 13.425552 3.838605 21 C 6.037739 2.199207 1.322318 12.288479 3.504494 22 C 2.313810 6.415878 7.923598 7.771487 4.749075 23 C 7.357188 5.201341 4.986101 14.372410 4.327629 24 C 2.446966 6.678410 8.638367 5.392420 5.468735 25 C 6.415059 1.323831 1.353053 11.766567 4.038156 26 C 3.732529 7.885365 9.764873 4.832321 6.769554 27 C 2.823300 6.441294 8.571819 4.834790 5.501991 28 C 4.867136 8.735536 10.697494 3.509378 7.859324 29 C 4.207355 7.452515 9.616658 3.511855 6.793291 30 C 5.060503 8.545278 10.632851 2.592413 7.873152 31 C 6.455622 9.673749 11.778240 1.163095 9.187882 32 H 3.327578 4.928613 5.928363 10.927304 2.141985 33 H 2.959972 2.712983 4.211602 9.343077 2.162661 34 H 3.980179 3.297977 3.919007 10.976808 2.202735 35 H 2.758119 5.284293 7.046027 9.258792 2.814122 36 H 4.037987 5.455405 6.747175 11.013842 2.760630 37 H 3.259197 6.373848 7.828244 10.150143 3.496690 38 H 3.739732 1.953634 4.042724 9.569623 1.929140 39 H 5.192913 3.525429 4.780521 11.346989 2.703412 40 H 7.570204 5.852694 5.241092 14.983366 4.725388 41 H 7.517177 5.193810 5.485484 13.818748 4.710446 42 H 6.369778 3.226828 2.152147 12.899180 3.902476 43 H 3.357138 7.250619 8.661663 7.742298 5.762668 44 H 7.132246 2.102471 2.148144 11.956864 4.873165 45 H 4.091619 8.320734 10.051266 5.636788 7.076581 46 H 2.444208 5.663549 7.849781 5.658017 4.701760 47 H 5.835121 9.702635 11.605985 3.487271 8.848404 48 H 4.841724 7.568915 9.783913 3.491764 7.113567 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853257 4.482001 17 C 3.549967 3.642855 1.395766 3.601159 4.884311 18 C 3.663611 4.371763 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874843 5.822766 20 C 4.729933 4.799968 2.439699 4.669314 6.144041 21 C 4.799369 2.524884 3.396940 5.990149 5.387963 22 C 3.912727 4.484232 6.145718 4.781233 2.437343 23 C 5.070391 5.069189 2.796047 5.194129 6.515618 24 C 4.920590 5.483935 6.970592 5.317219 3.576232 25 C 5.569166 3.463338 4.003406 6.467173 6.132841 26 C 6.151597 6.644096 8.278206 6.580338 4.721844 27 C 5.190714 5.701126 6.951210 5.363735 4.109383 28 C 7.339791 7.762507 9.368959 7.652156 5.968761 29 C 6.551827 6.969461 8.214738 6.629835 5.495023 30 C 7.515409 7.907676 9.344761 7.677379 6.295497 31 C 8.888673 9.227582 10.637522 8.981047 7.706235 32 H 1.095328 2.815804 2.628404 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051480 35 H 2.160799 4.173319 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728332 39 H 3.727191 3.887349 2.128965 3.585340 4.897900 40 H 5.167373 5.049529 3.426718 5.667201 6.473931 41 H 5.610794 5.714738 3.426387 5.366727 6.999421 42 H 4.960712 2.863731 3.701958 6.235198 5.548600 43 H 4.950111 5.345788 7.143920 5.831276 3.498589 44 H 6.420019 4.446006 4.796293 7.181277 6.979341 45 H 6.339327 6.843935 8.563879 6.879191 4.850095 46 H 4.531415 5.076763 6.085970 4.612439 3.697336 47 H 8.283441 8.680564 10.363708 8.624419 6.868942 48 H 7.015924 7.390487 8.451709 6.966345 6.128707 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971563 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417143 4.103813 6.807886 4.130211 4.723701 22 C 6.633714 7.237396 1.373183 7.994897 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865155 7.703645 1.467804 9.218401 9.079861 25 C 4.582539 4.099701 7.261283 5.181077 4.747031 26 C 9.092608 9.071443 2.508775 10.460333 10.444093 27 C 8.030581 7.448687 2.476562 9.331242 8.825803 28 C 10.275566 10.049382 3.777756 11.633851 11.432994 29 C 9.344919 8.606020 3.756577 10.625769 9.969506 30 C 10.392741 9.845531 4.267534 11.713213 11.222279 31 C 11.731303 11.053830 5.696823 13.035216 12.418191 32 H 2.754045 3.835820 4.316414 3.981574 4.806939 33 H 4.122584 4.470536 3.576211 5.447886 5.721539 34 H 2.914149 4.171973 4.665152 4.198053 5.169111 35 H 4.575888 3.812388 4.067587 5.600033 4.977796 36 H 3.399735 2.967745 5.339086 4.184391 3.826426 37 H 4.577055 4.602293 4.331059 5.543172 5.560887 38 H 3.984041 2.882582 4.847208 5.034264 4.194024 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320358 4.597801 7.070781 3.958578 5.097452 43 H 7.550588 8.273169 2.218365 8.902947 9.538852 44 H 5.463950 4.625817 7.983086 5.940670 5.159622 45 H 9.235528 9.481426 2.741138 10.607376 10.829536 46 H 7.247070 6.471919 2.660819 8.502529 7.838271 47 H 11.219623 11.088386 4.657047 12.587213 12.470983 48 H 9.670075 8.673511 4.626602 10.893229 10.000718 21 22 23 24 25 21 C 0.000000 22 C 6.829436 0.000000 23 C 4.713158 8.822863 0.000000 24 C 7.815454 2.537918 9.737218 0.000000 25 C 2.086972 7.640474 5.231009 7.968319 0.000000 26 C 8.917570 3.035369 11.051383 1.402877 9.143519 27 C 7.919590 3.766430 9.657655 1.403077 7.714431 28 C 9.954427 4.416508 12.138671 2.424502 9.966883 29 C 9.068040 4.950276 10.879321 2.424609 8.669160 30 C 10.025635 5.215750 12.064659 2.800011 9.754405 31 C 11.255632 6.621425 13.323849 4.229327 10.833229 32 H 4.794826 4.236005 4.840826 5.688540 5.922405 33 H 3.252652 3.763329 6.105228 4.577661 3.887587 34 H 2.649064 4.456845 5.153439 5.924499 4.131687 35 H 6.297632 4.863580 5.741087 4.854750 6.446499 36 H 5.964915 5.804037 4.338235 6.371788 6.410813 37 H 6.875215 4.702625 5.954684 5.379269 7.495092 38 H 3.676754 5.578005 5.087420 5.513401 3.139376 39 H 4.575439 7.201778 3.376996 7.304221 4.136881 40 H 4.611761 8.511836 2.163332 9.949844 5.906652 41 H 5.541810 9.383766 2.145451 9.744812 5.234353 42 H 1.080808 6.889377 4.799780 8.197952 3.146937 43 H 7.558635 1.081069 9.793959 2.946643 8.433483 44 H 3.131877 8.475295 5.779019 8.553482 1.081059 45 H 9.110011 2.745813 11.316197 2.163445 9.561200 46 H 7.253971 4.022258 8.733368 2.146481 6.938743 47 H 10.843022 5.084530 13.140601 3.409980 10.914760 48 H 9.361425 5.891430 11.013593 3.410165 8.730127 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428707 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812775 6.127532 8.077193 7.505803 8.383892 33 H 5.690337 4.832147 6.773181 6.067568 6.938378 34 H 6.973457 6.357855 8.186587 7.667381 8.495834 35 H 6.174782 4.652572 7.111881 5.832438 6.968720 36 H 7.656752 6.333067 8.709092 7.565851 8.673114 37 H 6.516011 5.584965 7.613675 6.829674 7.754294 38 H 6.856338 5.120950 7.694569 6.191323 7.408901 39 H 8.699063 6.870081 9.567975 7.933637 9.231421 40 H 11.135137 10.169960 12.358016 11.492364 12.525592 41 H 11.131714 9.360054 12.045607 10.422531 11.726641 42 H 9.235090 8.464858 10.355043 9.672214 10.556904 43 H 2.934254 4.309054 4.265955 5.311089 5.296435 44 H 9.730989 8.148853 10.445562 8.983849 10.106321 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782893 0.000000 33 H 8.250123 3.316147 0.000000 34 H 9.856602 2.587002 1.779317 0.000000 35 H 8.208824 3.061826 4.260694 4.715314 0.000000 36 H 9.947958 2.505960 4.735146 4.531409 1.776324 37 H 9.061619 2.488038 4.899694 4.856965 1.774671 38 H 8.570433 4.032745 2.550151 3.470676 3.470064 39 H 10.370784 4.283728 4.506147 4.628509 3.475038 40 H 13.874468 4.519462 6.127197 4.670324 6.485318 41 H 12.857267 5.782254 6.574381 6.174250 5.530606 42 H 11.835406 4.719742 3.649637 2.548351 6.702730 43 H 6.631401 5.175815 4.582214 5.222796 5.926080 44 H 11.089769 6.855888 4.776306 5.183149 7.044043 45 H 4.584502 6.847590 5.920764 7.007401 6.632487 46 H 4.601720 5.549508 4.321210 5.839547 3.811189 47 H 2.670963 8.961072 7.676667 9.038038 8.127282 48 H 2.672963 8.032914 6.545520 8.189602 6.060316 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088294 4.639652 2.414611 0.000000 40 H 5.007028 6.211946 6.009323 4.953640 0.000000 41 H 4.482186 6.253612 4.750752 2.505188 4.301126 42 H 6.199941 7.012994 4.499762 5.237890 4.202575 43 H 6.851013 5.680480 6.555431 8.257257 9.353652 44 H 7.085196 8.241495 3.659494 4.497565 6.696779 45 H 7.965981 6.713460 7.401220 9.220221 11.194678 46 H 5.503727 4.985001 4.189069 5.838883 9.392116 47 H 9.694856 8.521718 8.734344 10.631886 13.275115 48 H 7.813047 7.251752 6.267070 7.895841 11.816492 41 42 43 44 45 41 H 0.000000 42 H 6.004475 0.000000 43 H 10.426353 7.552421 0.000000 44 H 5.442955 4.163520 9.270929 0.000000 45 H 11.588510 9.306039 2.292181 10.230965 0.000000 46 H 8.328687 7.862702 4.770685 7.345169 4.296477 47 H 13.103768 11.198956 4.726713 11.402306 2.462744 48 H 10.348068 10.056233 6.330293 8.922970 4.961921 46 47 48 46 H 0.000000 47 H 4.961859 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4995124392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4451640192 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1885. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3483 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3610 233. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000395 -0.000000755 -0.000000711 2 9 0.000000179 -0.000000189 0.000000126 3 9 -0.000000260 0.000000901 0.000000779 4 8 -0.000000125 0.000000405 0.000000203 5 7 0.000000315 0.000000052 0.000000627 6 7 -0.000000255 -0.000000196 -0.000000610 7 7 0.000000064 0.000000236 0.000001120 8 7 0.000000240 0.000000258 0.000001500 9 7 -0.000000150 -0.000000192 -0.000000953 10 6 0.000000010 0.000000101 0.000000177 11 6 -0.000000094 0.000000031 -0.000000213 12 6 0.000000221 -0.000000149 0.000000499 13 6 -0.000000124 0.000000299 0.000000405 14 6 -0.000000276 0.000000258 -0.000000536 15 6 -0.000000093 -0.000000328 -0.000000383 16 6 -0.000000013 0.000000127 0.000000455 17 6 -0.000000198 0.000000722 0.000000481 18 6 0.000000181 -0.000000540 -0.000000438 19 6 0.000000083 0.000000350 0.000000558 20 6 -0.000000364 0.000000908 0.000000559 21 6 0.000000453 -0.000000268 0.000001236 22 6 0.000000226 -0.000000839 -0.000000519 23 6 -0.000000291 0.000000690 0.000000680 24 6 0.000000171 -0.000000433 -0.000000677 25 6 0.000000403 0.000000144 0.000001272 26 6 0.000000167 -0.000000715 -0.000000882 27 6 -0.000000105 -0.000000103 -0.000000615 28 6 0.000000062 -0.000000654 -0.000000947 29 6 -0.000000083 -0.000000023 -0.000000684 30 6 -0.000000011 -0.000000296 -0.000000848 31 6 -0.000000207 -0.000000313 -0.000000893 32 1 0.000000038 -0.000000141 -0.000000327 33 1 0.000000217 -0.000000323 0.000000337 34 1 0.000000342 -0.000000393 0.000000327 35 1 -0.000000394 0.000000428 -0.000000541 36 1 -0.000000388 0.000000481 -0.000000439 37 1 -0.000000348 0.000000180 -0.000000852 38 1 -0.000000096 0.000000396 0.000000448 39 1 -0.000000336 0.000000865 0.000000389 40 1 0.000000054 0.000000195 0.000000527 41 1 -0.000000467 0.000001208 0.000000656 42 1 0.000000461 -0.000000333 0.000001105 43 1 0.000000350 -0.000001103 -0.000000787 44 1 0.000000158 0.000000550 0.000001547 45 1 0.000000251 -0.000000945 -0.000001027 46 1 -0.000000235 0.000000100 -0.000000459 47 1 0.000000148 -0.000000857 -0.000001127 48 1 -0.000000279 0.000000205 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001547 RMS 0.000000543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000044 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= 9.09D-12 DEPred=-5.57D-12 R=-1.63D+00 Trust test=-1.63D+00 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-3.00704457D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95711 0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 -0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 -0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12486 -0.00000 0.00000 0.00001 0.00001 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 -0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00001 0.00001 1.93617 D14 -2.27057 0.00000 0.00000 0.00001 0.00001 -2.27056 D15 -0.20050 0.00000 0.00000 0.00001 0.00001 -0.20050 D16 -0.02250 -0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 -0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08919 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00000 -0.00000 1.88658 D64 -1.23760 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23445 -0.00000 0.00000 -0.00000 -0.00000 -2.23445 D66 0.92455 0.00000 0.00000 -0.00000 -0.00000 0.92455 D67 -0.14731 -0.00000 0.00000 -0.00000 -0.00000 -0.14731 D68 3.01169 0.00000 0.00000 -0.00000 -0.00000 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12475 0.00000 0.00000 -0.00001 -0.00001 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95818 -0.00000 0.00000 -0.00006 -0.00006 -2.95824 D90 0.18627 -0.00000 0.00000 -0.00006 -0.00006 0.18621 D91 0.20058 -0.00000 0.00000 -0.00007 -0.00007 0.20052 D92 -2.93816 -0.00000 0.00000 -0.00007 -0.00007 -2.93822 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00001 0.00001 3.12315 D112 -0.01172 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.808543D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666353 2.622480 2 9 0 -3.555398 -0.966410 1.769294 3 9 0 -6.962338 -0.892104 -1.447332 4 8 0 -0.771058 0.250106 -1.225936 5 7 0 -2.107286 1.983594 0.748228 6 7 0 1.548476 -1.080828 0.259655 7 7 0 -1.831400 2.689221 -0.369664 8 7 0 -3.692633 3.487777 0.625285 9 7 0 8.589017 0.983228 -1.724633 10 6 0 -1.492579 -0.226754 -0.115884 11 6 0 -0.878227 -1.597557 0.293009 12 6 0 -1.353531 0.788750 1.046294 13 6 0 -2.971504 -0.419542 -0.464817 14 6 0 -0.803507 -2.546902 -0.904051 15 6 0 0.481440 -1.427272 0.908637 16 6 0 -3.932299 -0.775421 0.481625 17 6 0 -3.422678 -0.232976 -1.772410 18 6 0 2.645159 -0.978012 1.082926 19 6 0 -5.275447 -0.939930 0.183826 20 6 0 -4.760321 -0.388427 -2.123521 21 6 0 -3.225103 2.461881 1.316283 22 6 0 2.398284 -1.257590 2.404485 23 6 0 -5.667545 -0.739277 -1.133405 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810313 3.580032 -0.396358 26 6 0 5.129162 -0.655839 1.223957 27 6 0 3.962952 -0.088754 -0.816023 28 6 0 6.328586 -0.255202 0.657062 29 6 0 5.157638 0.313106 -1.393431 30 6 0 6.348405 0.233659 -0.657672 31 6 0 7.583534 0.646734 -1.246548 32 1 0 -1.543338 -2.020639 1.053518 33 1 0 -0.298603 1.051319 1.156144 34 1 0 -1.723737 0.385127 1.987497 35 1 0 -0.125568 -2.143520 -1.657499 36 1 0 -1.792202 -2.676838 -1.352165 37 1 0 -0.433344 -3.525589 -0.587632 38 1 0 -0.968634 1.203505 -1.299701 39 1 0 -2.689896 0.035173 -2.525502 40 1 0 -5.988764 -1.212165 0.953028 41 1 0 -5.102125 -0.241720 -3.142309 42 1 0 -3.647401 2.040622 2.217588 43 1 0 3.080203 -1.234554 3.243035 44 1 0 -2.879192 4.322345 -1.179247 45 1 0 5.130926 -1.048364 2.236123 46 1 0 3.033767 -0.031072 -1.373137 47 1 0 7.253807 -0.322599 1.220376 48 1 0 5.177849 0.690767 -2.410797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559713 4.266599 6.299652 0.000000 5 N 4.998821 3.441239 6.054887 2.947510 0.000000 6 N 2.562493 5.323686 8.682360 3.059184 4.795204 7 N 5.880290 4.572849 6.349314 2.794067 1.350446 8 N 7.090417 4.600801 5.845518 4.737630 2.188837 9 N 9.348665 12.786533 15.666475 9.401977 11.023914 10 C 3.819916 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595661 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373025 4.137077 2.422745 2.827263 14 C 3.952125 4.149414 6.400368 2.815655 4.995524 15 C 1.750865 4.153214 7.826036 2.989774 4.285002 16 C 5.223334 1.355221 3.593832 3.736430 3.318721 17 C 6.226161 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238441 9.935471 4.302285 5.609712 19 C 6.538955 2.339440 2.347033 4.867560 4.347734 20 C 7.382439 4.115813 2.357923 4.138551 4.572966 21 C 5.876637 3.473829 5.731816 4.168593 1.341998 22 C 1.713969 5.994546 10.128738 5.049538 5.792118 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602624 11.069882 5.075484 6.561578 25 C 7.021416 5.090710 6.192242 3.991888 2.086369 26 C 4.708572 8.707206 12.385314 6.452543 7.717455 27 C 4.964609 7.998733 10.972962 4.763791 6.602219 28 C 6.082430 9.971761 13.471555 7.362470 8.728371 29 C 6.284088 9.357189 12.179871 5.931396 7.756053 30 C 6.762601 10.267212 13.381585 7.142125 8.748574 31 C 8.187967 11.652182 14.628423 8.364027 9.983903 32 H 2.799622 2.381622 6.073994 3.308868 4.055259 33 H 3.260595 3.879935 7.413525 2.557238 2.075300 34 H 3.274414 2.286754 6.393146 3.354398 2.058640 35 H 4.394226 4.989212 6.953534 2.516416 5.171828 36 H 4.824112 3.972144 5.470342 3.102526 5.121577 37 H 3.893251 4.674582 7.092397 3.844133 5.910812 38 H 5.154298 4.562741 6.351210 0.976446 2.469632 39 H 6.420029 4.494167 4.502894 2.327446 3.853970 40 H 6.955487 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599297 4.761566 5.390488 42 H 5.764208 3.041656 5.746419 4.830855 2.129372 43 H 2.451573 6.802574 11.089160 6.083431 6.594740 44 H 7.967115 6.092789 6.628306 4.585797 3.127419 45 H 4.443004 8.699245 12.642757 6.964574 7.987385 46 H 4.885012 7.359812 10.033395 3.818040 5.915192 47 H 6.789381 10.842265 14.475489 8.408977 9.652539 48 H 7.107215 9.822882 12.280794 6.081741 8.045125 6 7 8 9 10 6 N 0.000000 7 N 5.102242 0.000000 8 N 6.962403 2.256502 0.000000 9 N 7.600458 10.645725 12.752796 0.000000 10 C 3.180957 2.946543 4.380332 10.280599 0.000000 11 C 2.481331 4.441187 5.821676 10.017986 1.556831 12 C 3.540589 2.417661 3.596303 10.323281 1.549594 13 C 4.625189 3.312597 4.120133 11.713264 1.531712 14 C 3.005895 5.362753 6.863182 10.067506 2.545411 15 C 1.296058 4.891707 6.454524 8.858749 2.527377 16 C 5.493763 4.140315 4.272345 12.835255 2.571047 17 C 5.436958 3.610969 4.434617 12.073204 2.543502 18 C 1.375158 5.966423 7.766616 6.859906 4.372917 19 C 6.825799 5.033741 4.722793 14.126717 3.861158 20 C 6.779371 4.596358 4.870405 13.425550 3.838605 21 C 6.037740 2.199207 1.322319 12.288491 3.504497 22 C 2.313810 6.415875 7.923593 7.771491 4.749073 23 C 7.357189 5.201337 4.986106 14.372409 4.327629 24 C 2.446966 6.678413 8.638368 5.392421 5.468735 25 C 6.415061 1.323830 1.353053 11.766581 4.038156 26 C 3.732534 7.885333 9.764836 4.832320 6.769545 27 C 2.823294 6.441343 8.571868 4.834791 5.502005 28 C 4.867139 8.735512 10.697463 3.509378 7.859317 29 C 4.207350 7.452561 9.616706 3.511855 6.793302 30 C 5.060503 8.545288 10.632860 2.592412 7.873154 31 C 6.455622 9.673762 11.778252 1.163095 9.187884 32 H 3.327578 4.928611 5.928364 10.927303 2.141985 33 H 2.959973 2.712984 4.211601 9.343088 2.162661 34 H 3.980181 3.297977 3.919007 10.976818 2.202735 35 H 2.758118 5.284294 7.046032 9.258783 2.814123 36 H 4.037987 5.455404 6.747179 11.013834 2.760630 37 H 3.259196 6.373848 7.828246 10.150134 3.496690 38 H 3.739734 1.953634 4.042727 9.569629 1.929140 39 H 5.192914 3.525425 4.780525 11.346986 2.703412 40 H 7.570205 5.852692 5.241096 14.983368 4.725388 41 H 7.517177 5.193805 5.485488 13.818743 4.710446 42 H 6.369779 3.226828 2.152147 12.899191 3.902479 43 H 3.357138 7.250618 8.661659 7.742307 5.762667 44 H 7.132248 2.102471 2.148145 11.956879 4.873165 45 H 4.091629 8.320677 10.051198 5.636786 7.076567 46 H 2.444195 5.663639 7.849870 5.658017 4.701786 47 H 5.835126 9.702591 11.605931 3.487270 8.848392 48 H 4.841716 7.568991 9.783993 3.491765 7.113585 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529638 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853256 4.482002 17 C 3.549968 3.642855 1.395766 3.601160 4.884311 18 C 3.663612 4.371763 5.852717 4.278176 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396944 5.990151 5.387963 22 C 3.912727 4.484229 6.145717 4.781234 2.437344 23 C 5.070392 5.069189 2.796047 5.194129 6.515619 24 C 4.920591 5.483937 6.970592 5.317218 3.576232 25 C 5.569166 3.463338 4.003406 6.467174 6.132841 26 C 6.151603 6.644074 8.278200 6.580357 4.721849 27 C 5.190708 5.701160 6.951219 5.363709 4.109380 28 C 7.339795 7.762490 9.368954 7.652170 5.968764 29 C 6.551822 6.969492 8.214745 6.629810 5.495021 30 C 7.515408 7.907683 9.344762 7.677374 6.295498 31 C 8.888671 9.227591 10.637522 8.981040 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845612 1.092650 3.454758 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051481 35 H 2.160799 4.173320 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413268 2.709760 3.774832 3.728332 39 H 3.727192 3.887349 2.128965 3.585342 4.897901 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610795 5.714737 3.426387 5.366729 6.999421 42 H 4.960714 2.863730 3.701965 6.235201 5.548601 43 H 4.950110 5.345786 7.143919 5.831276 3.498589 44 H 6.420019 4.446006 4.796293 7.181278 6.979341 45 H 6.339339 6.843893 8.563870 6.879230 4.850104 46 H 4.531403 5.076824 6.085987 4.612387 3.697329 47 H 8.283447 8.680534 10.363699 8.624443 6.868947 48 H 7.015914 7.390535 8.451721 6.966305 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417148 4.103817 6.807885 4.130216 4.723706 22 C 6.633713 7.237395 1.373183 7.994897 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865156 7.703644 1.467805 9.218401 9.079861 25 C 4.582540 4.099700 7.261282 5.181076 4.747030 26 C 9.092603 9.071439 2.508776 10.460329 10.444089 27 C 8.030590 7.448692 2.476563 9.331250 8.825806 28 C 10.275561 10.049377 3.777757 11.633847 11.432989 29 C 9.344927 8.606024 3.756578 10.625775 9.969508 30 C 10.392743 9.845530 4.267536 11.713214 11.222278 31 C 11.731305 11.053829 5.696824 13.035217 12.418189 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576210 5.447885 5.721539 34 H 2.914149 4.171973 4.665153 4.198053 5.169110 35 H 4.575887 3.812389 4.067587 5.600032 4.977797 36 H 3.399733 2.967746 5.339087 4.184389 3.826428 37 H 4.577053 4.602294 4.331061 5.543171 5.560888 38 H 3.984040 2.882579 4.847208 5.034263 4.194022 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084566 42 H 3.320366 4.597808 7.070779 3.958587 5.097460 43 H 7.550588 8.273168 2.218366 8.902947 9.538851 44 H 5.463949 4.625816 7.983086 5.940669 5.159619 45 H 9.235519 9.481421 2.741141 10.607369 10.829533 46 H 7.247087 6.471929 2.660819 8.502541 7.838278 47 H 11.219615 11.088378 4.657048 12.587205 12.470977 48 H 9.670088 8.673518 4.626602 10.893239 10.000721 21 22 23 24 25 21 C 0.000000 22 C 6.829431 0.000000 23 C 4.713163 8.822863 0.000000 24 C 7.815455 2.537919 9.737218 0.000000 25 C 2.086972 7.640471 5.231008 7.968321 0.000000 26 C 8.917536 3.035367 11.051380 1.402877 9.143483 27 C 7.919634 3.766436 9.657660 1.403077 7.714482 28 C 9.954400 4.416508 12.138668 2.424502 9.966854 29 C 9.068083 4.950282 10.879325 2.424609 8.669210 30 C 10.025644 5.215754 12.064659 2.800012 9.754415 31 C 11.255643 6.621429 13.323848 4.229328 10.833241 32 H 4.794827 4.236005 4.840827 5.688540 5.922405 33 H 3.252650 3.763325 6.105228 4.577663 3.887588 34 H 2.649063 4.456843 5.153439 5.924502 4.131686 35 H 6.297635 4.863581 5.741087 4.854748 6.446501 36 H 5.964918 5.804038 4.338235 6.371787 6.410814 37 H 6.875217 4.702627 5.954684 5.379269 7.495093 38 H 3.676756 5.578004 5.087418 5.513402 3.139377 39 H 4.575442 7.201777 3.376996 7.304220 4.136881 40 H 4.611766 8.511837 2.163332 9.949845 5.906652 41 H 5.541815 9.383765 2.145451 9.744811 5.234352 42 H 1.080808 6.889371 4.799789 8.197952 3.146937 43 H 7.558630 1.081069 9.793959 2.946647 8.433481 44 H 3.131877 8.475291 5.779017 8.553485 1.081059 45 H 9.109948 2.745807 11.316193 2.163446 9.561134 46 H 7.254051 4.022266 8.733377 2.146481 6.938836 47 H 10.842974 5.084528 13.140595 3.409980 10.914709 48 H 9.361495 5.891437 11.013598 3.410166 8.730210 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812781 6.127527 8.077198 7.505797 8.383892 33 H 5.690309 4.832190 6.773161 6.067607 6.938387 34 H 6.973438 6.357886 8.186573 7.667410 8.495843 35 H 6.174802 4.652541 7.111894 5.832410 6.968714 36 H 7.656770 6.333042 8.709105 7.565827 8.673108 37 H 6.516042 5.584928 7.613698 6.829639 7.754288 38 H 6.856321 5.120979 7.694554 6.191349 7.408905 39 H 8.699058 6.870085 9.567970 7.933639 9.231418 40 H 11.135133 10.169968 12.358013 11.492371 12.525594 41 H 11.131712 9.360055 12.045603 10.422530 11.726638 42 H 9.235056 8.464899 10.355016 9.672253 10.556911 43 H 2.934250 4.309066 4.265955 5.311102 5.296443 44 H 9.730952 8.148905 10.445532 8.983902 10.106332 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250133 3.316146 0.000000 34 H 9.856611 2.587000 1.779317 0.000000 35 H 8.208816 3.061827 4.260695 4.715315 0.000000 36 H 9.947950 2.505961 4.735146 4.531408 1.776323 37 H 9.061611 2.488038 4.899693 4.856964 1.774671 38 H 8.570438 4.032744 2.550153 3.470677 3.470066 39 H 10.370781 4.283730 4.506147 4.628509 3.475041 40 H 13.874470 4.519463 6.127198 4.670324 6.485317 41 H 12.857263 5.782256 6.574380 6.174249 5.530608 42 H 11.835416 4.719744 3.649635 2.548350 6.702735 43 H 6.631409 5.175814 4.582211 5.222795 5.926080 44 H 11.089782 6.855887 4.776307 5.183149 7.044045 45 H 4.584501 6.847603 5.920710 7.007362 6.632525 46 H 4.601720 5.549497 4.321287 5.839601 3.811128 47 H 2.670963 8.961079 7.676631 9.038011 8.127306 48 H 2.672964 8.032905 6.545578 8.189646 6.060270 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967124 4.812267 0.000000 39 H 3.088297 4.639655 2.414608 0.000000 40 H 5.007026 6.211944 6.009322 4.953640 0.000000 41 H 4.482188 6.253614 4.750750 2.505188 4.301125 42 H 6.199946 7.012997 4.499765 5.237895 4.202585 43 H 6.851013 5.680481 6.555431 8.257256 9.353652 44 H 7.085196 8.241495 3.659495 4.497564 6.696778 45 H 7.966018 6.713519 7.401189 9.220216 11.194672 46 H 5.503680 4.984930 4.189128 5.838892 9.392130 47 H 9.694879 8.521756 8.734319 10.631878 13.275108 48 H 7.813007 7.251696 6.267112 7.895846 11.816502 41 42 43 44 45 41 H 0.000000 42 H 6.004482 0.000000 43 H 10.426353 7.552415 0.000000 44 H 5.442952 4.163520 9.270927 0.000000 45 H 11.588509 9.305977 2.292161 10.230897 0.000000 46 H 8.328690 7.862775 4.770699 7.345265 4.296478 47 H 13.103763 11.198910 4.726709 11.402252 2.462742 48 H 10.348068 10.056297 6.330308 8.923059 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864514 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992266596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448782801 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3187 614. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000161 -0.000000710 -0.000000414 2 9 0.000000193 -0.000000221 0.000000340 3 9 -0.000000301 0.000000887 0.000000772 4 8 -0.000000190 0.000000362 0.000000174 5 7 0.000000275 -0.000000103 0.000000904 6 7 0.000000125 -0.000000197 -0.000000427 7 7 0.000000160 0.000000162 0.000000993 8 7 0.000000394 0.000000043 0.000001401 9 7 -0.000000187 -0.000000236 -0.000000975 10 6 -0.000000051 0.000000179 0.000000181 11 6 -0.000000007 -0.000000112 -0.000000322 12 6 0.000000218 -0.000000172 0.000000369 13 6 -0.000000088 0.000000343 0.000000287 14 6 -0.000000363 0.000000298 -0.000000527 15 6 0.000000078 -0.000000290 -0.000000423 16 6 0.000000103 0.000000188 0.000000351 17 6 -0.000000297 0.000000707 0.000000428 18 6 0.000000080 -0.000000427 -0.000000687 19 6 -0.000000124 0.000000330 0.000000490 20 6 -0.000000292 0.000000909 0.000000608 21 6 0.000000419 -0.000000070 0.000001074 22 6 0.000000247 -0.000000870 -0.000000808 23 6 -0.000000122 0.000000737 0.000000628 24 6 -0.000000069 -0.000000446 -0.000000756 25 6 0.000000176 0.000000412 0.000001412 26 6 0.000000137 -0.000000717 -0.000000929 27 6 -0.000000081 -0.000000072 -0.000000562 28 6 0.000000108 -0.000000666 -0.000001024 29 6 -0.000000219 -0.000000049 -0.000000593 30 6 -0.000000116 -0.000000355 -0.000000832 31 6 -0.000000086 -0.000000203 -0.000000874 32 1 -0.000000002 -0.000000191 -0.000000275 33 1 0.000000262 -0.000000275 0.000000332 34 1 0.000000315 -0.000000414 0.000000379 35 1 -0.000000378 0.000000446 -0.000000535 36 1 -0.000000379 0.000000475 -0.000000432 37 1 -0.000000334 0.000000170 -0.000000860 38 1 -0.000000063 0.000000395 0.000000489 39 1 -0.000000362 0.000000849 0.000000431 40 1 0.000000058 0.000000183 0.000000590 41 1 -0.000000452 0.000001198 0.000000707 42 1 0.000000484 -0.000000312 0.000001069 43 1 0.000000432 -0.000001102 -0.000000727 44 1 0.000000157 0.000000501 0.000001589 45 1 0.000000255 -0.000001035 -0.000000953 46 1 -0.000000153 0.000000132 -0.000000418 47 1 0.000000163 -0.000000896 -0.000001103 48 1 -0.000000286 0.000000236 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001589 RMS 0.000000542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000031 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= 4.82D-11 DEPred=-1.81D-11 R=-2.67D+00 Trust test=-2.67D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.68762475D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 -0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 -0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88477 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 0.00000 0.00000 -0.00000 -0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99060 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23760 D65 -2.23445 0.00000 0.00000 0.00000 0.00000 -2.23445 D66 0.92455 -0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14731 0.00000 0.00000 0.00000 0.00000 -0.14731 D68 3.01169 -0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95824 0.00000 0.00000 0.00004 0.00004 -2.95819 D90 0.18621 0.00000 0.00000 0.00004 0.00004 0.18625 D91 0.20052 0.00000 0.00000 0.00005 0.00005 0.20056 D92 -2.93822 0.00000 0.00000 0.00005 0.00005 -2.93818 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-9.183435D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666344 2.622486 2 9 0 -3.555397 -0.966400 1.769300 3 9 0 -6.962340 -0.892111 -1.447325 4 8 0 -0.771059 0.250098 -1.225940 5 7 0 -2.107284 1.983597 0.748216 6 7 0 1.548475 -1.080828 0.259657 7 7 0 -1.831396 2.689219 -0.369679 8 7 0 -3.692631 3.487779 0.625263 9 7 0 8.589015 0.983239 -1.724627 10 6 0 -1.492579 -0.226756 -0.115884 11 6 0 -0.878227 -1.597558 0.293015 12 6 0 -1.353530 0.788754 1.046288 13 6 0 -2.971504 -0.419545 -0.464816 14 6 0 -0.803508 -2.546907 -0.904041 15 6 0 0.481440 -1.427269 0.908642 16 6 0 -3.932298 -0.775418 0.481629 17 6 0 -3.422679 -0.232986 -1.772409 18 6 0 2.645159 -0.978012 1.082927 19 6 0 -5.275447 -0.939928 0.183832 20 6 0 -4.760323 -0.388438 -2.123518 21 6 0 -3.225102 2.461885 1.316267 22 6 0 2.398285 -1.257586 2.404488 23 6 0 -5.667546 -0.739283 -1.133399 24 6 0 3.930253 -0.573914 0.500100 25 6 0 -2.810309 3.580030 -0.396377 26 6 0 5.129169 -0.655886 1.223941 27 6 0 3.962944 -0.088706 -0.816004 28 6 0 6.328592 -0.255247 0.657047 29 6 0 5.157629 0.313158 -1.393411 30 6 0 6.348404 0.233665 -0.657667 31 6 0 7.583533 0.646743 -1.246542 32 1 0 -1.543338 -2.020636 1.053525 33 1 0 -0.298601 1.051323 1.156136 34 1 0 -1.723735 0.385136 1.987494 35 1 0 -0.125570 -2.143528 -1.657492 36 1 0 -1.792203 -2.676846 -1.352154 37 1 0 -0.433345 -3.525593 -0.587618 38 1 0 -0.968633 1.203497 -1.299708 39 1 0 -2.689898 0.035159 -2.525503 40 1 0 -5.988763 -1.212159 0.953036 41 1 0 -5.102127 -0.241736 -3.142307 42 1 0 -3.647402 2.040630 2.217573 43 1 0 3.080206 -1.234544 3.243036 44 1 0 -2.879187 4.322340 -1.179270 45 1 0 5.130937 -1.048455 2.236091 46 1 0 3.033754 -0.030989 -1.373107 47 1 0 7.253819 -0.322682 1.220348 48 1 0 5.177836 0.690857 -2.410763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559715 4.266599 6.299651 0.000000 5 N 4.998822 3.441239 6.054887 2.947509 0.000000 6 N 2.562494 5.323685 8.682360 3.059184 4.795203 7 N 5.880291 4.572850 6.349317 2.794067 1.350446 8 N 7.090419 4.600800 5.845515 4.737628 2.188837 9 N 9.348663 12.786530 15.666476 9.401977 11.023905 10 C 3.819916 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121701 6.367328 2.394273 3.813458 12 C 3.595662 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149415 6.400368 2.815655 4.995524 15 C 1.750866 4.153214 7.826035 2.989775 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318721 17 C 6.226161 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238440 9.935471 4.302286 5.609712 19 C 6.538955 2.339440 2.347034 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138550 4.572966 21 C 5.876639 3.473827 5.731813 4.168591 1.341998 22 C 1.713969 5.994546 10.128738 5.049541 5.792120 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602622 11.069882 5.075485 6.561576 25 C 7.021417 5.090711 6.192245 3.991887 2.086369 26 C 4.708572 8.707210 12.385315 6.452551 7.717476 27 C 4.964607 7.998724 10.972960 4.763782 6.602189 28 C 6.082429 9.971764 13.471557 7.362477 8.728387 29 C 6.284085 9.357180 12.179870 5.931389 7.756024 30 C 6.762600 10.267209 13.381585 7.142126 8.748567 31 C 8.187965 11.652179 14.628424 8.364027 9.983895 32 H 2.799622 2.381622 6.073994 3.308868 4.055260 33 H 3.260597 3.879935 7.413525 2.557238 2.075300 34 H 3.274415 2.286753 6.393146 3.354398 2.058640 35 H 4.394226 4.989212 6.953534 2.516414 5.171826 36 H 4.824112 3.972146 5.470342 3.102526 5.121578 37 H 3.893251 4.674584 7.092397 3.844132 5.910813 38 H 5.154298 4.562742 6.351211 0.976446 2.469631 39 H 6.420030 4.494167 4.502894 2.327446 3.853970 40 H 6.955485 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599296 4.761566 5.390488 42 H 5.764210 3.041652 5.746413 4.830853 2.129372 43 H 2.451574 6.802575 11.089160 6.083433 6.594742 44 H 7.967116 6.092790 6.628309 4.585797 3.127420 45 H 4.443004 8.699254 12.642758 6.964586 7.987425 46 H 4.885010 7.359797 10.033391 3.818019 5.915137 47 H 6.789381 10.842272 14.475493 8.408987 9.652569 48 H 7.107213 9.822870 12.280792 6.081728 8.045079 6 7 8 9 10 6 N 0.000000 7 N 5.102240 0.000000 8 N 6.962402 2.256502 0.000000 9 N 7.600458 10.645714 12.752786 0.000000 10 C 3.180956 2.946543 4.380331 10.280597 0.000000 11 C 2.481331 4.441188 5.821676 10.017987 1.556832 12 C 3.540588 2.417661 3.596303 10.323274 1.549594 13 C 4.625189 3.312599 4.120131 11.713263 1.531712 14 C 3.005895 5.362753 6.863180 10.067511 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493762 4.140317 4.272343 12.835253 2.571047 17 C 5.436958 3.610972 4.434614 12.073205 2.543502 18 C 1.375158 5.966422 7.766616 6.859905 4.372917 19 C 6.825798 5.033743 4.722791 14.126716 3.861158 20 C 6.779370 4.596361 4.870402 13.425551 3.838605 21 C 6.037739 2.199207 1.322319 12.288483 3.504495 22 C 2.313810 6.415877 7.923597 7.771488 4.749074 23 C 7.357189 5.201340 4.986104 14.372410 4.327629 24 C 2.446966 6.678410 8.638367 5.392420 5.468735 25 C 6.415059 1.323831 1.353053 11.766570 4.038156 26 C 3.732530 7.885355 9.764862 4.832320 6.769551 27 C 2.823298 6.441308 8.571833 4.834790 5.501995 28 C 4.867137 8.735528 10.697484 3.509378 7.859322 29 C 4.207354 7.452528 9.616672 3.511854 6.793294 30 C 5.060503 8.545281 10.632853 2.592413 7.873152 31 C 6.455622 9.673752 11.778243 1.163095 9.187882 32 H 3.327578 4.928612 5.928364 10.927304 2.141985 33 H 2.959972 2.712983 4.211601 9.343081 2.162661 34 H 3.980180 3.297977 3.919007 10.976811 2.202735 35 H 2.758119 5.284293 7.046028 9.258789 2.814122 36 H 4.037987 5.455405 6.747177 11.013839 2.760630 37 H 3.259196 6.373848 7.828245 10.150140 3.496690 38 H 3.739733 1.953634 4.042725 9.569624 1.929140 39 H 5.192914 3.525428 4.780522 11.346988 2.703412 40 H 7.570204 5.852694 5.241095 14.983367 4.725388 41 H 7.517177 5.193808 5.485485 13.818746 4.710446 42 H 6.369779 3.226828 2.152147 12.899183 3.902477 43 H 3.357138 7.250618 8.661662 7.742301 5.762668 44 H 7.132246 2.102471 2.148144 11.956867 4.873165 45 H 4.091622 8.320717 10.051246 5.636787 7.076577 46 H 2.444204 5.663576 7.849807 5.658016 4.701768 47 H 5.835123 9.702622 11.605969 3.487271 8.848400 48 H 4.841722 7.568937 9.783936 3.491764 7.113572 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482001 17 C 3.549968 3.642855 1.395766 3.601160 4.884311 18 C 3.663611 4.371763 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874843 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396941 5.990150 5.387963 22 C 3.912727 4.484231 6.145718 4.781233 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920590 5.483936 6.970592 5.317218 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132841 26 C 6.151599 6.644090 8.278204 6.580343 4.721846 27 C 5.190712 5.701137 6.951213 5.363727 4.109382 28 C 7.339793 7.762502 9.368957 7.652160 5.968762 29 C 6.551826 6.969470 8.214740 6.629827 5.495023 30 C 7.515408 7.907678 9.344761 7.677377 6.295498 31 C 8.888672 9.227585 10.637522 8.981044 7.706235 32 H 1.095328 2.815804 2.628404 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051480 35 H 2.160799 4.173319 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887349 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667201 6.473931 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960713 2.863731 3.701960 6.235199 5.548601 43 H 4.950111 5.345788 7.143920 5.831276 3.498589 44 H 6.420019 4.446006 4.796294 7.181278 6.979340 45 H 6.339330 6.843923 8.563876 6.879203 4.850097 46 H 4.531412 5.076781 6.085975 4.612423 3.697334 47 H 8.283443 8.680555 10.363706 8.624426 6.868944 48 H 7.015921 7.390502 8.451713 6.966333 6.128706 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971563 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417145 4.103814 6.807886 4.130213 4.723703 22 C 6.633713 7.237396 1.373183 7.994897 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865155 7.703645 1.467805 9.218401 9.079861 25 C 4.582541 4.099701 7.261282 5.181078 4.747031 26 C 9.092607 9.071442 2.508775 10.460332 10.444092 27 C 8.030584 7.448688 2.476562 9.331245 8.825804 28 C 10.275564 10.049380 3.777756 11.633849 11.432992 29 C 9.344921 8.606021 3.756577 10.625771 9.969507 30 C 10.392742 9.845531 4.267535 11.713213 11.222279 31 C 11.731303 11.053830 5.696823 13.035216 12.418190 32 H 2.754045 3.835821 4.316415 3.981574 4.806939 33 H 4.122584 4.470536 3.576211 5.447885 5.721539 34 H 2.914149 4.171972 4.665153 4.198053 5.169110 35 H 4.575887 3.812389 4.067587 5.600032 4.977797 36 H 3.399734 2.967746 5.339086 4.184390 3.826427 37 H 4.577055 4.602294 4.331060 5.543172 5.560888 38 H 3.984041 2.882581 4.847208 5.034264 4.194023 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413615 41 H 3.845286 2.167312 8.855233 3.403045 1.084565 42 H 3.320361 4.597803 7.070781 3.958581 5.097454 43 H 7.550588 8.273169 2.218366 8.902947 9.538852 44 H 5.463951 4.625818 7.983086 5.940671 5.159622 45 H 9.235525 9.481425 2.741139 10.607374 10.829535 46 H 7.247075 6.471922 2.660819 8.502532 7.838273 47 H 11.219621 11.088383 4.657047 12.587210 12.470981 48 H 9.670079 8.673513 4.626602 10.893232 10.000719 21 22 23 24 25 21 C 0.000000 22 C 6.829435 0.000000 23 C 4.713159 8.822863 0.000000 24 C 7.815454 2.537918 9.737218 0.000000 25 C 2.086972 7.640473 5.231010 7.968319 0.000000 26 C 8.917560 3.035368 11.051382 1.402877 9.143508 27 C 7.919603 3.766431 9.657656 1.403077 7.714446 28 C 9.954419 4.416508 12.138670 2.424502 9.966874 29 C 9.068053 4.950278 10.879323 2.424609 8.669174 30 C 10.025638 5.215751 12.064659 2.800011 9.754407 31 C 11.255635 6.621426 13.323849 4.229327 10.833231 32 H 4.794827 4.236005 4.840826 5.688540 5.922406 33 H 3.252651 3.763328 6.105228 4.577662 3.887587 34 H 2.649064 4.456845 5.153439 5.924500 4.131686 35 H 6.297633 4.863580 5.741087 4.854749 6.446499 36 H 5.964916 5.804037 4.338235 6.371787 6.410814 37 H 6.875216 4.702625 5.954685 5.379268 7.495093 38 H 3.676754 5.578005 5.087420 5.513401 3.139377 39 H 4.575439 7.201778 3.376996 7.304221 4.136881 40 H 4.611764 8.511836 2.163332 9.949844 5.906654 41 H 5.541811 9.383766 2.145451 9.744812 5.234353 42 H 1.080808 6.889376 4.799782 8.197952 3.146937 43 H 7.558634 1.081069 9.793959 2.946644 8.433482 44 H 3.131877 8.475293 5.779020 8.553482 1.081059 45 H 9.109992 2.745811 11.316196 2.163445 9.561179 46 H 7.253995 4.022261 8.733371 2.146481 6.938770 47 H 10.843007 5.084529 13.140599 3.409980 10.914744 48 H 9.361445 5.891432 11.013594 3.410165 8.730151 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127531 8.077195 7.505801 8.383892 33 H 5.690329 4.832160 6.773175 6.067580 6.938381 34 H 6.973452 6.357865 8.186584 7.667390 8.495837 35 H 6.174788 4.652563 7.111885 5.832430 6.968718 36 H 7.656757 6.333060 8.709096 7.565844 8.673112 37 H 6.516020 5.584954 7.613681 6.829663 7.754292 38 H 6.856333 5.120958 7.694564 6.191331 7.408901 39 H 8.699062 6.870083 9.567974 7.933637 9.231420 40 H 11.135136 10.169962 12.358015 11.492366 12.525593 41 H 11.131714 9.360054 12.045606 10.422531 11.726641 42 H 9.235080 8.464870 10.355035 9.672225 10.556906 43 H 2.934253 4.309058 4.265955 5.311093 5.296437 44 H 9.730977 8.148867 10.445552 8.983864 10.106323 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250126 3.316147 0.000000 34 H 9.856605 2.587001 1.779317 0.000000 35 H 8.208822 3.061827 4.260694 4.715315 0.000000 36 H 9.947955 2.505960 4.735146 4.531408 1.776324 37 H 9.061616 2.488038 4.899694 4.856965 1.774671 38 H 8.570434 4.032745 2.550151 3.470676 3.470064 39 H 10.370783 4.283729 4.506147 4.628509 3.475039 40 H 13.874469 4.519462 6.127197 4.670323 6.485318 41 H 12.857265 5.782255 6.574380 6.174249 5.530607 42 H 11.835409 4.719743 3.649636 2.548351 6.702732 43 H 6.631403 5.175814 4.582213 5.222796 5.926080 44 H 11.089772 6.855888 4.776306 5.183149 7.044044 45 H 4.584501 6.847594 5.920748 7.007390 6.632498 46 H 4.601720 5.549505 4.321234 5.839563 3.811171 47 H 2.670963 8.961074 7.676657 9.038031 8.127289 48 H 2.672963 8.032911 6.545538 8.189616 6.060303 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088296 4.639654 2.414610 0.000000 40 H 5.007028 6.211946 6.009323 4.953640 0.000000 41 H 4.482187 6.253613 4.750752 2.505188 4.301126 42 H 6.199943 7.012996 4.499763 5.237891 4.202578 43 H 6.851013 5.680480 6.555431 8.257257 9.353652 44 H 7.085197 8.241495 3.659494 4.497565 6.696781 45 H 7.965992 6.713477 7.401211 9.220220 11.194676 46 H 5.503713 4.984980 4.189087 5.838886 9.392120 47 H 9.694863 8.521729 8.734336 10.631884 13.275112 48 H 7.813035 7.251734 6.267082 7.895843 11.816495 41 42 43 44 45 41 H 0.000000 42 H 6.004476 0.000000 43 H 10.426354 7.552420 0.000000 44 H 5.442955 4.163520 9.270928 0.000000 45 H 11.588510 9.306021 2.292175 10.230944 0.000000 46 H 8.328688 7.862724 4.770689 7.345197 4.296478 47 H 13.103767 11.198943 4.726712 11.402289 2.462744 48 H 10.348068 10.056252 6.330297 8.922996 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4994349771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450865717 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3344 2940. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000360 -0.000000864 -0.000000598 2 9 0.000000195 -0.000000204 0.000000238 3 9 -0.000000222 0.000000904 0.000000794 4 8 -0.000000117 0.000000364 0.000000210 5 7 0.000000224 -0.000000008 0.000000808 6 7 -0.000000188 -0.000000238 -0.000000549 7 7 0.000000225 0.000000314 0.000000954 8 7 0.000000395 0.000000115 0.000001576 9 7 -0.000000156 -0.000000194 -0.000000948 10 6 -0.000000002 0.000000097 0.000000141 11 6 -0.000000107 0.000000025 -0.000000260 12 6 0.000000219 -0.000000220 0.000000441 13 6 -0.000000074 0.000000337 0.000000370 14 6 -0.000000270 0.000000292 -0.000000549 15 6 0.000000064 -0.000000208 -0.000000467 16 6 -0.000000054 0.000000136 0.000000394 17 6 -0.000000238 0.000000720 0.000000447 18 6 0.000000056 -0.000000585 -0.000000604 19 6 0.000000025 0.000000345 0.000000540 20 6 -0.000000348 0.000000904 0.000000594 21 6 0.000000299 -0.000000122 0.000001174 22 6 0.000000266 -0.000000748 -0.000000505 23 6 -0.000000282 0.000000694 0.000000656 24 6 0.000000169 -0.000000444 -0.000000636 25 6 0.000000225 0.000000189 0.000001290 26 6 0.000000138 -0.000000719 -0.000000862 27 6 -0.000000168 -0.000000128 -0.000000603 28 6 0.000000050 -0.000000664 -0.000000913 29 6 -0.000000101 -0.000000024 -0.000000692 30 6 0.000000002 -0.000000287 -0.000000848 31 6 -0.000000149 -0.000000297 -0.000000930 32 1 0.000000010 -0.000000168 -0.000000303 33 1 0.000000270 -0.000000300 0.000000336 34 1 0.000000330 -0.000000402 0.000000365 35 1 -0.000000403 0.000000422 -0.000000521 36 1 -0.000000391 0.000000484 -0.000000430 37 1 -0.000000346 0.000000183 -0.000000845 38 1 -0.000000099 0.000000417 0.000000461 39 1 -0.000000338 0.000000862 0.000000398 40 1 0.000000061 0.000000195 0.000000532 41 1 -0.000000464 0.000001204 0.000000669 42 1 0.000000498 -0.000000319 0.000001062 43 1 0.000000348 -0.000001092 -0.000000775 44 1 0.000000180 0.000000525 0.000001556 45 1 0.000000250 -0.000000948 -0.000001047 46 1 -0.000000220 0.000000105 -0.000000440 47 1 0.000000164 -0.000000869 -0.000001119 48 1 -0.000000284 0.000000222 -0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001576 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000032 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= -4.73D-11 DEPred=-9.18D-12 R= 5.15D+00 Trust test= 5.15D+00 RLast= 9.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.24510009D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 -0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 -0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88477 0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 -0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D4 3.12487 -0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 -0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00000 -0.00000 1.88658 D64 -1.23760 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23445 -0.00000 0.00000 -0.00000 -0.00000 -2.23445 D66 0.92455 -0.00000 0.00000 -0.00000 -0.00000 0.92455 D67 -0.14731 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01169 -0.00000 0.00000 -0.00000 -0.00000 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 -0.00000 -0.00000 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95819 -0.00000 0.00000 -0.00005 -0.00005 -2.95824 D90 0.18625 -0.00000 0.00000 -0.00005 -0.00005 0.18621 D91 0.20056 -0.00000 0.00000 -0.00005 -0.00005 0.20051 D92 -2.93818 -0.00000 0.00000 -0.00005 -0.00005 -2.93823 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.164602D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666352 2.622480 2 9 0 -3.555398 -0.966411 1.769294 3 9 0 -6.962338 -0.892104 -1.447334 4 8 0 -0.771058 0.250108 -1.225936 5 7 0 -2.107287 1.983594 0.748230 6 7 0 1.548476 -1.080829 0.259654 7 7 0 -1.831402 2.689222 -0.369662 8 7 0 -3.692635 3.487776 0.625289 9 7 0 8.589019 0.983224 -1.724634 10 6 0 -1.492579 -0.226753 -0.115883 11 6 0 -0.878226 -1.597557 0.293008 12 6 0 -1.353532 0.788750 1.046295 13 6 0 -2.971504 -0.419542 -0.464817 14 6 0 -0.803506 -2.546900 -0.904053 15 6 0 0.481441 -1.427271 0.908636 16 6 0 -3.932299 -0.775421 0.481624 17 6 0 -3.422678 -0.232975 -1.772410 18 6 0 2.645159 -0.978012 1.082925 19 6 0 -5.275447 -0.939930 0.183825 20 6 0 -4.760321 -0.388426 -2.123522 21 6 0 -3.225104 2.461879 1.316286 22 6 0 2.398283 -1.257588 2.404485 23 6 0 -5.667545 -0.739277 -1.133406 24 6 0 3.930254 -0.573914 0.500098 25 6 0 -2.810316 3.580032 -0.396354 26 6 0 5.129162 -0.655833 1.223959 27 6 0 3.962954 -0.088761 -0.816025 28 6 0 6.328585 -0.255197 0.657064 29 6 0 5.157640 0.313098 -1.393434 30 6 0 6.348406 0.233657 -0.657672 31 6 0 7.583535 0.646731 -1.246549 32 1 0 -1.543337 -2.020639 1.053516 33 1 0 -0.298603 1.051319 1.156145 34 1 0 -1.723737 0.385126 1.987498 35 1 0 -0.125568 -2.143518 -1.657500 36 1 0 -1.792201 -2.676836 -1.352167 37 1 0 -0.433344 -3.525588 -0.587634 38 1 0 -0.968635 1.203507 -1.299700 39 1 0 -2.689896 0.035175 -2.525502 40 1 0 -5.988764 -1.212166 0.953026 41 1 0 -5.102124 -0.241718 -3.142310 42 1 0 -3.647402 2.040619 2.217591 43 1 0 3.080203 -1.234552 3.243035 44 1 0 -2.879195 4.322345 -1.179243 45 1 0 5.130925 -1.048354 2.236127 46 1 0 3.033770 -0.031083 -1.373142 47 1 0 7.253806 -0.322590 1.220380 48 1 0 5.177852 0.690754 -2.410802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559713 4.266599 6.299652 0.000000 5 N 4.998820 3.441239 6.054887 2.947510 0.000000 6 N 2.562493 5.323686 8.682360 3.059184 4.795206 7 N 5.880289 4.572848 6.349313 2.794067 1.350446 8 N 7.090416 4.600800 5.845518 4.737630 2.188836 9 N 9.348665 12.786535 15.666475 9.401978 11.023918 10 C 3.819915 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595660 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149414 6.400368 2.815655 4.995524 15 C 1.750865 4.153214 7.826036 2.989774 4.285002 16 C 5.223334 1.355221 3.593832 3.736430 3.318721 17 C 6.226161 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238441 9.935471 4.302285 5.609713 19 C 6.538955 2.339440 2.347033 4.867560 4.347733 20 C 7.382439 4.115813 2.357923 4.138551 4.572966 21 C 5.876636 3.473828 5.731816 4.168593 1.341998 22 C 1.713969 5.994546 10.128737 5.049538 5.792117 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602624 11.069883 5.075485 6.561580 25 C 7.021416 5.090709 6.192241 3.991888 2.086369 26 C 4.708572 8.707206 12.385314 6.452543 7.717454 27 C 4.964609 7.998735 10.972963 4.763793 6.602225 28 C 6.082430 9.971761 13.471555 7.362470 8.728370 29 C 6.284088 9.357191 12.179872 5.931398 7.756059 30 C 6.762602 10.267213 13.381585 7.142126 8.748577 31 C 8.187968 11.652183 14.628423 8.364028 9.983907 32 H 2.799622 2.381622 6.073995 3.308868 4.055259 33 H 3.260595 3.879935 7.413525 2.557238 2.075300 34 H 3.274413 2.286754 6.393146 3.354398 2.058640 35 H 4.394226 4.989212 6.953534 2.516416 5.171828 36 H 4.824112 3.972145 5.470342 3.102526 5.121577 37 H 3.893252 4.674582 7.092396 3.844133 5.910812 38 H 5.154298 4.562741 6.351209 0.976446 2.469632 39 H 6.420029 4.494167 4.502894 2.327446 3.853971 40 H 6.955487 2.578363 2.609984 5.840426 5.031966 41 H 8.335922 5.200134 2.599297 4.761566 5.390488 42 H 5.764206 3.041655 5.746420 4.830855 2.129372 43 H 2.451573 6.802574 11.089159 6.083430 6.594738 44 H 7.967115 6.092788 6.628304 4.585798 3.127419 45 H 4.443003 8.699244 12.642757 6.964573 7.987381 46 H 4.885013 7.359815 10.033396 3.818043 5.915202 47 H 6.789381 10.842264 14.475489 8.408976 9.652537 48 H 7.107216 9.822884 12.280795 6.081744 8.045134 6 7 8 9 10 6 N 0.000000 7 N 5.102244 0.000000 8 N 6.962405 2.256502 0.000000 9 N 7.600457 10.645729 12.752801 0.000000 10 C 3.180957 2.946543 4.380332 10.280600 0.000000 11 C 2.481331 4.441187 5.821677 10.017986 1.556831 12 C 3.540590 2.417661 3.596303 10.323283 1.549594 13 C 4.625190 3.312597 4.120133 11.713265 1.531712 14 C 3.005894 5.362753 6.863182 10.067505 2.545410 15 C 1.296058 4.891707 6.454524 8.858749 2.527378 16 C 5.493763 4.140314 4.272345 12.835256 2.571047 17 C 5.436958 3.610969 4.434617 12.073205 2.543502 18 C 1.375158 5.966424 7.766616 6.859906 4.372918 19 C 6.825799 5.033740 4.722793 14.126718 3.861158 20 C 6.779371 4.596358 4.870406 13.425550 3.838605 21 C 6.037742 2.199207 1.322319 12.288495 3.504497 22 C 2.313810 6.415874 7.923592 7.771491 4.749072 23 C 7.357189 5.201337 4.986106 14.372410 4.327629 24 C 2.446966 6.678415 8.638370 5.392421 5.468736 25 C 6.415063 1.323830 1.353053 11.766587 4.038156 26 C 3.732534 7.885332 9.764835 4.832320 6.769545 27 C 2.823293 6.441350 8.571875 4.834791 5.502007 28 C 4.867139 8.735512 10.697463 3.509378 7.859317 29 C 4.207350 7.452568 9.616713 3.511855 6.793304 30 C 5.060503 8.545292 10.632863 2.592412 7.873154 31 C 6.455622 9.673766 11.778256 1.163095 9.187885 32 H 3.327578 4.928611 5.928364 10.927303 2.141985 33 H 2.959975 2.712984 4.211601 9.343091 2.162661 34 H 3.980182 3.297977 3.919007 10.976820 2.202735 35 H 2.758117 5.284295 7.046032 9.258782 2.814123 36 H 4.037986 5.455404 6.747179 11.013832 2.760630 37 H 3.259195 6.373848 7.828246 10.150132 3.496690 38 H 3.739735 1.953634 4.042727 9.569631 1.929140 39 H 5.192914 3.525426 4.780526 11.346986 2.703412 40 H 7.570205 5.852691 5.241095 14.983369 4.725388 41 H 7.517177 5.193805 5.485489 13.818744 4.710446 42 H 6.369781 3.226828 2.152147 12.899194 3.902479 43 H 3.357138 7.250617 8.661658 7.742307 5.762666 44 H 7.132250 2.102471 2.148145 11.956885 4.873165 45 H 4.091630 8.320673 10.051193 5.636786 7.076566 46 H 2.444194 5.663650 7.849880 5.658017 4.701789 47 H 5.835127 9.702590 11.605929 3.487270 8.848391 48 H 4.841716 7.569001 9.784003 3.491765 7.113587 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853256 4.482002 17 C 3.549968 3.642855 1.395766 3.601160 4.884311 18 C 3.663611 4.371764 5.852717 4.278176 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396944 5.990151 5.387963 22 C 3.912727 4.484228 6.145717 4.781235 2.437343 23 C 5.070392 5.069189 2.796047 5.194129 6.515619 24 C 4.920591 5.483938 6.970592 5.317217 3.576232 25 C 5.569166 3.463338 4.003406 6.467174 6.132841 26 C 6.151603 6.644073 8.278199 6.580358 4.721849 27 C 5.190707 5.701165 6.951221 5.363706 4.109380 28 C 7.339796 7.762490 9.368953 7.652171 5.968764 29 C 6.551822 6.969496 8.214747 6.629807 5.495021 30 C 7.515408 7.907685 9.344763 7.677373 6.295498 31 C 8.888671 9.227593 10.637523 8.981039 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051481 35 H 2.160799 4.173320 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413268 2.709760 3.774832 3.728332 39 H 3.727192 3.887349 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667200 6.473932 41 H 5.610795 5.714737 3.426387 5.366729 6.999421 42 H 4.960714 2.863730 3.701965 6.235201 5.548601 43 H 4.950110 5.345785 7.143918 5.831277 3.498589 44 H 6.420019 4.446006 4.796292 7.181278 6.979341 45 H 6.339340 6.843889 8.563869 6.879233 4.850104 46 H 4.531402 5.076831 6.085989 4.612382 3.697328 47 H 8.283447 8.680532 10.363699 8.624445 6.868947 48 H 7.015914 7.390541 8.451723 6.966301 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417147 4.103818 6.807885 4.130216 4.723707 22 C 6.633713 7.237394 1.373183 7.994897 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865156 7.703645 1.467805 9.218402 9.079861 25 C 4.582539 4.099700 7.261283 5.181075 4.747029 26 C 9.092603 9.071438 2.508776 10.460329 10.444089 27 C 8.030592 7.448693 2.476563 9.331251 8.825807 28 C 10.275561 10.049377 3.777757 11.633847 11.432989 29 C 9.344929 8.606025 3.756578 10.625777 9.969509 30 C 10.392744 9.845530 4.267536 11.713215 11.222278 31 C 11.731306 11.053829 5.696824 13.035218 12.418189 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576211 5.447885 5.721539 34 H 2.914149 4.171973 4.665153 4.198053 5.169110 35 H 4.575887 3.812389 4.067587 5.600032 4.977797 36 H 3.399733 2.967746 5.339086 4.184389 3.826427 37 H 4.577053 4.602294 4.331061 5.543171 5.560887 38 H 3.984040 2.882579 4.847209 5.034263 4.194021 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084566 42 H 3.320366 4.597809 7.070780 3.958587 5.097461 43 H 7.550587 8.273168 2.218366 8.902946 9.538851 44 H 5.463948 4.625815 7.983087 5.940667 5.159618 45 H 9.235518 9.481420 2.741141 10.607369 10.829533 46 H 7.247089 6.471931 2.660819 8.502543 7.838279 47 H 11.219614 11.088378 4.657048 12.587205 12.470976 48 H 9.670090 8.673519 4.626602 10.893241 10.000722 21 22 23 24 25 21 C 0.000000 22 C 6.829430 0.000000 23 C 4.713163 8.822863 0.000000 24 C 7.815457 2.537919 9.737219 0.000000 25 C 2.086972 7.640470 5.231007 7.968323 0.000000 26 C 8.917534 3.035366 11.051380 1.402877 9.143482 27 C 7.919640 3.766436 9.657660 1.403077 7.714489 28 C 9.954400 4.416508 12.138668 2.424502 9.966854 29 C 9.068089 4.950282 10.879326 2.424610 8.669218 30 C 10.025647 5.215754 12.064659 2.800012 9.754419 31 C 11.255647 6.621429 13.323849 4.229328 10.833246 32 H 4.794826 4.236005 4.840827 5.688540 5.922405 33 H 3.252650 3.763324 6.105228 4.577665 3.887588 34 H 2.649063 4.456842 5.153440 5.924503 4.131686 35 H 6.297636 4.863581 5.741087 4.854748 6.446501 36 H 5.964918 5.804038 4.338235 6.371786 6.410814 37 H 6.875217 4.702628 5.954684 5.379268 7.495093 38 H 3.676756 5.578003 5.087418 5.513403 3.139378 39 H 4.575443 7.201776 3.376996 7.304220 4.136881 40 H 4.611766 8.511837 2.163332 9.949846 5.906651 41 H 5.541815 9.383765 2.145451 9.744811 5.234351 42 H 1.080808 6.889370 4.799790 8.197953 3.146937 43 H 7.558629 1.081069 9.793958 2.946647 8.433480 44 H 3.131877 8.475291 5.779015 8.553487 1.081059 45 H 9.109943 2.745806 11.316193 2.163446 9.561130 46 H 7.254060 4.022266 8.733378 2.146481 6.938847 47 H 10.842971 5.084528 13.140595 3.409980 10.914707 48 H 9.361504 5.891437 11.013599 3.410166 8.730221 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812781 6.127526 8.077198 7.505797 8.383892 33 H 5.690308 4.832195 6.773160 6.067612 6.938389 34 H 6.973436 6.357890 8.186573 7.667414 8.495844 35 H 6.174803 4.652538 7.111895 5.832407 6.968713 36 H 7.656771 6.333040 8.709105 7.565824 8.673107 37 H 6.516044 5.584923 7.613699 6.829635 7.754287 38 H 6.856320 5.120983 7.694554 6.191353 7.408907 39 H 8.699058 6.870086 9.567970 7.933639 9.231419 40 H 11.135133 10.169969 12.358013 11.492372 12.525595 41 H 11.131712 9.360055 12.045603 10.422530 11.726639 42 H 9.235055 8.464904 10.355015 9.672259 10.556914 43 H 2.934249 4.309067 4.265955 5.311102 5.296443 44 H 9.730952 8.148913 10.445532 8.983911 10.106336 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250136 3.316146 0.000000 34 H 9.856613 2.587000 1.779317 0.000000 35 H 8.208815 3.061827 4.260695 4.715315 0.000000 36 H 9.947949 2.505961 4.735146 4.531408 1.776323 37 H 9.061609 2.488038 4.899694 4.856964 1.774671 38 H 8.570440 4.032744 2.550153 3.470677 3.470066 39 H 10.370782 4.283730 4.506146 4.628509 3.475040 40 H 13.874471 4.519463 6.127198 4.670324 6.485317 41 H 12.857263 5.782256 6.574380 6.174250 5.530607 42 H 11.835419 4.719744 3.649635 2.548350 6.702735 43 H 6.631410 5.175814 4.582210 5.222793 5.926080 44 H 11.089788 6.855887 4.776307 5.183149 7.044046 45 H 4.584501 6.847604 5.920706 7.007358 6.632528 46 H 4.601720 5.549497 4.321296 5.839606 3.811122 47 H 2.670963 8.961079 7.676629 9.038009 8.127307 48 H 2.672964 8.032904 6.545585 8.189651 6.060266 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967124 4.812267 0.000000 39 H 3.088296 4.639654 2.414608 0.000000 40 H 5.007026 6.211944 6.009322 4.953640 0.000000 41 H 4.482187 6.253613 4.750750 2.505188 4.301125 42 H 6.199946 7.012997 4.499765 5.237896 4.202584 43 H 6.851013 5.680482 6.555430 8.257255 9.353652 44 H 7.085196 8.241495 3.659495 4.497564 6.696776 45 H 7.966020 6.713523 7.401187 9.220216 11.194671 46 H 5.503676 4.984923 4.189135 5.838893 9.392132 47 H 9.694881 8.521759 8.734318 10.631878 13.275108 48 H 7.813003 7.251689 6.267118 7.895847 11.816504 41 42 43 44 45 41 H 0.000000 42 H 6.004483 0.000000 43 H 10.426352 7.552413 0.000000 44 H 5.442952 4.163520 9.270926 0.000000 45 H 11.588509 9.305972 2.292159 10.230893 0.000000 46 H 8.328691 7.862784 4.770700 7.345277 4.296478 47 H 13.103763 11.198907 4.726708 11.402251 2.462742 48 H 10.348069 10.056305 6.330309 8.923071 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864514 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991736671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448252894 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1476. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1476. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1409 425. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000137 -0.000000589 -0.000000467 2 9 0.000000187 -0.000000211 0.000000298 3 9 -0.000000333 0.000000883 0.000000763 4 8 -0.000000188 0.000000394 0.000000163 5 7 0.000000343 -0.000000056 0.000000831 6 7 0.000000091 -0.000000152 -0.000000418 7 7 0.000000016 0.000000064 0.000001080 8 7 0.000000216 0.000000117 0.000001324 9 7 -0.000000103 -0.000000205 -0.000001015 10 6 -0.000000068 0.000000184 0.000000236 11 6 -0.000000003 -0.000000104 -0.000000306 12 6 0.000000196 -0.000000127 0.000000398 13 6 -0.000000109 0.000000324 0.000000278 14 6 -0.000000354 0.000000288 -0.000000537 15 6 -0.000000011 -0.000000415 -0.000000412 16 6 0.000000135 0.000000184 0.000000366 17 6 -0.000000272 0.000000708 0.000000456 18 6 0.000000157 -0.000000384 -0.000000640 19 6 -0.000000117 0.000000328 0.000000507 20 6 -0.000000298 0.000000913 0.000000594 21 6 0.000000583 -0.000000181 0.000001093 22 6 0.000000274 -0.000000960 -0.000000804 23 6 -0.000000102 0.000000738 0.000000629 24 6 -0.000000090 -0.000000412 -0.000000814 25 6 0.000000359 0.000000437 0.000001425 26 6 0.000000167 -0.000000732 -0.000000915 27 6 0.000000001 -0.000000045 -0.000000584 28 6 0.000000158 -0.000000588 -0.000001205 29 6 -0.000000069 -0.000000063 -0.000000489 30 6 -0.000000022 -0.000000297 -0.000000931 31 6 -0.000000481 -0.000000347 -0.000000684 32 1 0.000000011 -0.000000179 -0.000000283 33 1 0.000000233 -0.000000291 0.000000332 34 1 0.000000332 -0.000000410 0.000000357 35 1 -0.000000381 0.000000439 -0.000000538 36 1 -0.000000375 0.000000474 -0.000000431 37 1 -0.000000334 0.000000170 -0.000000863 38 1 -0.000000052 0.000000375 0.000000479 39 1 -0.000000368 0.000000845 0.000000431 40 1 0.000000056 0.000000183 0.000000592 41 1 -0.000000455 0.000001197 0.000000702 42 1 0.000000455 -0.000000316 0.000001107 43 1 0.000000427 -0.000001108 -0.000000739 44 1 0.000000137 0.000000525 0.000001575 45 1 0.000000258 -0.000001056 -0.000000949 46 1 -0.000000156 0.000000147 -0.000000409 47 1 0.000000124 -0.000000922 -0.000001104 48 1 -0.000000313 0.000000232 -0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001575 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000057 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 1.18D-11 DEPred=-1.16D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-6.37341402D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 -0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86159 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95711 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00001 -0.00001 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00001 -0.00001 -3.12072 D3 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00001 -0.00001 3.12486 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00001 0.00001 -0.75877 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 0.00000 0.00000 -0.00000 -0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00001 -0.00001 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00001 -0.00001 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00001 -0.00001 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12129 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08918 0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23760 D65 -2.23445 0.00000 0.00000 0.00000 0.00000 -2.23445 D66 0.92455 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14731 D68 3.01169 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00001 0.00001 -3.12475 D87 3.12872 -0.00000 0.00000 -0.00001 -0.00001 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95824 0.00000 0.00000 0.00008 0.00008 -2.95816 D90 0.18621 0.00000 0.00000 0.00008 0.00008 0.18629 D91 0.20051 0.00000 0.00000 0.00008 0.00008 0.20059 D92 -2.93823 0.00000 0.00000 0.00008 0.00008 -2.93814 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00001 -0.00001 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01172 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00012 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000327 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.261886D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666339 2.622490 2 9 0 -3.555396 -0.966394 1.769303 3 9 0 -6.962340 -0.892116 -1.447320 4 8 0 -0.771059 0.250091 -1.225943 5 7 0 -2.107282 1.983599 0.748207 6 7 0 1.548474 -1.080829 0.259660 7 7 0 -1.831392 2.689217 -0.369690 8 7 0 -3.692628 3.487781 0.625246 9 7 0 8.589011 0.983250 -1.724622 10 6 0 -1.492579 -0.226758 -0.115884 11 6 0 -0.878227 -1.597559 0.293020 12 6 0 -1.353528 0.788757 1.046284 13 6 0 -2.971504 -0.419548 -0.464814 14 6 0 -0.803509 -2.546912 -0.904033 15 6 0 0.481440 -1.427269 0.908645 16 6 0 -3.932298 -0.775416 0.481632 17 6 0 -3.422680 -0.232993 -1.772408 18 6 0 2.645159 -0.978012 1.082929 19 6 0 -5.275447 -0.939927 0.183837 20 6 0 -4.760324 -0.388446 -2.123516 21 6 0 -3.225101 2.461890 1.316254 22 6 0 2.398286 -1.257584 2.404490 23 6 0 -5.667547 -0.739286 -1.133395 24 6 0 3.930253 -0.573914 0.500100 25 6 0 -2.810304 3.580028 -0.396393 26 6 0 5.129173 -0.655922 1.223928 27 6 0 3.962937 -0.088668 -0.815990 28 6 0 6.328596 -0.255280 0.657036 29 6 0 5.157622 0.313198 -1.393395 30 6 0 6.348402 0.233671 -0.657664 31 6 0 7.583529 0.646752 -1.246538 32 1 0 -1.543338 -2.020634 1.053532 33 1 0 -0.298600 1.051325 1.156131 34 1 0 -1.723735 0.385142 1.987491 35 1 0 -0.125572 -2.143536 -1.657485 36 1 0 -1.792205 -2.676852 -1.352144 37 1 0 -0.433346 -3.525597 -0.587607 38 1 0 -0.968631 1.203491 -1.299713 39 1 0 -2.689899 0.035148 -2.525503 40 1 0 -5.988763 -1.212155 0.953043 41 1 0 -5.102128 -0.241748 -3.142305 42 1 0 -3.647402 2.040638 2.217561 43 1 0 3.080208 -1.234539 3.243037 44 1 0 -2.879180 4.322335 -1.179289 45 1 0 5.130946 -1.048523 2.236066 46 1 0 3.033743 -0.030925 -1.373083 47 1 0 7.253827 -0.322743 1.220326 48 1 0 5.177823 0.690927 -2.410736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559716 4.266599 6.299651 0.000000 5 N 4.998824 3.441240 6.054888 2.947509 0.000000 6 N 2.562494 5.323684 8.682359 3.059183 4.795201 7 N 5.880292 4.572851 6.349320 2.794067 1.350446 8 N 7.090422 4.600801 5.845514 4.737626 2.188837 9 N 9.348661 12.786526 15.666475 9.401975 11.023895 10 C 3.819917 2.890711 5.668661 1.407198 2.451569 11 C 2.841853 3.121701 6.367328 2.394273 3.813458 12 C 3.595664 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952125 4.149415 6.400368 2.815654 4.995524 15 C 1.750866 4.153213 7.826035 2.989775 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318722 17 C 6.226161 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238439 9.935471 4.302286 5.609712 19 C 6.538955 2.339440 2.347034 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138550 4.572966 21 C 5.876642 3.473827 5.731811 4.168589 1.341998 22 C 1.713969 5.994546 10.128738 5.049542 5.792123 23 C 7.491777 3.597001 1.341043 4.996301 4.861072 24 C 3.977936 7.602621 11.069882 5.075484 6.561574 25 C 7.021419 5.090713 6.192247 3.991886 2.086369 26 C 4.708572 8.707214 12.385316 6.452556 7.717491 27 C 4.964606 7.998717 10.972957 4.763774 6.602163 28 C 6.082429 9.971766 13.471558 7.362480 8.728398 29 C 6.284084 9.357173 12.179868 5.931381 7.755999 30 C 6.762598 10.267207 13.381585 7.142124 8.748560 31 C 8.187964 11.652176 14.628423 8.364025 9.983886 32 H 2.799622 2.381623 6.073993 3.308869 4.055260 33 H 3.260599 3.879934 7.413525 2.557238 2.075299 34 H 3.274417 2.286753 6.393145 3.354398 2.058640 35 H 4.394226 4.989212 6.953533 2.516413 5.171825 36 H 4.824111 3.972146 5.470342 3.102525 5.121578 37 H 3.893250 4.674585 7.092397 3.844131 5.910813 38 H 5.154299 4.562742 6.351213 0.976446 2.469630 39 H 6.420030 4.494167 4.502894 2.327446 3.853970 40 H 6.955485 2.578363 2.609984 5.840426 5.031968 41 H 8.335922 5.200134 2.599296 4.761566 5.390488 42 H 5.764214 3.041651 5.746409 4.830851 2.129372 43 H 2.451575 6.802576 11.089161 6.083434 6.594744 44 H 7.967118 6.092792 6.628313 4.585796 3.127420 45 H 4.443004 8.699261 12.642759 6.964594 7.987454 46 H 4.885008 7.359786 10.033386 3.818002 5.915092 47 H 6.789381 10.842277 14.475495 8.408994 9.652589 48 H 7.107211 9.822859 12.280789 6.081717 8.045040 6 7 8 9 10 6 N 0.000000 7 N 5.102237 0.000000 8 N 6.962399 2.256502 0.000000 9 N 7.600458 10.645702 12.752773 0.000000 10 C 3.180955 2.946544 4.380330 10.280594 0.000000 11 C 2.481331 4.441188 5.821675 10.017987 1.556832 12 C 3.540586 2.417661 3.596303 10.323267 1.549594 13 C 4.625188 3.312601 4.120129 11.713261 1.531712 14 C 3.005896 5.362753 6.863179 10.067515 2.545410 15 C 1.296058 4.891706 6.454523 8.858748 2.527377 16 C 5.493761 4.140319 4.272343 12.835250 2.571047 17 C 5.436957 3.610974 4.434611 12.073204 2.543502 18 C 1.375158 5.966420 7.766616 6.859903 4.372917 19 C 6.825797 5.033746 4.722791 14.126714 3.861158 20 C 6.779370 4.596363 4.870400 13.425551 3.838605 21 C 6.037737 2.199206 1.322319 12.288472 3.504494 22 C 2.313810 6.415878 7.923600 7.771485 4.749076 23 C 7.357188 5.201343 4.986102 14.372409 4.327629 24 C 2.446966 6.678406 8.638364 5.392419 5.468734 25 C 6.415056 1.323830 1.353053 11.766556 4.038156 26 C 3.732528 7.885369 9.764880 4.832320 6.769555 27 C 2.823302 6.441279 8.571804 4.834789 5.501988 28 C 4.867135 8.735538 10.697497 3.509377 7.859325 29 C 4.207356 7.452499 9.616642 3.511853 6.793287 30 C 5.060503 8.545271 10.632844 2.592412 7.873150 31 C 6.455622 9.673741 11.778232 1.163095 9.187880 32 H 3.327578 4.928613 5.928364 10.927304 2.141985 33 H 2.959970 2.712982 4.211601 9.343073 2.162661 34 H 3.980179 3.297977 3.919008 10.976805 2.202735 35 H 2.758119 5.284292 7.046026 9.258794 2.814122 36 H 4.037988 5.455406 6.747176 11.013843 2.760630 37 H 3.259197 6.373848 7.828244 10.150145 3.496690 38 H 3.739730 1.953633 4.042723 9.569618 1.929141 39 H 5.192913 3.525429 4.780519 11.346987 2.703412 40 H 7.570203 5.852697 5.241095 14.983364 4.725387 41 H 7.517176 5.193810 5.485482 13.818746 4.710446 42 H 6.369778 3.226827 2.152147 12.899174 3.902475 43 H 3.357138 7.250619 8.661666 7.742296 5.762669 44 H 7.132242 2.102472 2.148144 11.956851 4.873165 45 H 4.091617 8.320746 10.051281 5.636787 7.076584 46 H 2.444211 5.663524 7.849756 5.658015 4.701754 47 H 5.835120 9.702642 11.605994 3.487271 8.848406 48 H 4.841726 7.568892 9.783889 3.491763 7.113561 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482001 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371763 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874843 5.822766 20 C 4.729933 4.799968 2.439699 4.669314 6.144041 21 C 4.799369 2.524884 3.396939 5.990149 5.387963 22 C 3.912727 4.484233 6.145719 4.781233 2.437344 23 C 5.070392 5.069188 2.796047 5.194129 6.515618 24 C 4.920590 5.483934 6.970591 5.317219 3.576232 25 C 5.569167 3.463338 4.003408 6.467173 6.132840 26 C 6.151596 6.644101 8.278207 6.580334 4.721844 27 C 5.190715 5.701118 6.951207 5.363742 4.109384 28 C 7.339791 7.762510 9.368960 7.652153 5.968761 29 C 6.551829 6.969453 8.214735 6.629841 5.495024 30 C 7.515409 7.907673 9.344760 7.677381 6.295497 31 C 8.888672 9.227578 10.637520 8.981048 7.706235 32 H 1.095328 2.815804 2.628404 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176903 2.610199 34 H 2.741755 1.088957 2.866750 4.219558 3.051481 35 H 2.160799 4.173319 3.534676 1.090872 2.732495 36 H 2.169515 4.237375 2.696948 1.093255 3.441234 37 H 2.165815 4.704252 4.013088 1.093147 2.734701 38 H 3.223484 2.413266 2.709763 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667201 6.473930 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960712 2.863731 3.701957 6.235198 5.548601 43 H 4.950111 5.345790 7.143921 5.831276 3.498589 44 H 6.420019 4.446006 4.796296 7.181277 6.979339 45 H 6.339324 6.843945 8.563881 6.879183 4.850093 46 H 4.531418 5.076747 6.085966 4.612451 3.697338 47 H 8.283439 8.680570 10.363710 8.624414 6.868941 48 H 7.015926 7.390475 8.451705 6.966355 6.128708 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607990 6.747345 0.000000 19 C 1.385567 2.785570 7.971563 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417144 4.103812 6.807886 4.130212 4.723700 22 C 6.633714 7.237397 1.373183 7.994898 8.514924 23 C 2.370803 2.388325 8.606402 1.388920 1.387978 24 C 7.865154 7.703644 1.467805 9.218400 9.079861 25 C 4.582543 4.099702 7.261281 5.181081 4.747033 26 C 9.092609 9.071444 2.508775 10.460334 10.444093 27 C 8.030578 7.448685 2.476562 9.331240 8.825801 28 C 10.275566 10.049382 3.777756 11.633851 11.432994 29 C 9.344916 8.606018 3.756577 10.625767 9.969505 30 C 10.392740 9.845530 4.267534 11.713212 11.222278 31 C 11.731301 11.053829 5.696822 13.035214 12.418190 32 H 2.754045 3.835821 4.316414 3.981574 4.806939 33 H 4.122584 4.470536 3.576210 5.447885 5.721539 34 H 2.914148 4.171972 4.665153 4.198052 5.169109 35 H 4.575887 3.812388 4.067587 5.600032 4.977796 36 H 3.399734 2.967746 5.339086 4.184391 3.826428 37 H 4.577055 4.602294 4.331059 5.543173 5.560888 38 H 3.984042 2.882583 4.847207 5.034266 4.194025 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413616 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320358 4.597799 7.070782 3.958577 5.097449 43 H 7.550589 8.273170 2.218365 8.902948 9.538853 44 H 5.463954 4.625819 7.983084 5.940675 5.159625 45 H 9.235530 9.481427 2.741138 10.607377 10.829537 46 H 7.247066 6.471915 2.660820 8.502525 7.838268 47 H 11.219625 11.088387 4.657046 12.587214 12.470983 48 H 9.670071 8.673508 4.626601 10.893226 10.000716 21 22 23 24 25 21 C 0.000000 22 C 6.829438 0.000000 23 C 4.713157 8.822864 0.000000 24 C 7.815452 2.537917 9.737218 0.000000 25 C 2.086972 7.640475 5.231012 7.968314 0.000000 26 C 8.917576 3.035369 11.051384 1.402877 9.143523 27 C 7.919577 3.766429 9.657653 1.403077 7.714414 28 C 9.954431 4.416508 12.138672 2.424502 9.966885 29 C 9.068027 4.950275 10.879320 2.424609 8.669143 30 C 10.025630 5.215749 12.064658 2.800010 9.754397 31 C 11.255626 6.621423 13.323848 4.229326 10.833219 32 H 4.794827 4.236005 4.840826 5.688540 5.922407 33 H 3.252651 3.763330 6.105228 4.577660 3.887587 34 H 2.649064 4.456848 5.153438 5.924499 4.131687 35 H 6.297631 4.863580 5.741086 4.854750 6.446498 36 H 5.964915 5.804036 4.338235 6.371788 6.410815 37 H 6.875215 4.702623 5.954685 5.379269 7.495092 38 H 3.676753 5.578005 5.087421 5.513398 3.139375 39 H 4.575436 7.201779 3.376996 7.304221 4.136881 40 H 4.611763 8.511836 2.163332 9.949843 5.906657 41 H 5.541808 9.383767 2.145451 9.744812 5.234354 42 H 1.080808 6.889380 4.799778 8.197951 3.146937 43 H 7.558637 1.081069 9.793960 2.946643 8.433484 44 H 3.131877 8.475295 5.779023 8.553477 1.081059 45 H 9.110026 2.745815 11.316198 2.163445 9.561212 46 H 7.253949 4.022257 8.733365 2.146481 6.938717 47 H 10.843031 5.084531 13.140602 3.409980 10.914767 48 H 9.361405 5.891428 11.013590 3.410165 8.730101 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719530 2.451961 2.453131 1.429318 32 H 6.812774 6.127534 8.077192 7.505804 8.383892 33 H 5.690344 4.832136 6.773185 6.067559 6.938375 34 H 6.973463 6.357848 8.186592 7.667374 8.495833 35 H 6.174778 4.652580 7.111878 5.832446 6.968722 36 H 7.656748 6.333073 8.709089 7.565857 8.673115 37 H 6.516005 5.584975 7.613670 6.829683 7.754296 38 H 6.856340 5.120940 7.694570 6.191314 7.408896 39 H 8.699063 6.870079 9.567976 7.933635 9.231420 40 H 11.135137 10.169957 12.358016 11.492361 12.525591 41 H 11.131715 9.360053 12.045607 10.422530 11.726641 42 H 9.235097 8.464847 10.355048 9.672203 10.556901 43 H 2.934256 4.309052 4.265955 5.311086 5.296433 44 H 9.730993 8.148835 10.445563 8.983830 10.106312 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401293 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250119 3.316147 0.000000 34 H 9.856599 2.587002 1.779317 0.000000 35 H 8.208826 3.061827 4.260694 4.715315 0.000000 36 H 9.947959 2.505960 4.735146 4.531409 1.776324 37 H 9.061621 2.488039 4.899693 4.856966 1.774671 38 H 8.570428 4.032745 2.550151 3.470676 3.470063 39 H 10.370783 4.283729 4.506147 4.628508 3.475039 40 H 13.874466 4.519462 6.127197 4.670322 6.485317 41 H 12.857266 5.782255 6.574380 6.174249 5.530606 42 H 11.835401 4.719743 3.649637 2.548352 6.702730 43 H 6.631398 5.175815 4.582215 5.222799 5.926080 44 H 11.089758 6.855889 4.776305 5.183149 7.044042 45 H 4.584501 6.847588 5.920776 7.007412 6.632479 46 H 4.601719 5.549511 4.321191 5.839534 3.811205 47 H 2.670963 8.961070 7.676675 9.038045 8.127276 48 H 2.672963 8.032916 6.545505 8.189591 6.060328 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088296 4.639653 2.414611 0.000000 40 H 5.007028 6.211946 6.009324 4.953640 0.000000 41 H 4.482187 6.253613 4.750754 2.505188 4.301126 42 H 6.199941 7.012995 4.499761 5.237887 4.202575 43 H 6.851013 5.680479 6.555431 8.257257 9.353653 44 H 7.085197 8.241495 3.659493 4.497565 6.696785 45 H 7.965973 6.713447 7.401225 9.220222 11.194680 46 H 5.503739 4.985019 4.189053 5.838880 9.392112 47 H 9.694851 8.521709 8.734347 10.631887 13.275116 48 H 7.813057 7.251765 6.267056 7.895839 11.816488 41 42 43 44 45 41 H 0.000000 42 H 6.004471 0.000000 43 H 10.426354 7.552425 0.000000 44 H 5.442958 4.163520 9.270929 0.000000 45 H 11.588510 9.306055 2.292186 10.230977 0.000000 46 H 8.328685 7.862684 4.770682 7.345141 4.296477 47 H 13.103769 11.198967 4.726714 11.402313 2.462744 48 H 10.348067 10.056215 6.330289 8.922942 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4996508290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4453024054 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000003 0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2994. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2994. Iteration 1 A^-1*A deviation from orthogonality is 4.29D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000434 -0.000001031 -0.000000632 2 9 0.000000203 -0.000000209 0.000000244 3 9 -0.000000161 0.000000913 0.000000816 4 8 -0.000000083 0.000000323 0.000000244 5 7 0.000000147 -0.000000055 0.000000896 6 7 -0.000000172 -0.000000260 -0.000000627 7 7 0.000000393 0.000000483 0.000000847 8 7 0.000000627 0.000000067 0.000001704 9 7 -0.000000191 -0.000000192 -0.000000908 10 6 0.000000045 0.000000045 0.000000059 11 6 -0.000000180 0.000000114 -0.000000249 12 6 0.000000255 -0.000000276 0.000000446 13 6 -0.000000058 0.000000358 0.000000385 14 6 -0.000000240 0.000000278 -0.000000556 15 6 0.000000091 -0.000000105 -0.000000411 16 6 -0.000000137 0.000000125 0.000000380 17 6 -0.000000255 0.000000715 0.000000451 18 6 -0.000000017 -0.000000668 -0.000000622 19 6 0.000000096 0.000000350 0.000000576 20 6 -0.000000342 0.000000898 0.000000615 21 6 0.000000072 -0.000000001 0.000001147 22 6 0.000000230 -0.000000624 -0.000000447 23 6 -0.000000368 0.000000686 0.000000610 24 6 0.000000198 -0.000000496 -0.000000541 25 6 -0.000000022 0.000000116 0.000001251 26 6 0.000000200 -0.000000708 -0.000000842 27 6 -0.000000257 -0.000000139 -0.000000654 28 6 0.000000010 -0.000000711 -0.000000788 29 6 -0.000000144 0.000000004 -0.000000781 30 6 0.000000001 -0.000000313 -0.000000744 31 6 0.000000083 -0.000000245 -0.000001086 32 1 0.000000013 -0.000000164 -0.000000317 33 1 0.000000309 -0.000000303 0.000000342 34 1 0.000000321 -0.000000397 0.000000374 35 1 -0.000000407 0.000000423 -0.000000516 36 1 -0.000000402 0.000000487 -0.000000433 37 1 -0.000000349 0.000000178 -0.000000829 38 1 -0.000000142 0.000000437 0.000000466 39 1 -0.000000327 0.000000870 0.000000386 40 1 0.000000048 0.000000198 0.000000508 41 1 -0.000000466 0.000001205 0.000000670 42 1 0.000000540 -0.000000326 0.000001021 43 1 0.000000330 -0.000001089 -0.000000761 44 1 0.000000222 0.000000493 0.000001561 45 1 0.000000231 -0.000000908 -0.000001064 46 1 -0.000000258 0.000000081 -0.000000446 47 1 0.000000156 -0.000000843 -0.000001137 48 1 -0.000000276 0.000000219 -0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001704 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000070 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 2.73D-12 DEPred=-3.26D-11 R=-8.36D-02 Trust test=-8.36D-02 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.02938281D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45077 0.54923 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 -0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 -0.00000 0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 -0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 0.00000 2.59867 R12 2.50168 -0.00000 -0.00000 0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 -0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 -0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 -0.00000 0.00000 2.89452 R19 2.89060 -0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 -0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 -0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 -0.00000 0.00000 2.06595 R28 2.06575 -0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 -0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 -0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 -0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 -0.00000 0.00000 -0.00000 2.04807 R36 2.62290 0.00000 -0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 -0.00000 0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 -0.00000 0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 -0.00000 0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 0.00000 0.00000 -0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 -0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 -0.00000 0.00000 2.70102 A1 1.56037 0.00000 0.00000 -0.00000 0.00000 1.56037 A2 1.86160 -0.00000 -0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 -0.00000 0.00000 1.91170 A5 2.26842 -0.00000 -0.00000 -0.00000 -0.00000 2.26842 A6 1.95711 -0.00000 0.00000 -0.00000 0.00000 1.95712 A7 1.78977 -0.00000 -0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 -0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 -0.00000 0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 -0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 0.00000 -0.00000 1.85755 A18 1.92501 -0.00000 -0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 -0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 -0.00000 -0.00000 -0.00000 1.88478 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 -0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 -0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 -0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 -0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 -0.00000 0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 -0.00000 0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 0.00000 2.17761 A39 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 -0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 0.00000 2.05467 A44 2.09660 -0.00000 -0.00000 0.00000 -0.00000 2.09660 A45 2.00156 0.00000 -0.00000 0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 -0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 -0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 -0.00000 0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 -0.00000 0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 -0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 0.00000 1.92203 A58 2.11033 -0.00000 -0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 -0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 -0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 -0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 -0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 -0.00000 0.00000 2.00544 A67 2.12206 -0.00000 -0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 0.00000 2.09853 A71 2.07661 -0.00000 -0.00000 0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 0.00000 2.10711 A73 2.07157 -0.00000 -0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 -0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 -0.00000 0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 -0.00000 0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D3 -0.00480 -0.00000 -0.00000 -0.00000 -0.00000 -0.00480 D4 3.12486 -0.00000 0.00000 -0.00000 0.00000 3.12487 D5 -2.84284 0.00000 -0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75877 -0.00000 -0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 -0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 -0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 -0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 -0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 -0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 -0.00000 0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 -0.00000 0.00000 -0.00000 0.15702 D20 -0.00411 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D21 3.12129 -0.00000 -0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 D23 -3.12614 0.00000 -0.00000 0.00000 -0.00000 -3.12614 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 -0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 -0.00000 0.00000 -0.00000 -0.91612 D31 1.23793 -0.00000 -0.00000 0.00000 -0.00000 1.23793 D32 -2.99482 -0.00000 -0.00000 0.00000 -0.00000 -2.99482 D33 -2.98587 -0.00000 -0.00000 0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 -0.00000 0.00000 -0.00000 -0.83182 D35 1.21861 -0.00000 -0.00000 0.00000 -0.00000 1.21861 D36 1.18900 0.00000 -0.00000 0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 -0.00000 0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 -0.00000 0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04855 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 -0.00000 0.00000 -0.00000 1.88658 D64 -1.23760 -0.00000 -0.00000 0.00000 -0.00000 -1.23760 D65 -2.23445 -0.00000 -0.00000 0.00000 -0.00000 -2.23445 D66 0.92455 -0.00000 -0.00000 0.00000 -0.00000 0.92455 D67 -0.14731 -0.00000 -0.00000 0.00000 -0.00000 -0.14731 D68 3.01169 -0.00000 -0.00000 0.00000 -0.00000 3.01169 D69 -0.00364 -0.00000 -0.00000 0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 -0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 -0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 -0.00000 0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12475 0.00000 -0.00000 0.00000 -0.00000 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D89 -2.95816 -0.00000 -0.00004 -0.00000 -0.00004 -2.95821 D90 0.18629 -0.00000 -0.00004 -0.00000 -0.00004 0.18624 D91 0.20059 -0.00000 -0.00005 0.00000 -0.00005 0.20055 D92 -2.93814 -0.00000 -0.00005 0.00000 -0.00005 -2.93819 D93 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 -0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 -0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00001 -0.00000 -0.00001 0.02616 D103 0.00902 0.00000 -0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 -0.00001 -0.00000 -0.00001 -3.11828 D105 3.13128 0.00000 0.00000 -0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12314 D112 -0.01172 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 -0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 -0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.458307D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666348 2.622484 2 9 0 -3.555397 -0.966402 1.769298 3 9 0 -6.962339 -0.892109 -1.447327 4 8 0 -0.771059 0.250100 -1.225939 5 7 0 -2.107284 1.983596 0.748219 6 7 0 1.548475 -1.080829 0.259657 7 7 0 -1.831397 2.689220 -0.369675 8 7 0 -3.692631 3.487778 0.625269 9 7 0 8.589015 0.983237 -1.724628 10 6 0 -1.492579 -0.226755 -0.115884 11 6 0 -0.878227 -1.597558 0.293013 12 6 0 -1.353530 0.788753 1.046290 13 6 0 -2.971504 -0.419544 -0.464816 14 6 0 -0.803508 -2.546906 -0.904044 15 6 0 0.481440 -1.427270 0.908640 16 6 0 -3.932298 -0.775418 0.481628 17 6 0 -3.422679 -0.232984 -1.772410 18 6 0 2.645159 -0.978012 1.082927 19 6 0 -5.275447 -0.939928 0.183831 20 6 0 -4.760322 -0.388435 -2.123519 21 6 0 -3.225102 2.461884 1.316271 22 6 0 2.398285 -1.257587 2.404487 23 6 0 -5.667546 -0.739281 -1.133401 24 6 0 3.930253 -0.573914 0.500099 25 6 0 -2.810310 3.580030 -0.396372 26 6 0 5.129167 -0.655874 1.223945 27 6 0 3.962946 -0.088719 -0.816009 28 6 0 6.328590 -0.255234 0.657051 29 6 0 5.157631 0.313144 -1.393416 30 6 0 6.348404 0.233664 -0.657669 31 6 0 7.583532 0.646741 -1.246544 32 1 0 -1.543338 -2.020637 1.053523 33 1 0 -0.298601 1.051322 1.156138 34 1 0 -1.723735 0.385133 1.987495 35 1 0 -0.125570 -2.143526 -1.657493 36 1 0 -1.792203 -2.676843 -1.352157 37 1 0 -0.433345 -3.525592 -0.587622 38 1 0 -0.968633 1.203499 -1.299706 39 1 0 -2.689897 0.035162 -2.525503 40 1 0 -5.988764 -1.212160 0.953034 41 1 0 -5.102126 -0.241732 -3.142308 42 1 0 -3.647401 2.040628 2.217577 43 1 0 3.080205 -1.234547 3.243036 44 1 0 -2.879188 4.322341 -1.179264 45 1 0 5.130934 -1.048430 2.236099 46 1 0 3.033757 -0.031011 -1.373115 47 1 0 7.253815 -0.322659 1.220356 48 1 0 5.177839 0.690833 -2.410772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442748 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559715 4.266599 6.299651 0.000000 5 N 4.998823 3.441239 6.054887 2.947509 0.000000 6 N 2.562494 5.323685 8.682360 3.059184 4.795203 7 N 5.880292 4.572849 6.349316 2.794067 1.350446 8 N 7.090420 4.600800 5.845516 4.737628 2.188837 9 N 9.348663 12.786530 15.666475 9.401976 11.023907 10 C 3.819917 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121701 6.367328 2.394272 3.813458 12 C 3.595663 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952125 4.149415 6.400368 2.815655 4.995524 15 C 1.750866 4.153214 7.826035 2.989775 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318721 17 C 6.226161 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238440 9.935471 4.302286 5.609712 19 C 6.538955 2.339440 2.347033 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138550 4.572967 21 C 5.876640 3.473827 5.731814 4.168591 1.341998 22 C 1.713969 5.994546 10.128738 5.049540 5.792120 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602623 11.069882 5.075485 6.561577 25 C 7.021418 5.090710 6.192243 3.991887 2.086369 26 C 4.708572 8.707209 12.385315 6.452549 7.717470 27 C 4.964608 7.998726 10.972960 4.763784 6.602196 28 C 6.082430 9.971763 13.471556 7.362474 8.728382 29 C 6.284086 9.357183 12.179870 5.931390 7.756031 30 C 6.762600 10.267210 13.381585 7.142125 8.748569 31 C 8.187966 11.652179 14.628423 8.364027 9.983896 32 H 2.799622 2.381623 6.073994 3.308868 4.055259 33 H 3.260598 3.879935 7.413525 2.557238 2.075300 34 H 3.274416 2.286754 6.393146 3.354398 2.058640 35 H 4.394226 4.989212 6.953534 2.516415 5.171827 36 H 4.824111 3.972146 5.470342 3.102525 5.121577 37 H 3.893251 4.674584 7.092397 3.844132 5.910813 38 H 5.154299 4.562741 6.351211 0.976446 2.469631 39 H 6.420030 4.494167 4.502894 2.327446 3.853971 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599296 4.761566 5.390488 42 H 5.764211 3.041652 5.746415 4.830853 2.129372 43 H 2.451574 6.802575 11.089160 6.083432 6.594741 44 H 7.967117 6.092789 6.628308 4.585797 3.127419 45 H 4.443004 8.699252 12.642758 6.964583 7.987414 46 H 4.885011 7.359801 10.033391 3.818024 5.915151 47 H 6.789381 10.842270 14.475492 8.408984 9.652560 48 H 7.107213 9.822873 12.280792 6.081731 8.045091 6 7 8 9 10 6 N 0.000000 7 N 5.102241 0.000000 8 N 6.962402 2.256502 0.000000 9 N 7.600457 10.645716 12.752787 0.000000 10 C 3.180956 2.946543 4.380331 10.280597 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540588 2.417661 3.596303 10.323275 1.549594 13 C 4.625189 3.312598 4.120131 11.713263 1.531712 14 C 3.005895 5.362753 6.863181 10.067510 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493763 4.140316 4.272344 12.835253 2.571047 17 C 5.436957 3.610971 4.434615 12.073204 2.543502 18 C 1.375158 5.966422 7.766616 6.859905 4.372917 19 C 6.825798 5.033743 4.722792 14.126716 3.861158 20 C 6.779370 4.596360 4.870403 13.425550 3.838605 21 C 6.037739 2.199207 1.322319 12.288484 3.504496 22 C 2.313810 6.415876 7.923596 7.771488 4.749074 23 C 7.357189 5.201339 4.986104 14.372409 4.327629 24 C 2.446966 6.678410 8.638367 5.392420 5.468735 25 C 6.415060 1.323830 1.353053 11.766572 4.038156 26 C 3.732532 7.885349 9.764855 4.832320 6.769550 27 C 2.823297 6.441317 8.571842 4.834790 5.501998 28 C 4.867137 8.735523 10.697478 3.509377 7.859321 29 C 4.207353 7.452537 9.616681 3.511854 6.793296 30 C 5.060503 8.545282 10.632854 2.592412 7.873152 31 C 6.455622 9.673754 11.778245 1.163095 9.187882 32 H 3.327578 4.928612 5.928364 10.927303 2.141985 33 H 2.959973 2.712983 4.211601 9.343082 2.162661 34 H 3.980180 3.297977 3.919007 10.976812 2.202735 35 H 2.758118 5.284294 7.046029 9.258787 2.814123 36 H 4.037987 5.455405 6.747177 11.013837 2.760630 37 H 3.259196 6.373848 7.828245 10.150138 3.496690 38 H 3.739733 1.953634 4.042725 9.569624 1.929140 39 H 5.192913 3.525427 4.780523 11.346987 2.703412 40 H 7.570204 5.852693 5.241095 14.983367 4.725388 41 H 7.517177 5.193808 5.485486 13.818745 4.710446 42 H 6.369779 3.226828 2.152147 12.899184 3.902477 43 H 3.357138 7.250618 8.661661 7.742302 5.762668 44 H 7.132246 2.102471 2.148144 11.956869 4.873165 45 H 4.091624 8.320706 10.051233 5.636786 7.076574 46 H 2.444202 5.663592 7.849823 5.658016 4.701772 47 H 5.835124 9.702613 11.605958 3.487270 8.848398 48 H 4.841720 7.568951 9.783951 3.491764 7.113575 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482002 17 C 3.549967 3.642855 1.395766 3.601160 4.884311 18 C 3.663611 4.371763 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874843 5.822766 20 C 4.729933 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396942 5.990150 5.387963 22 C 3.912727 4.484230 6.145718 4.781234 2.437344 23 C 5.070392 5.069189 2.796047 5.194129 6.515619 24 C 4.920591 5.483936 6.970592 5.317218 3.576232 25 C 5.569167 3.463338 4.003406 6.467173 6.132841 26 C 6.151600 6.644085 8.278203 6.580347 4.721847 27 C 5.190711 5.701143 6.951214 5.363722 4.109382 28 C 7.339793 7.762499 9.368956 7.652163 5.968763 29 C 6.551825 6.969476 8.214741 6.629823 5.495022 30 C 7.515408 7.907679 9.344761 7.677377 6.295498 31 C 8.888671 9.227585 10.637521 8.981043 7.706235 32 H 1.095328 2.815804 2.628404 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051481 35 H 2.160799 4.173319 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413267 2.709761 3.774832 3.728332 39 H 3.727191 3.887349 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667201 6.473931 41 H 5.610795 5.714738 3.426387 5.366728 6.999421 42 H 4.960713 2.863730 3.701962 6.235200 5.548601 43 H 4.950111 5.345787 7.143919 5.831276 3.498589 44 H 6.420019 4.446006 4.796293 7.181277 6.979341 45 H 6.339333 6.843914 8.563875 6.879210 4.850099 46 H 4.531409 5.076793 6.085978 4.612414 3.697333 47 H 8.283444 8.680549 10.363704 8.624431 6.868944 48 H 7.015919 7.390510 8.451714 6.966326 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417146 4.103815 6.807885 4.130214 4.723704 22 C 6.633714 7.237395 1.373183 7.994897 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865155 7.703644 1.467805 9.218401 9.079861 25 C 4.582540 4.099701 7.261282 5.181077 4.747030 26 C 9.092606 9.071441 2.508776 10.460331 10.444091 27 C 8.030585 7.448689 2.476563 9.331246 8.825804 28 C 10.275563 10.049379 3.777756 11.633848 11.432991 29 C 9.344923 8.606022 3.756578 10.625772 9.969507 30 C 10.392742 9.845530 4.267535 11.713213 11.222278 31 C 11.731303 11.053829 5.696823 13.035216 12.418189 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576210 5.447885 5.721539 34 H 2.914149 4.171973 4.665152 4.198053 5.169110 35 H 4.575887 3.812389 4.067587 5.600032 4.977796 36 H 3.399734 2.967745 5.339086 4.184390 3.826427 37 H 4.577054 4.602294 4.331060 5.543172 5.560887 38 H 3.984040 2.882581 4.847208 5.034264 4.194023 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320362 4.597805 7.070781 3.958583 5.097456 43 H 7.550588 8.273169 2.218366 8.902947 9.538851 44 H 5.463950 4.625817 7.983086 5.940670 5.159621 45 H 9.235523 9.481423 2.741139 10.607373 10.829535 46 H 7.247078 6.471924 2.660819 8.502534 7.838274 47 H 11.219619 11.088382 4.657047 12.587209 12.470979 48 H 9.670081 8.673514 4.626602 10.893234 10.000719 21 22 23 24 25 21 C 0.000000 22 C 6.829434 0.000000 23 C 4.713161 8.822863 0.000000 24 C 7.815454 2.537918 9.737218 0.000000 25 C 2.086972 7.640472 5.231009 7.968319 0.000000 26 C 8.917553 3.035368 11.051382 1.402877 9.143501 27 C 7.919611 3.766433 9.657657 1.403077 7.714455 28 C 9.954413 4.416508 12.138669 2.424502 9.966868 29 C 9.068060 4.950279 10.879323 2.424609 8.669183 30 C 10.025639 5.215752 12.064659 2.800011 9.754409 31 C 11.255636 6.621426 13.323848 4.229327 10.833233 32 H 4.794827 4.236005 4.840826 5.688540 5.922405 33 H 3.252651 3.763327 6.105228 4.577662 3.887588 34 H 2.649063 4.456845 5.153439 5.924501 4.131686 35 H 6.297633 4.863581 5.741087 4.854749 6.446500 36 H 5.964917 5.804037 4.338235 6.371787 6.410814 37 H 6.875216 4.702626 5.954684 5.379269 7.495092 38 H 3.676755 5.578004 5.087419 5.513401 3.139377 39 H 4.575440 7.201777 3.376996 7.304220 4.136881 40 H 4.611764 8.511836 2.163332 9.949845 5.906653 41 H 5.541813 9.383766 2.145451 9.744812 5.234353 42 H 1.080808 6.889374 4.799785 8.197952 3.146937 43 H 7.558633 1.081069 9.793959 2.946645 8.433482 44 H 3.131877 8.475293 5.779018 8.553483 1.081059 45 H 9.109980 2.745810 11.316195 2.163445 9.561167 46 H 7.254009 4.022262 8.733372 2.146481 6.938788 47 H 10.842998 5.084529 13.140598 3.409980 10.914734 48 H 9.361458 5.891433 11.013595 3.410165 8.730166 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719530 2.451961 2.453131 1.429318 32 H 6.812778 6.127530 8.077196 7.505800 8.383892 33 H 5.690324 4.832167 6.773171 6.067587 6.938382 34 H 6.973448 6.357870 8.186580 7.667395 8.495838 35 H 6.174792 4.652557 7.111887 5.832425 6.968717 36 H 7.656761 6.333055 8.709098 7.565840 8.673111 37 H 6.516026 5.584947 7.613686 6.829657 7.754291 38 H 6.856329 5.120963 7.694561 6.191335 7.408902 39 H 8.699060 6.870083 9.567972 7.933637 9.231419 40 H 11.135135 10.169964 12.358014 11.492367 12.525593 41 H 11.131713 9.360054 12.045604 10.422530 11.726640 42 H 9.235073 8.464878 10.355029 9.672232 10.556907 43 H 2.934252 4.309060 4.265955 5.311095 5.296439 44 H 9.730971 8.148877 10.445546 8.983874 10.106325 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250127 3.316146 0.000000 34 H 9.856606 2.587001 1.779317 0.000000 35 H 8.208820 3.061826 4.260695 4.715315 0.000000 36 H 9.947954 2.505960 4.735146 4.531408 1.776324 37 H 9.061615 2.488038 4.899694 4.856965 1.774671 38 H 8.570434 4.032745 2.550152 3.470676 3.470065 39 H 10.370782 4.283729 4.506147 4.628509 3.475040 40 H 13.874468 4.519463 6.127198 4.670323 6.485318 41 H 12.857264 5.782255 6.574380 6.174249 5.530607 42 H 11.835410 4.719743 3.649636 2.548351 6.702732 43 H 6.631404 5.175814 4.582213 5.222796 5.926080 44 H 11.089774 6.855888 4.776306 5.183149 7.044044 45 H 4.584501 6.847597 5.920737 7.007382 6.632506 46 H 4.601719 5.549503 4.321248 5.839573 3.811160 47 H 2.670963 8.961075 7.676649 9.038025 8.127293 48 H 2.672963 8.032909 6.545548 8.189623 6.060294 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088296 4.639653 2.414609 0.000000 40 H 5.007027 6.211945 6.009323 4.953640 0.000000 41 H 4.482187 6.253613 4.750751 2.505188 4.301126 42 H 6.199944 7.012996 4.499763 5.237892 4.202580 43 H 6.851013 5.680481 6.555431 8.257256 9.353652 44 H 7.085196 8.241495 3.659494 4.497565 6.696779 45 H 7.965999 6.713489 7.401205 9.220219 11.194675 46 H 5.503704 4.984967 4.189097 5.838887 9.392123 47 H 9.694867 8.521737 8.734331 10.631882 13.275111 48 H 7.813027 7.251724 6.267090 7.895843 11.816496 41 42 43 44 45 41 H 0.000000 42 H 6.004478 0.000000 43 H 10.426353 7.552419 0.000000 44 H 5.442954 4.163520 9.270928 0.000000 45 H 11.588509 9.306009 2.292171 10.230931 0.000000 46 H 8.328688 7.862738 4.770692 7.345215 4.296478 47 H 13.103766 11.198933 4.726711 11.402279 2.462743 48 H 10.348068 10.056263 6.330300 8.923012 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993901741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450417764 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 472. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2288 2024. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2223. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2984 209. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000243 -0.000000716 -0.000000553 2 9 0.000000194 -0.000000210 0.000000260 3 9 -0.000000254 0.000000897 0.000000786 4 8 -0.000000132 0.000000374 0.000000180 5 7 0.000000356 -0.000000098 0.000000807 6 7 0.000000065 -0.000000144 -0.000000488 7 7 0.000000124 0.000000191 0.000000999 8 7 0.000000370 0.000000129 0.000001357 9 7 -0.000000137 -0.000000195 -0.000000975 10 6 -0.000000002 0.000000138 0.000000184 11 6 -0.000000062 -0.000000014 -0.000000271 12 6 0.000000225 -0.000000167 0.000000425 13 6 -0.000000079 0.000000330 0.000000346 14 6 -0.000000319 0.000000272 -0.000000536 15 6 -0.000000064 -0.000000366 -0.000000368 16 6 0.000000006 0.000000147 0.000000418 17 6 -0.000000292 0.000000715 0.000000410 18 6 0.000000168 -0.000000478 -0.000000585 19 6 -0.000000035 0.000000341 0.000000515 20 6 -0.000000338 0.000000902 0.000000610 21 6 0.000000391 -0.000000088 0.000001126 22 6 0.000000268 -0.000000845 -0.000000753 23 6 -0.000000199 0.000000719 0.000000620 24 6 -0.000000056 -0.000000439 -0.000000753 25 6 0.000000187 0.000000346 0.000001445 26 6 0.000000094 -0.000000739 -0.000000901 27 6 -0.000000080 -0.000000096 -0.000000538 28 6 0.000000121 -0.000000673 -0.000000948 29 6 -0.000000244 -0.000000044 -0.000000634 30 6 -0.000000109 -0.000000325 -0.000000843 31 6 -0.000000075 -0.000000249 -0.000000922 32 1 0.000000008 -0.000000168 -0.000000298 33 1 0.000000249 -0.000000303 0.000000333 34 1 0.000000324 -0.000000410 0.000000367 35 1 -0.000000379 0.000000441 -0.000000545 36 1 -0.000000393 0.000000478 -0.000000438 37 1 -0.000000338 0.000000170 -0.000000849 38 1 -0.000000089 0.000000407 0.000000471 39 1 -0.000000343 0.000000858 0.000000408 40 1 0.000000056 0.000000190 0.000000558 41 1 -0.000000454 0.000001200 0.000000693 42 1 0.000000471 -0.000000342 0.000001114 43 1 0.000000386 -0.000001106 -0.000000751 44 1 0.000000175 0.000000499 0.000001578 45 1 0.000000259 -0.000000999 -0.000000981 46 1 -0.000000169 0.000000122 -0.000000424 47 1 0.000000177 -0.000000886 -0.000001106 48 1 -0.000000276 0.000000233 -0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001578 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000018 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -4.87D-11 DEPred=-3.46D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 9.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.22625876D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 -0.00000 -0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 -0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 -0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 -0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00361 0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 -0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23793 -0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08918 0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23760 0.00000 0.00000 0.00000 0.00000 -1.23760 D65 -2.23445 0.00000 0.00000 0.00000 0.00000 -2.23445 D66 0.92455 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14731 0.00000 0.00000 0.00000 0.00000 -0.14731 D68 3.01169 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95821 0.00000 0.00000 0.00001 0.00001 -2.95820 D90 0.18624 0.00000 0.00000 0.00001 0.00001 0.18625 D91 0.20055 0.00000 0.00000 0.00001 0.00001 0.20056 D92 -2.93819 0.00000 0.00000 0.00001 0.00001 -2.93818 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02616 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11828 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12314 0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.380898D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666348 2.622485 2 9 0 -3.555396 -0.966400 1.769300 3 9 0 -6.962340 -0.892109 -1.447323 4 8 0 -0.771059 0.250097 -1.225941 5 7 0 -2.107282 1.983597 0.748215 6 7 0 1.548475 -1.080829 0.259658 7 7 0 -1.831394 2.689218 -0.369680 8 7 0 -3.692629 3.487779 0.625261 9 7 0 8.589013 0.983244 -1.724626 10 6 0 -1.492578 -0.226756 -0.115884 11 6 0 -0.878227 -1.597559 0.293015 12 6 0 -1.353528 0.788754 1.046288 13 6 0 -2.971504 -0.419545 -0.464815 14 6 0 -0.803509 -2.546909 -0.904041 15 6 0 0.481440 -1.427271 0.908641 16 6 0 -3.932298 -0.775418 0.481630 17 6 0 -3.422679 -0.232986 -1.772409 18 6 0 2.645159 -0.978013 1.082927 19 6 0 -5.275447 -0.939927 0.183833 20 6 0 -4.760323 -0.388437 -2.123517 21 6 0 -3.225100 2.461886 1.316266 22 6 0 2.398285 -1.257589 2.404488 23 6 0 -5.667546 -0.739282 -1.133398 24 6 0 3.930253 -0.573914 0.500100 25 6 0 -2.810307 3.580029 -0.396379 26 6 0 5.129168 -0.655886 1.223941 27 6 0 3.962943 -0.088705 -0.816003 28 6 0 6.328591 -0.255245 0.657048 29 6 0 5.157628 0.313160 -1.393410 30 6 0 6.348403 0.233667 -0.657667 31 6 0 7.583531 0.646747 -1.246541 32 1 0 -1.543339 -2.020636 1.053525 33 1 0 -0.298600 1.051322 1.156135 34 1 0 -1.723734 0.385136 1.987493 35 1 0 -0.125570 -2.143530 -1.657491 36 1 0 -1.792204 -2.676846 -1.352154 37 1 0 -0.433346 -3.525595 -0.587618 38 1 0 -0.968632 1.203496 -1.299709 39 1 0 -2.689898 0.035158 -2.525503 40 1 0 -5.988763 -1.212158 0.953038 41 1 0 -5.102128 -0.241736 -3.142306 42 1 0 -3.647400 2.040632 2.217572 43 1 0 3.080206 -1.234548 3.243036 44 1 0 -2.879184 4.322339 -1.179273 45 1 0 5.130937 -1.048455 2.236091 46 1 0 3.033753 -0.030988 -1.373106 47 1 0 7.253818 -0.322680 1.220348 48 1 0 5.177834 0.690860 -2.410762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559716 4.266599 6.299652 0.000000 5 N 4.998824 3.441240 6.054888 2.947509 0.000000 6 N 2.562494 5.323684 8.682360 3.059183 4.795201 7 N 5.880293 4.572850 6.349317 2.794067 1.350446 8 N 7.090421 4.600801 5.845515 4.737627 2.188837 9 N 9.348663 12.786528 15.666475 9.401975 11.023900 10 C 3.819917 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595664 2.907152 6.364131 2.406750 1.443829 13 C 4.992140 2.373026 4.137077 2.422745 2.827263 14 C 3.952125 4.149415 6.400369 2.815654 4.995524 15 C 1.750865 4.153213 7.826035 2.989775 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318721 17 C 6.226162 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238439 9.935471 4.302286 5.609711 19 C 6.538955 2.339440 2.347033 4.867560 4.347734 20 C 7.382439 4.115813 2.357923 4.138551 4.572966 21 C 5.876641 3.473828 5.731812 4.168591 1.341998 22 C 1.713969 5.994545 10.128738 5.049541 5.792120 23 C 7.491778 3.597001 1.341043 4.996301 4.861072 24 C 3.977936 7.602621 11.069882 5.075484 6.561574 25 C 7.021420 5.090711 6.192244 3.991887 2.086369 26 C 4.708572 8.707209 12.385315 6.452550 7.717474 27 C 4.964607 7.998723 10.972959 4.763781 6.602185 28 C 6.082429 9.971763 13.471556 7.362476 8.728384 29 C 6.284085 9.357179 12.179869 5.931387 7.756019 30 C 6.762600 10.267208 13.381585 7.142124 8.748564 31 C 8.187965 11.652177 14.628423 8.364025 9.983891 32 H 2.799622 2.381622 6.073993 3.308868 4.055260 33 H 3.260599 3.879935 7.413525 2.557238 2.075300 34 H 3.274417 2.286753 6.393146 3.354398 2.058640 35 H 4.394225 4.989212 6.953535 2.516414 5.171826 36 H 4.824111 3.972146 5.470343 3.102525 5.121577 37 H 3.893250 4.674584 7.092397 3.844132 5.910812 38 H 5.154300 4.562742 6.351211 0.976446 2.469630 39 H 6.420030 4.494167 4.502894 2.327446 3.853970 40 H 6.955485 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599296 4.761566 5.390488 42 H 5.764212 3.041652 5.746412 4.830853 2.129372 43 H 2.451574 6.802574 11.089160 6.083434 6.594742 44 H 7.967118 6.092790 6.628309 4.585796 3.127419 45 H 4.443004 8.699253 12.642758 6.964586 7.987423 46 H 4.885010 7.359796 10.033390 3.818018 5.915133 47 H 6.789381 10.842271 14.475492 8.408986 9.652566 48 H 7.107213 9.822868 12.280791 6.081726 8.045074 6 7 8 9 10 6 N 0.000000 7 N 5.102238 0.000000 8 N 6.962400 2.256502 0.000000 9 N 7.600458 10.645709 12.752780 0.000000 10 C 3.180955 2.946543 4.380330 10.280595 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540586 2.417661 3.596303 10.323271 1.549594 13 C 4.625189 3.312599 4.120130 11.713262 1.531712 14 C 3.005896 5.362753 6.863180 10.067512 2.545410 15 C 1.296058 4.891706 6.454523 8.858748 2.527377 16 C 5.493762 4.140317 4.272343 12.835252 2.571047 17 C 5.436957 3.610972 4.434613 12.073204 2.543502 18 C 1.375158 5.966421 7.766615 6.859904 4.372917 19 C 6.825798 5.033744 4.722791 14.126715 3.861158 20 C 6.779370 4.596361 4.870402 13.425551 3.838605 21 C 6.037737 2.199207 1.322319 12.288477 3.504495 22 C 2.313810 6.415877 7.923597 7.771488 4.749075 23 C 7.357188 5.201340 4.986103 14.372409 4.327629 24 C 2.446966 6.678407 8.638364 5.392420 5.468734 25 C 6.415057 1.323831 1.353053 11.766564 4.038156 26 C 3.732531 7.885352 9.764860 4.832320 6.769551 27 C 2.823298 6.441305 8.571830 4.834790 5.501994 28 C 4.867137 8.735525 10.697481 3.509377 7.859321 29 C 4.207353 7.452524 9.616667 3.511854 6.793293 30 C 5.060503 8.545276 10.632848 2.592412 7.873151 31 C 6.455622 9.673747 11.778238 1.163095 9.187881 32 H 3.327578 4.928612 5.928364 10.927304 2.141985 33 H 2.959970 2.712983 4.211601 9.343077 2.162661 34 H 3.980179 3.297977 3.919007 10.976808 2.202735 35 H 2.758119 5.284293 7.046028 9.258790 2.814122 36 H 4.037987 5.455405 6.747177 11.013840 2.760630 37 H 3.259198 6.373848 7.828245 10.150142 3.496690 38 H 3.739732 1.953633 4.042724 9.569621 1.929140 39 H 5.192914 3.525427 4.780521 11.346987 2.703412 40 H 7.570204 5.852695 5.241095 14.983365 4.725388 41 H 7.517177 5.193808 5.485484 13.818746 4.710446 42 H 6.369777 3.226828 2.152147 12.899178 3.902477 43 H 3.357138 7.250619 8.661663 7.742301 5.762668 44 H 7.132244 2.102471 2.148144 11.956860 4.873165 45 H 4.091622 8.320715 10.051244 5.636787 7.076576 46 H 2.444204 5.663572 7.849803 5.658016 4.701766 47 H 5.835123 9.702618 11.605965 3.487271 8.848399 48 H 4.841721 7.568932 9.783931 3.491764 7.113570 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853257 4.482001 17 C 3.549968 3.642855 1.395767 3.601160 4.884311 18 C 3.663611 4.371762 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874843 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396941 5.990150 5.387963 22 C 3.912727 4.484231 6.145718 4.781233 2.437344 23 C 5.070392 5.069189 2.796047 5.194130 6.515619 24 C 4.920590 5.483934 6.970591 5.317219 3.576232 25 C 5.569166 3.463338 4.003407 6.467173 6.132840 26 C 6.151599 6.644088 8.278203 6.580344 4.721846 27 C 5.190712 5.701134 6.951212 5.363728 4.109382 28 C 7.339793 7.762500 9.368957 7.652161 5.968762 29 C 6.551826 6.969467 8.214739 6.629828 5.495023 30 C 7.515408 7.907675 9.344760 7.677378 6.295498 31 C 8.888672 9.227581 10.637520 8.981045 7.706235 32 H 1.095328 2.815804 2.628404 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176903 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051480 35 H 2.160799 4.173319 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728332 39 H 3.727192 3.887349 2.128965 3.585341 4.897901 40 H 5.167373 5.049529 3.426718 5.667201 6.473930 41 H 5.610795 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863731 3.701960 6.235199 5.548601 43 H 4.950111 5.345788 7.143920 5.831276 3.498589 44 H 6.420019 4.446006 4.796294 7.181277 6.979340 45 H 6.339331 6.843921 8.563876 6.879203 4.850098 46 H 4.531411 5.076779 6.085974 4.612424 3.697334 47 H 8.283443 8.680553 10.363705 8.624427 6.868944 48 H 7.015920 7.390498 8.451711 6.966334 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971563 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417145 4.103814 6.807885 4.130213 4.723702 22 C 6.633713 7.237396 1.373183 7.994897 8.514924 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865154 7.703645 1.467805 9.218400 9.079861 25 C 4.582541 4.099701 7.261281 5.181078 4.747031 26 C 9.092606 9.071442 2.508776 10.460331 10.444092 27 C 8.030583 7.448688 2.476563 9.331244 8.825804 28 C 10.275563 10.049380 3.777756 11.633849 11.432992 29 C 9.344920 8.606021 3.756577 10.625770 9.969506 30 C 10.392741 9.845530 4.267535 11.713212 11.222278 31 C 11.731302 11.053829 5.696823 13.035215 12.418189 32 H 2.754045 3.835821 4.316415 3.981574 4.806939 33 H 4.122584 4.470536 3.576209 5.447885 5.721539 34 H 2.914149 4.171972 4.665152 4.198053 5.169110 35 H 4.575888 3.812389 4.067587 5.600033 4.977797 36 H 3.399735 2.967746 5.339086 4.184391 3.826428 37 H 4.577055 4.602294 4.331061 5.543172 5.560888 38 H 3.984041 2.882581 4.847208 5.034264 4.194024 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320361 4.597802 7.070780 3.958581 5.097453 43 H 7.550588 8.273169 2.218366 8.902947 9.538852 44 H 5.463951 4.625817 7.983084 5.940672 5.159622 45 H 9.235524 9.481425 2.741139 10.607374 10.829535 46 H 7.247074 6.471921 2.660819 8.502531 7.838272 47 H 11.219620 11.088383 4.657047 12.587210 12.470981 48 H 9.670077 8.673512 4.626602 10.893231 10.000718 21 22 23 24 25 21 C 0.000000 22 C 6.829435 0.000000 23 C 4.713159 8.822863 0.000000 24 C 7.815452 2.537918 9.737218 0.000000 25 C 2.086972 7.640473 5.231010 7.968316 0.000000 26 C 8.917558 3.035368 11.051382 1.402877 9.143505 27 C 7.919599 3.766431 9.657656 1.403077 7.714442 28 C 9.954416 4.416508 12.138670 2.424502 9.966870 29 C 9.068048 4.950278 10.879322 2.424609 8.669169 30 C 10.025634 5.215752 12.064658 2.800011 9.754403 31 C 11.255630 6.621426 13.323848 4.229327 10.833226 32 H 4.794827 4.236005 4.840826 5.688540 5.922406 33 H 3.252651 3.763328 6.105228 4.577659 3.887588 34 H 2.649064 4.456845 5.153439 5.924499 4.131686 35 H 6.297633 4.863580 5.741088 4.854750 6.446499 36 H 5.964916 5.804037 4.338236 6.371788 6.410814 37 H 6.875216 4.702625 5.954685 5.379270 7.495092 38 H 3.676754 5.578005 5.087420 5.513399 3.139376 39 H 4.575438 7.201778 3.376996 7.304221 4.136880 40 H 4.611764 8.511836 2.163332 9.949843 5.906655 41 H 5.541811 9.383766 2.145451 9.744812 5.234352 42 H 1.080808 6.889376 4.799782 8.197950 3.146937 43 H 7.558634 1.081069 9.793959 2.946645 8.433483 44 H 3.131877 8.475294 5.779020 8.553479 1.081059 45 H 9.109991 2.745812 11.316196 2.163445 9.561178 46 H 7.253991 4.022261 8.733370 2.146481 6.938766 47 H 10.843004 5.084530 13.140599 3.409980 10.914740 48 H 9.361440 5.891432 11.013593 3.410165 8.730145 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127531 8.077195 7.505801 8.383892 33 H 5.690327 4.832157 6.773173 6.067577 6.938377 34 H 6.973451 6.357863 8.186582 7.667388 8.495835 35 H 6.174789 4.652564 7.111885 5.832431 6.968719 36 H 7.656758 6.333060 8.709096 7.565845 8.673112 37 H 6.516022 5.584956 7.613683 6.829665 7.754294 38 H 6.856332 5.120956 7.694563 6.191328 7.408899 39 H 8.699062 6.870082 9.567973 7.933637 9.231419 40 H 11.135135 10.169961 12.358014 11.492365 12.525592 41 H 11.131714 9.360054 12.045605 10.422530 11.726640 42 H 9.235078 8.464867 10.355032 9.672222 10.556903 43 H 2.934253 4.309058 4.265956 5.311093 5.296437 44 H 9.730974 8.148863 10.445548 8.983859 10.106318 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250122 3.316147 0.000000 34 H 9.856602 2.587002 1.779317 0.000000 35 H 8.208822 3.061827 4.260694 4.715315 0.000000 36 H 9.947956 2.505960 4.735146 4.531409 1.776324 37 H 9.061618 2.488038 4.899693 4.856965 1.774671 38 H 8.570431 4.032745 2.550151 3.470676 3.470064 39 H 10.370782 4.283729 4.506147 4.628509 3.475040 40 H 13.874467 4.519462 6.127197 4.670323 6.485318 41 H 12.857265 5.782255 6.574380 6.174249 5.530608 42 H 11.835405 4.719743 3.649637 2.548351 6.702732 43 H 6.631403 5.175814 4.582214 5.222797 5.926080 44 H 11.089766 6.855888 4.776306 5.183149 7.044043 45 H 4.584501 6.847595 5.920746 7.007389 6.632499 46 H 4.601719 5.549505 4.321230 5.839561 3.811172 47 H 2.670963 8.961074 7.676654 9.038029 8.127289 48 H 2.672963 8.032911 6.545534 8.189613 6.060303 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088296 4.639654 2.414610 0.000000 40 H 5.007028 6.211946 6.009323 4.953640 0.000000 41 H 4.482187 6.253614 4.750752 2.505188 4.301126 42 H 6.199943 7.012996 4.499762 5.237890 4.202578 43 H 6.851013 5.680480 6.555431 8.257257 9.353652 44 H 7.085196 8.241495 3.659493 4.497564 6.696781 45 H 7.965993 6.713479 7.401210 9.220220 11.194675 46 H 5.503714 4.984982 4.189084 5.838885 9.392119 47 H 9.694864 8.521731 8.734334 10.631883 13.275111 48 H 7.813035 7.251737 6.267079 7.895842 11.816493 41 42 43 44 45 41 H 0.000000 42 H 6.004475 0.000000 43 H 10.426354 7.552421 0.000000 44 H 5.442955 4.163520 9.270929 0.000000 45 H 11.588510 9.306020 2.292175 10.230942 0.000000 46 H 8.328688 7.862721 4.770690 7.345192 4.296477 47 H 13.103767 11.198940 4.726712 11.402285 2.462743 48 H 10.348068 10.056247 6.330297 8.922989 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4995123708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4451639648 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000306 -0.000000825 -0.000000532 2 9 0.000000193 -0.000000208 0.000000267 3 9 -0.000000255 0.000000897 0.000000786 4 8 -0.000000150 0.000000359 0.000000217 5 7 0.000000178 0.000000013 0.000000834 6 7 -0.000000112 -0.000000236 -0.000000525 7 7 0.000000221 0.000000274 0.000000975 8 7 0.000000404 0.000000086 0.000001581 9 7 -0.000000200 -0.000000219 -0.000000936 10 6 -0.000000016 0.000000110 0.000000127 11 6 -0.000000097 -0.000000003 -0.000000273 12 6 0.000000231 -0.000000197 0.000000430 13 6 -0.000000098 0.000000335 0.000000328 14 6 -0.000000293 0.000000287 -0.000000549 15 6 0.000000114 -0.000000216 -0.000000463 16 6 0.000000015 0.000000161 0.000000342 17 6 -0.000000229 0.000000712 0.000000489 18 6 0.000000015 -0.000000528 -0.000000649 19 6 0.000000002 0.000000338 0.000000551 20 6 -0.000000308 0.000000910 0.000000591 21 6 0.000000338 -0.000000139 0.000001162 22 6 0.000000259 -0.000000793 -0.000000577 23 6 -0.000000257 0.000000706 0.000000638 24 6 0.000000127 -0.000000456 -0.000000636 25 6 0.000000221 0.000000234 0.000001288 26 6 0.000000147 -0.000000711 -0.000000895 27 6 -0.000000167 -0.000000117 -0.000000592 28 6 0.000000044 -0.000000689 -0.000000886 29 6 -0.000000169 -0.000000022 -0.000000707 30 6 -0.000000065 -0.000000332 -0.000000794 31 6 -0.000000001 -0.000000224 -0.000000979 32 1 0.000000015 -0.000000172 -0.000000299 33 1 0.000000266 -0.000000297 0.000000340 34 1 0.000000327 -0.000000400 0.000000362 35 1 -0.000000401 0.000000427 -0.000000519 36 1 -0.000000383 0.000000481 -0.000000431 37 1 -0.000000343 0.000000177 -0.000000849 38 1 -0.000000094 0.000000404 0.000000466 39 1 -0.000000353 0.000000858 0.000000411 40 1 0.000000050 0.000000190 0.000000547 41 1 -0.000000465 0.000001203 0.000000676 42 1 0.000000504 -0.000000310 0.000001042 43 1 0.000000371 -0.000001101 -0.000000753 44 1 0.000000176 0.000000528 0.000001554 45 1 0.000000249 -0.000000962 -0.000001026 46 1 -0.000000207 0.000000108 -0.000000439 47 1 0.000000166 -0.000000867 -0.000001123 48 1 -0.000000274 0.000000227 -0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001581 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000025 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 Trust test= 0.00D+00 RLast= 2.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.18114032D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 -0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 -0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12614 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 0.00000 0.00000 -0.00000 -0.00000 1.23793 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00000 -0.00000 1.88658 D64 -1.23760 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23445 -0.00000 0.00000 -0.00000 -0.00000 -2.23445 D66 0.92455 -0.00000 0.00000 -0.00000 -0.00000 0.92455 D67 -0.14731 -0.00000 0.00000 -0.00000 -0.00000 -0.14731 D68 3.01169 -0.00000 0.00000 -0.00000 -0.00000 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 -0.00000 -0.00000 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95820 -0.00000 0.00000 -0.00003 -0.00003 -2.95823 D90 0.18625 -0.00000 0.00000 -0.00003 -0.00003 0.18622 D91 0.20056 -0.00000 0.00000 -0.00004 -0.00004 0.20052 D92 -2.93818 -0.00000 0.00000 -0.00004 -0.00004 -2.93821 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00000 -0.00000 0.02616 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.179557D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666352 2.622481 2 9 0 -3.555398 -0.966407 1.769295 3 9 0 -6.962339 -0.892106 -1.447331 4 8 0 -0.771058 0.250104 -1.225938 5 7 0 -2.107286 1.983595 0.748226 6 7 0 1.548476 -1.080828 0.259655 7 7 0 -1.831400 2.689221 -0.369667 8 7 0 -3.692633 3.487778 0.625282 9 7 0 8.589017 0.983230 -1.724632 10 6 0 -1.492579 -0.226754 -0.115884 11 6 0 -0.878226 -1.597557 0.293010 12 6 0 -1.353531 0.788751 1.046293 13 6 0 -2.971504 -0.419543 -0.464817 14 6 0 -0.803507 -2.546903 -0.904050 15 6 0 0.481440 -1.427271 0.908638 16 6 0 -3.932298 -0.775420 0.481626 17 6 0 -3.422678 -0.232979 -1.772410 18 6 0 2.645159 -0.978012 1.082926 19 6 0 -5.275447 -0.939929 0.183827 20 6 0 -4.760322 -0.388429 -2.123520 21 6 0 -3.225103 2.461881 1.316281 22 6 0 2.398284 -1.257589 2.404486 23 6 0 -5.667545 -0.739278 -1.133404 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810313 3.580031 -0.396361 26 6 0 5.129163 -0.655848 1.223954 27 6 0 3.962951 -0.088746 -0.816019 28 6 0 6.328587 -0.255210 0.657059 29 6 0 5.157636 0.313115 -1.393427 30 6 0 6.348405 0.233660 -0.657671 31 6 0 7.583534 0.646736 -1.246547 32 1 0 -1.543338 -2.020638 1.053519 33 1 0 -0.298602 1.051320 1.156142 34 1 0 -1.723736 0.385129 1.987496 35 1 0 -0.125568 -2.143521 -1.657498 36 1 0 -1.792202 -2.676839 -1.352163 37 1 0 -0.433344 -3.525590 -0.587629 38 1 0 -0.968634 1.203504 -1.299703 39 1 0 -2.689896 0.035169 -2.525502 40 1 0 -5.988764 -1.212163 0.953030 41 1 0 -5.102125 -0.241724 -3.142309 42 1 0 -3.647401 2.040623 2.217586 43 1 0 3.080204 -1.234552 3.243035 44 1 0 -2.879192 4.322344 -1.179251 45 1 0 5.130928 -1.048381 2.236117 46 1 0 3.033765 -0.031057 -1.373132 47 1 0 7.253809 -0.322615 1.220371 48 1 0 5.177847 0.690783 -2.410791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559714 4.266599 6.299651 0.000000 5 N 4.998821 3.441238 6.054887 2.947510 0.000000 6 N 2.562493 5.323686 8.682360 3.059184 4.795204 7 N 5.880291 4.572848 6.349314 2.794067 1.350446 8 N 7.090418 4.600800 5.845518 4.737630 2.188836 9 N 9.348665 12.786533 15.666475 9.401978 11.023913 10 C 3.819916 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121701 6.367328 2.394272 3.813458 12 C 3.595661 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952125 4.149415 6.400368 2.815655 4.995524 15 C 1.750865 4.153214 7.826036 2.989775 4.285002 16 C 5.223334 1.355221 3.593832 3.736430 3.318721 17 C 6.226161 3.619283 3.615152 2.750107 3.605144 18 C 2.538276 6.238440 9.935471 4.302286 5.609712 19 C 6.538955 2.339440 2.347033 4.867559 4.347733 20 C 7.382439 4.115813 2.357923 4.138551 4.572967 21 C 5.876637 3.473828 5.731816 4.168593 1.341998 22 C 1.713969 5.994546 10.128737 5.049539 5.792118 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602624 11.069882 5.075485 6.561578 25 C 7.021417 5.090709 6.192242 3.991888 2.086369 26 C 4.708572 8.707207 12.385314 6.452545 7.717459 27 C 4.964609 7.998731 10.972962 4.763790 6.602214 28 C 6.082430 9.971761 13.471555 7.362471 8.728374 29 C 6.284087 9.357187 12.179871 5.931395 7.756048 30 C 6.762601 10.267212 13.381585 7.142126 8.748573 31 C 8.187967 11.652181 14.628423 8.364028 9.983902 32 H 2.799622 2.381622 6.073994 3.308868 4.055259 33 H 3.260596 3.879935 7.413525 2.557238 2.075300 34 H 3.274414 2.286754 6.393146 3.354398 2.058640 35 H 4.394226 4.989212 6.953534 2.516415 5.171827 36 H 4.824112 3.972145 5.470342 3.102526 5.121577 37 H 3.893251 4.674583 7.092397 3.844133 5.910813 38 H 5.154299 4.562741 6.351209 0.976446 2.469632 39 H 6.420029 4.494167 4.502894 2.327446 3.853971 40 H 6.955487 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599297 4.761566 5.390488 42 H 5.764208 3.041654 5.746419 4.830855 2.129372 43 H 2.451573 6.802574 11.089159 6.083432 6.594740 44 H 7.967116 6.092788 6.628306 4.585798 3.127419 45 H 4.443003 8.699247 12.642757 6.964577 7.987392 46 H 4.885012 7.359809 10.033394 3.818036 5.915183 47 H 6.789381 10.842266 14.475490 8.408979 9.652545 48 H 7.107215 9.822880 12.280794 6.081739 8.045117 6 7 8 9 10 6 N 0.000000 7 N 5.102243 0.000000 8 N 6.962404 2.256502 0.000000 9 N 7.600457 10.645724 12.752795 0.000000 10 C 3.180957 2.946543 4.380332 10.280598 0.000000 11 C 2.481331 4.441188 5.821677 10.017986 1.556832 12 C 3.540589 2.417661 3.596303 10.323279 1.549594 13 C 4.625189 3.312597 4.120133 11.713264 1.531712 14 C 3.005895 5.362753 6.863182 10.067507 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527378 16 C 5.493763 4.140315 4.272344 12.835255 2.571047 17 C 5.436958 3.610970 4.434617 12.073204 2.543502 18 C 1.375158 5.966423 7.766616 6.859905 4.372917 19 C 6.825799 5.033741 4.722793 14.126717 3.861158 20 C 6.779371 4.596359 4.870406 13.425550 3.838605 21 C 6.037740 2.199207 1.322319 12.288490 3.504497 22 C 2.313810 6.415876 7.923594 7.771490 4.749073 23 C 7.357189 5.201337 4.986106 14.372410 4.327629 24 C 2.446966 6.678413 8.638368 5.392421 5.468735 25 C 6.415062 1.323830 1.353053 11.766581 4.038156 26 C 3.732533 7.885338 9.764841 4.832320 6.769546 27 C 2.823295 6.441338 8.571862 4.834790 5.502003 28 C 4.867139 8.735515 10.697468 3.509378 7.859318 29 C 4.207351 7.452556 9.616701 3.511855 6.793301 30 C 5.060503 8.545288 10.632859 2.592412 7.873153 31 C 6.455622 9.673761 11.778251 1.163095 9.187884 32 H 3.327578 4.928611 5.928364 10.927303 2.141985 33 H 2.959973 2.712984 4.211601 9.343087 2.162661 34 H 3.980180 3.297977 3.919007 10.976816 2.202735 35 H 2.758118 5.284294 7.046031 9.258784 2.814123 36 H 4.037987 5.455404 6.747179 11.013834 2.760630 37 H 3.259196 6.373848 7.828246 10.150135 3.496690 38 H 3.739735 1.953634 4.042727 9.569628 1.929140 39 H 5.192914 3.525426 4.780525 11.346987 2.703412 40 H 7.570205 5.852692 5.241095 14.983368 4.725388 41 H 7.517177 5.193806 5.485489 13.818744 4.710446 42 H 6.369779 3.226828 2.152147 12.899189 3.902479 43 H 3.357138 7.250618 8.661659 7.742306 5.762667 44 H 7.132248 2.102471 2.148145 11.956879 4.873165 45 H 4.091628 8.320685 10.051206 5.636786 7.076568 46 H 2.444197 5.663629 7.849859 5.658017 4.701783 47 H 5.835126 9.702598 11.605938 3.487270 8.848393 48 H 4.841717 7.568982 9.783983 3.491765 7.113582 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853256 4.482002 17 C 3.549967 3.642855 1.395766 3.601160 4.884311 18 C 3.663611 4.371763 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396944 5.990151 5.387963 22 C 3.912727 4.484229 6.145717 4.781234 2.437343 23 C 5.070392 5.069189 2.796047 5.194129 6.515619 24 C 4.920591 5.483937 6.970592 5.317218 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132841 26 C 6.151602 6.644076 8.278200 6.580355 4.721848 27 C 5.190709 5.701156 6.951218 5.363712 4.109380 28 C 7.339795 7.762492 9.368954 7.652168 5.968764 29 C 6.551823 6.969488 8.214745 6.629813 5.495021 30 C 7.515408 7.907682 9.344762 7.677375 6.295498 31 C 8.888671 9.227589 10.637522 8.981040 7.706235 32 H 1.095328 2.815803 2.628404 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051480 35 H 2.160799 4.173320 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413268 2.709760 3.774832 3.728332 39 H 3.727191 3.887349 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667201 6.473931 41 H 5.610795 5.714738 3.426387 5.366728 6.999421 42 H 4.960713 2.863730 3.701964 6.235201 5.548600 43 H 4.950110 5.345786 7.143919 5.831276 3.498589 44 H 6.420019 4.446006 4.796293 7.181278 6.979341 45 H 6.339337 6.843898 8.563871 6.879225 4.850103 46 H 4.531405 5.076817 6.085985 4.612394 3.697330 47 H 8.283446 8.680537 10.363700 8.624440 6.868946 48 H 7.015915 7.390529 8.451720 6.966310 6.128703 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417147 4.103818 6.807885 4.130215 4.723706 22 C 6.633713 7.237395 1.373183 7.994897 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865155 7.703645 1.467805 9.218401 9.079861 25 C 4.582539 4.099701 7.261283 5.181076 4.747030 26 C 9.092604 9.071439 2.508776 10.460329 10.444090 27 C 8.030589 7.448691 2.476563 9.331249 8.825806 28 C 10.275561 10.049377 3.777757 11.633847 11.432990 29 C 9.344926 8.606024 3.756578 10.625775 9.969508 30 C 10.392743 9.845530 4.267536 11.713214 11.222278 31 C 11.731304 11.053829 5.696823 13.035217 12.418189 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576210 5.447885 5.721539 34 H 2.914149 4.171973 4.665152 4.198053 5.169110 35 H 4.575887 3.812389 4.067587 5.600033 4.977797 36 H 3.399734 2.967745 5.339086 4.184390 3.826427 37 H 4.577054 4.602294 4.331061 5.543171 5.560887 38 H 3.984040 2.882579 4.847209 5.034263 4.194022 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320365 4.597808 7.070779 3.958586 5.097460 43 H 7.550587 8.273168 2.218366 8.902947 9.538851 44 H 5.463949 4.625816 7.983087 5.940668 5.159620 45 H 9.235519 9.481421 2.741140 10.607370 10.829533 46 H 7.247085 6.471928 2.660819 8.502540 7.838277 47 H 11.219616 11.088379 4.657048 12.587206 12.470977 48 H 9.670087 8.673517 4.626602 10.893238 10.000721 21 22 23 24 25 21 C 0.000000 22 C 6.829431 0.000000 23 C 4.713163 8.822863 0.000000 24 C 7.815455 2.537919 9.737218 0.000000 25 C 2.086972 7.640471 5.231008 7.968322 0.000000 26 C 8.917540 3.035367 11.051381 1.402877 9.143489 27 C 7.919629 3.766435 9.657659 1.403077 7.714476 28 C 9.954403 4.416508 12.138668 2.424502 9.966859 29 C 9.068078 4.950281 10.879325 2.424609 8.669205 30 C 10.025643 5.215754 12.064659 2.800011 9.754415 31 C 11.255642 6.621428 13.323849 4.229328 10.833241 32 H 4.794827 4.236005 4.840827 5.688540 5.922405 33 H 3.252650 3.763325 6.105228 4.577663 3.887588 34 H 2.649063 4.456843 5.153440 5.924501 4.131686 35 H 6.297635 4.863581 5.741087 4.854748 6.446501 36 H 5.964918 5.804038 4.338235 6.371787 6.410814 37 H 6.875216 4.702627 5.954684 5.379268 7.495093 38 H 3.676756 5.578004 5.087418 5.513402 3.139378 39 H 4.575443 7.201777 3.376996 7.304220 4.136882 40 H 4.611765 8.511836 2.163332 9.949845 5.906652 41 H 5.541815 9.383765 2.145451 9.744811 5.234352 42 H 1.080808 6.889371 4.799789 8.197952 3.146937 43 H 7.558630 1.081069 9.793959 2.946647 8.433481 44 H 3.131877 8.475292 5.779017 8.553485 1.081059 45 H 9.109956 2.745808 11.316194 2.163446 9.561143 46 H 7.254041 4.022265 8.733376 2.146481 6.938825 47 H 10.842980 5.084528 13.140596 3.409980 10.914716 48 H 9.361486 5.891436 11.013598 3.410166 8.730200 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812780 6.127528 8.077197 7.505798 8.383892 33 H 5.690313 4.832184 6.773163 6.067602 6.938385 34 H 6.973440 6.357882 8.186575 7.667406 8.495841 35 H 6.174799 4.652545 7.111892 5.832414 6.968714 36 H 7.656767 6.333045 8.709103 7.565830 8.673109 37 H 6.516038 5.584933 7.613695 6.829644 7.754289 38 H 6.856323 5.120976 7.694557 6.191347 7.408905 39 H 8.699059 6.870085 9.567971 7.933639 9.231419 40 H 11.135134 10.169967 12.358013 11.492370 12.525594 41 H 11.131712 9.360055 12.045603 10.422530 11.726639 42 H 9.235060 8.464893 10.355019 9.672248 10.556910 43 H 2.934250 4.309064 4.265955 5.311100 5.296442 44 H 9.730958 8.148900 10.445537 8.983897 10.106332 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250132 3.316146 0.000000 34 H 9.856609 2.587001 1.779317 0.000000 35 H 8.208817 3.061826 4.260695 4.715315 0.000000 36 H 9.947951 2.505961 4.735146 4.531408 1.776323 37 H 9.061612 2.488038 4.899694 4.856964 1.774671 38 H 8.570438 4.032744 2.550153 3.470677 3.470065 39 H 10.370782 4.283729 4.506147 4.628509 3.475040 40 H 13.874470 4.519463 6.127198 4.670324 6.485318 41 H 12.857263 5.782255 6.574380 6.174250 5.530607 42 H 11.835414 4.719743 3.649635 2.548350 6.702734 43 H 6.631408 5.175814 4.582211 5.222794 5.926080 44 H 11.089782 6.855887 4.776307 5.183149 7.044045 45 H 4.584501 6.847601 5.920717 7.007366 6.632520 46 H 4.601720 5.549499 4.321278 5.839593 3.811136 47 H 2.670963 8.961078 7.676636 9.038014 8.127302 48 H 2.672964 8.032906 6.545571 8.189640 6.060276 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967124 4.812267 0.000000 39 H 3.088296 4.639654 2.414608 0.000000 40 H 5.007027 6.211945 6.009322 4.953640 0.000000 41 H 4.482187 6.253613 4.750750 2.505188 4.301125 42 H 6.199945 7.012996 4.499765 5.237896 4.202583 43 H 6.851013 5.680481 6.555431 8.257256 9.353652 44 H 7.085196 8.241496 3.659495 4.497565 6.696777 45 H 7.966013 6.713511 7.401194 9.220217 11.194672 46 H 5.503686 4.984939 4.189121 5.838891 9.392128 47 H 9.694876 8.521751 8.734322 10.631879 13.275109 48 H 7.813012 7.251703 6.267107 7.895846 11.816501 41 42 43 44 45 41 H 0.000000 42 H 6.004482 0.000000 43 H 10.426353 7.552415 0.000000 44 H 5.442953 4.163520 9.270928 0.000000 45 H 11.588509 9.305984 2.292163 10.230907 0.000000 46 H 8.328690 7.862766 4.770698 7.345254 4.296478 47 H 13.103764 11.198915 4.726709 11.402260 2.462742 48 H 10.348068 10.056289 6.330306 8.923049 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864514 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992541607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449057777 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3483 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2161. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 809 242. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000211 -0.000000650 -0.000000528 2 9 0.000000193 -0.000000212 0.000000281 3 9 -0.000000281 0.000000892 0.000000773 4 8 -0.000000164 0.000000398 0.000000159 5 7 0.000000396 -0.000000069 0.000000747 6 7 0.000000045 -0.000000161 -0.000000443 7 7 0.000000022 0.000000128 0.000001080 8 7 0.000000220 0.000000175 0.000001329 9 7 -0.000000156 -0.000000217 -0.000000985 10 6 -0.000000033 0.000000176 0.000000233 11 6 -0.000000003 -0.000000076 -0.000000295 12 6 0.000000197 -0.000000147 0.000000410 13 6 -0.000000070 0.000000326 0.000000343 14 6 -0.000000342 0.000000288 -0.000000525 15 6 -0.000000060 -0.000000385 -0.000000400 16 6 0.000000040 0.000000159 0.000000416 17 6 -0.000000291 0.000000718 0.000000389 18 6 0.000000216 -0.000000439 -0.000000568 19 6 -0.000000093 0.000000337 0.000000478 20 6 -0.000000349 0.000000903 0.000000598 21 6 0.000000520 -0.000000174 0.000001137 22 6 0.000000274 -0.000000893 -0.000000779 23 6 -0.000000141 0.000000724 0.000000658 24 6 -0.000000048 -0.000000418 -0.000000791 25 6 0.000000370 0.000000346 0.000001406 26 6 0.000000026 -0.000000745 -0.000000912 27 6 -0.000000066 -0.000000103 -0.000000490 28 6 0.000000118 -0.000000698 -0.000000899 29 6 -0.000000318 -0.000000054 -0.000000645 30 6 -0.000000155 -0.000000332 -0.000000878 31 6 0.000000001 -0.000000195 -0.000000922 32 1 0.000000000 -0.000000177 -0.000000285 33 1 0.000000232 -0.000000294 0.000000328 34 1 0.000000328 -0.000000417 0.000000366 35 1 -0.000000376 0.000000442 -0.000000545 36 1 -0.000000388 0.000000475 -0.000000436 37 1 -0.000000336 0.000000174 -0.000000861 38 1 -0.000000059 0.000000390 0.000000479 39 1 -0.000000348 0.000000853 0.000000414 40 1 0.000000070 0.000000189 0.000000575 41 1 -0.000000451 0.000001200 0.000000695 42 1 0.000000444 -0.000000330 0.000001131 43 1 0.000000395 -0.000001101 -0.000000770 44 1 0.000000138 0.000000523 0.000001580 45 1 0.000000276 -0.000001023 -0.000000979 46 1 -0.000000147 0.000000142 -0.000000427 47 1 0.000000212 -0.000000899 -0.000001096 48 1 -0.000000268 0.000000251 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001580 RMS 0.000000543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000036 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= 1.91D-11 DEPred=-6.18D-12 R=-3.09D+00 Trust test=-3.09D+00 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.31574803D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 -0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86159 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75877 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 0.00000 0.00000 -0.00000 -0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23793 -0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08918 0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23760 D65 -2.23445 0.00000 0.00000 0.00000 0.00000 -2.23445 D66 0.92455 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14731 0.00000 0.00000 0.00000 0.00000 -0.14731 D68 3.01169 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00001 0.00001 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95823 0.00000 0.00000 0.00005 0.00005 -2.95818 D90 0.18622 0.00000 0.00000 0.00005 0.00005 0.18627 D91 0.20052 0.00000 0.00000 0.00005 0.00005 0.20057 D92 -2.93821 0.00000 0.00000 0.00005 0.00005 -2.93816 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02616 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.124685D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666345 2.622487 2 9 0 -3.555396 -0.966398 1.769301 3 9 0 -6.962340 -0.892112 -1.447322 4 8 0 -0.771059 0.250094 -1.225941 5 7 0 -2.107282 1.983598 0.748212 6 7 0 1.548475 -1.080829 0.259659 7 7 0 -1.831393 2.689218 -0.369684 8 7 0 -3.692628 3.487780 0.625255 9 7 0 8.589012 0.983247 -1.724625 10 6 0 -1.492579 -0.226757 -0.115884 11 6 0 -0.878227 -1.597559 0.293017 12 6 0 -1.353529 0.788755 1.046287 13 6 0 -2.971504 -0.419546 -0.464815 14 6 0 -0.803509 -2.546910 -0.904038 15 6 0 0.481440 -1.427270 0.908643 16 6 0 -3.932298 -0.775418 0.481631 17 6 0 -3.422680 -0.232989 -1.772409 18 6 0 2.645159 -0.978013 1.082928 19 6 0 -5.275447 -0.939928 0.183835 20 6 0 -4.760324 -0.388440 -2.123517 21 6 0 -3.225100 2.461888 1.316261 22 6 0 2.398285 -1.257587 2.404488 23 6 0 -5.667547 -0.739283 -1.133397 24 6 0 3.930253 -0.573914 0.500100 25 6 0 -2.810305 3.580029 -0.396385 26 6 0 5.129170 -0.655899 1.223936 27 6 0 3.962941 -0.088692 -0.815998 28 6 0 6.328593 -0.255258 0.657044 29 6 0 5.157625 0.313174 -1.393404 30 6 0 6.348402 0.233669 -0.657666 31 6 0 7.583530 0.646749 -1.246540 32 1 0 -1.543339 -2.020635 1.053528 33 1 0 -0.298600 1.051322 1.156134 34 1 0 -1.723735 0.385138 1.987492 35 1 0 -0.125571 -2.143532 -1.657489 36 1 0 -1.792205 -2.676849 -1.352150 37 1 0 -0.433346 -3.525596 -0.587614 38 1 0 -0.968631 1.203494 -1.299710 39 1 0 -2.689899 0.035155 -2.525503 40 1 0 -5.988763 -1.212157 0.953040 41 1 0 -5.102128 -0.241740 -3.142305 42 1 0 -3.647401 2.040634 2.217568 43 1 0 3.080207 -1.234545 3.243036 44 1 0 -2.879181 4.322338 -1.179279 45 1 0 5.130940 -1.048480 2.236082 46 1 0 3.033749 -0.030965 -1.373097 47 1 0 7.253821 -0.322703 1.220340 48 1 0 5.177830 0.690885 -2.410752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559716 4.266599 6.299652 0.000000 5 N 4.998824 3.441240 6.054888 2.947508 0.000000 6 N 2.562494 5.323684 8.682360 3.059183 4.795201 7 N 5.880292 4.572852 6.349319 2.794066 1.350446 8 N 7.090422 4.600802 5.845515 4.737626 2.188837 9 N 9.348663 12.786528 15.666475 9.401975 11.023898 10 C 3.819917 2.890711 5.668661 1.407198 2.451569 11 C 2.841853 3.121700 6.367328 2.394273 3.813458 12 C 3.595664 2.907152 6.364131 2.406750 1.443829 13 C 4.992140 2.373026 4.137077 2.422745 2.827263 14 C 3.952125 4.149415 6.400368 2.815654 4.995524 15 C 1.750866 4.153213 7.826035 2.989775 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318722 17 C 6.226162 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238439 9.935471 4.302286 5.609711 19 C 6.538955 2.339440 2.347033 4.867560 4.347735 20 C 7.382439 4.115813 2.357923 4.138551 4.572966 21 C 5.876642 3.473829 5.731812 4.168590 1.341998 22 C 1.713969 5.994546 10.128738 5.049541 5.792121 23 C 7.491778 3.597001 1.341043 4.996301 4.861072 24 C 3.977936 7.602621 11.069882 5.075484 6.561573 25 C 7.021419 5.090713 6.192246 3.991886 2.086369 26 C 4.708572 8.707211 12.385315 6.452552 7.717480 27 C 4.964606 7.998720 10.972958 4.763778 6.602177 28 C 6.082429 9.971764 13.471557 7.362477 8.728389 29 C 6.284085 9.357177 12.179868 5.931384 7.756011 30 C 6.762599 10.267207 13.381585 7.142124 8.748562 31 C 8.187965 11.652177 14.628423 8.364025 9.983889 32 H 2.799622 2.381622 6.073993 3.308868 4.055260 33 H 3.260599 3.879934 7.413525 2.557238 2.075300 34 H 3.274417 2.286753 6.393145 3.354398 2.058640 35 H 4.394226 4.989212 6.953534 2.516414 5.171825 36 H 4.824111 3.972146 5.470343 3.102525 5.121577 37 H 3.893250 4.674584 7.092397 3.844132 5.910813 38 H 5.154299 4.562742 6.351212 0.976446 2.469630 39 H 6.420031 4.494167 4.502894 2.327446 3.853969 40 H 6.955485 2.578363 2.609984 5.840426 5.031968 41 H 8.335922 5.200134 2.599296 4.761566 5.390488 42 H 5.764213 3.041653 5.746411 4.830852 2.129372 43 H 2.451574 6.802575 11.089160 6.083434 6.594743 44 H 7.967118 6.092792 6.628312 4.585796 3.127420 45 H 4.443004 8.699256 12.642759 6.964589 7.987434 46 H 4.885009 7.359792 10.033389 3.818012 5.915117 47 H 6.789381 10.842273 14.475493 8.408989 9.652574 48 H 7.107212 9.822864 12.280790 6.081723 8.045061 6 7 8 9 10 6 N 0.000000 7 N 5.102237 0.000000 8 N 6.962400 2.256502 0.000000 9 N 7.600458 10.645705 12.752777 0.000000 10 C 3.180955 2.946543 4.380330 10.280595 0.000000 11 C 2.481331 4.441188 5.821676 10.017987 1.556832 12 C 3.540586 2.417661 3.596303 10.323270 1.549594 13 C 4.625188 3.312600 4.120130 11.713262 1.531712 14 C 3.005896 5.362752 6.863180 10.067514 2.545410 15 C 1.296058 4.891706 6.454523 8.858749 2.527377 16 C 5.493762 4.140318 4.272344 12.835251 2.571047 17 C 5.436957 3.610972 4.434612 12.073204 2.543502 18 C 1.375158 5.966420 7.766615 6.859904 4.372917 19 C 6.825798 5.033745 4.722792 14.126715 3.861158 20 C 6.779370 4.596362 4.870401 13.425551 3.838605 21 C 6.037737 2.199206 1.322319 12.288475 3.504495 22 C 2.313810 6.415877 7.923598 7.771487 4.749075 23 C 7.357188 5.201342 4.986103 14.372409 4.327629 24 C 2.446966 6.678406 8.638364 5.392420 5.468734 25 C 6.415056 1.323830 1.353053 11.766560 4.038156 26 C 3.732530 7.885358 9.764867 4.832321 6.769552 27 C 2.823299 6.441294 8.571820 4.834790 5.501992 28 C 4.867136 8.735529 10.697486 3.509378 7.859323 29 C 4.207354 7.452514 9.616657 3.511854 6.793291 30 C 5.060503 8.545273 10.632846 2.592413 7.873151 31 C 6.455622 9.673744 11.778235 1.163095 9.187881 32 H 3.327578 4.928613 5.928364 10.927304 2.141985 33 H 2.959970 2.712983 4.211601 9.343076 2.162661 34 H 3.980179 3.297977 3.919007 10.976808 2.202735 35 H 2.758119 5.284292 7.046027 9.258792 2.814122 36 H 4.037988 5.455405 6.747176 11.013841 2.760630 37 H 3.259198 6.373848 7.828245 10.150143 3.496690 38 H 3.739731 1.953633 4.042723 9.569620 1.929141 39 H 5.192914 3.525427 4.780519 11.346987 2.703412 40 H 7.570203 5.852696 5.241096 14.983365 4.725387 41 H 7.517177 5.193809 5.485483 13.818746 4.710446 42 H 6.369778 3.226828 2.152147 12.899177 3.902476 43 H 3.357138 7.250619 8.661664 7.742299 5.762669 44 H 7.132243 2.102471 2.148144 11.956856 4.873165 45 H 4.091620 8.320726 10.051257 5.636788 7.076579 46 H 2.444206 5.663553 7.849785 5.658016 4.701761 47 H 5.835122 9.702626 11.605975 3.487271 8.848402 48 H 4.841723 7.568916 9.783915 3.491764 7.113567 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482001 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371763 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874843 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396940 5.990149 5.387963 22 C 3.912727 4.484232 6.145719 4.781233 2.437344 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920590 5.483934 6.970591 5.317219 3.576232 25 C 5.569166 3.463338 4.003408 6.467173 6.132840 26 C 6.151598 6.644093 8.278205 6.580340 4.721845 27 C 5.190713 5.701128 6.951210 5.363733 4.109383 28 C 7.339792 7.762504 9.368958 7.652158 5.968762 29 C 6.551827 6.969462 8.214737 6.629833 5.495023 30 C 7.515409 7.907674 9.344760 7.677379 6.295498 31 C 8.888672 9.227581 10.637520 8.981047 7.706235 32 H 1.095328 2.815804 2.628404 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176903 2.610198 34 H 2.741755 1.088957 2.866750 4.219558 3.051481 35 H 2.160799 4.173319 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585341 4.897901 40 H 5.167373 5.049529 3.426718 5.667201 6.473930 41 H 5.610795 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863731 3.701959 6.235199 5.548601 43 H 4.950111 5.345789 7.143920 5.831276 3.498589 44 H 6.420019 4.446006 4.796295 7.181277 6.979340 45 H 6.339328 6.843930 8.563878 6.879196 4.850096 46 H 4.531414 5.076767 6.085971 4.612434 3.697335 47 H 8.283442 8.680559 10.363707 8.624422 6.868943 48 H 7.015922 7.390490 8.451708 6.966342 6.128707 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971563 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417145 4.103813 6.807885 4.130213 4.723701 22 C 6.633714 7.237396 1.373183 7.994897 8.514924 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865154 7.703644 1.467805 9.218400 9.079861 25 C 4.582543 4.099701 7.261280 5.181080 4.747032 26 C 9.092607 9.071443 2.508775 10.460332 10.444092 27 C 8.030581 7.448686 2.476562 9.331242 8.825803 28 C 10.275564 10.049381 3.777756 11.633849 11.432993 29 C 9.344918 8.606020 3.756577 10.625768 9.969506 30 C 10.392740 9.845530 4.267535 11.713212 11.222278 31 C 11.731302 11.053829 5.696823 13.035215 12.418190 32 H 2.754044 3.835821 4.316415 3.981574 4.806939 33 H 4.122584 4.470536 3.576210 5.447885 5.721539 34 H 2.914148 4.171972 4.665152 4.198052 5.169109 35 H 4.575887 3.812389 4.067587 5.600032 4.977797 36 H 3.399734 2.967746 5.339086 4.184391 3.826428 37 H 4.577054 4.602295 4.331060 5.543172 5.560888 38 H 3.984042 2.882582 4.847207 5.034265 4.194025 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320360 4.597801 7.070781 3.958580 5.097451 43 H 7.550588 8.273170 2.218365 8.902947 9.538852 44 H 5.463953 4.625818 7.983084 5.940674 5.159623 45 H 9.235526 9.481426 2.741138 10.607375 10.829536 46 H 7.247071 6.471919 2.660819 8.502529 7.838271 47 H 11.219622 11.088385 4.657047 12.587211 12.470982 48 H 9.670075 8.673511 4.626602 10.893229 10.000717 21 22 23 24 25 21 C 0.000000 22 C 6.829436 0.000000 23 C 4.713159 8.822863 0.000000 24 C 7.815452 2.537918 9.737218 0.000000 25 C 2.086972 7.640474 5.231011 7.968315 0.000000 26 C 8.917564 3.035369 11.051383 1.402877 9.143511 27 C 7.919591 3.766430 9.657655 1.403077 7.714431 28 C 9.954421 4.416508 12.138670 2.424502 9.966875 29 C 9.068040 4.950277 10.879321 2.424609 8.669158 30 C 10.025632 5.215751 12.064658 2.800011 9.754400 31 C 11.255629 6.621425 13.323848 4.229327 10.833222 32 H 4.794827 4.236005 4.840826 5.688540 5.922406 33 H 3.252651 3.763329 6.105228 4.577660 3.887587 34 H 2.649064 4.456847 5.153438 5.924499 4.131686 35 H 6.297632 4.863580 5.741087 4.854750 6.446498 36 H 5.964916 5.804037 4.338236 6.371788 6.410814 37 H 6.875216 4.702624 5.954685 5.379270 7.495092 38 H 3.676753 5.578005 5.087421 5.513398 3.139375 39 H 4.575437 7.201779 3.376996 7.304221 4.136880 40 H 4.611764 8.511836 2.163332 9.949843 5.906657 41 H 5.541809 9.383767 2.145451 9.744812 5.234353 42 H 1.080808 6.889378 4.799780 8.197950 3.146937 43 H 7.558636 1.081069 9.793959 2.946644 8.433483 44 H 3.131877 8.475294 5.779022 8.553478 1.081059 45 H 9.110003 2.745813 11.316197 2.163445 9.561190 46 H 7.253975 4.022259 8.733368 2.146481 6.938747 47 H 10.843014 5.084530 13.140600 3.409980 10.914749 48 H 9.361427 5.891431 11.013592 3.410165 8.730127 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428707 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812776 6.127532 8.077194 7.505802 8.383892 33 H 5.690333 4.832149 6.773177 6.067570 6.938376 34 H 6.973456 6.357857 8.186586 7.667383 8.495834 35 H 6.174785 4.652570 7.111883 5.832436 6.968720 36 H 7.656754 6.333065 8.709094 7.565849 8.673114 37 H 6.516016 5.584963 7.613679 6.829672 7.754295 38 H 6.856334 5.120950 7.694565 6.191322 7.408898 39 H 8.699062 6.870081 9.567974 7.933636 9.231420 40 H 11.135136 10.169960 12.358015 11.492363 12.525591 41 H 11.131714 9.360054 12.045606 10.422530 11.726640 42 H 9.235085 8.464860 10.355038 9.672214 10.556902 43 H 2.934254 4.309056 4.265955 5.311091 5.296436 44 H 9.730980 8.148852 10.445552 8.983847 10.106314 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782893 0.000000 33 H 8.250121 3.316146 0.000000 34 H 9.856602 2.587002 1.779317 0.000000 35 H 8.208824 3.061827 4.260694 4.715315 0.000000 36 H 9.947958 2.505960 4.735146 4.531409 1.776324 37 H 9.061620 2.488038 4.899693 4.856966 1.774671 38 H 8.570430 4.032745 2.550151 3.470676 3.470064 39 H 10.370783 4.283729 4.506147 4.628508 3.475040 40 H 13.874467 4.519462 6.127197 4.670322 6.485317 41 H 12.857265 5.782255 6.574380 6.174248 5.530607 42 H 11.835404 4.719744 3.649637 2.548351 6.702731 43 H 6.631402 5.175815 4.582214 5.222798 5.926080 44 H 11.089761 6.855889 4.776305 5.183149 7.044042 45 H 4.584502 6.847592 5.920757 7.007398 6.632492 46 H 4.601720 5.549507 4.321216 5.839551 3.811184 47 H 2.670963 8.961073 7.676662 9.038035 8.127285 48 H 2.672963 8.032912 6.545523 8.189605 6.060312 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088296 4.639654 2.414611 0.000000 40 H 5.007028 6.211946 6.009324 4.953640 0.000000 41 H 4.482188 6.253614 4.750753 2.505188 4.301126 42 H 6.199942 7.012996 4.499762 5.237889 4.202578 43 H 6.851013 5.680480 6.555431 8.257258 9.353652 44 H 7.085197 8.241495 3.659493 4.497564 6.696784 45 H 7.965986 6.713467 7.401215 9.220221 11.194677 46 H 5.503723 4.984995 4.189072 5.838883 9.392117 47 H 9.694859 8.521723 8.734338 10.631885 13.275113 48 H 7.813043 7.251747 6.267070 7.895841 11.816491 41 42 43 44 45 41 H 0.000000 42 H 6.004473 0.000000 43 H 10.426354 7.552423 0.000000 44 H 5.442956 4.163520 9.270929 0.000000 45 H 11.588510 9.306033 2.292179 10.230954 0.000000 46 H 8.328687 7.862707 4.770687 7.345172 4.296477 47 H 13.103768 11.198950 4.726713 11.402294 2.462744 48 H 10.348067 10.056235 6.330295 8.922970 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4995370787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4451886673 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3654 1991. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000335 -0.000000937 -0.000000527 2 9 0.000000191 -0.000000208 0.000000271 3 9 -0.000000247 0.000000899 0.000000793 4 8 -0.000000133 0.000000330 0.000000239 5 7 0.000000091 -0.000000016 0.000000958 6 7 -0.000000135 -0.000000262 -0.000000552 7 7 0.000000347 0.000000351 0.000000896 8 7 0.000000548 0.000000011 0.000001685 9 7 -0.000000211 -0.000000211 -0.000000913 10 6 -0.000000018 0.000000072 0.000000083 11 6 -0.000000154 0.000000044 -0.000000271 12 6 0.000000243 -0.000000236 0.000000426 13 6 -0.000000113 0.000000349 0.000000305 14 6 -0.000000272 0.000000289 -0.000000563 15 6 0.000000176 -0.000000134 -0.000000475 16 6 0.000000008 0.000000162 0.000000312 17 6 -0.000000218 0.000000706 0.000000533 18 6 -0.000000080 -0.000000589 -0.000000717 19 6 0.000000044 0.000000337 0.000000598 20 6 -0.000000281 0.000000913 0.000000598 21 6 0.000000223 -0.000000058 0.000001108 22 6 0.000000245 -0.000000718 -0.000000498 23 6 -0.000000297 0.000000704 0.000000600 24 6 0.000000179 -0.000000476 -0.000000574 25 6 0.000000048 0.000000236 0.000001259 26 6 0.000000241 -0.000000690 -0.000000891 27 6 -0.000000196 -0.000000111 -0.000000659 28 6 0.000000031 -0.000000661 -0.000000943 29 6 -0.000000048 -0.000000009 -0.000000696 30 6 -0.000000022 -0.000000329 -0.000000747 31 6 -0.000000087 -0.000000277 -0.000000976 32 1 0.000000023 -0.000000173 -0.000000305 33 1 0.000000297 -0.000000294 0.000000344 34 1 0.000000325 -0.000000393 0.000000363 35 1 -0.000000408 0.000000421 -0.000000510 36 1 -0.000000381 0.000000485 -0.000000425 37 1 -0.000000345 0.000000177 -0.000000839 38 1 -0.000000113 0.000000416 0.000000462 39 1 -0.000000353 0.000000860 0.000000411 40 1 0.000000038 0.000000189 0.000000539 41 1 -0.000000472 0.000001203 0.000000673 42 1 0.000000541 -0.000000298 0.000000995 43 1 0.000000368 -0.000001096 -0.000000733 44 1 0.000000202 0.000000512 0.000001554 45 1 0.000000236 -0.000000943 -0.000001033 46 1 -0.000000238 0.000000093 -0.000000441 47 1 0.000000126 -0.000000856 -0.000001145 48 1 -0.000000283 0.000000215 -0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001685 RMS 0.000000544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000048 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -4.55D-12 DEPred=-1.12D-11 R= 4.04D-01 Trust test= 4.04D-01 RLast= 9.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-4.42453653D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 -0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 -0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D1 0.00526 0.00000 0.00000 0.00001 0.00001 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D4 3.12487 -0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75877 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00001 0.00001 1.93618 D14 -2.27057 0.00000 0.00000 0.00001 0.00001 -2.27056 D15 -0.20050 0.00000 0.00000 0.00001 0.00001 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08919 D50 1.16894 -0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00000 -0.00000 1.88658 D64 -1.23760 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23445 -0.00000 0.00000 -0.00000 -0.00000 -2.23445 D66 0.92455 -0.00000 0.00000 -0.00000 -0.00000 0.92455 D67 -0.14731 -0.00000 0.00000 -0.00000 -0.00000 -0.14731 D68 3.01169 -0.00000 0.00000 -0.00000 -0.00000 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 -0.00001 -0.00001 -3.12476 D87 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95818 -0.00000 0.00000 -0.00006 -0.00006 -2.95825 D90 0.18627 -0.00000 0.00000 -0.00006 -0.00006 0.18620 D91 0.20057 -0.00000 0.00000 -0.00007 -0.00007 0.20051 D92 -2.93816 -0.00000 0.00000 -0.00007 -0.00007 -2.93823 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00001 0.00001 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.120556D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666354 2.622479 2 9 0 -3.555398 -0.966410 1.769293 3 9 0 -6.962338 -0.892104 -1.447334 4 8 0 -0.771058 0.250108 -1.225936 5 7 0 -2.107287 1.983594 0.748231 6 7 0 1.548476 -1.080829 0.259654 7 7 0 -1.831403 2.689222 -0.369661 8 7 0 -3.692635 3.487777 0.625292 9 7 0 8.589019 0.983224 -1.724634 10 6 0 -1.492579 -0.226753 -0.115884 11 6 0 -0.878226 -1.597557 0.293007 12 6 0 -1.353531 0.788750 1.046295 13 6 0 -2.971504 -0.419541 -0.464818 14 6 0 -0.803506 -2.546900 -0.904054 15 6 0 0.481441 -1.427272 0.908636 16 6 0 -3.932299 -0.775420 0.481624 17 6 0 -3.422678 -0.232975 -1.772411 18 6 0 2.645159 -0.978012 1.082925 19 6 0 -5.275447 -0.939930 0.183825 20 6 0 -4.760321 -0.388425 -2.123522 21 6 0 -3.225104 2.461879 1.316288 22 6 0 2.398283 -1.257590 2.404485 23 6 0 -5.667545 -0.739276 -1.133406 24 6 0 3.930254 -0.573915 0.500098 25 6 0 -2.810317 3.580032 -0.396352 26 6 0 5.129161 -0.655829 1.223960 27 6 0 3.962955 -0.088766 -0.816027 28 6 0 6.328585 -0.255193 0.657065 29 6 0 5.157641 0.313093 -1.393436 30 6 0 6.348406 0.233657 -0.657672 31 6 0 7.583536 0.646731 -1.246549 32 1 0 -1.543337 -2.020639 1.053515 33 1 0 -0.298603 1.051319 1.156145 34 1 0 -1.723736 0.385125 1.987498 35 1 0 -0.125567 -2.143517 -1.657501 36 1 0 -1.792201 -2.676835 -1.352168 37 1 0 -0.433344 -3.525588 -0.587635 38 1 0 -0.968636 1.203507 -1.299700 39 1 0 -2.689896 0.035175 -2.525502 40 1 0 -5.988764 -1.212165 0.953026 41 1 0 -5.102124 -0.241718 -3.142310 42 1 0 -3.647400 2.040619 2.217593 43 1 0 3.080202 -1.234554 3.243035 44 1 0 -2.879197 4.322346 -1.179241 45 1 0 5.130923 -1.048345 2.236130 46 1 0 3.033771 -0.031091 -1.373145 47 1 0 7.253804 -0.322582 1.220383 48 1 0 5.177854 0.690746 -2.410805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442748 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559714 4.266599 6.299651 0.000000 5 N 4.998821 3.441238 6.054887 2.947510 0.000000 6 N 2.562493 5.323686 8.682361 3.059185 4.795206 7 N 5.880291 4.572847 6.349312 2.794068 1.350446 8 N 7.090417 4.600799 5.845519 4.737631 2.188836 9 N 9.348666 12.786535 15.666476 9.401979 11.023918 10 C 3.819916 2.890711 5.668661 1.407197 2.451570 11 C 2.841853 3.121701 6.367328 2.394272 3.813458 12 C 3.595661 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149415 6.400368 2.815655 4.995524 15 C 1.750865 4.153215 7.826036 2.989775 4.285002 16 C 5.223334 1.355221 3.593832 3.736430 3.318720 17 C 6.226161 3.619283 3.615152 2.750107 3.605144 18 C 2.538276 6.238441 9.935471 4.302286 5.609713 19 C 6.538955 2.339440 2.347033 4.867559 4.347733 20 C 7.382439 4.115813 2.357923 4.138550 4.572967 21 C 5.876636 3.473827 5.731817 4.168594 1.341998 22 C 1.713969 5.994545 10.128737 5.049538 5.792117 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602624 11.069883 5.075485 6.561580 25 C 7.021417 5.090708 6.192240 3.991889 2.086369 26 C 4.708572 8.707205 12.385313 6.452542 7.717451 27 C 4.964610 7.998735 10.972963 4.763795 6.602228 28 C 6.082430 9.971760 13.471554 7.362469 8.728369 29 C 6.284088 9.357191 12.179872 5.931399 7.756061 30 C 6.762602 10.267213 13.381585 7.142127 8.748577 31 C 8.187968 11.652183 14.628423 8.364029 9.983907 32 H 2.799622 2.381623 6.073994 3.308868 4.055259 33 H 3.260596 3.879935 7.413525 2.557237 2.075300 34 H 3.274413 2.286754 6.393147 3.354398 2.058640 35 H 4.394226 4.989213 6.953534 2.516416 5.171828 36 H 4.824112 3.972146 5.470342 3.102526 5.121577 37 H 3.893251 4.674583 7.092396 3.844133 5.910813 38 H 5.154299 4.562741 6.351208 0.976446 2.469632 39 H 6.420029 4.494167 4.502894 2.327446 3.853971 40 H 6.955487 2.578364 2.609983 5.840426 5.031966 41 H 8.335921 5.200134 2.599297 4.761566 5.390489 42 H 5.764206 3.041654 5.746422 4.830856 2.129372 43 H 2.451573 6.802574 11.089159 6.083431 6.594739 44 H 7.967116 6.092786 6.628303 4.585799 3.127419 45 H 4.443003 8.699243 12.642756 6.964573 7.987377 46 H 4.885013 7.359816 10.033397 3.818046 5.915207 47 H 6.789381 10.842263 14.475489 8.408976 9.652534 48 H 7.107216 9.822885 12.280796 6.081746 8.045138 6 7 8 9 10 6 N 0.000000 7 N 5.102245 0.000000 8 N 6.962405 2.256502 0.000000 9 N 7.600457 10.645731 12.752802 0.000000 10 C 3.180957 2.946543 4.380333 10.280600 0.000000 11 C 2.481331 4.441188 5.821677 10.017986 1.556831 12 C 3.540590 2.417661 3.596303 10.323283 1.549594 13 C 4.625190 3.312596 4.120134 11.713265 1.531712 14 C 3.005895 5.362753 6.863183 10.067505 2.545411 15 C 1.296058 4.891708 6.454524 8.858749 2.527378 16 C 5.493764 4.140313 4.272344 12.835256 2.571047 17 C 5.436958 3.610969 4.434619 12.073205 2.543502 18 C 1.375158 5.966424 7.766616 6.859906 4.372918 19 C 6.825799 5.033739 4.722793 14.126718 3.861158 20 C 6.779371 4.596358 4.870408 13.425551 3.838605 21 C 6.037741 2.199207 1.322319 12.288496 3.504497 22 C 2.313810 6.415875 7.923592 7.771491 4.749073 23 C 7.357189 5.201336 4.986107 14.372410 4.327629 24 C 2.446966 6.678416 8.638370 5.392421 5.468736 25 C 6.415064 1.323830 1.353053 11.766588 4.038157 26 C 3.732535 7.885331 9.764832 4.832320 6.769544 27 C 2.823293 6.441354 8.571878 4.834791 5.502007 28 C 4.867139 8.735511 10.697461 3.509378 7.859317 29 C 4.207349 7.452572 9.616717 3.511855 6.793305 30 C 5.060503 8.545293 10.632864 2.592413 7.873155 31 C 6.455622 9.673767 11.778257 1.163095 9.187885 32 H 3.327578 4.928611 5.928364 10.927303 2.141985 33 H 2.959975 2.712985 4.211601 9.343091 2.162661 34 H 3.980181 3.297977 3.919006 10.976820 2.202735 35 H 2.758117 5.284295 7.046033 9.258781 2.814123 36 H 4.037986 5.455404 6.747180 11.013832 2.760630 37 H 3.259196 6.373848 7.828247 10.150132 3.496690 38 H 3.739736 1.953635 4.042728 9.569632 1.929140 39 H 5.192914 3.525426 4.780528 11.346987 2.703412 40 H 7.570205 5.852690 5.241095 14.983370 4.725388 41 H 7.517177 5.193805 5.485491 13.818744 4.710446 42 H 6.369780 3.226828 2.152147 12.899194 3.902480 43 H 3.357138 7.250618 8.661657 7.742308 5.762667 44 H 7.132251 2.102471 2.148145 11.956888 4.873165 45 H 4.091631 8.320670 10.051188 5.636786 7.076565 46 H 2.444193 5.663656 7.849886 5.658017 4.701790 47 H 5.835127 9.702587 11.605925 3.487270 8.848390 48 H 4.841715 7.569006 9.784009 3.491765 7.113588 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853256 4.482002 17 C 3.549967 3.642855 1.395766 3.601160 4.884311 18 C 3.663611 4.371763 5.852717 4.278176 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822767 20 C 4.729933 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396945 5.990152 5.387963 22 C 3.912726 4.484228 6.145717 4.781235 2.437343 23 C 5.070392 5.069189 2.796047 5.194129 6.515619 24 C 4.920591 5.483938 6.970592 5.317217 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132842 26 C 6.151604 6.644070 8.278199 6.580360 4.721849 27 C 5.190707 5.701166 6.951221 5.363704 4.109379 28 C 7.339796 7.762488 9.368953 7.652172 5.968765 29 C 6.551821 6.969497 8.214747 6.629806 5.495020 30 C 7.515408 7.907685 9.344763 7.677373 6.295498 31 C 8.888671 9.227593 10.637523 8.981038 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219557 3.051480 35 H 2.160799 4.173320 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413268 2.709760 3.774832 3.728333 39 H 3.727191 3.887349 2.128965 3.585341 4.897900 40 H 5.167374 5.049529 3.426718 5.667201 6.473932 41 H 5.610795 5.714738 3.426387 5.366728 6.999421 42 H 4.960714 2.863730 3.701966 6.235202 5.548600 43 H 4.950110 5.345785 7.143918 5.831277 3.498589 44 H 6.420019 4.446006 4.796292 7.181278 6.979342 45 H 6.339341 6.843886 8.563868 6.879235 4.850105 46 H 4.531402 5.076835 6.085991 4.612379 3.697328 47 H 8.283448 8.680530 10.363698 8.624446 6.868947 48 H 7.015913 7.390544 8.451724 6.966299 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785569 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417147 4.103819 6.807885 4.130216 4.723708 22 C 6.633713 7.237394 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865156 7.703645 1.467805 9.218402 9.079861 25 C 4.582538 4.099701 7.261284 5.181074 4.747029 26 C 9.092602 9.071438 2.508776 10.460328 10.444089 27 C 8.030592 7.448693 2.476563 9.331251 8.825807 28 C 10.275560 10.049376 3.777757 11.633846 11.432989 29 C 9.344929 8.606025 3.756578 10.625777 9.969509 30 C 10.392744 9.845530 4.267536 11.713215 11.222278 31 C 11.731306 11.053829 5.696824 13.035218 12.418189 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576210 5.447886 5.721539 34 H 2.914150 4.171973 4.665152 4.198054 5.169111 35 H 4.575888 3.812389 4.067587 5.600033 4.977797 36 H 3.399734 2.967745 5.339086 4.184390 3.826427 37 H 4.577054 4.602294 4.331061 5.543171 5.560887 38 H 3.984039 2.882578 4.847210 5.034262 4.194020 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084566 42 H 3.320367 4.597811 7.070779 3.958588 5.097463 43 H 7.550587 8.273168 2.218367 8.902946 9.538850 44 H 5.463947 4.625816 7.983088 5.940666 5.159618 45 H 9.235517 9.481420 2.741141 10.607368 10.829532 46 H 7.247090 6.471932 2.660819 8.502544 7.838279 47 H 11.219614 11.088377 4.657048 12.587205 12.470976 48 H 9.670091 8.673520 4.626602 10.893241 10.000723 21 22 23 24 25 21 C 0.000000 22 C 6.829429 0.000000 23 C 4.713164 8.822863 0.000000 24 C 7.815456 2.537919 9.737219 0.000000 25 C 2.086972 7.640470 5.231006 7.968324 0.000000 26 C 8.917532 3.035366 11.051380 1.402877 9.143481 27 C 7.919643 3.766436 9.657661 1.403077 7.714493 28 C 9.954397 4.416508 12.138668 2.424502 9.966853 29 C 9.068092 4.950283 10.879326 2.424610 8.669222 30 C 10.025647 5.215755 12.064660 2.800012 9.754421 31 C 11.255647 6.621429 13.323849 4.229328 10.833248 32 H 4.794826 4.236005 4.840827 5.688540 5.922404 33 H 3.252650 3.763324 6.105228 4.577665 3.887588 34 H 2.649063 4.456841 5.153440 5.924502 4.131686 35 H 6.297636 4.863581 5.741087 4.854748 6.446502 36 H 5.964919 5.804038 4.338235 6.371786 6.410814 37 H 6.875217 4.702628 5.954684 5.379268 7.495093 38 H 3.676757 5.578004 5.087417 5.513404 3.139379 39 H 4.575445 7.201776 3.376996 7.304220 4.136882 40 H 4.611765 8.511837 2.163332 9.949846 5.906649 41 H 5.541817 9.383765 2.145451 9.744811 5.234352 42 H 1.080808 6.889368 4.799792 8.197952 3.146937 43 H 7.558628 1.081069 9.793958 2.946648 8.433481 44 H 3.131877 8.475291 5.779014 8.553489 1.081059 45 H 9.109938 2.745806 11.316193 2.163446 9.561126 46 H 7.254065 4.022267 8.733379 2.146481 6.938854 47 H 10.842967 5.084528 13.140595 3.409980 10.914704 48 H 9.361508 5.891438 11.013600 3.410166 8.730227 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812782 6.127526 8.077198 7.505797 8.383891 33 H 5.690305 4.832197 6.773158 6.067613 6.938389 34 H 6.973434 6.357891 8.186570 7.667415 8.495844 35 H 6.174804 4.652536 7.111896 5.832405 6.968712 36 H 7.656772 6.333038 8.709106 7.565823 8.673107 37 H 6.516046 5.584921 7.613701 6.829633 7.754287 38 H 6.856320 5.120985 7.694554 6.191355 7.408908 39 H 8.699058 6.870086 9.567969 7.933640 9.231419 40 H 11.135133 10.169970 12.358013 11.492373 12.525595 41 H 11.131711 9.360055 12.045602 10.422531 11.726639 42 H 9.235051 8.464906 10.355012 9.672260 10.556913 43 H 2.934249 4.309068 4.265955 5.311103 5.296444 44 H 9.730950 8.148918 10.445531 8.983915 10.106338 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250136 3.316146 0.000000 34 H 9.856613 2.587000 1.779317 0.000000 35 H 8.208814 3.061826 4.260695 4.715315 0.000000 36 H 9.947949 2.505961 4.735146 4.531408 1.776323 37 H 9.061609 2.488037 4.899694 4.856964 1.774671 38 H 8.570441 4.032744 2.550153 3.470677 3.470066 39 H 10.370782 4.283729 4.506146 4.628509 3.475040 40 H 13.874471 4.519463 6.127198 4.670324 6.485318 41 H 12.857263 5.782255 6.574380 6.174250 5.530607 42 H 11.835418 4.719743 3.649634 2.548350 6.702735 43 H 6.631410 5.175814 4.582210 5.222793 5.926080 44 H 11.089790 6.855887 4.776307 5.183149 7.044047 45 H 4.584500 6.847605 5.920702 7.007354 6.632531 46 H 4.601720 5.549496 4.321300 5.839609 3.811118 47 H 2.670963 8.961080 7.676626 9.038006 8.127309 48 H 2.672964 8.032903 6.545588 8.189653 6.060263 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967124 4.812267 0.000000 39 H 3.088295 4.639653 2.414607 0.000000 40 H 5.007027 6.211945 6.009321 4.953640 0.000000 41 H 4.482187 6.253613 4.750749 2.505188 4.301125 42 H 6.199946 7.012997 4.499766 5.237898 4.202585 43 H 6.851013 5.680482 6.555431 8.257255 9.353652 44 H 7.085196 8.241496 3.659496 4.497565 6.696775 45 H 7.966023 6.713528 7.401186 9.220215 11.194670 46 H 5.503673 4.984919 4.189139 5.838894 9.392133 47 H 9.694882 8.521762 8.734317 10.631878 13.275107 48 H 7.813001 7.251686 6.267121 7.895848 11.816505 41 42 43 44 45 41 H 0.000000 42 H 6.004486 0.000000 43 H 10.426352 7.552412 0.000000 44 H 5.442952 4.163520 9.270928 0.000000 45 H 11.588508 9.305966 2.292158 10.230890 0.000000 46 H 8.328691 7.862788 4.770701 7.345284 4.296478 47 H 13.103763 11.198902 4.726708 11.402248 2.462742 48 H 10.348069 10.056308 6.330310 8.923079 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864514 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991236186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4447752464 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 4.31D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 1350 251. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000150 -0.000000497 -0.000000493 2 9 0.000000192 -0.000000213 0.000000271 3 9 -0.000000295 0.000000889 0.000000763 4 8 -0.000000148 0.000000396 0.000000132 5 7 0.000000452 -0.000000141 0.000000825 6 7 0.000000029 -0.000000119 -0.000000385 7 7 -0.000000023 0.000000062 0.000000973 8 7 0.000000191 0.000000094 0.000001176 9 7 -0.000000150 -0.000000224 -0.000001001 10 6 -0.000000038 0.000000192 0.000000270 11 6 0.000000039 -0.000000124 -0.000000284 12 6 0.000000223 -0.000000178 0.000000390 13 6 -0.000000069 0.000000321 0.000000388 14 6 -0.000000370 0.000000290 -0.000000508 15 6 -0.000000046 -0.000000480 -0.000000456 16 6 0.000000037 0.000000158 0.000000446 17 6 -0.000000306 0.000000722 0.000000343 18 6 0.000000217 -0.000000374 -0.000000549 19 6 -0.000000120 0.000000340 0.000000443 20 6 -0.000000380 0.000000903 0.000000585 21 6 0.000000535 -0.000000076 0.000001122 22 6 0.000000302 -0.000001009 -0.000000835 23 6 -0.000000094 0.000000724 0.000000706 24 6 -0.000000076 -0.000000402 -0.000000802 25 6 0.000000379 0.000000490 0.000001570 26 6 0.000000076 -0.000000746 -0.000000922 27 6 -0.000000040 -0.000000071 -0.000000515 28 6 0.000000119 -0.000000673 -0.000000988 29 6 -0.000000272 -0.000000063 -0.000000603 30 6 -0.000000136 -0.000000338 -0.000000889 31 6 -0.000000102 -0.000000208 -0.000000852 32 1 -0.000000008 -0.000000173 -0.000000280 33 1 0.000000219 -0.000000282 0.000000323 34 1 0.000000323 -0.000000420 0.000000371 35 1 -0.000000365 0.000000448 -0.000000559 36 1 -0.000000390 0.000000469 -0.000000442 37 1 -0.000000334 0.000000174 -0.000000869 38 1 -0.000000053 0.000000405 0.000000487 39 1 -0.000000341 0.000000855 0.000000407 40 1 0.000000085 0.000000190 0.000000579 41 1 -0.000000447 0.000001201 0.000000695 42 1 0.000000437 -0.000000344 0.000001154 43 1 0.000000418 -0.000001109 -0.000000771 44 1 0.000000137 0.000000504 0.000001591 45 1 0.000000267 -0.000001040 -0.000000958 46 1 -0.000000140 0.000000141 -0.000000427 47 1 0.000000194 -0.000000903 -0.000001086 48 1 -0.000000283 0.000000242 -0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001591 RMS 0.000000545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000048 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= -2.68D-11 DEPred=-2.12D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-5.14378214D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960877D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86159 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00001 -0.00001 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00481 0.00000 0.00000 0.00001 0.00001 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75877 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93618 -0.00000 0.00000 -0.00001 -0.00001 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00001 -0.00001 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00001 -0.00001 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 -0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00001 0.00001 -0.00411 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00001 0.00001 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08919 0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 -0.00000 -0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23760 D65 -2.23445 -0.00000 0.00000 -0.00000 -0.00000 -2.23445 D66 0.92455 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14731 0.00000 0.00000 0.00000 0.00000 -0.14731 D68 3.01169 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00001 -0.00001 0.00368 D86 -3.12476 -0.00000 0.00000 0.00001 0.00001 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00001 -0.00001 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95825 0.00000 0.00000 0.00006 0.00006 -2.95819 D90 0.18620 0.00000 0.00000 0.00006 0.00006 0.18626 D91 0.20051 0.00000 0.00000 0.00006 0.00006 0.20057 D92 -2.93823 0.00000 0.00000 0.00006 0.00006 -2.93817 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00001 -0.00001 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.945779D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666341 2.622487 2 9 0 -3.555396 -0.966400 1.769300 3 9 0 -6.962340 -0.892111 -1.447323 4 8 0 -0.771059 0.250096 -1.225941 5 7 0 -2.107283 1.983597 0.748214 6 7 0 1.548475 -1.080828 0.259658 7 7 0 -1.831394 2.689218 -0.369681 8 7 0 -3.692630 3.487779 0.625259 9 7 0 8.589014 0.983243 -1.724626 10 6 0 -1.492579 -0.226757 -0.115884 11 6 0 -0.878227 -1.597559 0.293016 12 6 0 -1.353529 0.788754 1.046288 13 6 0 -2.971504 -0.419546 -0.464815 14 6 0 -0.803509 -2.546909 -0.904040 15 6 0 0.481440 -1.427270 0.908642 16 6 0 -3.932298 -0.775418 0.481630 17 6 0 -3.422680 -0.232987 -1.772409 18 6 0 2.645159 -0.978012 1.082928 19 6 0 -5.275447 -0.939928 0.183833 20 6 0 -4.760324 -0.388438 -2.123517 21 6 0 -3.225101 2.461886 1.316264 22 6 0 2.398285 -1.257586 2.404488 23 6 0 -5.667546 -0.739283 -1.133398 24 6 0 3.930253 -0.573914 0.500100 25 6 0 -2.810306 3.580030 -0.396380 26 6 0 5.129169 -0.655892 1.223939 27 6 0 3.962942 -0.088699 -0.816001 28 6 0 6.328592 -0.255251 0.657046 29 6 0 5.157627 0.313165 -1.393408 30 6 0 6.348403 0.233667 -0.657667 31 6 0 7.583531 0.646746 -1.246541 32 1 0 -1.543338 -2.020636 1.053527 33 1 0 -0.298600 1.051322 1.156136 34 1 0 -1.723735 0.385136 1.987493 35 1 0 -0.125571 -2.143531 -1.657490 36 1 0 -1.792204 -2.676848 -1.352152 37 1 0 -0.433345 -3.525595 -0.587616 38 1 0 -0.968631 1.203496 -1.299709 39 1 0 -2.689899 0.035158 -2.525503 40 1 0 -5.988763 -1.212159 0.953038 41 1 0 -5.102128 -0.241736 -3.142306 42 1 0 -3.647402 2.040631 2.217570 43 1 0 3.080206 -1.234544 3.243036 44 1 0 -2.879183 4.322339 -1.179274 45 1 0 5.130938 -1.048466 2.236087 46 1 0 3.033752 -0.030978 -1.373102 47 1 0 7.253820 -0.322691 1.220345 48 1 0 5.177833 0.690869 -2.410758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442745 0.000000 3 F 8.752930 4.686091 0.000000 4 O 4.559714 4.266599 6.299652 0.000000 5 N 4.998820 3.441240 6.054887 2.947509 0.000000 6 N 2.562494 5.323684 8.682360 3.059183 4.795201 7 N 5.880288 4.572851 6.349318 2.794067 1.350446 8 N 7.090417 4.600802 5.845514 4.737627 2.188837 9 N 9.348663 12.786529 15.666475 9.401976 11.023902 10 C 3.819915 2.890711 5.668661 1.407198 2.451569 11 C 2.841853 3.121700 6.367328 2.394273 3.813458 12 C 3.595660 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149414 6.400369 2.815655 4.995524 15 C 1.750866 4.153213 7.826035 2.989775 4.285001 16 C 5.223333 1.355221 3.593833 3.736430 3.318722 17 C 6.226161 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238439 9.935471 4.302286 5.609711 19 C 6.538954 2.339440 2.347033 4.867560 4.347734 20 C 7.382439 4.115813 2.357923 4.138551 4.572966 21 C 5.876637 3.473829 5.731811 4.168590 1.341998 22 C 1.713969 5.994545 10.128738 5.049541 5.792120 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602621 11.069882 5.075484 6.561574 25 C 7.021415 5.090713 6.192246 3.991887 2.086369 26 C 4.708572 8.707210 12.385315 6.452551 7.717477 27 C 4.964607 7.998722 10.972959 4.763780 6.602182 28 C 6.082429 9.971764 13.471557 7.362476 8.728387 29 C 6.284085 9.357178 12.179869 5.931386 7.756017 30 C 6.762599 10.267208 13.381585 7.142124 8.748564 31 C 8.187965 11.652178 14.628423 8.364026 9.983892 32 H 2.799622 2.381621 6.073994 3.308868 4.055259 33 H 3.260594 3.879935 7.413525 2.557238 2.075300 34 H 3.274413 2.286753 6.393145 3.354398 2.058640 35 H 4.394227 4.989212 6.953534 2.516414 5.171826 36 H 4.824112 3.972145 5.470343 3.102526 5.121578 37 H 3.893253 4.674583 7.092398 3.844132 5.910812 38 H 5.154297 4.562742 6.351212 0.976446 2.469630 39 H 6.420030 4.494167 4.502894 2.327446 3.853969 40 H 6.955484 2.578363 2.609984 5.840426 5.031968 41 H 8.335921 5.200134 2.599296 4.761567 5.390487 42 H 5.764209 3.041653 5.746410 4.830852 2.129372 43 H 2.451574 6.802574 11.089160 6.083433 6.594741 44 H 7.967114 6.092792 6.628311 4.585796 3.127420 45 H 4.443004 8.699254 12.642758 6.964586 7.987428 46 H 4.885009 7.359795 10.033390 3.818015 5.915127 47 H 6.789381 10.842272 14.475493 8.408988 9.652570 48 H 7.107212 9.822867 12.280791 6.081726 8.045071 6 7 8 9 10 6 N 0.000000 7 N 5.102238 0.000000 8 N 6.962400 2.256502 0.000000 9 N 7.600458 10.645709 12.752781 0.000000 10 C 3.180955 2.946543 4.380330 10.280596 0.000000 11 C 2.481331 4.441188 5.821675 10.017987 1.556832 12 C 3.540586 2.417661 3.596303 10.323272 1.549593 13 C 4.625188 3.312599 4.120130 11.713263 1.531712 14 C 3.005896 5.362753 6.863180 10.067513 2.545410 15 C 1.296058 4.891706 6.454523 8.858749 2.527377 16 C 5.493762 4.140318 4.272343 12.835252 2.571047 17 C 5.436957 3.610972 4.434611 12.073205 2.543502 18 C 1.375158 5.966420 7.766615 6.859905 4.372917 19 C 6.825798 5.033744 4.722791 14.126715 3.861158 20 C 6.779370 4.596361 4.870400 13.425551 3.838605 21 C 6.037737 2.199206 1.322319 12.288479 3.504495 22 C 2.313810 6.415876 7.923597 7.771488 4.749074 23 C 7.357188 5.201341 4.986102 14.372409 4.327629 24 C 2.446966 6.678407 8.638365 5.392420 5.468734 25 C 6.415057 1.323830 1.353053 11.766564 4.038156 26 C 3.732530 7.885355 9.764864 4.832321 6.769551 27 C 2.823299 6.441301 8.571826 4.834790 5.501993 28 C 4.867136 8.735528 10.697485 3.509378 7.859322 29 C 4.207354 7.452521 9.616665 3.511854 6.793292 30 C 5.060503 8.545276 10.632849 2.592413 7.873151 31 C 6.455622 9.673748 11.778239 1.163095 9.187881 32 H 3.327578 4.928612 5.928364 10.927304 2.141985 33 H 2.959970 2.712983 4.211601 9.343078 2.162661 34 H 3.980179 3.297977 3.919007 10.976810 2.202735 35 H 2.758119 5.284293 7.046027 9.258790 2.814122 36 H 4.037988 5.455405 6.747176 11.013840 2.760630 37 H 3.259197 6.373848 7.828244 10.150141 3.496690 38 H 3.739731 1.953633 4.042724 9.569621 1.929141 39 H 5.192914 3.525427 4.780519 11.346988 2.703412 40 H 7.570203 5.852695 5.241095 14.983366 4.725387 41 H 7.517177 5.193808 5.485482 13.818746 4.710446 42 H 6.369778 3.226828 2.152147 12.899180 3.902476 43 H 3.357138 7.250617 8.661663 7.742300 5.762668 44 H 7.132243 2.102471 2.148144 11.956860 4.873165 45 H 4.091621 8.320720 10.051250 5.636787 7.076577 46 H 2.444205 5.663565 7.849796 5.658016 4.701765 47 H 5.835122 9.702623 11.605971 3.487271 8.848401 48 H 4.841722 7.568927 9.783926 3.491764 7.113570 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482001 17 C 3.549968 3.642854 1.395767 3.601161 4.884311 18 C 3.663611 4.371762 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874843 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799369 2.524884 3.396940 5.990149 5.387962 22 C 3.912727 4.484231 6.145718 4.781234 2.437344 23 C 5.070392 5.069188 2.796047 5.194130 6.515619 24 C 4.920590 5.483934 6.970591 5.317219 3.576232 25 C 5.569167 3.463338 4.003408 6.467174 6.132840 26 C 6.151598 6.644090 8.278204 6.580342 4.721845 27 C 5.190712 5.701132 6.951212 5.363730 4.109383 28 C 7.339792 7.762502 9.368957 7.652160 5.968762 29 C 6.551826 6.969466 8.214739 6.629830 5.495023 30 C 7.515409 7.907676 9.344761 7.677379 6.295498 31 C 8.888672 9.227583 10.637521 8.981046 7.706235 32 H 1.095328 2.815804 2.628404 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176903 2.610198 34 H 2.741754 1.088957 2.866750 4.219558 3.051480 35 H 2.160799 4.173319 3.534677 1.090872 2.732495 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704252 4.013088 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897901 40 H 5.167373 5.049529 3.426718 5.667200 6.473930 41 H 5.610796 5.714737 3.426387 5.366730 6.999421 42 H 4.960712 2.863731 3.701959 6.235199 5.548600 43 H 4.950111 5.345788 7.143920 5.831276 3.498589 44 H 6.420019 4.446006 4.796295 7.181278 6.979339 45 H 6.339329 6.843925 8.563877 6.879200 4.850097 46 H 4.531413 5.076775 6.085973 4.612429 3.697335 47 H 8.283442 8.680556 10.363706 8.624424 6.868943 48 H 7.015922 7.390496 8.451711 6.966337 6.128706 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607990 6.747345 0.000000 19 C 1.385567 2.785570 7.971563 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417145 4.103812 6.807885 4.130213 4.723701 22 C 6.633713 7.237396 1.373183 7.994897 8.514924 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865154 7.703645 1.467805 9.218400 9.079861 25 C 4.582543 4.099702 7.261280 5.181080 4.747032 26 C 9.092607 9.071442 2.508775 10.460332 10.444092 27 C 8.030582 7.448687 2.476562 9.331243 8.825804 28 C 10.275564 10.049380 3.777756 11.633849 11.432993 29 C 9.344920 8.606021 3.756577 10.625770 9.969506 30 C 10.392741 9.845531 4.267535 11.713212 11.222279 31 C 11.731302 11.053830 5.696823 13.035215 12.418190 32 H 2.754044 3.835821 4.316415 3.981574 4.806940 33 H 4.122584 4.470536 3.576209 5.447885 5.721539 34 H 2.914148 4.171972 4.665152 4.198052 5.169109 35 H 4.575887 3.812389 4.067587 5.600032 4.977797 36 H 3.399734 2.967747 5.339086 4.184391 3.826429 37 H 4.577054 4.602295 4.331060 5.543172 5.560889 38 H 3.984042 2.882582 4.847206 5.034265 4.194025 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320360 4.597800 7.070781 3.958579 5.097451 43 H 7.550588 8.273169 2.218365 8.902947 9.538852 44 H 5.463953 4.625818 7.983083 5.940674 5.159623 45 H 9.235525 9.481425 2.741139 10.607374 10.829536 46 H 7.247073 6.471921 2.660820 8.502531 7.838272 47 H 11.219621 11.088384 4.657047 12.587211 12.470981 48 H 9.670077 8.673512 4.626602 10.893231 10.000718 21 22 23 24 25 21 C 0.000000 22 C 6.829435 0.000000 23 C 4.713158 8.822863 0.000000 24 C 7.815452 2.537918 9.737218 0.000000 25 C 2.086972 7.640472 5.231011 7.968316 0.000000 26 C 8.917561 3.035368 11.051383 1.402877 9.143508 27 C 7.919597 3.766431 9.657656 1.403077 7.714437 28 C 9.954419 4.416508 12.138670 2.424502 9.966873 29 C 9.068046 4.950277 10.879322 2.424609 8.669166 30 C 10.025635 5.215751 12.064659 2.800011 9.754402 31 C 11.255632 6.621426 13.323849 4.229327 10.833226 32 H 4.794826 4.236005 4.840826 5.688540 5.922406 33 H 3.252651 3.763327 6.105228 4.577660 3.887587 34 H 2.649064 4.456846 5.153438 5.924499 4.131687 35 H 6.297632 4.863581 5.741087 4.854750 6.446499 36 H 5.964916 5.804037 4.338236 6.371788 6.410815 37 H 6.875216 4.702625 5.954685 5.379269 7.495093 38 H 3.676753 5.578004 5.087421 5.513398 3.139376 39 H 4.575437 7.201778 3.376996 7.304221 4.136880 40 H 4.611764 8.511836 2.163332 9.949843 5.906657 41 H 5.541809 9.383766 2.145451 9.744812 5.234353 42 H 1.080808 6.889377 4.799780 8.197951 3.146937 43 H 7.558634 1.081069 9.793959 2.946644 8.433482 44 H 3.131877 8.475292 5.779022 8.553479 1.081059 45 H 9.109997 2.745812 11.316196 2.163445 9.561183 46 H 7.253985 4.022260 8.733370 2.146481 6.938759 47 H 10.843010 5.084530 13.140600 3.409980 10.914745 48 H 9.361437 5.891431 11.013593 3.410165 8.730139 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428707 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812776 6.127531 8.077194 7.505802 8.383892 33 H 5.690330 4.832155 6.773176 6.067575 6.938378 34 H 6.973453 6.357861 8.186584 7.667387 8.495836 35 H 6.174787 4.652566 7.111884 5.832433 6.968719 36 H 7.656756 6.333062 8.709095 7.565847 8.673113 37 H 6.516018 5.584958 7.613680 6.829667 7.754293 38 H 6.856332 5.120953 7.694563 6.191326 7.408899 39 H 8.699062 6.870082 9.567974 7.933637 9.231420 40 H 11.135135 10.169961 12.358015 11.492365 12.525592 41 H 11.131714 9.360054 12.045606 10.422531 11.726641 42 H 9.235082 8.464865 10.355036 9.672220 10.556904 43 H 2.934253 4.309057 4.265955 5.311092 5.296436 44 H 9.730977 8.148859 10.445550 8.983855 10.106317 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782893 0.000000 33 H 8.250124 3.316146 0.000000 34 H 9.856603 2.587001 1.779317 0.000000 35 H 8.208823 3.061827 4.260694 4.715315 0.000000 36 H 9.947957 2.505960 4.735146 4.531408 1.776324 37 H 9.061618 2.488039 4.899693 4.856965 1.774671 38 H 8.570431 4.032745 2.550151 3.470676 3.470064 39 H 10.370783 4.283730 4.506147 4.628508 3.475041 40 H 13.874468 4.519462 6.127197 4.670322 6.485317 41 H 12.857266 5.782256 6.574380 6.174248 5.530608 42 H 11.835407 4.719743 3.649637 2.548351 6.702731 43 H 6.631402 5.175815 4.582213 5.222797 5.926080 44 H 11.089765 6.855888 4.776305 5.183149 7.044043 45 H 4.584502 6.847593 5.920751 7.007393 6.632495 46 H 4.601720 5.549506 4.321225 5.839558 3.811177 47 H 2.670963 8.961073 7.676658 9.038032 8.127287 48 H 2.672963 8.032912 6.545531 8.189611 6.060307 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088298 4.639655 2.414611 0.000000 40 H 5.007027 6.211946 6.009324 4.953640 0.000000 41 H 4.482189 6.253615 4.750753 2.505188 4.301126 42 H 6.199942 7.012995 4.499762 5.237888 4.202577 43 H 6.851013 5.680480 6.555430 8.257257 9.353652 44 H 7.085198 8.241495 3.659494 4.497564 6.696784 45 H 7.965989 6.713473 7.401211 9.220220 11.194676 46 H 5.503718 4.984987 4.189079 5.838885 9.392119 47 H 9.694861 8.521727 8.734336 10.631884 13.275112 48 H 7.813039 7.251741 6.267076 7.895842 11.816493 41 42 43 44 45 41 H 0.000000 42 H 6.004473 0.000000 43 H 10.426354 7.552422 0.000000 44 H 5.442956 4.163520 9.270927 0.000000 45 H 11.588510 9.306026 2.292177 10.230947 0.000000 46 H 8.328688 7.862716 4.770688 7.345184 4.296477 47 H 13.103767 11.198946 4.726712 11.402290 2.462744 48 H 10.348068 10.056244 6.330296 8.922983 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4995907456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4452423299 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3654 1991. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2837 1659. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000414 -0.000001172 -0.000000567 2 9 0.000000192 -0.000000210 0.000000301 3 9 -0.000000247 0.000000899 0.000000796 4 8 -0.000000171 0.000000337 0.000000239 5 7 0.000000037 0.000000039 0.000000886 6 7 -0.000000100 -0.000000376 -0.000000601 7 7 0.000000440 0.000000459 0.000001039 8 7 0.000000616 0.000000166 0.000001845 9 7 -0.000000191 -0.000000202 -0.000000920 10 6 -0.000000029 0.000000078 0.000000082 11 6 -0.000000159 0.000000044 -0.000000287 12 6 0.000000211 -0.000000189 0.000000424 13 6 -0.000000089 0.000000353 0.000000257 14 6 -0.000000260 0.000000301 -0.000000553 15 6 0.000000111 0.000000059 -0.000000417 16 6 0.000000025 0.000000162 0.000000291 17 6 -0.000000215 0.000000703 0.000000547 18 6 -0.000000025 -0.000000672 -0.000000716 19 6 0.000000019 0.000000334 0.000000595 20 6 -0.000000265 0.000000912 0.000000612 21 6 0.000000210 -0.000000180 0.000001089 22 6 0.000000187 -0.000000535 -0.000000448 23 6 -0.000000291 0.000000710 0.000000578 24 6 0.000000177 -0.000000492 -0.000000602 25 6 -0.000000019 0.000000010 0.000001065 26 6 0.000000202 -0.000000690 -0.000000864 27 6 -0.000000192 -0.000000132 -0.000000647 28 6 0.000000043 -0.000000662 -0.000000939 29 6 -0.000000051 -0.000000004 -0.000000689 30 6 -0.000000000 -0.000000304 -0.000000792 31 6 -0.000000122 -0.000000296 -0.000000964 32 1 0.000000029 -0.000000189 -0.000000309 33 1 0.000000289 -0.000000293 0.000000345 34 1 0.000000327 -0.000000389 0.000000365 35 1 -0.000000412 0.000000419 -0.000000505 36 1 -0.000000377 0.000000492 -0.000000416 37 1 -0.000000346 0.000000179 -0.000000840 38 1 -0.000000109 0.000000402 0.000000454 39 1 -0.000000360 0.000000856 0.000000422 40 1 0.000000034 0.000000187 0.000000546 41 1 -0.000000470 0.000001201 0.000000680 42 1 0.000000534 -0.000000293 0.000000995 43 1 0.000000350 -0.000001075 -0.000000740 44 1 0.000000200 0.000000538 0.000001542 45 1 0.000000243 -0.000000938 -0.000001044 46 1 -0.000000236 0.000000098 -0.000000437 47 1 0.000000137 -0.000000862 -0.000001135 48 1 -0.000000287 0.000000216 -0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001845 RMS 0.000000548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000059 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= 2.96D-11 DEPred=-1.95D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-9.02300497D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 -0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17762 A39 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 -0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D1 0.00526 0.00000 0.00000 0.00001 0.00001 0.00527 D2 -3.12072 0.00000 0.00000 0.00001 0.00001 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00001 -0.00001 -0.00481 D4 3.12487 -0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84284 0.00000 0.00000 -0.00001 -0.00001 -2.84285 D6 -0.75877 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00001 0.00001 1.93618 D14 -2.27057 0.00000 0.00000 0.00001 0.00001 -2.27056 D15 -0.20050 0.00000 0.00000 0.00001 0.00001 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00411 -0.00000 0.00000 -0.00001 -0.00001 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00322 0.00000 0.00000 0.00001 0.00001 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00001 -0.00001 -0.00969 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 0.00000 0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08919 D50 1.16894 -0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 -0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23760 -0.00000 0.00000 -0.00001 -0.00001 -1.23761 D65 -2.23445 0.00000 0.00000 0.00000 0.00000 -2.23445 D66 0.92455 -0.00000 0.00000 -0.00001 -0.00001 0.92454 D67 -0.14731 -0.00000 0.00000 0.00000 0.00000 -0.14731 D68 3.01169 -0.00000 0.00000 -0.00001 -0.00001 3.01168 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00001 0.00001 0.00369 D86 -3.12476 0.00000 0.00000 -0.00001 -0.00001 -3.12476 D87 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95819 -0.00000 0.00000 -0.00006 -0.00006 -2.95825 D90 0.18626 -0.00000 0.00000 -0.00006 -0.00006 0.18620 D91 0.20057 -0.00000 0.00000 -0.00006 -0.00006 0.20050 D92 -2.93817 -0.00000 0.00000 -0.00006 -0.00006 -2.93823 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00001 0.00001 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.759792D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666356 2.622478 2 9 0 -3.555399 -0.966412 1.769293 3 9 0 -6.962337 -0.892105 -1.447337 4 8 0 -0.771059 0.250111 -1.225935 5 7 0 -2.107290 1.983594 0.748233 6 7 0 1.548477 -1.080829 0.259653 7 7 0 -1.831405 2.689224 -0.369657 8 7 0 -3.692637 3.487777 0.625296 9 7 0 8.589021 0.983219 -1.724636 10 6 0 -1.492579 -0.226751 -0.115883 11 6 0 -0.878226 -1.597555 0.293007 12 6 0 -1.353533 0.788751 1.046297 13 6 0 -2.971504 -0.419541 -0.464818 14 6 0 -0.803505 -2.546897 -0.904055 15 6 0 0.481441 -1.427271 0.908635 16 6 0 -3.932299 -0.775421 0.481623 17 6 0 -3.422677 -0.232974 -1.772411 18 6 0 2.645160 -0.978012 1.082925 19 6 0 -5.275447 -0.939931 0.183823 20 6 0 -4.760320 -0.388425 -2.123523 21 6 0 -3.225106 2.461879 1.316291 22 6 0 2.398283 -1.257588 2.404485 23 6 0 -5.667544 -0.739277 -1.133408 24 6 0 3.930255 -0.573915 0.500098 25 6 0 -2.810320 3.580032 -0.396349 26 6 0 5.129161 -0.655823 1.223962 27 6 0 3.962957 -0.088773 -0.816030 28 6 0 6.328585 -0.255188 0.657067 29 6 0 5.157643 0.313085 -1.393439 30 6 0 6.348408 0.233654 -0.657674 31 6 0 7.583537 0.646727 -1.246551 32 1 0 -1.543337 -2.020639 1.053514 33 1 0 -0.298605 1.051320 1.156148 34 1 0 -1.723738 0.385125 1.987499 35 1 0 -0.125567 -2.143513 -1.657502 36 1 0 -1.792200 -2.676833 -1.352170 37 1 0 -0.433342 -3.525585 -0.587638 38 1 0 -0.968637 1.203510 -1.299698 39 1 0 -2.689895 0.035177 -2.525502 40 1 0 -5.988765 -1.212168 0.953024 41 1 0 -5.102123 -0.241716 -3.142311 42 1 0 -3.647403 2.040618 2.217596 43 1 0 3.080202 -1.234552 3.243035 44 1 0 -2.879200 4.322347 -1.179237 45 1 0 5.130923 -1.048333 2.236135 46 1 0 3.033774 -0.031103 -1.373149 47 1 0 7.253804 -0.322573 1.220386 48 1 0 5.177857 0.690731 -2.410811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442749 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559714 4.266599 6.299651 0.000000 5 N 4.998823 3.441238 6.054887 2.947510 0.000000 6 N 2.562493 5.323688 8.682361 3.059186 4.795209 7 N 5.880292 4.572847 6.349313 2.794068 1.350446 8 N 7.090419 4.600800 5.845520 4.737631 2.188836 9 N 9.348666 12.786537 15.666476 9.401981 11.023924 10 C 3.819916 2.890711 5.668661 1.407197 2.451570 11 C 2.841853 3.121701 6.367328 2.394272 3.813458 12 C 3.595663 2.907152 6.364131 2.406750 1.443829 13 C 4.992140 2.373026 4.137077 2.422745 2.827263 14 C 3.952125 4.149415 6.400367 2.815655 4.995524 15 C 1.750865 4.153216 7.826036 2.989775 4.285003 16 C 5.223336 1.355221 3.593832 3.736430 3.318721 17 C 6.226161 3.619283 3.615152 2.750107 3.605144 18 C 2.538276 6.238442 9.935472 4.302286 5.609715 19 C 6.538956 2.339440 2.347033 4.867559 4.347733 20 C 7.382439 4.115813 2.357923 4.138550 4.572967 21 C 5.876639 3.473828 5.731818 4.168594 1.341998 22 C 1.713969 5.994546 10.128737 5.049538 5.792117 23 C 7.491779 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602626 11.069883 5.075486 6.561583 25 C 7.021419 5.090707 6.192240 3.991889 2.086369 26 C 4.708572 8.707206 12.385314 6.452543 7.717452 27 C 4.964610 7.998738 10.972964 4.763798 6.602236 28 C 6.082430 9.971761 13.471555 7.362470 8.728370 29 C 6.284089 9.357194 12.179873 5.931402 7.756069 30 C 6.762602 10.267215 13.381586 7.142128 8.748582 31 C 8.187968 11.652185 14.628424 8.364030 9.983912 32 H 2.799622 2.381623 6.073995 3.308868 4.055259 33 H 3.260598 3.879935 7.413525 2.557238 2.075300 34 H 3.274416 2.286754 6.393147 3.354398 2.058640 35 H 4.394225 4.989212 6.953533 2.516415 5.171828 36 H 4.824112 3.972145 5.470341 3.102525 5.121577 37 H 3.893251 4.674583 7.092395 3.844132 5.910813 38 H 5.154300 4.562741 6.351208 0.976446 2.469632 39 H 6.420029 4.494167 4.502894 2.327446 3.853972 40 H 6.955488 2.578364 2.609984 5.840426 5.031966 41 H 8.335922 5.200134 2.599297 4.761566 5.390489 42 H 5.764209 3.041655 5.746424 4.830856 2.129372 43 H 2.451573 6.802574 11.089159 6.083430 6.594738 44 H 7.967118 6.092786 6.628302 4.585798 3.127419 45 H 4.443003 8.699243 12.642757 6.964572 7.987375 46 H 4.885013 7.359820 10.033397 3.818050 5.915218 47 H 6.789381 10.842264 14.475489 8.408976 9.652534 48 H 7.107217 9.822889 12.280797 6.081749 8.045148 6 7 8 9 10 6 N 0.000000 7 N 5.102248 0.000000 8 N 6.962408 2.256502 0.000000 9 N 7.600457 10.645736 12.752808 0.000000 10 C 3.180959 2.946543 4.380333 10.280602 0.000000 11 C 2.481331 4.441188 5.821678 10.017985 1.556832 12 C 3.540593 2.417661 3.596303 10.323287 1.549594 13 C 4.625191 3.312597 4.120135 11.713266 1.531712 14 C 3.005893 5.362753 6.863183 10.067503 2.545410 15 C 1.296058 4.891709 6.454525 8.858749 2.527378 16 C 5.493765 4.140314 4.272346 12.835258 2.571047 17 C 5.436958 3.610969 4.434620 12.073205 2.543502 18 C 1.375158 5.966427 7.766618 6.859906 4.372918 19 C 6.825800 5.033739 4.722794 14.126719 3.861158 20 C 6.779371 4.596358 4.870409 13.425551 3.838605 21 C 6.037745 2.199207 1.322319 12.288501 3.504498 22 C 2.313810 6.415875 7.923592 7.771492 4.749072 23 C 7.357190 5.201336 4.986109 14.372411 4.327629 24 C 2.446966 6.678419 8.638374 5.392421 5.468737 25 C 6.415067 1.323830 1.353053 11.766595 4.038156 26 C 3.732535 7.885331 9.764832 4.832320 6.769544 27 C 2.823292 6.441362 8.571887 4.834791 5.502010 28 C 4.867140 8.735512 10.697462 3.509378 7.859317 29 C 4.207349 7.452581 9.616726 3.511855 6.793307 30 C 5.060503 8.545298 10.632869 2.592413 7.873156 31 C 6.455621 9.673772 11.778263 1.163095 9.187887 32 H 3.327577 4.928612 5.928365 10.927303 2.141985 33 H 2.959979 2.712985 4.211600 9.343096 2.162661 34 H 3.980184 3.297977 3.919006 10.976824 2.202735 35 H 2.758116 5.284295 7.046033 9.258779 2.814123 36 H 4.037985 5.455403 6.747180 11.013830 2.760629 37 H 3.259194 6.373848 7.828247 10.150128 3.496690 38 H 3.739738 1.953635 4.042728 9.569635 1.929140 39 H 5.192914 3.525426 4.780529 11.346987 2.703412 40 H 7.570206 5.852690 5.241096 14.983371 4.725388 41 H 7.517177 5.193805 5.485493 13.818744 4.710445 42 H 6.369783 3.226828 2.152147 12.899199 3.902480 43 H 3.357138 7.250617 8.661657 7.742309 5.762666 44 H 7.132254 2.102471 2.148145 11.956894 4.873165 45 H 4.091632 8.320667 10.051184 5.636786 7.076564 46 H 2.444192 5.663669 7.849898 5.658017 4.701794 47 H 5.835127 9.702586 11.605924 3.487270 8.848390 48 H 4.841715 7.569018 9.784021 3.491765 7.113592 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880422 3.850289 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853256 4.482003 17 C 3.549967 3.642855 1.395766 3.601159 4.884311 18 C 3.663612 4.371766 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822767 20 C 4.729933 4.799968 2.439699 4.669313 6.144041 21 C 4.799371 2.524884 3.396945 5.990152 5.387964 22 C 3.912727 4.484228 6.145717 4.781235 2.437343 23 C 5.070392 5.069189 2.796047 5.194128 6.515619 24 C 4.920591 5.483941 6.970593 5.317216 3.576232 25 C 5.569166 3.463338 4.003405 6.467174 6.132843 26 C 6.151604 6.644071 8.278199 6.580361 4.721850 27 C 5.190706 5.701173 6.951223 5.363700 4.109379 28 C 7.339796 7.762489 9.368953 7.652172 5.968765 29 C 6.551821 6.969504 8.214749 6.629802 5.495020 30 C 7.515408 7.907689 9.344764 7.677371 6.295498 31 C 8.888671 9.227597 10.637524 8.981037 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176904 2.610200 34 H 2.741754 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173320 3.534676 1.090872 2.732494 36 H 2.169515 4.237374 2.696946 1.093255 3.441233 37 H 2.165815 4.704252 4.013086 1.093147 2.734700 38 H 3.223484 2.413268 2.709759 3.774832 3.728333 39 H 3.727191 3.887349 2.128965 3.585340 4.897900 40 H 5.167374 5.049529 3.426718 5.667200 6.473932 41 H 5.610794 5.714738 3.426387 5.366727 6.999421 42 H 4.960714 2.863730 3.701967 6.235203 5.548601 43 H 4.950110 5.345785 7.143918 5.831277 3.498589 44 H 6.420019 4.446006 4.796291 7.181277 6.979342 45 H 6.339342 6.843884 8.563868 6.879238 4.850106 46 H 4.531400 5.076844 6.085993 4.612372 3.697327 47 H 8.283448 8.680530 10.363698 8.624448 6.868948 48 H 7.015912 7.390552 8.451726 6.966293 6.128701 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747345 0.000000 19 C 1.385567 2.785569 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417148 4.103820 6.807887 4.130217 4.723709 22 C 6.633713 7.237394 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218403 9.079862 25 C 4.582537 4.099700 7.261287 5.181073 4.747028 26 C 9.092603 9.071438 2.508777 10.460329 10.444089 27 C 8.030594 7.448694 2.476563 9.331253 8.825808 28 C 10.275561 10.049376 3.777757 11.633847 11.432989 29 C 9.344931 8.606026 3.756578 10.625779 9.969510 30 C 10.392745 9.845531 4.267536 11.713216 11.222278 31 C 11.731307 11.053830 5.696824 13.035219 12.418189 32 H 2.754046 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576213 5.447886 5.721539 34 H 2.914150 4.171973 4.665155 4.198054 5.169111 35 H 4.575887 3.812388 4.067586 5.600032 4.977796 36 H 3.399733 2.967744 5.339086 4.184389 3.826425 37 H 4.577053 4.602293 4.331060 5.543170 5.560886 38 H 3.984039 2.882578 4.847211 5.034262 4.194020 39 H 3.353123 1.084445 6.519977 3.869930 2.151205 40 H 2.154534 3.869318 8.638076 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320368 4.597812 7.070781 3.958590 5.097464 43 H 7.550587 8.273167 2.218367 8.902947 9.538850 44 H 5.463947 4.625815 7.983091 5.940665 5.159617 45 H 9.235517 9.481419 2.741141 10.607369 10.829532 46 H 7.247093 6.471933 2.660819 8.502546 7.838280 47 H 11.219614 11.088377 4.657048 12.587205 12.470976 48 H 9.670094 8.673521 4.626602 10.893243 10.000724 21 22 23 24 25 21 C 0.000000 22 C 6.829429 0.000000 23 C 4.713165 8.822863 0.000000 24 C 7.815460 2.537919 9.737219 0.000000 25 C 2.086972 7.640470 5.231006 7.968328 0.000000 26 C 8.917532 3.035366 11.051380 1.402877 9.143481 27 C 7.919651 3.766437 9.657662 1.403077 7.714502 28 C 9.954398 4.416508 12.138668 2.424502 9.966855 29 C 9.068100 4.950283 10.879327 2.424610 8.669231 30 C 10.025652 5.215755 12.064660 2.800012 9.754426 31 C 11.255652 6.621430 13.323850 4.229328 10.833254 32 H 4.794827 4.236005 4.840827 5.688540 5.922405 33 H 3.252650 3.763324 6.105228 4.577668 3.887589 34 H 2.649063 4.456842 5.153440 5.924505 4.131686 35 H 6.297636 4.863581 5.741086 4.854747 6.446501 36 H 5.964919 5.804038 4.338234 6.371785 6.410813 37 H 6.875217 4.702628 5.954683 5.379266 7.495092 38 H 3.676757 5.578004 5.087416 5.513406 3.139378 39 H 4.575445 7.201775 3.376996 7.304220 4.136881 40 H 4.611766 8.511837 2.163332 9.949847 5.906649 41 H 5.541818 9.383764 2.145451 9.744811 5.234351 42 H 1.080808 6.889369 4.799793 8.197956 3.146937 43 H 7.558628 1.081069 9.793958 2.946648 8.433480 44 H 3.131877 8.475291 5.779014 8.553492 1.081059 45 H 9.109935 2.745805 11.316193 2.163446 9.561123 46 H 7.254077 4.022267 8.733380 2.146481 6.938867 47 H 10.842967 5.084528 13.140595 3.409980 10.914704 48 H 9.361519 5.891439 11.013601 3.410166 8.730240 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812782 6.127525 8.077199 7.505796 8.383891 33 H 5.690306 4.832205 6.773160 6.067621 6.938393 34 H 6.973435 6.357897 8.186572 7.667421 8.495847 35 H 6.174805 4.652532 7.111896 5.832401 6.968710 36 H 7.656773 6.333034 8.709107 7.565819 8.673105 37 H 6.516047 5.584915 7.613701 6.829627 7.754284 38 H 6.856320 5.120991 7.694555 6.191361 7.408911 39 H 8.699057 6.870087 9.567969 7.933640 9.231419 40 H 11.135133 10.169972 12.358013 11.492375 12.525597 41 H 11.131711 9.360056 12.045602 10.422531 11.726638 42 H 9.235051 8.464914 10.355013 9.672268 10.556918 43 H 2.934248 4.309068 4.265955 5.311104 5.296444 44 H 9.730950 8.148927 10.445532 8.983925 10.106344 45 H 1.085615 3.405967 2.134696 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250140 3.316146 0.000000 34 H 9.856617 2.587001 1.779317 0.000000 35 H 8.208812 3.061826 4.260696 4.715315 0.000000 36 H 9.947947 2.505960 4.735146 4.531408 1.776323 37 H 9.061606 2.488037 4.899694 4.856964 1.774671 38 H 8.570444 4.032744 2.550153 3.470677 3.470065 39 H 10.370782 4.283729 4.506146 4.628509 3.475039 40 H 13.874473 4.519464 6.127198 4.670325 6.485317 41 H 12.857263 5.782255 6.574380 6.174250 5.530606 42 H 11.835424 4.719745 3.649634 2.548350 6.702736 43 H 6.631411 5.175814 4.582210 5.222793 5.926081 44 H 11.089796 6.855887 4.776307 5.183149 7.044045 45 H 4.584500 6.847606 5.920700 7.007353 6.632534 46 H 4.601720 5.549495 4.321311 5.839617 3.811111 47 H 2.670963 8.961080 7.676626 9.038007 8.127310 48 H 2.672964 8.032902 6.545598 8.189661 6.060257 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967123 4.812266 0.000000 39 H 3.088294 4.639652 2.414607 0.000000 40 H 5.007026 6.211944 6.009321 4.953640 0.000000 41 H 4.482185 6.253612 4.750748 2.505188 4.301125 42 H 6.199947 7.012998 4.499766 5.237899 4.202587 43 H 6.851013 5.680483 6.555430 8.257254 9.353652 44 H 7.085195 8.241495 3.659495 4.497564 6.696774 45 H 7.966026 6.713532 7.401185 9.220215 11.194671 46 H 5.503667 4.984910 4.189148 5.838895 9.392135 47 H 9.694884 8.521763 8.734317 10.631877 13.275108 48 H 7.812996 7.251678 6.267128 7.895849 11.816507 41 42 43 44 45 41 H 0.000000 42 H 6.004487 0.000000 43 H 10.426352 7.552412 0.000000 44 H 5.442951 4.163520 9.270927 0.000000 45 H 11.588508 9.305963 2.292156 10.230886 0.000000 46 H 8.328692 7.862799 4.770702 7.345297 4.296478 47 H 13.103762 11.198902 4.726708 11.402247 2.462742 48 H 10.348069 10.056319 6.330311 8.923092 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864513 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4988983663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4445500068 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3144 2864. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3054 365. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000043 -0.000000119 -0.000000443 2 9 0.000000194 -0.000000208 0.000000229 3 9 -0.000000305 0.000000890 0.000000760 4 8 -0.000000101 0.000000393 0.000000139 5 7 0.000000520 -0.000000146 0.000000873 6 7 -0.000000013 0.000000079 -0.000000346 7 7 -0.000000211 -0.000000131 0.000000804 8 7 -0.000000004 -0.000000110 0.000000959 9 7 -0.000000155 -0.000000225 -0.000000998 10 6 -0.000000036 0.000000189 0.000000282 11 6 0.000000043 -0.000000108 -0.000000268 12 6 0.000000249 -0.000000224 0.000000398 13 6 -0.000000104 0.000000314 0.000000426 14 6 -0.000000380 0.000000273 -0.000000539 15 6 0.000000024 -0.000000815 -0.000000511 16 6 0.000000035 0.000000161 0.000000474 17 6 -0.000000306 0.000000727 0.000000341 18 6 0.000000172 -0.000000252 -0.000000531 19 6 -0.000000097 0.000000341 0.000000451 20 6 -0.000000390 0.000000905 0.000000573 21 6 0.000000621 0.000000011 0.000001190 22 6 0.000000377 -0.000001299 -0.000000900 23 6 -0.000000096 0.000000717 0.000000719 24 6 -0.000000095 -0.000000368 -0.000000784 25 6 0.000000606 0.000000797 0.000001818 26 6 0.000000101 -0.000000761 -0.000000931 27 6 -0.000000044 -0.000000051 -0.000000527 28 6 0.000000116 -0.000000662 -0.000000988 29 6 -0.000000271 -0.000000077 -0.000000609 30 6 -0.000000135 -0.000000345 -0.000000864 31 6 -0.000000088 -0.000000205 -0.000000861 32 1 -0.000000012 -0.000000151 -0.000000274 33 1 0.000000228 -0.000000293 0.000000324 34 1 0.000000328 -0.000000427 0.000000363 35 1 -0.000000365 0.000000444 -0.000000559 36 1 -0.000000392 0.000000461 -0.000000450 37 1 -0.000000332 0.000000170 -0.000000865 38 1 -0.000000051 0.000000414 0.000000496 39 1 -0.000000339 0.000000855 0.000000399 40 1 0.000000087 0.000000191 0.000000574 41 1 -0.000000450 0.000001202 0.000000687 42 1 0.000000441 -0.000000340 0.000001157 43 1 0.000000435 -0.000001139 -0.000000769 44 1 0.000000130 0.000000487 0.000001592 45 1 0.000000261 -0.000001047 -0.000000954 46 1 -0.000000141 0.000000140 -0.000000427 47 1 0.000000185 -0.000000903 -0.000001091 48 1 -0.000000284 0.000000246 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001818 RMS 0.000000559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000076 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= 2.14D-11 DEPred=-2.76D-11 R=-7.74D-01 Trust test=-7.74D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.69920730D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960877D-03 Quartic linear search produced a step of -0.71087. Iteration 1 RMS(Cart)= 0.00003178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 -0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 -0.00000 0.00000 2.65922 R6 1.84522 0.00000 0.00000 -0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 -0.00000 0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 0.00000 0.00000 -0.00000 0.00000 2.44919 R11 2.59867 -0.00000 -0.00000 0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 -0.00000 0.00000 2.50168 R13 2.49882 0.00000 0.00000 -0.00000 0.00000 2.49882 R14 2.55690 -0.00000 -0.00000 0.00000 -0.00000 2.55690 R15 2.19793 0.00000 -0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 -0.00000 0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 -0.00000 0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 -0.00000 0.00000 2.06987 R22 2.06481 -0.00000 -0.00000 0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 -0.00000 0.00000 2.05783 R24 2.63583 0.00000 -0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 -0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 -0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 -0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 -0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 -0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 -0.00000 0.00000 2.04930 R32 2.59494 -0.00000 -0.00000 0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 -0.00000 0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 -0.00000 0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 -0.00000 0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 -0.00000 0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 -0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 0.00000 2.04292 R40 2.65105 0.00000 -0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 -0.00000 0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 -0.00000 0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 -0.00000 0.00000 2.05152 R45 2.61996 -0.00000 -0.00000 0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 -0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 -0.00000 0.00000 2.05094 R49 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 -0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 -0.00000 0.00000 2.70102 A1 1.56037 -0.00000 -0.00000 -0.00000 -0.00000 1.56037 A2 1.86159 0.00000 0.00000 -0.00000 0.00000 1.86160 A3 2.09053 0.00000 -0.00000 0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 -0.00000 0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 -0.00000 0.00000 2.26842 A6 1.95712 0.00000 -0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 -0.00000 0.00000 1.78977 A8 1.78944 -0.00000 -0.00000 0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 0.00000 1.93694 A12 1.92265 0.00000 -0.00000 0.00000 -0.00000 1.92265 A13 1.90713 -0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 -0.00000 0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 -0.00000 0.00000 -0.00000 1.93929 A16 1.94442 -0.00000 -0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 -0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 -0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 -0.00000 0.00000 -0.00000 1.91841 A22 1.90278 0.00000 -0.00000 0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 -0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 -0.00000 0.00000 1.89601 A25 1.95500 0.00000 -0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 -0.00000 0.00000 1.90753 A27 2.14436 -0.00000 -0.00000 0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 -0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 0.00000 2.03434 A30 1.91917 -0.00000 -0.00000 0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 -0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 -0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 -0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 -0.00000 0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17762 0.00000 -0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 0.00000 2.08186 A40 2.04551 0.00000 -0.00000 0.00000 -0.00000 2.04551 A41 2.15579 -0.00000 -0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 -0.00000 0.00000 -0.00000 2.13190 A43 2.05467 0.00000 -0.00000 0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 -0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 -0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 -0.00000 0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 -0.00000 0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 -0.00000 0.00000 2.12185 A51 2.06749 -0.00000 -0.00000 0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 -0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 -0.00000 -0.00000 0.00000 -0.00000 2.21432 A57 1.92203 0.00000 -0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 -0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 -0.00000 0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 -0.00000 0.00000 2.12766 A63 2.12618 -0.00000 -0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 -0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 -0.00000 0.00000 2.12206 A68 2.15565 -0.00000 -0.00000 0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 -0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 -0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 -0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 -0.00000 0.00000 2.07157 A74 2.10450 -0.00000 -0.00000 0.00000 0.00000 2.10450 A75 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 -0.00000 0.00000 2.08983 A78 2.09081 0.00000 -0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 -0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 -0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 -0.00000 0.00000 3.14069 A85 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14090 D1 0.00527 -0.00000 -0.00001 0.00000 -0.00001 0.00527 D2 -3.12071 -0.00000 -0.00000 0.00000 -0.00000 -3.12071 D3 -0.00481 0.00000 0.00001 -0.00000 0.00000 -0.00481 D4 3.12487 0.00000 -0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 0.00000 0.00000 -0.00000 0.00000 -2.84285 D6 -0.75878 0.00000 0.00000 -0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 -0.00000 0.00000 1.35409 D8 3.00361 0.00000 0.00000 -0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 -0.00000 0.00000 0.01504 D10 -1.01686 0.00000 -0.00000 0.00000 -0.00000 -1.01686 D11 1.05958 -0.00000 -0.00000 0.00000 -0.00000 1.05958 D12 3.12965 0.00000 -0.00000 -0.00000 -0.00000 3.12965 D13 1.93618 -0.00000 -0.00000 0.00000 -0.00000 1.93617 D14 -2.27056 -0.00000 -0.00000 0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 -0.00000 0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 -0.00000 0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 -0.00000 0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00001 -0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 -0.00000 0.00000 3.12128 D22 0.00028 0.00000 -0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 -0.00001 0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 0.00000 3.13082 D26 0.01894 -0.00000 -0.00000 0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 -0.00000 0.00000 -0.00000 -3.12899 D28 -0.00969 0.00000 0.00001 -0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 -0.00000 0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 -0.00000 -0.00000 0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 -0.00000 0.00000 -0.00000 -0.83688 D41 -2.94568 0.00000 -0.00000 0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 -0.00000 0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 -0.00000 0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 -0.00000 0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 -0.00000 0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 -0.00000 0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 -0.00000 0.00000 -0.00000 1.21289 D48 -3.04497 0.00000 -0.00000 0.00000 -0.00000 -3.04497 D49 0.08919 0.00000 -0.00000 0.00000 -0.00000 0.08918 D50 1.16894 0.00000 -0.00000 0.00000 -0.00000 1.16894 D51 -1.98008 0.00000 -0.00000 0.00000 -0.00000 -1.98008 D52 -0.94240 -0.00000 -0.00000 0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 -0.00000 0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 -0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 -0.00000 -0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 -0.00000 -0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 0.00000 -0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 0.00000 -0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 0.00000 -0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 -0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 -0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 -0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 -0.00000 -0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 0.00000 0.00000 -0.00000 0.00000 -1.23761 D65 -2.23445 -0.00000 -0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 0.00000 0.00000 -0.00000 0.00000 0.92454 D67 -0.14731 -0.00000 -0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 0.00000 0.00000 -0.00000 0.00000 3.01168 D69 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 -0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 0.00000 0.01663 D75 0.00258 -0.00000 -0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 -0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 -0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 -0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 -0.00000 0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 -0.00000 0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 -0.00000 -0.00000 0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00369 -0.00000 -0.00001 0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00000 0.00001 -3.12476 D87 3.12872 -0.00000 -0.00001 0.00000 -0.00001 3.12872 D88 0.00027 0.00000 0.00000 -0.00000 0.00000 0.00028 D89 -2.95825 0.00000 0.00004 0.00001 0.00006 -2.95820 D90 0.18620 0.00000 0.00004 0.00001 0.00006 0.18625 D91 0.20050 0.00000 0.00005 0.00001 0.00006 0.20056 D92 -2.93823 0.00000 0.00005 0.00001 0.00006 -2.93818 D93 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 -0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 -0.00000 0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 -0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00001 0.00000 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00001 0.00000 0.00001 -3.11828 D105 3.13128 -0.00000 -0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 -0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 -0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 -0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 -0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 -0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 -0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 -0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 -0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 -0.00000 0.00000 0.00000 -3.14056 D119 3.13297 -0.00000 -0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 -0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 -0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.872589D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666338 2.622486 2 9 0 -3.555398 -0.966404 1.769297 3 9 0 -6.962338 -0.892111 -1.447330 4 8 0 -0.771058 0.250101 -1.225938 5 7 0 -2.107287 1.983596 0.748220 6 7 0 1.548476 -1.080831 0.259656 7 7 0 -1.831400 2.689220 -0.369673 8 7 0 -3.692634 3.487777 0.625271 9 7 0 8.589017 0.983231 -1.724630 10 6 0 -1.492579 -0.226755 -0.115883 11 6 0 -0.878226 -1.597557 0.293014 12 6 0 -1.353531 0.788753 1.046291 13 6 0 -2.971504 -0.419545 -0.464816 14 6 0 -0.803507 -2.546906 -0.904043 15 6 0 0.481441 -1.427269 0.908641 16 6 0 -3.932298 -0.775420 0.481627 17 6 0 -3.422677 -0.232984 -1.772410 18 6 0 2.645159 -0.978010 1.082927 19 6 0 -5.275447 -0.939930 0.183828 20 6 0 -4.760321 -0.388436 -2.123520 21 6 0 -3.225105 2.461883 1.316273 22 6 0 2.398284 -1.257577 2.404489 23 6 0 -5.667545 -0.739283 -1.133403 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810314 3.580030 -0.396371 26 6 0 5.129168 -0.655880 1.223942 27 6 0 3.962946 -0.088714 -0.816008 28 6 0 6.328592 -0.255242 0.657048 29 6 0 5.157632 0.313147 -1.393415 30 6 0 6.348405 0.233661 -0.657670 31 6 0 7.583534 0.646737 -1.246545 32 1 0 -1.543337 -2.020636 1.053525 33 1 0 -0.298603 1.051323 1.156140 34 1 0 -1.723737 0.385133 1.987495 35 1 0 -0.125569 -2.143526 -1.657493 36 1 0 -1.792202 -2.676844 -1.352155 37 1 0 -0.433343 -3.525592 -0.587620 38 1 0 -0.968634 1.203500 -1.299705 39 1 0 -2.689896 0.035163 -2.525503 40 1 0 -5.988764 -1.212163 0.953031 41 1 0 -5.102124 -0.241732 -3.142309 42 1 0 -3.647404 2.040626 2.217578 43 1 0 3.080204 -1.234531 3.243038 44 1 0 -2.879192 4.322340 -1.179263 45 1 0 5.130936 -1.048442 2.236095 46 1 0 3.033757 -0.031002 -1.373112 47 1 0 7.253818 -0.322672 1.220351 48 1 0 5.177839 0.690840 -2.410770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559711 4.266599 6.299651 0.000000 5 N 4.998817 3.441239 6.054887 2.947509 0.000000 6 N 2.562494 5.323687 8.682360 3.059184 4.795207 7 N 5.880286 4.572849 6.349315 2.794068 1.350446 8 N 7.090413 4.600800 5.845516 4.737629 2.188836 9 N 9.348663 12.786533 15.666476 9.401978 11.023912 10 C 3.819914 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394273 3.813458 12 C 3.595657 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149414 6.400367 2.815655 4.995524 15 C 1.750866 4.153215 7.826036 2.989774 4.285002 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238441 9.935471 4.302285 5.609713 19 C 6.538955 2.339440 2.347033 4.867559 4.347733 20 C 7.382438 4.115813 2.357923 4.138550 4.572966 21 C 5.876633 3.473827 5.731814 4.168592 1.341998 22 C 1.713969 5.994546 10.128737 5.049536 5.792115 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602624 11.069882 5.075484 6.561579 25 C 7.021412 5.090710 6.192242 3.991888 2.086369 26 C 4.708572 8.707211 12.385315 6.452549 7.717476 27 C 4.964607 7.998727 10.972960 4.763784 6.602197 28 C 6.082429 9.971765 13.471556 7.362475 8.728388 29 C 6.284086 9.357184 12.179869 5.931390 7.756033 30 C 6.762600 10.267212 13.381585 7.142126 8.748573 31 C 8.187966 11.652182 14.628423 8.364028 9.983902 32 H 2.799622 2.381622 6.073995 3.308868 4.055259 33 H 3.260591 3.879935 7.413525 2.557238 2.075300 34 H 3.274410 2.286754 6.393146 3.354398 2.058640 35 H 4.394228 4.989211 6.953532 2.516415 5.171827 36 H 4.824113 3.972144 5.470341 3.102527 5.121578 37 H 3.893255 4.674583 7.092397 3.844133 5.910813 38 H 5.154295 4.562741 6.351210 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578363 2.609984 5.840426 5.031966 41 H 8.335921 5.200134 2.599296 4.761566 5.390488 42 H 5.764204 3.041653 5.746416 4.830854 2.129372 43 H 2.451574 6.802574 11.089159 6.083428 6.594734 44 H 7.967111 6.092789 6.628306 4.585798 3.127419 45 H 4.443003 8.699254 12.642758 6.964583 7.987421 46 H 4.885010 7.359801 10.033391 3.818023 5.915149 47 H 6.789381 10.842273 14.475492 8.408985 9.652568 48 H 7.107213 9.822874 12.280792 6.081732 8.045092 6 7 8 9 10 6 N 0.000000 7 N 5.102245 0.000000 8 N 6.962406 2.256502 0.000000 9 N 7.600458 10.645722 12.752794 0.000000 10 C 3.180958 2.946543 4.380332 10.280599 0.000000 11 C 2.481331 4.441188 5.821676 10.017987 1.556832 12 C 3.540591 2.417661 3.596303 10.323280 1.549594 13 C 4.625190 3.312598 4.120132 11.713264 1.531712 14 C 3.005894 5.362753 6.863181 10.067509 2.545410 15 C 1.296058 4.891707 6.454524 8.858749 2.527377 16 C 5.493764 4.140316 4.272344 12.835255 2.571047 17 C 5.436958 3.610971 4.434615 12.073205 2.543502 18 C 1.375158 5.966423 7.766616 6.859905 4.372917 19 C 6.825799 5.033742 4.722792 14.126717 3.861158 20 C 6.779370 4.596359 4.870404 13.425551 3.838605 21 C 6.037743 2.199207 1.322319 12.288490 3.504496 22 C 2.313810 6.415871 7.923591 7.771488 4.749072 23 C 7.357189 5.201338 4.986105 14.372410 4.327629 24 C 2.446966 6.678413 8.638370 5.392420 5.468735 25 C 6.415064 1.323830 1.353053 11.766579 4.038156 26 C 3.732531 7.885354 9.764861 4.832320 6.769551 27 C 2.823298 6.441318 8.571843 4.834790 5.501998 28 C 4.867137 8.735530 10.697485 3.509378 7.859322 29 C 4.207353 7.452539 9.616683 3.511855 6.793297 30 C 5.060503 8.545287 10.632859 2.592413 7.873154 31 C 6.455622 9.673760 11.778251 1.163095 9.187884 32 H 3.327577 4.928612 5.928364 10.927304 2.141985 33 H 2.959977 2.712983 4.211601 9.343087 2.162661 34 H 3.980183 3.297977 3.919007 10.976817 2.202735 35 H 2.758117 5.284294 7.046030 9.258787 2.814122 36 H 4.037986 5.455405 6.747178 11.013837 2.760630 37 H 3.259194 6.373848 7.828246 10.150136 3.496690 38 H 3.739735 1.953634 4.042726 9.569628 1.929140 39 H 5.192914 3.525427 4.780524 11.346987 2.703412 40 H 7.570205 5.852693 5.241095 14.983369 4.725388 41 H 7.517177 5.193807 5.485487 13.818745 4.710446 42 H 6.369782 3.226828 2.152147 12.899190 3.902478 43 H 3.357138 7.250610 8.661653 7.742301 5.762664 44 H 7.132250 2.102471 2.148145 11.956877 4.873165 45 H 4.091622 8.320713 10.051240 5.636787 7.076575 46 H 2.444204 5.663589 7.849821 5.658017 4.701772 47 H 5.835123 9.702621 11.605967 3.487270 8.848400 48 H 4.841722 7.568952 9.783952 3.491764 7.113576 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371764 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396942 5.990150 5.387963 22 C 3.912727 4.484226 6.145716 4.781236 2.437344 23 C 5.070392 5.069188 2.796047 5.194128 6.515619 24 C 4.920591 5.483938 6.970592 5.317218 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132841 26 C 6.151599 6.644089 8.278203 6.580345 4.721846 27 C 5.190712 5.701144 6.951214 5.363724 4.109382 28 C 7.339793 7.762503 9.368957 7.652161 5.968762 29 C 6.551826 6.969477 8.214742 6.629824 5.495023 30 C 7.515408 7.907682 9.344762 7.677376 6.295498 31 C 8.888672 9.227590 10.637523 8.981043 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051481 35 H 2.160799 4.173320 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887349 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960713 2.863730 3.701962 6.235200 5.548601 43 H 4.950111 5.345782 7.143917 5.831279 3.498589 44 H 6.420019 4.446006 4.796293 7.181278 6.979341 45 H 6.339331 6.843919 8.563875 6.879206 4.850098 46 H 4.531411 5.076791 6.085978 4.612417 3.697334 47 H 8.283443 8.680554 10.363705 8.624428 6.868944 48 H 7.015920 7.390512 8.451715 6.966328 6.128706 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747344 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417146 4.103816 6.807886 4.130214 4.723704 22 C 6.633713 7.237394 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606402 1.388920 1.387978 24 C 7.865156 7.703644 1.467805 9.218402 9.079861 25 C 4.582540 4.099701 7.261283 5.181076 4.747030 26 C 9.092607 9.071441 2.508776 10.460332 10.444091 27 C 8.030586 7.448688 2.476563 9.331246 8.825803 28 C 10.275565 10.049379 3.777756 11.633850 11.432991 29 C 9.344923 8.606021 3.756578 10.625772 9.969506 30 C 10.392743 9.845530 4.267535 11.713214 11.222278 31 C 11.731305 11.053829 5.696823 13.035217 12.418189 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576211 5.447885 5.721538 34 H 2.914149 4.171973 4.665153 4.198053 5.169110 35 H 4.575886 3.812388 4.067587 5.600031 4.977795 36 H 3.399733 2.967746 5.339086 4.184389 3.826427 37 H 4.577054 4.602294 4.331060 5.543171 5.560888 38 H 3.984040 2.882580 4.847207 5.034263 4.194022 39 H 3.353123 1.084445 6.519976 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845286 2.167312 8.855231 3.403045 1.084565 42 H 3.320363 4.597805 7.070781 3.958584 5.097457 43 H 7.550587 8.273166 2.218366 8.902946 9.538849 44 H 5.463950 4.625817 7.983086 5.940669 5.159620 45 H 9.235525 9.481423 2.741139 10.607374 10.829534 46 H 7.247078 6.471922 2.660819 8.502534 7.838273 47 H 11.219621 11.088382 4.657047 12.587211 12.470980 48 H 9.670082 8.673514 4.626602 10.893234 10.000719 21 22 23 24 25 21 C 0.000000 22 C 6.829429 0.000000 23 C 4.713161 8.822862 0.000000 24 C 7.815457 2.537918 9.737218 0.000000 25 C 2.086972 7.640467 5.231008 7.968322 0.000000 26 C 8.917559 3.035368 11.051382 1.402877 9.143507 27 C 7.919611 3.766432 9.657657 1.403077 7.714455 28 C 9.954420 4.416508 12.138670 2.424502 9.966875 29 C 9.068062 4.950278 10.879323 2.424609 8.669185 30 C 10.025643 5.215752 12.064659 2.800011 9.754414 31 C 11.255642 6.621426 13.323849 4.229328 10.833240 32 H 4.794826 4.236005 4.840827 5.688540 5.922405 33 H 3.252651 3.763322 6.105228 4.577665 3.887588 34 H 2.649063 4.456842 5.153439 5.924503 4.131686 35 H 6.297634 4.863582 5.741085 4.854749 6.446500 36 H 5.964917 5.804039 4.338234 6.371787 6.410815 37 H 6.875216 4.702629 5.954684 5.379267 7.495093 38 H 3.676755 5.578000 5.087418 5.513402 3.139377 39 H 4.575441 7.201775 3.376996 7.304219 4.136881 40 H 4.611764 8.511836 2.163332 9.949845 5.906652 41 H 5.541813 9.383764 2.145451 9.744811 5.234352 42 H 1.080808 6.889370 4.799785 8.197954 3.146937 43 H 7.558625 1.081069 9.793958 2.946645 8.433474 44 H 3.131877 8.475288 5.779017 8.553485 1.081059 45 H 9.109987 2.745812 11.316195 2.163445 9.561175 46 H 7.254007 4.022261 8.733371 2.146481 6.938785 47 H 10.843006 5.084530 13.140599 3.409980 10.914743 48 H 9.361459 5.891432 11.013595 3.410165 8.730167 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127530 8.077195 7.505801 8.383892 33 H 5.690329 4.832168 6.773176 6.067589 6.938386 34 H 6.973452 6.357871 8.186585 7.667397 8.495842 35 H 6.174789 4.652559 7.111885 5.832426 6.968717 36 H 7.656758 6.333056 8.709096 7.565841 8.673110 37 H 6.516022 5.584948 7.613682 6.829658 7.754289 38 H 6.856332 5.120963 7.694564 6.191336 7.408904 39 H 8.699060 6.870082 9.567972 7.933636 9.231419 40 H 11.135136 10.169964 12.358016 11.492368 12.525594 41 H 11.131712 9.360053 12.045604 10.422529 11.726639 42 H 9.235079 8.464878 10.355035 9.672234 10.556911 43 H 2.934253 4.309058 4.265955 5.311093 5.296437 44 H 9.730977 8.148878 10.445553 8.983876 10.106330 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250132 3.316146 0.000000 34 H 9.856610 2.587000 1.779317 0.000000 35 H 8.208820 3.061827 4.260695 4.715315 0.000000 36 H 9.947954 2.505960 4.735146 4.531408 1.776324 37 H 9.061613 2.488038 4.899694 4.856965 1.774671 38 H 8.570437 4.032745 2.550152 3.470676 3.470065 39 H 10.370782 4.283730 4.506146 4.628509 3.475039 40 H 13.874470 4.519463 6.127198 4.670324 6.485316 41 H 12.857264 5.782256 6.574380 6.174249 5.530606 42 H 11.835415 4.719743 3.649636 2.548350 6.702733 43 H 6.631404 5.175815 4.582205 5.222791 5.926082 44 H 11.089780 6.855888 4.776306 5.183149 7.044045 45 H 4.584501 6.847595 5.920744 7.007388 6.632502 46 H 4.601720 5.549504 4.321246 5.839572 3.811164 47 H 2.670963 8.961074 7.676656 9.038030 8.127290 48 H 2.672963 8.032910 6.545549 8.189625 6.060297 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812267 0.000000 39 H 3.088297 4.639654 2.414608 0.000000 40 H 5.007025 6.211945 6.009322 4.953640 0.000000 41 H 4.482188 6.253614 4.750750 2.505188 4.301126 42 H 6.199943 7.012996 4.499764 5.237893 4.202581 43 H 6.851015 5.680485 6.555425 8.257253 9.353652 44 H 7.085197 8.241496 3.659495 4.497564 6.696778 45 H 7.965995 6.713482 7.401208 9.220218 11.194676 46 H 5.503708 4.984971 4.189095 5.838885 9.392123 47 H 9.694864 8.521731 8.734334 10.631882 13.275113 48 H 7.813030 7.251726 6.267090 7.895843 11.816497 41 42 43 44 45 41 H 0.000000 42 H 6.004479 0.000000 43 H 10.426351 7.552412 0.000000 44 H 5.442953 4.163520 9.270920 0.000000 45 H 11.588508 9.306016 2.292175 10.230939 0.000000 46 H 8.328687 7.862736 4.770690 7.345211 4.296477 47 H 13.103765 11.198941 4.726712 11.402288 2.462744 48 H 10.348067 10.056264 6.330298 8.923013 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4994085340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450601261 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2824 2629. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3508 2988. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000252 -0.000000638 -0.000000516 2 9 0.000000197 -0.000000214 0.000000292 3 9 -0.000000253 0.000000895 0.000000787 4 8 -0.000000123 0.000000366 0.000000176 5 7 0.000000327 -0.000000068 0.000000853 6 7 0.000000007 -0.000000091 -0.000000515 7 7 0.000000091 0.000000156 0.000000933 8 7 0.000000280 0.000000061 0.000001371 9 7 -0.000000137 -0.000000201 -0.000000978 10 6 -0.000000008 0.000000128 0.000000195 11 6 -0.000000064 -0.000000048 -0.000000327 12 6 0.000000200 -0.000000168 0.000000418 13 6 -0.000000064 0.000000340 0.000000323 14 6 -0.000000322 0.000000282 -0.000000546 15 6 -0.000000013 -0.000000375 -0.000000386 16 6 -0.000000020 0.000000148 0.000000400 17 6 -0.000000287 0.000000717 0.000000409 18 6 0.000000102 -0.000000438 -0.000000557 19 6 -0.000000049 0.000000339 0.000000509 20 6 -0.000000352 0.000000899 0.000000618 21 6 0.000000435 -0.000000093 0.000001135 22 6 0.000000296 -0.000000962 -0.000000709 23 6 -0.000000178 0.000000723 0.000000624 24 6 0.000000027 -0.000000444 -0.000000723 25 6 0.000000306 0.000000397 0.000001457 26 6 0.000000133 -0.000000676 -0.000000871 27 6 -0.000000080 -0.000000147 -0.000000614 28 6 0.000000096 -0.000000641 -0.000001021 29 6 -0.000000106 -0.000000048 -0.000000603 30 6 -0.000000030 -0.000000295 -0.000000884 31 6 -0.000000252 -0.000000305 -0.000000837 32 1 0.000000002 -0.000000183 -0.000000281 33 1 0.000000266 -0.000000290 0.000000336 34 1 0.000000325 -0.000000424 0.000000374 35 1 -0.000000383 0.000000438 -0.000000535 36 1 -0.000000390 0.000000481 -0.000000434 37 1 -0.000000341 0.000000177 -0.000000847 38 1 -0.000000083 0.000000409 0.000000478 39 1 -0.000000346 0.000000851 0.000000414 40 1 0.000000063 0.000000189 0.000000559 41 1 -0.000000454 0.000001201 0.000000693 42 1 0.000000474 -0.000000321 0.000001097 43 1 0.000000379 -0.000001123 -0.000000777 44 1 0.000000162 0.000000512 0.000001567 45 1 0.000000249 -0.000000980 -0.000000988 46 1 -0.000000189 0.000000124 -0.000000427 47 1 0.000000151 -0.000000881 -0.000001107 48 1 -0.000000296 0.000000218 -0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001567 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000021 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= -3.64D-12 DEPred=-2.87D-11 R= 1.27D-01 Trust test= 1.27D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.18881440D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 -0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 -0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 -0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 -0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 -0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 -0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 0.00001 0.00001 3.12487 D5 -2.84285 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 -0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99483 -0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88657 -0.00000 0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 -0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14732 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 -0.00001 -0.00001 -3.12476 D87 3.12872 -0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95820 -0.00000 0.00000 -0.00004 -0.00004 -2.95824 D90 0.18625 -0.00000 0.00000 -0.00004 -0.00004 0.18621 D91 0.20056 -0.00000 0.00000 -0.00005 -0.00005 0.20051 D92 -2.93818 -0.00000 0.00000 -0.00005 -0.00005 -2.93822 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 -0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.727695D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748106 -1.666346 2.622481 2 9 0 -3.555398 -0.966412 1.769294 3 9 0 -6.962338 -0.892105 -1.447333 4 8 0 -0.771058 0.250108 -1.225936 5 7 0 -2.107288 1.983594 0.748230 6 7 0 1.548476 -1.080828 0.259654 7 7 0 -1.831402 2.689222 -0.369661 8 7 0 -3.692637 3.487775 0.625287 9 7 0 8.589019 0.983222 -1.724635 10 6 0 -1.492579 -0.226753 -0.115883 11 6 0 -0.878226 -1.597557 0.293008 12 6 0 -1.353532 0.788750 1.046295 13 6 0 -2.971504 -0.419542 -0.464817 14 6 0 -0.803506 -2.546900 -0.904053 15 6 0 0.481441 -1.427270 0.908637 16 6 0 -3.932298 -0.775422 0.481624 17 6 0 -3.422678 -0.232975 -1.772410 18 6 0 2.645159 -0.978010 1.082925 19 6 0 -5.275447 -0.939931 0.183825 20 6 0 -4.760321 -0.388426 -2.123521 21 6 0 -3.225106 2.461878 1.316284 22 6 0 2.398283 -1.257586 2.404485 23 6 0 -5.667545 -0.739277 -1.133405 24 6 0 3.930254 -0.573914 0.500098 25 6 0 -2.810316 3.580032 -0.396354 26 6 0 5.129162 -0.655836 1.223958 27 6 0 3.962954 -0.088758 -0.816025 28 6 0 6.328586 -0.255200 0.657063 29 6 0 5.157640 0.313100 -1.393433 30 6 0 6.348407 0.233656 -0.657672 31 6 0 7.583536 0.646729 -1.246549 32 1 0 -1.543337 -2.020639 1.053516 33 1 0 -0.298604 1.051319 1.156146 34 1 0 -1.723738 0.385125 1.987498 35 1 0 -0.125567 -2.143517 -1.657500 36 1 0 -1.792200 -2.676837 -1.352166 37 1 0 -0.433342 -3.525587 -0.587634 38 1 0 -0.968634 1.203507 -1.299699 39 1 0 -2.689896 0.035175 -2.525502 40 1 0 -5.988764 -1.212168 0.953027 41 1 0 -5.102125 -0.241718 -3.142309 42 1 0 -3.647405 2.040618 2.217589 43 1 0 3.080203 -1.234550 3.243035 44 1 0 -2.879194 4.322346 -1.179243 45 1 0 5.130925 -1.048358 2.236125 46 1 0 3.033770 -0.031078 -1.373140 47 1 0 7.253807 -0.322596 1.220378 48 1 0 5.177853 0.690757 -2.410801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442745 0.000000 3 F 8.752930 4.686091 0.000000 4 O 4.559711 4.266599 6.299652 0.000000 5 N 4.998815 3.441239 6.054887 2.947510 0.000000 6 N 2.562493 5.323686 8.682361 3.059184 4.795206 7 N 5.880285 4.572849 6.349314 2.794067 1.350446 8 N 7.090412 4.600800 5.845515 4.737629 2.188837 9 N 9.348665 12.786535 15.666476 9.401979 11.023919 10 C 3.819913 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595656 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149414 6.400369 2.815655 4.995524 15 C 1.750865 4.153214 7.826036 2.989774 4.285002 16 C 5.223333 1.355221 3.593832 3.736430 3.318721 17 C 6.226159 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238441 9.935471 4.302285 5.609713 19 C 6.538954 2.339440 2.347033 4.867560 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572966 21 C 5.876632 3.473828 5.731814 4.168592 1.341998 22 C 1.713969 5.994545 10.128737 5.049537 5.792116 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602625 11.069883 5.075485 6.561580 25 C 7.021411 5.090710 6.192242 3.991888 2.086369 26 C 4.708572 8.707206 12.385314 6.452543 7.717456 27 C 4.964609 7.998735 10.972963 4.763794 6.602225 28 C 6.082430 9.971761 13.471555 7.362470 8.728372 29 C 6.284088 9.357191 12.179872 5.931398 7.756059 30 C 6.762601 10.267214 13.381586 7.142127 8.748578 31 C 8.187967 11.652184 14.628424 8.364029 9.983908 32 H 2.799622 2.381622 6.073995 3.308868 4.055259 33 H 3.260590 3.879935 7.413525 2.557238 2.075300 34 H 3.274409 2.286754 6.393146 3.354398 2.058640 35 H 4.394228 4.989212 6.953534 2.516416 5.171827 36 H 4.824114 3.972144 5.470343 3.102526 5.121577 37 H 3.893255 4.674582 7.092397 3.844133 5.910813 38 H 5.154294 4.562742 6.351210 0.976446 2.469632 39 H 6.420028 4.494167 4.502894 2.327446 3.853970 40 H 6.955485 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761567 5.390487 42 H 5.764202 3.041654 5.746416 4.830854 2.129372 43 H 2.451573 6.802574 11.089159 6.083430 6.594738 44 H 7.967110 6.092789 6.628306 4.585798 3.127419 45 H 4.443003 8.699244 12.642757 6.964574 7.987384 46 H 4.885012 7.359815 10.033396 3.818043 5.915200 47 H 6.789381 10.842265 14.475490 8.408977 9.652540 48 H 7.107215 9.822885 12.280796 6.081745 8.045134 6 7 8 9 10 6 N 0.000000 7 N 5.102244 0.000000 8 N 6.962405 2.256502 0.000000 9 N 7.600457 10.645730 12.752804 0.000000 10 C 3.180957 2.946543 4.380331 10.280601 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556831 12 C 3.540590 2.417661 3.596303 10.323285 1.549594 13 C 4.625190 3.312597 4.120131 11.713266 1.531712 14 C 3.005894 5.362753 6.863181 10.067504 2.545411 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493763 4.140315 4.272344 12.835256 2.571047 17 C 5.436958 3.610969 4.434615 12.073206 2.543502 18 C 1.375158 5.966423 7.766616 6.859905 4.372917 19 C 6.825799 5.033741 4.722791 14.126718 3.861158 20 C 6.779371 4.596358 4.870403 13.425551 3.838605 21 C 6.037741 2.199207 1.322319 12.288498 3.504496 22 C 2.313810 6.415873 7.923592 7.771491 4.749072 23 C 7.357190 5.201337 4.986104 14.372411 4.327629 24 C 2.446966 6.678415 8.638371 5.392421 5.468736 25 C 6.415063 1.323830 1.353053 11.766588 4.038157 26 C 3.732534 7.885334 9.764838 4.832320 6.769545 27 C 2.823294 6.441349 8.571875 4.834790 5.502007 28 C 4.867139 8.735513 10.697466 3.509378 7.859318 29 C 4.207350 7.452568 9.616714 3.511855 6.793305 30 C 5.060503 8.545293 10.632865 2.592412 7.873155 31 C 6.455621 9.673767 11.778259 1.163095 9.187886 32 H 3.327578 4.928611 5.928363 10.927303 2.141985 33 H 2.959975 2.712984 4.211601 9.343093 2.162661 34 H 3.980182 3.297977 3.919007 10.976822 2.202735 35 H 2.758117 5.284295 7.046031 9.258781 2.814123 36 H 4.037986 5.455404 6.747178 11.013832 2.760630 37 H 3.259195 6.373848 7.828245 10.150130 3.496690 38 H 3.739735 1.953634 4.042726 9.569631 1.929140 39 H 5.192914 3.525425 4.780523 11.346987 2.703412 40 H 7.570205 5.852692 5.241094 14.983370 4.725388 41 H 7.517177 5.193805 5.485485 13.818745 4.710446 42 H 6.369781 3.226828 2.152147 12.899197 3.902478 43 H 3.357138 7.250616 8.661658 7.742307 5.762666 44 H 7.132249 2.102471 2.148145 11.956886 4.873165 45 H 4.091629 8.320675 10.051196 5.636786 7.076566 46 H 2.444195 5.663647 7.849878 5.658017 4.701789 47 H 5.835126 9.702592 11.605933 3.487270 8.848392 48 H 4.841716 7.569000 9.784003 3.491764 7.113588 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482002 17 C 3.549968 3.642854 1.395766 3.601161 4.884311 18 C 3.663611 4.371764 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144042 21 C 4.799370 2.524884 3.396943 5.990151 5.387963 22 C 3.912727 4.484227 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194130 6.515619 24 C 4.920591 5.483939 6.970593 5.317217 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132841 26 C 6.151603 6.644074 8.278200 6.580357 4.721849 27 C 5.190708 5.701165 6.951221 5.363706 4.109380 28 C 7.339795 7.762492 9.368954 7.652170 5.968764 29 C 6.551822 6.969496 8.214747 6.629808 5.495021 30 C 7.515408 7.907686 9.344763 7.677373 6.295498 31 C 8.888671 9.227594 10.637524 8.981038 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610198 34 H 2.741754 1.088957 2.866751 4.219557 3.051480 35 H 2.160799 4.173320 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887349 2.128965 3.585342 4.897901 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610796 5.714737 3.426387 5.366730 6.999421 42 H 4.960713 2.863730 3.701963 6.235200 5.548600 43 H 4.950110 5.345785 7.143918 5.831277 3.498589 44 H 6.420019 4.446006 4.796293 7.181278 6.979341 45 H 6.339339 6.843891 8.563870 6.879231 4.850104 46 H 4.531403 5.076830 6.085989 4.612384 3.697329 47 H 8.283447 8.680534 10.363699 8.624443 6.868947 48 H 7.015914 7.390541 8.451723 6.966302 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417146 4.103816 6.807885 4.130214 4.723704 22 C 6.633713 7.237394 1.373183 7.994897 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865156 7.703645 1.467805 9.218402 9.079862 25 C 4.582540 4.099701 7.261283 5.181076 4.747029 26 C 9.092603 9.071439 2.508776 10.460329 10.444090 27 C 8.030592 7.448693 2.476563 9.331251 8.825807 28 C 10.275561 10.049377 3.777757 11.633847 11.432990 29 C 9.344929 8.606026 3.756578 10.625777 9.969510 30 C 10.392744 9.845531 4.267536 11.713215 11.222279 31 C 11.731306 11.053830 5.696823 13.035218 12.418190 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576210 5.447885 5.721538 34 H 2.914149 4.171973 4.665153 4.198053 5.169110 35 H 4.575887 3.812390 4.067587 5.600032 4.977798 36 H 3.399733 2.967747 5.339086 4.184390 3.826428 37 H 4.577054 4.602295 4.331061 5.543171 5.560889 38 H 3.984040 2.882580 4.847208 5.034263 4.194022 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845286 2.167312 8.855233 3.403045 1.084565 42 H 3.320364 4.597806 7.070780 3.958584 5.097457 43 H 7.550587 8.273168 2.218366 8.902947 9.538851 44 H 5.463950 4.625816 7.983086 5.940669 5.159619 45 H 9.235518 9.481420 2.741141 10.607369 10.829533 46 H 7.247089 6.471931 2.660819 8.502543 7.838279 47 H 11.219615 11.088379 4.657048 12.587206 12.470977 48 H 9.670091 8.673520 4.626602 10.893241 10.000723 21 22 23 24 25 21 C 0.000000 22 C 6.829430 0.000000 23 C 4.713161 8.822863 0.000000 24 C 7.815458 2.537919 9.737219 0.000000 25 C 2.086972 7.640469 5.231008 7.968323 0.000000 26 C 8.917537 3.035366 11.051381 1.402877 9.143484 27 C 7.919640 3.766436 9.657661 1.403077 7.714488 28 C 9.954402 4.416508 12.138668 2.424502 9.966856 29 C 9.068090 4.950282 10.879326 2.424609 8.669217 30 C 10.025649 5.215754 12.064660 2.800011 9.754420 31 C 11.255649 6.621429 13.323850 4.229328 10.833247 32 H 4.794826 4.236005 4.840827 5.688540 5.922405 33 H 3.252651 3.763323 6.105228 4.577666 3.887588 34 H 2.649063 4.456842 5.153439 5.924503 4.131686 35 H 6.297635 4.863581 5.741087 4.854748 6.446502 36 H 5.964917 5.804038 4.338236 6.371786 6.410815 37 H 6.875216 4.702628 5.954685 5.379267 7.495093 38 H 3.676756 5.578002 5.087418 5.513403 3.139378 39 H 4.575441 7.201776 3.376996 7.304221 4.136881 40 H 4.611765 8.511836 2.163332 9.949846 5.906652 41 H 5.541813 9.383765 2.145451 9.744812 5.234351 42 H 1.080808 6.889370 4.799786 8.197955 3.146937 43 H 7.558629 1.081069 9.793958 2.946647 8.433479 44 H 3.131877 8.475289 5.779017 8.553487 1.081059 45 H 9.109946 2.745806 11.316193 2.163446 9.561132 46 H 7.254059 4.022266 8.733378 2.146481 6.938845 47 H 10.842975 5.084528 13.140596 3.409980 10.914710 48 H 9.361504 5.891437 11.013600 3.410166 8.730220 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812781 6.127527 8.077198 7.505797 8.383891 33 H 5.690310 4.832195 6.773162 6.067612 6.938390 34 H 6.973438 6.357890 8.186574 7.667414 8.495845 35 H 6.174802 4.652539 7.111894 5.832407 6.968712 36 H 7.656770 6.333040 8.709104 7.565825 8.673107 37 H 6.516041 5.584924 7.613697 6.829635 7.754285 38 H 6.856320 5.120982 7.694555 6.191353 7.408907 39 H 8.699059 6.870086 9.567971 7.933640 9.231419 40 H 11.135133 10.169969 12.358013 11.492373 12.525595 41 H 11.131712 9.360056 12.045603 10.422531 11.726639 42 H 9.235058 8.464904 10.355019 9.672260 10.556916 43 H 2.934249 4.309066 4.265955 5.311102 5.296443 44 H 9.730953 8.148912 10.445534 8.983910 10.106337 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250137 3.316146 0.000000 34 H 9.856614 2.587000 1.779317 0.000000 35 H 8.208814 3.061827 4.260695 4.715315 0.000000 36 H 9.947949 2.505961 4.735146 4.531408 1.776324 37 H 9.061608 2.488038 4.899694 4.856964 1.774671 38 H 8.570440 4.032744 2.550152 3.470676 3.470066 39 H 10.370783 4.283730 4.506146 4.628509 3.475041 40 H 13.874471 4.519463 6.127198 4.670324 6.485317 41 H 12.857264 5.782256 6.574380 6.174249 5.530608 42 H 11.835422 4.719743 3.649635 2.548350 6.702733 43 H 6.631409 5.175814 4.582209 5.222793 5.926080 44 H 11.089789 6.855887 4.776306 5.183149 7.044046 45 H 4.584501 6.847603 5.920708 7.007360 6.632526 46 H 4.601720 5.549497 4.321295 5.839606 3.811124 47 H 2.670963 8.961079 7.676632 9.038011 8.127306 48 H 2.672964 8.032904 6.545585 8.189652 6.060267 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812267 0.000000 39 H 3.088297 4.639655 2.414609 0.000000 40 H 5.007027 6.211945 6.009323 4.953640 0.000000 41 H 4.482189 6.253615 4.750750 2.505188 4.301125 42 H 6.199944 7.012996 4.499764 5.237893 4.202581 43 H 6.851013 5.680482 6.555428 8.257255 9.353652 44 H 7.085197 8.241496 3.659495 4.497564 6.696778 45 H 7.966018 6.713520 7.401188 9.220216 11.194671 46 H 5.503677 4.984925 4.189133 5.838894 9.392132 47 H 9.694879 8.521756 8.734318 10.631879 13.275108 48 H 7.813004 7.251690 6.267117 7.895848 11.816505 41 42 43 44 45 41 H 0.000000 42 H 6.004479 0.000000 43 H 10.426353 7.552415 0.000000 44 H 5.442952 4.163520 9.270925 0.000000 45 H 11.588509 9.305976 2.292159 10.230895 0.000000 46 H 8.328692 7.862783 4.770700 7.345274 4.296478 47 H 13.103764 11.198911 4.726708 11.402253 2.462742 48 H 10.348070 10.056305 6.330308 8.923070 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992810129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449326245 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2401. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3057 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2793. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1459 484. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000166 -0.000000969 -0.000000606 2 9 0.000000159 -0.000000191 0.000000180 3 9 -0.000000393 0.000000880 0.000000739 4 8 -0.000000225 0.000000415 0.000000201 5 7 0.000000224 -0.000000042 0.000000794 6 7 -0.000000267 -0.000000413 -0.000000285 7 7 0.000000194 0.000000259 0.000001213 8 7 0.000000399 0.000000283 0.000001541 9 7 -0.000000200 -0.000000230 -0.000000956 10 6 -0.000000108 0.000000129 0.000000236 11 6 0.000000049 -0.000000049 -0.000000116 12 6 0.000000255 -0.000000180 0.000000417 13 6 -0.000000196 0.000000315 0.000000313 14 6 -0.000000320 0.000000325 -0.000000507 15 6 0.000000127 -0.000000059 -0.000000592 16 6 0.000000205 0.000000196 0.000000335 17 6 -0.000000134 0.000000705 0.000000594 18 6 0.000000176 -0.000000516 -0.000000862 19 6 -0.000000017 0.000000328 0.000000581 20 6 -0.000000288 0.000000930 0.000000504 21 6 0.000000498 -0.000000273 0.000001084 22 6 0.000000237 -0.000000676 -0.000000606 23 6 -0.000000171 0.000000706 0.000000718 24 6 -0.000000002 -0.000000447 -0.000000754 25 6 0.000000155 0.000000169 0.000001171 26 6 0.000000155 -0.000000716 -0.000000916 27 6 -0.000000119 -0.000000090 -0.000000556 28 6 0.000000094 -0.000000711 -0.000000923 29 6 -0.000000298 -0.000000031 -0.000000651 30 6 -0.000000137 -0.000000356 -0.000000796 31 6 0.000000059 -0.000000176 -0.000000969 32 1 0.000000057 -0.000000170 -0.000000352 33 1 0.000000165 -0.000000278 0.000000331 34 1 0.000000344 -0.000000361 0.000000308 35 1 -0.000000404 0.000000410 -0.000000529 36 1 -0.000000359 0.000000472 -0.000000427 37 1 -0.000000343 0.000000181 -0.000000883 38 1 -0.000000047 0.000000359 0.000000444 39 1 -0.000000370 0.000000854 0.000000408 40 1 0.000000050 0.000000187 0.000000569 41 1 -0.000000479 0.000001201 0.000000657 42 1 0.000000469 -0.000000306 0.000001072 43 1 0.000000471 -0.000001067 -0.000000654 44 1 0.000000150 0.000000537 0.000001576 45 1 0.000000265 -0.000001028 -0.000000968 46 1 -0.000000155 0.000000140 -0.000000414 47 1 0.000000184 -0.000000905 -0.000001108 48 1 -0.000000276 0.000000259 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001576 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000052 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -2.32D-11 DEPred=-8.73D-12 R= 2.66D+00 Trust test= 2.66D+00 RLast= 9.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-4.23375154D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 -0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86159 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 -0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00527 D2 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 -0.00000 0.00000 -0.00001 -0.00001 -0.00481 D4 3.12487 -0.00000 0.00000 -0.00001 -0.00001 3.12486 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75877 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00001 0.00001 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00001 0.00001 -2.23445 D66 0.92455 -0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00001 0.00001 -0.14731 D68 3.01169 -0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 0.00001 0.00001 -3.12475 D87 3.12872 0.00000 0.00000 -0.00000 -0.00000 3.12872 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95824 0.00000 0.00000 0.00006 0.00006 -2.95818 D90 0.18621 0.00000 0.00000 0.00006 0.00006 0.18627 D91 0.20051 0.00000 0.00000 0.00007 0.00007 0.20058 D92 -2.93822 0.00000 0.00000 0.00007 0.00007 -2.93816 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01172 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.023941D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748110 -1.666343 2.622488 2 9 0 -3.555398 -0.966399 1.769300 3 9 0 -6.962338 -0.892116 -1.447327 4 8 0 -0.771059 0.250096 -1.225938 5 7 0 -2.107285 1.983599 0.748213 6 7 0 1.548475 -1.080830 0.259659 7 7 0 -1.831395 2.689219 -0.369681 8 7 0 -3.692632 3.487781 0.625256 9 7 0 8.589014 0.983242 -1.724628 10 6 0 -1.492579 -0.226756 -0.115882 11 6 0 -0.878227 -1.597557 0.293019 12 6 0 -1.353532 0.788756 1.046289 13 6 0 -2.971504 -0.419546 -0.464814 14 6 0 -0.803508 -2.546908 -0.904036 15 6 0 0.481440 -1.427268 0.908645 16 6 0 -3.932299 -0.775419 0.481629 17 6 0 -3.422678 -0.232989 -1.772409 18 6 0 2.645160 -0.978012 1.082928 19 6 0 -5.275447 -0.939930 0.183832 20 6 0 -4.760321 -0.388441 -2.123519 21 6 0 -3.225105 2.461888 1.316262 22 6 0 2.398286 -1.257582 2.404490 23 6 0 -5.667545 -0.739286 -1.133400 24 6 0 3.930254 -0.573915 0.500099 25 6 0 -2.810309 3.580029 -0.396385 26 6 0 5.129172 -0.655904 1.223934 27 6 0 3.962941 -0.088689 -0.815998 28 6 0 6.328595 -0.255264 0.657040 29 6 0 5.157626 0.313175 -1.393405 30 6 0 6.348404 0.233666 -0.657668 31 6 0 7.583532 0.646745 -1.246543 32 1 0 -1.543337 -2.020634 1.053531 33 1 0 -0.298603 1.051325 1.156138 34 1 0 -1.723739 0.385140 1.987494 35 1 0 -0.125571 -2.143530 -1.657487 36 1 0 -1.792204 -2.676848 -1.352147 37 1 0 -0.433344 -3.525593 -0.587612 38 1 0 -0.968632 1.203496 -1.299708 39 1 0 -2.689896 0.035156 -2.525502 40 1 0 -5.988764 -1.212161 0.953036 41 1 0 -5.102124 -0.241741 -3.142308 42 1 0 -3.647406 2.040635 2.217568 43 1 0 3.080208 -1.234536 3.243037 44 1 0 -2.879185 4.322338 -1.179279 45 1 0 5.130942 -1.048488 2.236078 46 1 0 3.033749 -0.030960 -1.373096 47 1 0 7.253824 -0.322713 1.220336 48 1 0 5.177830 0.690889 -2.410752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442751 0.000000 3 F 8.752933 4.686091 0.000000 4 O 4.559715 4.266598 6.299651 0.000000 5 N 4.998826 3.441241 6.054888 2.947509 0.000000 6 N 2.562494 5.323686 8.682359 3.059183 4.795205 7 N 5.880293 4.572852 6.349319 2.794067 1.350446 8 N 7.090425 4.600804 5.845518 4.737627 2.188837 9 N 9.348663 12.786531 15.666475 9.401976 11.023905 10 C 3.819918 2.890710 5.668661 1.407198 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595666 2.907152 6.364131 2.406750 1.443829 13 C 4.992141 2.373025 4.137077 2.422744 2.827263 14 C 3.952124 4.149413 6.400366 2.815654 4.995523 15 C 1.750866 4.153215 7.826036 2.989774 4.285003 16 C 5.223337 1.355221 3.593833 3.736430 3.318722 17 C 6.226162 3.619283 3.615152 2.750106 3.605143 18 C 2.538276 6.238442 9.935471 4.302285 5.609715 19 C 6.538958 2.339440 2.347034 4.867559 4.347735 20 C 7.382441 4.115813 2.357923 4.138550 4.572966 21 C 5.876645 3.473830 5.731813 4.168590 1.341998 22 C 1.713970 5.994549 10.128739 5.049539 5.792122 23 C 7.491780 3.597001 1.341043 4.996300 4.861072 24 C 3.977936 7.602625 11.069882 5.075484 6.561579 25 C 7.021421 5.090713 6.192246 3.991886 2.086369 26 C 4.708571 8.707215 12.385316 6.452552 7.717487 27 C 4.964607 7.998723 10.972958 4.763778 6.602180 28 C 6.082429 9.971768 13.471557 7.362478 8.728396 29 C 6.284085 9.357179 12.179867 5.931385 7.756016 30 C 6.762599 10.267211 13.381584 7.142125 8.748568 31 C 8.187965 11.652180 14.628423 8.364027 9.983896 32 H 2.799622 2.381623 6.073995 3.308868 4.055261 33 H 3.260600 3.879935 7.413525 2.557239 2.075299 34 H 3.274421 2.286754 6.393145 3.354398 2.058640 35 H 4.394225 4.989210 6.953531 2.516413 5.171825 36 H 4.824111 3.972143 5.470340 3.102526 5.121577 37 H 3.893249 4.674584 7.092396 3.844131 5.910813 38 H 5.154299 4.562742 6.351212 0.976446 2.469630 39 H 6.420030 4.494167 4.502894 2.327445 3.853969 40 H 6.955489 2.578363 2.609984 5.840425 5.031968 41 H 8.335923 5.200134 2.599297 4.761566 5.390487 42 H 5.764218 3.041655 5.746413 4.830852 2.129372 43 H 2.451575 6.802578 11.089162 6.083431 6.594743 44 H 7.967120 6.092793 6.628312 4.585795 3.127420 45 H 4.443003 8.699261 12.642759 6.964589 7.987442 46 H 4.885009 7.359794 10.033387 3.818011 5.915119 47 H 6.789381 10.842277 14.475494 8.408990 9.652582 48 H 7.107212 9.822867 12.280789 6.081723 8.045065 6 7 8 9 10 6 N 0.000000 7 N 5.102241 0.000000 8 N 6.962404 2.256502 0.000000 9 N 7.600459 10.645711 12.752784 0.000000 10 C 3.180957 2.946544 4.380331 10.280597 0.000000 11 C 2.481331 4.441188 5.821677 10.017987 1.556832 12 C 3.540591 2.417661 3.596303 10.323276 1.549594 13 C 4.625189 3.312600 4.120132 11.713263 1.531712 14 C 3.005894 5.362752 6.863180 10.067513 2.545410 15 C 1.296058 4.891706 6.454525 8.858749 2.527377 16 C 5.493763 4.140319 4.272346 12.835253 2.571047 17 C 5.436956 3.610973 4.434614 12.073203 2.543502 18 C 1.375158 5.966423 7.766619 6.859904 4.372918 19 C 6.825798 5.033746 4.722795 14.126716 3.861158 20 C 6.779369 4.596362 4.870403 13.425550 3.838605 21 C 6.037742 2.199206 1.322319 12.288482 3.504495 22 C 2.313810 6.415876 7.923599 7.771487 4.749075 23 C 7.357188 5.201342 4.986106 14.372409 4.327629 24 C 2.446966 6.678410 8.638369 5.392420 5.468736 25 C 6.415060 1.323830 1.353053 11.766567 4.038156 26 C 3.732529 7.885363 9.764874 4.832321 6.769554 27 C 2.823301 6.441297 8.571823 4.834790 5.501993 28 C 4.867136 8.735535 10.697494 3.509378 7.859325 29 C 4.207355 7.452517 9.616661 3.511854 6.793292 30 C 5.060504 8.545279 10.632852 2.592413 7.873153 31 C 6.455623 9.673750 11.778242 1.163095 9.187883 32 H 3.327577 4.928613 5.928366 10.927304 2.141986 33 H 2.959976 2.712982 4.211601 9.343083 2.162661 34 H 3.980184 3.297977 3.919007 10.976814 2.202735 35 H 2.758117 5.284292 7.046027 9.258791 2.814121 36 H 4.037986 5.455405 6.747177 11.013841 2.760630 37 H 3.259194 6.373848 7.828245 10.150140 3.496690 38 H 3.739732 1.953633 4.042724 9.569622 1.929141 39 H 5.192912 3.525427 4.780520 11.346985 2.703412 40 H 7.570204 5.852697 5.241099 14.983367 4.725387 41 H 7.517175 5.193809 5.485485 13.818744 4.710446 42 H 6.369783 3.226827 2.152147 12.899185 3.902477 43 H 3.357138 7.250617 8.661664 7.742298 5.762668 44 H 7.132246 2.102471 2.148144 11.956862 4.873165 45 H 4.091619 8.320732 10.051266 5.636788 7.076581 46 H 2.444208 5.663554 7.849786 5.658016 4.701762 47 H 5.835122 9.702633 11.605984 3.487271 8.848404 48 H 4.841724 7.568919 9.783917 3.491764 7.113568 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880422 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601158 4.884310 18 C 3.663611 4.371767 5.852718 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822766 20 C 4.729934 4.799968 2.439699 4.669313 6.144041 21 C 4.799371 2.524884 3.396941 5.990149 5.387965 22 C 3.912726 4.484233 6.145719 4.781233 2.437344 23 C 5.070392 5.069188 2.796047 5.194127 6.515619 24 C 4.920590 5.483939 6.970592 5.317217 3.576232 25 C 5.569167 3.463338 4.003407 6.467172 6.132841 26 C 6.151597 6.644099 8.278206 6.580338 4.721845 27 C 5.190714 5.701132 6.951211 5.363733 4.109383 28 C 7.339792 7.762510 9.368959 7.652156 5.968762 29 C 6.551827 6.969466 8.214738 6.629833 5.495024 30 C 7.515409 7.907680 9.344761 7.677378 6.295498 31 C 8.888673 9.227586 10.637522 8.981045 7.706236 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092649 3.454757 4.176904 2.610200 34 H 2.741756 1.088957 2.866750 4.219559 3.051484 35 H 2.160799 4.173319 3.534674 1.090872 2.732495 36 H 2.169515 4.237374 2.696946 1.093255 3.441233 37 H 2.165815 4.704253 4.013087 1.093147 2.734700 38 H 3.223484 2.413267 2.709762 3.774831 3.728330 39 H 3.727192 3.887348 2.128965 3.585340 4.897900 40 H 5.167373 5.049529 3.426717 5.667198 6.473931 41 H 5.610795 5.714737 3.426387 5.366727 6.999421 42 H 4.960714 2.863731 3.701960 6.235200 5.548604 43 H 4.950111 5.345789 7.143920 5.831277 3.498589 44 H 6.420019 4.446006 4.796295 7.181276 6.979340 45 H 6.339327 6.843937 8.563879 6.879192 4.850095 46 H 4.531415 5.076770 6.085971 4.612435 3.697336 47 H 8.283441 8.680566 10.363708 8.624419 6.868943 48 H 7.015924 7.390493 8.451709 6.966343 6.128707 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747344 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427625 0.000000 21 C 3.417147 4.103813 6.807889 4.130215 4.723702 22 C 6.633715 7.237395 1.373183 7.994899 8.514924 23 C 2.370803 2.388325 8.606402 1.388920 1.387978 24 C 7.865156 7.703644 1.467805 9.218401 9.079860 25 C 4.582543 4.099700 7.261283 5.181080 4.747031 26 C 9.092609 9.071442 2.508775 10.460334 10.444091 27 C 8.030582 7.448685 2.476562 9.331243 8.825801 28 C 10.275566 10.049380 3.777756 11.633851 11.432992 29 C 9.344920 8.606018 3.756577 10.625769 9.969504 30 C 10.392742 9.845529 4.267535 11.713213 11.222277 31 C 11.731303 11.053828 5.696823 13.035216 12.418189 32 H 2.754046 3.835822 4.316414 3.981575 4.806941 33 H 4.122584 4.470536 3.576215 5.447885 5.721538 34 H 2.914148 4.171972 4.665158 4.198052 5.169109 35 H 4.575885 3.812386 4.067586 5.600029 4.977793 36 H 3.399731 2.967745 5.339085 4.184387 3.826426 37 H 4.577054 4.602293 4.331058 5.543171 5.560887 38 H 3.984041 2.882581 4.847207 5.034265 4.194024 39 H 3.353123 1.084445 6.519976 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413616 41 H 3.845287 2.167312 8.855231 3.403045 1.084566 42 H 3.320362 4.597802 7.070786 3.958582 5.097453 43 H 7.550590 8.273169 2.218366 8.902949 9.538852 44 H 5.463953 4.625817 7.983086 5.940674 5.159623 45 H 9.235529 9.481425 2.741138 10.607377 10.829535 46 H 7.247071 6.471917 2.660820 8.502529 7.838269 47 H 11.219624 11.088384 4.657047 12.587213 12.470981 48 H 9.670076 8.673509 4.626602 10.893229 10.000715 21 22 23 24 25 21 C 0.000000 22 C 6.829438 0.000000 23 C 4.713160 8.822864 0.000000 24 C 7.815457 2.537918 9.737218 0.000000 25 C 2.086972 7.640474 5.231011 7.968319 0.000000 26 C 8.917572 3.035369 11.051383 1.402877 9.143518 27 C 7.919595 3.766430 9.657654 1.403077 7.714433 28 C 9.954429 4.416508 12.138671 2.424502 9.966882 29 C 9.068045 4.950276 10.879320 2.424609 8.669162 30 C 10.025639 5.215750 12.064658 2.800011 9.754406 31 C 11.255636 6.621425 13.323848 4.229327 10.833229 32 H 4.794828 4.236005 4.840827 5.688540 5.922407 33 H 3.252651 3.763329 6.105228 4.577666 3.887587 34 H 2.649064 4.456850 5.153438 5.924505 4.131686 35 H 6.297632 4.863581 5.741084 4.854749 6.446497 36 H 5.964916 5.804037 4.338233 6.371787 6.410813 37 H 6.875216 4.702625 5.954683 5.379267 7.495092 38 H 3.676753 5.578003 5.087420 5.513399 3.139375 39 H 4.575437 7.201777 3.376996 7.304219 4.136879 40 H 4.611766 8.511838 2.163332 9.949845 5.906657 41 H 5.541810 9.383766 2.145452 9.744810 5.234352 42 H 1.080808 6.889381 4.799782 8.197957 3.146937 43 H 7.558637 1.081069 9.793961 2.946644 8.433482 44 H 3.131877 8.475293 5.779022 8.553482 1.081059 45 H 9.110012 2.745813 11.316197 2.163445 9.561197 46 H 7.253977 4.022259 8.733367 2.146481 6.938747 47 H 10.843023 5.084530 13.140601 3.409980 10.914758 48 H 9.361430 5.891430 11.013591 3.410165 8.730130 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428707 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812775 6.127532 8.077194 7.505802 8.383892 33 H 5.690341 4.832155 6.773185 6.067576 6.938383 34 H 6.973463 6.357862 8.186593 7.667388 8.495841 35 H 6.174783 4.652570 7.111881 5.832436 6.968719 36 H 7.656752 6.333065 8.709092 7.565849 8.673113 37 H 6.516011 5.584961 7.613674 6.829670 7.754292 38 H 6.856336 5.120950 7.694567 6.191324 7.408900 39 H 8.699061 6.870079 9.567973 7.933634 9.231418 40 H 11.135138 10.169961 12.358017 11.492364 12.525593 41 H 11.131713 9.360051 12.045604 10.422527 11.726638 42 H 9.235094 8.464864 10.355047 9.672219 10.556909 43 H 2.934254 4.309055 4.265955 5.311090 5.296435 44 H 9.730986 8.148854 10.445559 8.983850 10.106320 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782893 0.000000 33 H 8.250128 3.316146 0.000000 34 H 9.856608 2.587002 1.779317 0.000000 35 H 8.208823 3.061826 4.260695 4.715315 0.000000 36 H 9.947957 2.505960 4.735146 4.531408 1.776323 37 H 9.061617 2.488039 4.899694 4.856967 1.774671 38 H 8.570432 4.032745 2.550152 3.470676 3.470063 39 H 10.370781 4.283730 4.506146 4.628508 3.475037 40 H 13.874469 4.519463 6.127197 4.670323 6.485314 41 H 12.857263 5.782256 6.574380 6.174248 5.530604 42 H 11.835411 4.719745 3.649636 2.548351 6.702731 43 H 6.631401 5.175815 4.582213 5.222800 5.926081 44 H 11.089767 6.855889 4.776305 5.183149 7.044041 45 H 4.584502 6.847591 5.920765 7.007406 6.632488 46 H 4.601720 5.549508 4.321220 5.839554 3.811186 47 H 2.670963 8.961072 7.676670 9.038043 8.127282 48 H 2.672963 8.032913 6.545528 8.189609 6.060313 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812265 0.000000 39 H 3.088297 4.639653 2.414610 0.000000 40 H 5.007024 6.211944 6.009324 4.953640 0.000000 41 H 4.482186 6.253612 4.750752 2.505188 4.301126 42 H 6.199942 7.012997 4.499762 5.237889 4.202580 43 H 6.851013 5.680481 6.555428 8.257255 9.353655 44 H 7.085196 8.241494 3.659493 4.497563 6.696784 45 H 7.965982 6.713461 7.401217 9.220219 11.194680 46 H 5.503725 4.984996 4.189071 5.838880 9.392117 47 H 9.694856 8.521718 8.734341 10.631883 13.275116 48 H 7.813044 7.251747 6.267071 7.895838 11.816492 41 42 43 44 45 41 H 0.000000 42 H 6.004474 0.000000 43 H 10.426353 7.552425 0.000000 44 H 5.442955 4.163520 9.270927 0.000000 45 H 11.588509 9.306042 2.292181 10.230961 0.000000 46 H 8.328684 7.862710 4.770686 7.345172 4.296477 47 H 13.103766 11.198960 4.726713 11.402303 2.462744 48 H 10.348064 10.056239 6.330293 8.922972 4.961920 46 47 48 46 H 0.000000 47 H 4.961859 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864514 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992879649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449395635 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 551. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3334 2810. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3342 2802. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000358 -0.000000445 -0.000000419 2 9 0.000000238 -0.000000230 0.000000364 3 9 -0.000000092 0.000000917 0.000000842 4 8 -0.000000027 0.000000315 0.000000221 5 7 0.000000274 -0.000000002 0.000000858 6 7 0.000000233 0.000000131 -0.000000716 7 7 0.000000087 0.000000149 0.000000669 8 7 0.000000265 -0.000000187 0.000001390 9 7 -0.000000142 -0.000000183 -0.000000949 10 6 0.000000076 0.000000141 0.000000050 11 6 -0.000000238 0.000000085 -0.000000451 12 6 0.000000209 -0.000000233 0.000000425 13 6 0.000000024 0.000000366 0.000000360 14 6 -0.000000294 0.000000228 -0.000000611 15 6 0.000000006 -0.000000661 -0.000000277 16 6 -0.000000193 0.000000113 0.000000450 17 6 -0.000000420 0.000000719 0.000000279 18 6 -0.000000050 -0.000000480 -0.000000374 19 6 -0.000000033 0.000000347 0.000000484 20 6 -0.000000345 0.000000882 0.000000707 21 6 0.000000257 0.000000073 0.000001244 22 6 0.000000328 -0.000001055 -0.000000715 23 6 -0.000000288 0.000000719 0.000000518 24 6 0.000000091 -0.000000429 -0.000000596 25 6 0.000000414 0.000000513 0.000001602 26 6 0.000000089 -0.000000755 -0.000000859 27 6 -0.000000136 -0.000000115 -0.000000591 28 6 0.000000067 -0.000000641 -0.000000905 29 6 -0.000000083 -0.000000039 -0.000000700 30 6 -0.000000031 -0.000000284 -0.000000858 31 6 -0.000000152 -0.000000313 -0.000000938 32 1 -0.000000046 -0.000000166 -0.000000234 33 1 0.000000378 -0.000000332 0.000000343 34 1 0.000000310 -0.000000459 0.000000432 35 1 -0.000000379 0.000000453 -0.000000524 36 1 -0.000000420 0.000000481 -0.000000438 37 1 -0.000000335 0.000000156 -0.000000802 38 1 -0.000000144 0.000000440 0.000000511 39 1 -0.000000333 0.000000859 0.000000409 40 1 0.000000053 0.000000193 0.000000537 41 1 -0.000000440 0.000001198 0.000000725 42 1 0.000000513 -0.000000331 0.000001069 43 1 0.000000260 -0.000001143 -0.000000879 44 1 0.000000191 0.000000492 0.000001549 45 1 0.000000245 -0.000000931 -0.000001060 46 1 -0.000000235 0.000000091 -0.000000448 47 1 0.000000162 -0.000000856 -0.000001127 48 1 -0.000000274 0.000000212 -0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001602 RMS 0.000000549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000066 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= -1.64D-11 DEPred=-2.02D-11 R= 8.09D-01 Trust test= 8.09D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-7.45696596D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94198 R17 2.92831 -0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 -0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 -0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D1 0.00527 -0.00000 0.00000 -0.00001 -0.00001 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D3 -0.00481 0.00000 0.00000 0.00001 0.00001 -0.00480 D4 3.12486 0.00000 0.00000 0.00001 0.00001 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75877 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01687 0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 -0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 -0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00001 0.00001 -0.00411 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 -0.00001 -0.00001 -3.12615 D24 -0.00321 -0.00000 0.00000 -0.00001 -0.00001 -0.00322 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00001 0.00001 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00001 -0.00001 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23445 -0.00000 0.00000 -0.00001 -0.00001 -2.23446 D66 0.92455 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14731 -0.00000 0.00000 -0.00001 -0.00001 -0.14732 D68 3.01169 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00001 -0.00001 0.00368 D86 -3.12475 -0.00000 0.00000 -0.00001 -0.00001 -3.12476 D87 3.12872 -0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95818 -0.00000 0.00000 -0.00007 -0.00007 -2.95825 D90 0.18627 -0.00000 0.00000 -0.00007 -0.00007 0.18620 D91 0.20058 -0.00000 0.00000 -0.00008 -0.00008 0.20050 D92 -2.93816 -0.00000 0.00000 -0.00008 -0.00008 -2.93824 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13129 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 -0.00000 0.00000 0.00001 0.00001 3.12315 D112 -0.01172 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.055255D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748105 -1.666346 2.622479 2 9 0 -3.555397 -0.966413 1.769292 3 9 0 -6.962339 -0.892101 -1.447333 4 8 0 -0.771058 0.250109 -1.225937 5 7 0 -2.107287 1.983592 0.748232 6 7 0 1.548476 -1.080827 0.259653 7 7 0 -1.831403 2.689222 -0.369659 8 7 0 -3.692637 3.487773 0.625293 9 7 0 8.589020 0.983220 -1.724635 10 6 0 -1.492579 -0.226753 -0.115885 11 6 0 -0.878226 -1.597557 0.293006 12 6 0 -1.353531 0.788748 1.046295 13 6 0 -2.971504 -0.419541 -0.464818 14 6 0 -0.803506 -2.546900 -0.904056 15 6 0 0.481441 -1.427272 0.908634 16 6 0 -3.932298 -0.775421 0.481623 17 6 0 -3.422678 -0.232973 -1.772411 18 6 0 2.645159 -0.978010 1.082925 19 6 0 -5.275447 -0.939930 0.183825 20 6 0 -4.760322 -0.388423 -2.123521 21 6 0 -3.225104 2.461876 1.316289 22 6 0 2.398282 -1.257588 2.404485 23 6 0 -5.667545 -0.739275 -1.133405 24 6 0 3.930254 -0.573913 0.500099 25 6 0 -2.810316 3.580033 -0.396348 26 6 0 5.129160 -0.655823 1.223963 27 6 0 3.962956 -0.088770 -0.816029 28 6 0 6.328584 -0.255188 0.657067 29 6 0 5.157642 0.313087 -1.393438 30 6 0 6.348407 0.233656 -0.657673 31 6 0 7.583537 0.646728 -1.246550 32 1 0 -1.543337 -2.020640 1.053513 33 1 0 -0.298602 1.051317 1.156145 34 1 0 -1.723736 0.385122 1.987498 35 1 0 -0.125567 -2.143517 -1.657503 36 1 0 -1.792200 -2.676836 -1.352170 37 1 0 -0.433343 -3.525588 -0.587637 38 1 0 -0.968635 1.203508 -1.299699 39 1 0 -2.689897 0.035178 -2.525503 40 1 0 -5.988764 -1.212167 0.953026 41 1 0 -5.102126 -0.241714 -3.142309 42 1 0 -3.647401 2.040614 2.217593 43 1 0 3.080201 -1.234553 3.243035 44 1 0 -2.879196 4.322347 -1.179236 45 1 0 5.130921 -1.048334 2.236134 46 1 0 3.033773 -0.031099 -1.373148 47 1 0 7.253803 -0.322574 1.220387 48 1 0 5.177856 0.690735 -2.410809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442742 0.000000 3 F 8.752929 4.686091 0.000000 4 O 4.559710 4.266599 6.299652 0.000000 5 N 4.998811 3.441238 6.054886 2.947510 0.000000 6 N 2.562493 5.323685 8.682361 3.059184 4.795204 7 N 5.880282 4.572847 6.349311 2.794068 1.350446 8 N 7.090407 4.600798 5.845513 4.737630 2.188836 9 N 9.348666 12.786534 15.666477 9.401979 11.023920 10 C 3.819912 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813457 12 C 3.595652 2.907152 6.364131 2.406750 1.443829 13 C 4.992135 2.373026 4.137077 2.422745 2.827262 14 C 3.952129 4.149414 6.400370 2.815656 4.995524 15 C 1.750865 4.153213 7.826036 2.989774 4.285001 16 C 5.223330 1.355221 3.593832 3.736430 3.318720 17 C 6.226158 3.619283 3.615152 2.750108 3.605143 18 C 2.538276 6.238439 9.935471 4.302285 5.609710 19 C 6.538952 2.339440 2.347033 4.867560 4.347732 20 C 7.382437 4.115813 2.357923 4.138551 4.572966 21 C 5.876626 3.473826 5.731814 4.168593 1.341998 22 C 1.713969 5.994543 10.128736 5.049537 5.792114 23 C 7.491775 3.597001 1.341043 4.996302 4.861070 24 C 3.977937 7.602623 11.069883 5.075484 6.561578 25 C 7.021407 5.090708 6.192241 3.991890 2.086369 26 C 4.708572 8.707203 12.385313 6.452541 7.717448 27 C 4.964609 7.998735 10.972964 4.763795 6.602230 28 C 6.082430 9.971758 13.471554 7.362468 8.728366 29 C 6.284088 9.357191 12.179873 5.931400 7.756064 30 C 6.762602 10.267213 13.381586 7.142127 8.748578 31 C 8.187968 11.652183 14.628424 8.364029 9.983908 32 H 2.799622 2.381621 6.073994 3.308868 4.055257 33 H 3.260586 3.879935 7.413525 2.557237 2.075300 34 H 3.274403 2.286754 6.393146 3.354397 2.058640 35 H 4.394228 4.989212 6.953536 2.516417 5.171828 36 H 4.824114 3.972145 5.470344 3.102526 5.121578 37 H 3.893257 4.674582 7.092398 3.844133 5.910812 38 H 5.154293 4.562741 6.351210 0.976446 2.469632 39 H 6.420027 4.494167 4.502894 2.327447 3.853971 40 H 6.955483 2.578364 2.609983 5.840426 5.031965 41 H 8.335920 5.200134 2.599296 4.761567 5.390487 42 H 5.764196 3.041652 5.746417 4.830855 2.129372 43 H 2.451573 6.802572 11.089158 6.083430 6.594736 44 H 7.967107 6.092787 6.628303 4.585799 3.127419 45 H 4.443004 8.699240 12.642756 6.964571 7.987371 46 H 4.885012 7.359817 10.033398 3.818047 5.915212 47 H 6.789381 10.842261 14.475489 8.408975 9.652530 48 H 7.107216 9.822886 12.280798 6.081748 8.045144 6 7 8 9 10 6 N 0.000000 7 N 5.102243 0.000000 8 N 6.962403 2.256502 0.000000 9 N 7.600457 10.645733 12.752805 0.000000 10 C 3.180957 2.946542 4.380331 10.280600 0.000000 11 C 2.481332 4.441187 5.821675 10.017985 1.556831 12 C 3.540588 2.417661 3.596302 10.323284 1.549594 13 C 4.625190 3.312596 4.120131 11.713266 1.531712 14 C 3.005896 5.362753 6.863182 10.067504 2.545411 15 C 1.296058 4.891707 6.454523 8.858749 2.527377 16 C 5.493763 4.140313 4.272342 12.835256 2.571047 17 C 5.436959 3.610968 4.434615 12.073206 2.543502 18 C 1.375158 5.966422 7.766614 6.859906 4.372917 19 C 6.825799 5.033739 4.722789 14.126718 3.861158 20 C 6.779372 4.596356 4.870403 13.425552 3.838605 21 C 6.037739 2.199207 1.322319 12.288498 3.504496 22 C 2.313810 6.415873 7.923589 7.771492 4.749072 23 C 7.357190 5.201335 4.986102 14.372411 4.327629 24 C 2.446966 6.678414 8.638369 5.392421 5.468735 25 C 6.415062 1.323830 1.353053 11.766590 4.038157 26 C 3.732535 7.885328 9.764829 4.832321 6.769543 27 C 2.823292 6.441357 8.571882 4.834791 5.502008 28 C 4.867139 8.735508 10.697459 3.509378 7.859316 29 C 4.207349 7.452576 9.616721 3.511855 6.793306 30 C 5.060503 8.545294 10.632866 2.592413 7.873155 31 C 6.455621 9.673769 11.778260 1.163095 9.187885 32 H 3.327578 4.928610 5.928362 10.927303 2.141985 33 H 2.959972 2.712985 4.211601 9.343092 2.162661 34 H 3.980179 3.297977 3.919007 10.976820 2.202735 35 H 2.758118 5.284296 7.046032 9.258780 2.814124 36 H 4.037987 5.455404 6.747178 11.013831 2.760630 37 H 3.259197 6.373848 7.828245 10.150130 3.496690 38 H 3.739734 1.953635 4.042728 9.569632 1.929140 39 H 5.192915 3.525425 4.780524 11.346989 2.703412 40 H 7.570205 5.852689 5.241091 14.983370 4.725388 41 H 7.517178 5.193804 5.485486 13.818746 4.710446 42 H 6.369778 3.226828 2.152147 12.899196 3.902478 43 H 3.357138 7.250615 8.661655 7.742309 5.762666 44 H 7.132249 2.102471 2.148145 11.956890 4.873165 45 H 4.091631 8.320664 10.051182 5.636786 7.076563 46 H 2.444192 5.663662 7.849892 5.658017 4.701792 47 H 5.835127 9.702584 11.605922 3.487270 8.848389 48 H 4.841715 7.569013 9.784016 3.491765 7.113590 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529638 3.902941 3.069007 0.000000 15 C 1.502228 2.880419 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853257 4.482001 17 C 3.549968 3.642855 1.395767 3.601162 4.884311 18 C 3.663612 4.371761 5.852717 4.278176 2.216729 19 C 4.447465 4.371912 2.449428 4.874843 5.822766 20 C 4.729934 4.799968 2.439699 4.669316 6.144042 21 C 4.799369 2.524884 3.396943 5.990151 5.387961 22 C 3.912727 4.484225 6.145716 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194131 6.515619 24 C 4.920591 5.483936 6.970592 5.317218 3.576232 25 C 5.569167 3.463338 4.003406 6.467176 6.132841 26 C 6.151604 6.644067 8.278198 6.580361 4.721849 27 C 5.190707 5.701168 6.951222 5.363703 4.109379 28 C 7.339796 7.762486 9.368953 7.652173 5.968765 29 C 6.551821 6.969499 8.214748 6.629804 5.495020 30 C 7.515408 7.907685 9.344763 7.677373 6.295498 31 C 8.888671 9.227593 10.637524 8.981038 7.706235 32 H 1.095328 2.815802 2.628404 2.157864 2.114900 33 H 2.845612 1.092650 3.454757 4.176903 2.610197 34 H 2.741753 1.088957 2.866751 4.219557 3.051478 35 H 2.160799 4.173320 3.534678 1.090872 2.732495 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704251 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709760 3.774833 3.728332 39 H 3.727192 3.887349 2.128965 3.585343 4.897901 40 H 5.167373 5.049529 3.426718 5.667201 6.473931 41 H 5.610796 5.714737 3.426387 5.366731 6.999422 42 H 4.960712 2.863730 3.701963 6.235200 5.548598 43 H 4.950110 5.345783 7.143917 5.831277 3.498589 44 H 6.420019 4.446006 4.796292 7.181279 6.979341 45 H 6.339341 6.843881 8.563867 6.879238 4.850105 46 H 4.531401 5.076838 6.085992 4.612376 3.697327 47 H 8.283448 8.680526 10.363697 8.624448 6.868948 48 H 7.015912 7.390548 8.451726 6.966296 6.128701 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971563 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417145 4.103817 6.807882 4.130213 4.723705 22 C 6.633712 7.237394 1.373183 7.994896 8.514922 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865155 7.703645 1.467805 9.218401 9.079862 25 C 4.582538 4.099701 7.261281 5.181075 4.747029 26 C 9.092601 9.071438 2.508776 10.460327 10.444089 27 C 8.030593 7.448694 2.476563 9.331252 8.825809 28 C 10.275560 10.049377 3.777757 11.633846 11.432990 29 C 9.344930 8.606027 3.756578 10.625778 9.969511 30 C 10.392744 9.845532 4.267536 11.713215 11.222279 31 C 11.731306 11.053831 5.696824 13.035218 12.418191 32 H 2.754045 3.835821 4.316415 3.981574 4.806940 33 H 4.122584 4.470536 3.576207 5.447885 5.721538 34 H 2.914149 4.171973 4.665149 4.198053 5.169111 35 H 4.575888 3.812391 4.067588 5.600034 4.977799 36 H 3.399734 2.967747 5.339087 4.184391 3.826429 37 H 4.577054 4.602296 4.331063 5.543171 5.560889 38 H 3.984040 2.882580 4.847207 5.034263 4.194022 39 H 3.353124 1.084445 6.519978 3.869930 2.151205 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845286 2.167312 8.855233 3.403045 1.084565 42 H 3.320363 4.597807 7.070776 3.958584 5.097459 43 H 7.550586 8.273167 2.218366 8.902945 9.538850 44 H 5.463948 4.625816 7.983086 5.940666 5.159618 45 H 9.235515 9.481420 2.741141 10.607367 10.829532 46 H 7.247092 6.471934 2.660819 8.502545 7.838281 47 H 11.219612 11.088378 4.657048 12.587204 12.470976 48 H 9.670093 8.673522 4.626602 10.893243 10.000725 21 22 23 24 25 21 C 0.000000 22 C 6.829426 0.000000 23 C 4.713161 8.822862 0.000000 24 C 7.815455 2.537919 9.737219 0.000000 25 C 2.086972 7.640467 5.231007 7.968323 0.000000 26 C 8.917528 3.035366 11.051380 1.402877 9.143476 27 C 7.919645 3.766437 9.657662 1.403077 7.714496 28 C 9.954395 4.416508 12.138668 2.424502 9.966850 29 C 9.068095 4.950283 10.879327 2.424610 8.669226 30 C 10.025648 5.215755 12.064660 2.800012 9.754421 31 C 11.255649 6.621430 13.323850 4.229328 10.833249 32 H 4.794824 4.236005 4.840827 5.688540 5.922404 33 H 3.252651 3.763321 6.105228 4.577663 3.887588 34 H 2.649063 4.456838 5.153440 5.924500 4.131686 35 H 6.297636 4.863582 5.741089 4.854748 6.446504 36 H 5.964918 5.804039 4.338237 6.371787 6.410816 37 H 6.875215 4.702629 5.954685 5.379269 7.495094 38 H 3.676757 5.578002 5.087418 5.513402 3.139379 39 H 4.575442 7.201777 3.376996 7.304222 4.136882 40 H 4.611763 8.511835 2.163332 9.949845 5.906650 41 H 5.541814 9.383765 2.145451 9.744813 5.234352 42 H 1.080808 6.889366 4.799787 8.197951 3.146937 43 H 7.558625 1.081069 9.793957 2.946648 8.433477 44 H 3.131877 8.475288 5.779015 8.553487 1.081059 45 H 9.109932 2.745805 11.316192 2.163446 9.561119 46 H 7.254071 4.022267 8.733380 2.146481 6.938860 47 H 10.842964 5.084528 13.140594 3.409980 10.914699 48 H 9.361514 5.891439 11.013602 3.410166 8.730234 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718069 3.719531 2.451962 2.453132 1.429318 32 H 6.812782 6.127526 8.077198 7.505796 8.383891 33 H 5.690301 4.832199 6.773155 6.067615 6.938389 34 H 6.973430 6.357892 8.186568 7.667416 8.495843 35 H 6.174806 4.652535 7.111897 5.832403 6.968712 36 H 7.656774 6.333037 8.709107 7.565821 8.673106 37 H 6.516048 5.584919 7.613702 6.829631 7.754286 38 H 6.856317 5.120986 7.694552 6.191357 7.408907 39 H 8.699059 6.870088 9.567971 7.933642 9.231420 40 H 11.135131 10.169970 12.358012 11.492374 12.525595 41 H 11.131712 9.360057 12.045604 10.422533 11.726640 42 H 9.235048 8.464908 10.355010 9.672264 10.556914 43 H 2.934248 4.309068 4.265955 5.311104 5.296444 44 H 9.730946 8.148921 10.445528 8.983920 10.106339 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250136 3.316145 0.000000 34 H 9.856613 2.586999 1.779317 0.000000 35 H 8.208814 3.061827 4.260695 4.715314 0.000000 36 H 9.947948 2.505961 4.735146 4.531408 1.776324 37 H 9.061608 2.488037 4.899693 4.856963 1.774671 38 H 8.570441 4.032744 2.550152 3.470676 3.470067 39 H 10.370784 4.283730 4.506147 4.628509 3.475043 40 H 13.874471 4.519463 6.127198 4.670324 6.485319 41 H 12.857265 5.782256 6.574380 6.174250 5.530610 42 H 11.835420 4.719741 3.649635 2.548350 6.702734 43 H 6.631411 5.175813 4.582208 5.222790 5.926081 44 H 11.089792 6.855886 4.776307 5.183149 7.044048 45 H 4.584501 6.847605 5.920696 7.007349 6.632534 46 H 4.601720 5.549495 4.321304 5.839612 3.811114 47 H 2.670963 8.961080 7.676622 9.038003 8.127311 48 H 2.672964 8.032903 6.545592 8.189656 6.060260 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812267 0.000000 39 H 3.088298 4.639656 2.414609 0.000000 40 H 5.007028 6.211945 6.009322 4.953640 0.000000 41 H 4.482189 6.253616 4.750750 2.505188 4.301125 42 H 6.199945 7.012995 4.499765 5.237895 4.202581 43 H 6.851013 5.680482 6.555429 8.257256 9.353650 44 H 7.085198 8.241497 3.659497 4.497565 6.696775 45 H 7.966025 6.713532 7.401182 9.220216 11.194668 46 H 5.503670 4.984914 4.189142 5.838896 9.392134 47 H 9.694884 8.521764 8.734314 10.631879 13.275106 48 H 7.812998 7.251682 6.267125 7.895850 11.816506 41 42 43 44 45 41 H 0.000000 42 H 6.004482 0.000000 43 H 10.426352 7.552410 0.000000 44 H 5.442952 4.163520 9.270925 0.000000 45 H 11.588509 9.305960 2.292156 10.230883 0.000000 46 H 8.328693 7.862793 4.770702 7.345291 4.296478 47 H 13.103764 11.198899 4.726707 11.402243 2.462742 48 H 10.348071 10.056314 6.330311 8.923086 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631488 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4994269431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450785482 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000001 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 436. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 436. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2337 2229. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000273 -0.000001240 -0.000000621 2 9 0.000000157 -0.000000202 0.000000251 3 9 -0.000000370 0.000000880 0.000000740 4 8 -0.000000273 0.000000396 0.000000130 5 7 0.000000352 -0.000000200 0.000000805 6 7 -0.000000098 -0.000000584 -0.000000353 7 7 0.000000309 0.000000417 0.000001380 8 7 0.000000629 0.000000530 0.000001551 9 7 -0.000000154 -0.000000227 -0.000000996 10 6 -0.000000078 0.000000143 0.000000288 11 6 0.000000066 -0.000000162 -0.000000188 12 6 0.000000200 -0.000000093 0.000000396 13 6 -0.000000114 0.000000304 0.000000329 14 6 -0.000000334 0.000000336 -0.000000441 15 6 -0.000000083 0.000000222 -0.000000484 16 6 0.000000139 0.000000181 0.000000313 17 6 -0.000000167 0.000000712 0.000000512 18 6 0.000000258 -0.000000565 -0.000000735 19 6 -0.000000064 0.000000338 0.000000508 20 6 -0.000000336 0.000000916 0.000000532 21 6 0.000000411 -0.000000266 0.000000933 22 6 0.000000151 -0.000000467 -0.000000685 23 6 -0.000000129 0.000000713 0.000000756 24 6 -0.000000025 -0.000000483 -0.000000826 25 6 -0.000000179 -0.000000040 0.000001073 26 6 0.000000166 -0.000000678 -0.000000963 27 6 -0.000000061 -0.000000084 -0.000000538 28 6 0.000000108 -0.000000691 -0.000001040 29 6 -0.000000255 -0.000000027 -0.000000575 30 6 -0.000000102 -0.000000368 -0.000000812 31 6 -0.000000144 -0.000000214 -0.000000839 32 1 0.000000047 -0.000000201 -0.000000328 33 1 0.000000163 -0.000000255 0.000000324 34 1 0.000000327 -0.000000371 0.000000333 35 1 -0.000000376 0.000000438 -0.000000557 36 1 -0.000000370 0.000000483 -0.000000426 37 1 -0.000000342 0.000000189 -0.000000893 38 1 -0.000000043 0.000000390 0.000000433 39 1 -0.000000341 0.000000860 0.000000411 40 1 0.000000076 0.000000188 0.000000579 41 1 -0.000000467 0.000001203 0.000000660 42 1 0.000000444 -0.000000341 0.000001120 43 1 0.000000469 -0.000001049 -0.000000673 44 1 0.000000157 0.000000520 0.000001610 45 1 0.000000267 -0.000001040 -0.000000938 46 1 -0.000000137 0.000000145 -0.000000420 47 1 0.000000157 -0.000000902 -0.000001106 48 1 -0.000000288 0.000000242 -0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001610 RMS 0.000000554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000069 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= -6.82D-12 DEPred=-3.06D-11 R= 2.23D-01 Trust test= 2.23D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.08165355D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Quartic linear search produced a step of -0.41900. Iteration 1 RMS(Cart)= 0.00001512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 -0.00000 0.00000 3.23893 R3 2.56100 -0.00000 -0.00000 0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 -0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 -0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 -0.00000 0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 0.00000 -0.00000 2.44919 R11 2.59867 -0.00000 -0.00000 0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 -0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 -0.00000 0.00000 -0.00000 2.19793 R16 2.94198 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 -0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 -0.00000 0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 -0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 -0.00000 0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 -0.00000 0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 -0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 -0.00000 0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 -0.00000 0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 -0.00000 0.00000 -0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 -0.00000 0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 -0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 -0.00000 0.00000 -0.00000 2.04930 R32 2.59494 0.00000 -0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 -0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 -0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 -0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 0.00000 2.04292 R40 2.65105 0.00000 -0.00000 0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 -0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 -0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 -0.00000 0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 0.00000 2.64938 R50 2.05109 -0.00000 -0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 0.00000 2.70102 A1 1.56037 -0.00000 -0.00000 -0.00000 -0.00000 1.56037 A2 1.86159 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 -0.00000 0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 -0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 -0.00000 0.00000 0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 -0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 -0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 -0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 -0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 -0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 -0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88477 -0.00000 0.00000 -0.00000 0.00000 1.88477 A21 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 -0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 -0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 -0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 0.00000 2.03434 A30 1.91917 0.00000 -0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 -0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 -0.00000 0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 -0.00000 0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 -0.00000 0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 0.00000 0.00000 -0.00000 0.00000 2.15579 A42 2.13190 -0.00000 -0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 -0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 -0.00000 0.00000 2.07270 A47 2.20881 0.00000 -0.00000 0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 -0.00000 0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 -0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 -0.00000 0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 -0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 0.00000 2.14068 A56 2.21432 -0.00000 -0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 -0.00000 -0.00000 0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 -0.00000 0.00000 2.11033 A59 2.25076 -0.00000 -0.00000 0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 0.00000 2.06930 A61 2.08622 -0.00000 -0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 -0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 -0.00000 0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 0.00000 2.07634 A66 2.00544 -0.00000 -0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 -0.00000 0.00000 2.12206 A68 2.15565 -0.00000 -0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 -0.00000 0.00000 -0.00000 2.10797 A70 2.09853 0.00000 -0.00000 0.00000 -0.00000 2.09853 A71 2.07660 -0.00000 0.00000 -0.00000 0.00000 2.07661 A72 2.10711 0.00000 -0.00000 0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 -0.00000 0.00000 2.07157 A74 2.10450 -0.00000 -0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 -0.00000 0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 -0.00000 0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 0.00000 2.09392 A82 2.09330 -0.00000 -0.00000 0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 -0.00000 0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00001 0.00527 D2 -3.12072 0.00000 -0.00000 0.00000 -0.00000 -3.12072 D3 -0.00480 -0.00000 -0.00000 -0.00000 -0.00001 -0.00481 D4 3.12487 -0.00000 -0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 -0.00000 0.00000 -2.84285 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 -0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 -0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 -0.00000 -0.00000 -0.00000 -0.00000 -1.01686 D11 1.05958 -0.00000 -0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 -0.00000 -0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 -0.00000 -0.00000 -0.00000 1.93617 D14 -2.27056 0.00000 -0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 -0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 -0.00000 -0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 -0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00411 -0.00000 -0.00000 -0.00000 -0.00001 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 -0.00000 0.00000 0.00000 0.00028 D23 -3.12615 0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00322 0.00000 0.00000 0.00000 0.00001 -0.00321 D25 3.13082 -0.00000 -0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 -0.00000 -0.00001 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 -0.00000 0.00000 0.00000 1.23793 D32 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 -0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 -0.00000 0.00000 -0.00000 -0.83182 D35 1.21861 0.00000 -0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 -0.00000 0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 -0.00000 0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 -0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 -0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 -0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 -0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 -0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 -0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 -0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 -0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 -0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 0.00000 -0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 -0.00000 0.00000 -0.00000 -3.04497 D49 0.08918 -0.00000 -0.00000 0.00000 -0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 -0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 -0.00000 0.00000 -0.00000 2.19176 D54 1.11657 0.00000 -0.00000 0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 -0.00000 0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 -0.00000 0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 -0.00000 0.00000 -0.00000 -1.04854 D58 3.13723 -0.00000 -0.00000 0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 -0.00000 0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 -0.00000 0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 -0.00000 0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 -0.00000 0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00001 1.88658 D64 -1.23761 0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00001 -2.23445 D66 0.92455 -0.00000 -0.00000 -0.00000 -0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00000 0.00001 -0.14731 D68 3.01169 -0.00000 -0.00000 -0.00000 -0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 -0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 -0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 -0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 -0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 -0.00000 0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 -0.00000 0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 -0.00000 0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 -0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 -0.00000 0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 -0.00000 0.00000 -0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00001 0.00368 D86 -3.12476 0.00000 0.00000 -0.00000 0.00000 -3.12476 D87 3.12872 0.00000 -0.00000 0.00000 0.00000 3.12872 D88 0.00027 -0.00000 0.00000 -0.00000 0.00000 0.00028 D89 -2.95825 0.00000 0.00003 -0.00001 0.00002 -2.95823 D90 0.18620 0.00000 0.00003 -0.00001 0.00002 0.18622 D91 0.20050 0.00000 0.00003 -0.00001 0.00002 0.20053 D92 -2.93824 0.00000 0.00003 -0.00001 0.00003 -2.93821 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 -0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 -0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 -0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 -0.00000 0.00000 -3.11829 D105 3.13129 -0.00000 -0.00000 0.00000 -0.00000 3.13128 D106 -0.00706 -0.00000 -0.00000 0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 -0.00000 0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 -0.00000 0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 -0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 0.00000 -0.00000 0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 -0.00000 0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 -0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 -0.00000 0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 -0.00000 0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 -0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 -0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 -0.00000 0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.195916D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666352 2.622481 2 9 0 -3.555398 -0.966408 1.769296 3 9 0 -6.962339 -0.892108 -1.447330 4 8 0 -0.771059 0.250105 -1.225937 5 7 0 -2.107287 1.983596 0.748225 6 7 0 1.548476 -1.080828 0.259655 7 7 0 -1.831399 2.689222 -0.369667 8 7 0 -3.692634 3.487778 0.625279 9 7 0 8.589018 0.983229 -1.724632 10 6 0 -1.492579 -0.226753 -0.115883 11 6 0 -0.878226 -1.597557 0.293010 12 6 0 -1.353531 0.788752 1.046293 13 6 0 -2.971504 -0.419543 -0.464816 14 6 0 -0.803507 -2.546901 -0.904049 15 6 0 0.481441 -1.427270 0.908638 16 6 0 -3.932299 -0.775420 0.481626 17 6 0 -3.422679 -0.232979 -1.772409 18 6 0 2.645159 -0.978012 1.082926 19 6 0 -5.275447 -0.939930 0.183828 20 6 0 -4.760322 -0.388430 -2.123520 21 6 0 -3.225105 2.461882 1.316278 22 6 0 2.398285 -1.257590 2.404486 23 6 0 -5.667545 -0.739279 -1.133403 24 6 0 3.930254 -0.573915 0.500099 25 6 0 -2.810313 3.580032 -0.396363 26 6 0 5.129164 -0.655850 1.223953 27 6 0 3.962951 -0.088744 -0.816018 28 6 0 6.328588 -0.255213 0.657059 29 6 0 5.157637 0.313117 -1.393426 30 6 0 6.348406 0.233660 -0.657671 31 6 0 7.583535 0.646735 -1.246547 32 1 0 -1.543337 -2.020638 1.053519 33 1 0 -0.298603 1.051321 1.156143 34 1 0 -1.723737 0.385130 1.987497 35 1 0 -0.125568 -2.143519 -1.657498 36 1 0 -1.792202 -2.676838 -1.352163 37 1 0 -0.433343 -3.525589 -0.587630 38 1 0 -0.968634 1.203504 -1.299702 39 1 0 -2.689897 0.035170 -2.525502 40 1 0 -5.988764 -1.212165 0.953030 41 1 0 -5.102126 -0.241724 -3.142308 42 1 0 -3.647404 2.040623 2.217583 43 1 0 3.080205 -1.234553 3.243035 44 1 0 -2.879191 4.322344 -1.179253 45 1 0 5.130929 -1.048386 2.236116 46 1 0 3.033765 -0.031054 -1.373131 47 1 0 7.253810 -0.322619 1.220370 48 1 0 5.177847 0.690787 -2.410790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442748 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559715 4.266599 6.299651 0.000000 5 N 4.998824 3.441240 6.054887 2.947509 0.000000 6 N 2.562493 5.323686 8.682360 3.059185 4.795205 7 N 5.880292 4.572850 6.349316 2.794067 1.350446 8 N 7.090421 4.600802 5.845517 4.737629 2.188837 9 N 9.348665 12.786534 15.666476 9.401979 11.023914 10 C 3.819917 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121701 6.367328 2.394272 3.813458 12 C 3.595664 2.907152 6.364131 2.406750 1.443829 13 C 4.992140 2.373026 4.137077 2.422745 2.827263 14 C 3.952125 4.149415 6.400368 2.815654 4.995524 15 C 1.750866 4.153214 7.826036 2.989775 4.285003 16 C 5.223335 1.355221 3.593833 3.736430 3.318722 17 C 6.226161 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238441 9.935472 4.302287 5.609714 19 C 6.538956 2.339440 2.347033 4.867559 4.347734 20 C 7.382440 4.115813 2.357923 4.138550 4.572966 21 C 5.876641 3.473829 5.731814 4.168592 1.341998 22 C 1.713969 5.994546 10.128738 5.049540 5.792120 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602624 11.069883 5.075486 6.561579 25 C 7.021419 5.090711 6.192243 3.991887 2.086369 26 C 4.708572 8.707207 12.385315 6.452546 7.717462 27 C 4.964609 7.998732 10.972962 4.763791 6.602214 28 C 6.082430 9.971762 13.471556 7.362473 8.728376 29 C 6.284087 9.357188 12.179872 5.931396 7.756048 30 C 6.762601 10.267212 13.381586 7.142127 8.748574 31 C 8.187967 11.652182 14.628424 8.364029 9.983903 32 H 2.799622 2.381623 6.073994 3.308868 4.055260 33 H 3.260598 3.879935 7.413525 2.557238 2.075300 34 H 3.274417 2.286754 6.393146 3.354398 2.058640 35 H 4.394226 4.989212 6.953534 2.516414 5.171827 36 H 4.824111 3.972145 5.470342 3.102525 5.121577 37 H 3.893251 4.674583 7.092396 3.844132 5.910813 38 H 5.154300 4.562742 6.351210 0.976446 2.469631 39 H 6.420030 4.494167 4.502894 2.327446 3.853970 40 H 6.955487 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599296 4.761566 5.390488 42 H 5.764212 3.041655 5.746416 4.830854 2.129372 43 H 2.451573 6.802575 11.089160 6.083433 6.594742 44 H 7.967118 6.092790 6.628307 4.585797 3.127419 45 H 4.443003 8.699248 12.642758 6.964578 7.987396 46 H 4.885012 7.359810 10.033395 3.818037 5.915182 47 H 6.789381 10.842267 14.475491 8.408981 9.652548 48 H 7.107215 9.822880 12.280795 6.081740 8.045117 6 7 8 9 10 6 N 0.000000 7 N 5.102243 0.000000 8 N 6.962404 2.256502 0.000000 9 N 7.600457 10.645724 12.752796 0.000000 10 C 3.180957 2.946543 4.380332 10.280599 0.000000 11 C 2.481331 4.441188 5.821677 10.017986 1.556832 12 C 3.540590 2.417661 3.596303 10.323281 1.549594 13 C 4.625190 3.312599 4.120132 11.713265 1.531712 14 C 3.005895 5.362753 6.863181 10.067507 2.545410 15 C 1.296058 4.891707 6.454525 8.858749 2.527378 16 C 5.493763 4.140317 4.272345 12.835255 2.571047 17 C 5.436958 3.610971 4.434615 12.073205 2.543502 18 C 1.375158 5.966424 7.766618 6.859905 4.372918 19 C 6.825799 5.033743 4.722793 14.126718 3.861158 20 C 6.779371 4.596360 4.870404 13.425551 3.838605 21 C 6.037741 2.199207 1.322319 12.288492 3.504496 22 C 2.313810 6.415876 7.923596 7.771490 4.749074 23 C 7.357189 5.201339 4.986105 14.372410 4.327629 24 C 2.446966 6.678413 8.638370 5.392421 5.468736 25 C 6.415062 1.323830 1.353053 11.766581 4.038156 26 C 3.732533 7.885340 9.764845 4.832321 6.769547 27 C 2.823295 6.441337 8.571862 4.834790 5.502004 28 C 4.867138 8.735517 10.697471 3.509378 7.859319 29 C 4.207351 7.452555 9.616701 3.511855 6.793301 30 C 5.060503 8.545288 10.632861 2.592413 7.873154 31 C 6.455622 9.673761 11.778252 1.163095 9.187885 32 H 3.327578 4.928612 5.928365 10.927303 2.141985 33 H 2.959975 2.712983 4.211601 9.343089 2.162661 34 H 3.980182 3.297977 3.919007 10.976818 2.202735 35 H 2.758118 5.284293 7.046030 9.258783 2.814123 36 H 4.037986 5.455404 6.747178 11.013834 2.760630 37 H 3.259195 6.373848 7.828246 10.150134 3.496690 38 H 3.739735 1.953634 4.042725 9.569629 1.929140 39 H 5.192914 3.525427 4.780523 11.346987 2.703412 40 H 7.570205 5.852694 5.241097 14.983369 4.725388 41 H 7.517177 5.193807 5.485486 13.818745 4.710446 42 H 6.369781 3.226828 2.152147 12.899192 3.902478 43 H 3.357138 7.250619 8.661662 7.742305 5.762668 44 H 7.132248 2.102471 2.148144 11.956878 4.873165 45 H 4.091628 8.320687 10.051211 5.636786 7.076570 46 H 2.444197 5.663627 7.849857 5.658017 4.701783 47 H 5.835126 9.702600 11.605942 3.487271 8.848395 48 H 4.841718 7.568980 9.783982 3.491764 7.113583 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853256 4.482002 17 C 3.549968 3.642854 1.395766 3.601159 4.884311 18 C 3.663611 4.371765 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396942 5.990150 5.387964 22 C 3.912727 4.484231 6.145718 4.781234 2.437343 23 C 5.070392 5.069189 2.796047 5.194129 6.515619 24 C 4.920591 5.483938 6.970593 5.317217 3.576232 25 C 5.569167 3.463338 4.003406 6.467173 6.132841 26 C 6.151602 6.644079 8.278201 6.580354 4.721848 27 C 5.190709 5.701157 6.951219 5.363712 4.109380 28 C 7.339795 7.762495 9.368955 7.652167 5.968764 29 C 6.551823 6.969489 8.214745 6.629813 5.495021 30 C 7.515408 7.907683 9.344763 7.677374 6.295498 31 C 8.888671 9.227591 10.637523 8.981040 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176904 2.610200 34 H 2.741755 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173320 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413267 2.709761 3.774831 3.728332 39 H 3.727192 3.887348 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960714 2.863730 3.701962 6.235201 5.548602 43 H 4.950110 5.345788 7.143919 5.831276 3.498589 44 H 6.420019 4.446006 4.796293 7.181277 6.979341 45 H 6.339337 6.843901 8.563872 6.879223 4.850102 46 H 4.531405 5.076817 6.085986 4.612394 3.697330 47 H 8.283446 8.680540 10.363701 8.624439 6.868946 48 H 7.015916 7.390529 8.451720 6.966311 6.128703 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747346 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417147 4.103815 6.807887 4.130215 4.723704 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865156 7.703645 1.467805 9.218402 9.079862 25 C 4.582540 4.099700 7.261284 5.181077 4.747030 26 C 9.092604 9.071440 2.508776 10.460330 10.444090 27 C 8.030590 7.448692 2.476563 9.331249 8.825807 28 C 10.275562 10.049378 3.777757 11.633848 11.432991 29 C 9.344927 8.606024 3.756578 10.625775 9.969509 30 C 10.392744 9.845531 4.267535 11.713214 11.222279 31 C 11.731305 11.053830 5.696823 13.035218 12.418190 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576212 5.447885 5.721539 34 H 2.914149 4.171972 4.665154 4.198053 5.169110 35 H 4.575887 3.812389 4.067586 5.600032 4.977797 36 H 3.399733 2.967745 5.339086 4.184390 3.826427 37 H 4.577054 4.602294 4.331060 5.543171 5.560887 38 H 3.984040 2.882580 4.847209 5.034264 4.194022 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320364 4.597805 7.070782 3.958584 5.097456 43 H 7.550588 8.273169 2.218366 8.902947 9.538852 44 H 5.463950 4.625816 7.983087 5.940670 5.159620 45 H 9.235520 9.481422 2.741140 10.607371 10.829534 46 H 7.247086 6.471929 2.660819 8.502540 7.838278 47 H 11.219617 11.088380 4.657048 12.587207 12.470978 48 H 9.670087 8.673518 4.626602 10.893238 10.000722 21 22 23 24 25 21 C 0.000000 22 C 6.829434 0.000000 23 C 4.713161 8.822863 0.000000 24 C 7.815457 2.537919 9.737219 0.000000 25 C 2.086972 7.640473 5.231009 7.968323 0.000000 26 C 8.917544 3.035367 11.051381 1.402877 9.143491 27 C 7.919629 3.766434 9.657660 1.403077 7.714476 28 C 9.954407 4.416508 12.138669 2.424502 9.966861 29 C 9.068078 4.950281 10.879325 2.424609 8.669204 30 C 10.025645 5.215753 12.064660 2.800011 9.754416 31 C 11.255644 6.621428 13.323849 4.229328 10.833241 32 H 4.794827 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763327 6.105228 4.577665 3.887588 34 H 2.649063 4.456845 5.153439 5.924503 4.131686 35 H 6.297634 4.863580 5.741087 4.854748 6.446499 36 H 5.964917 5.804037 4.338235 6.371786 6.410813 37 H 6.875216 4.702626 5.954684 5.379267 7.495092 38 H 3.676755 5.578005 5.087419 5.513403 3.139376 39 H 4.575440 7.201777 3.376996 7.304221 4.136880 40 H 4.611765 8.511837 2.163332 9.949846 5.906654 41 H 5.541812 9.383766 2.145451 9.744812 5.234351 42 H 1.080808 6.889375 4.799785 8.197955 3.146937 43 H 7.558634 1.081069 9.793959 2.946646 8.433483 44 H 3.131877 8.475293 5.779018 8.553486 1.081059 45 H 9.109960 2.745808 11.316194 2.163446 9.561146 46 H 7.254040 4.022265 8.733376 2.146481 6.938823 47 H 10.842984 5.084528 13.140597 3.409980 10.914719 48 H 9.361486 5.891436 11.013598 3.410166 8.730198 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812780 6.127528 8.077197 7.505798 8.383891 33 H 5.690316 4.832185 6.773166 6.067603 6.938387 34 H 6.973442 6.357883 8.186577 7.667407 8.495843 35 H 6.174798 4.652545 7.111891 5.832413 6.968714 36 H 7.656766 6.333045 8.709102 7.565830 8.673108 37 H 6.516036 5.584932 7.613693 6.829643 7.754287 38 H 6.856324 5.120976 7.694558 6.191346 7.408905 39 H 8.699060 6.870085 9.567972 7.933639 9.231420 40 H 11.135134 10.169967 12.358014 11.492371 12.525595 41 H 11.131713 9.360056 12.045604 10.422531 11.726640 42 H 9.235065 8.464895 10.355023 9.672249 10.556913 43 H 2.934250 4.309064 4.265955 5.311099 5.296441 44 H 9.730960 8.148899 10.445538 8.983895 10.106331 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250134 3.316147 0.000000 34 H 9.856611 2.587002 1.779317 0.000000 35 H 8.208816 3.061826 4.260695 4.715315 0.000000 36 H 9.947951 2.505960 4.735146 4.531408 1.776324 37 H 9.061611 2.488038 4.899694 4.856965 1.774671 38 H 8.570438 4.032745 2.550152 3.470676 3.470064 39 H 10.370783 4.283729 4.506146 4.628508 3.475040 40 H 13.874471 4.519463 6.127198 4.670323 6.485317 41 H 12.857264 5.782255 6.574380 6.174249 5.530607 42 H 11.835417 4.719745 3.649636 2.548351 6.702733 43 H 6.631408 5.175814 4.582213 5.222797 5.926080 44 H 11.089782 6.855888 4.776306 5.183149 7.044043 45 H 4.584501 6.847601 5.920720 7.007370 6.632519 46 H 4.601720 5.549499 4.321277 5.839594 3.811137 47 H 2.670963 8.961077 7.676639 9.038017 8.127301 48 H 2.672964 8.032906 6.545571 8.189641 6.060277 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967124 4.812266 0.000000 39 H 3.088295 4.639653 2.414609 0.000000 40 H 5.007027 6.211945 6.009323 4.953640 0.000000 41 H 4.482187 6.253613 4.750751 2.505188 4.301126 42 H 6.199944 7.012997 4.499763 5.237893 4.202582 43 H 6.851013 5.680480 6.555431 8.257256 9.353652 44 H 7.085195 8.241495 3.659494 4.497563 6.696780 45 H 7.966011 6.713509 7.401195 9.220218 11.194673 46 H 5.503687 4.984940 4.189120 5.838892 9.392129 47 H 9.694875 8.521749 8.734324 10.631880 13.275109 48 H 7.813013 7.251703 6.267107 7.895846 11.816502 41 42 43 44 45 41 H 0.000000 42 H 6.004479 0.000000 43 H 10.426353 7.552420 0.000000 44 H 5.442953 4.163520 9.270929 0.000000 45 H 11.588510 9.305990 2.292164 10.230909 0.000000 46 H 8.328691 7.862766 4.770697 7.345251 4.296478 47 H 13.103765 11.198920 4.726709 11.402263 2.462743 48 H 10.348069 10.056289 6.330305 8.923047 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864514 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991264248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4447780464 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 809 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1509. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 3342 2802. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000239 -0.000000539 -0.000000486 2 9 0.000000206 -0.000000210 0.000000270 3 9 -0.000000266 0.000000896 0.000000782 4 8 -0.000000117 0.000000359 0.000000209 5 7 0.000000190 0.000000005 0.000000904 6 7 -0.000000100 -0.000000095 -0.000000522 7 7 0.000000118 0.000000125 0.000000798 8 7 0.000000250 -0.000000122 0.000001438 9 7 -0.000000195 -0.000000223 -0.000000948 10 6 -0.000000026 0.000000138 0.000000147 11 6 -0.000000080 -0.000000019 -0.000000291 12 6 0.000000252 -0.000000257 0.000000411 13 6 -0.000000094 0.000000338 0.000000357 14 6 -0.000000318 0.000000281 -0.000000563 15 6 0.000000114 -0.000000470 -0.000000474 16 6 0.000000038 0.000000166 0.000000381 17 6 -0.000000284 0.000000714 0.000000429 18 6 0.000000028 -0.000000463 -0.000000590 19 6 -0.000000050 0.000000335 0.000000522 20 6 -0.000000310 0.000000911 0.000000601 21 6 0.000000393 -0.000000034 0.000001208 22 6 0.000000270 -0.000000989 -0.000000632 23 6 -0.000000210 0.000000712 0.000000630 24 6 0.000000088 -0.000000412 -0.000000658 25 6 0.000000412 0.000000470 0.000001487 26 6 0.000000177 -0.000000747 -0.000000883 27 6 -0.000000128 -0.000000061 -0.000000618 28 6 0.000000070 -0.000000633 -0.000001007 29 6 -0.000000076 -0.000000043 -0.000000651 30 6 -0.000000036 -0.000000313 -0.000000845 31 6 -0.000000156 -0.000000266 -0.000000890 32 1 0.000000001 -0.000000159 -0.000000279 33 1 0.000000276 -0.000000295 0.000000336 34 1 0.000000324 -0.000000409 0.000000366 35 1 -0.000000395 0.000000429 -0.000000524 36 1 -0.000000382 0.000000474 -0.000000432 37 1 -0.000000337 0.000000173 -0.000000848 38 1 -0.000000084 0.000000416 0.000000481 39 1 -0.000000355 0.000000854 0.000000418 40 1 0.000000059 0.000000188 0.000000563 41 1 -0.000000459 0.000001201 0.000000689 42 1 0.000000509 -0.000000303 0.000001039 43 1 0.000000387 -0.000001109 -0.000000766 44 1 0.000000164 0.000000522 0.000001550 45 1 0.000000245 -0.000000985 -0.000001011 46 1 -0.000000209 0.000000107 -0.000000441 47 1 0.000000151 -0.000000877 -0.000001110 48 1 -0.000000294 0.000000217 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001550 RMS 0.000000542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000031 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 1.23D-11 DEPred=-2.20D-11 R=-5.59D-01 Trust test=-5.59D-01 RLast= 5.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.98438242D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 -0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 -0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 -0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 -0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 -0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00001 -0.00001 0.00526 D2 -3.12072 -0.00000 0.00000 0.00000 0.00000 -3.12072 D3 -0.00481 0.00000 0.00000 0.00001 0.00001 -0.00480 D4 3.12487 0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84285 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 -0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00001 -0.00001 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23445 -0.00000 0.00000 -0.00001 -0.00001 -2.23446 D66 0.92455 0.00000 0.00000 -0.00000 -0.00000 0.92455 D67 -0.14731 -0.00000 0.00000 -0.00001 -0.00001 -0.14732 D68 3.01169 0.00000 0.00000 -0.00000 -0.00000 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 -0.00000 -0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12872 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95823 -0.00000 0.00000 -0.00001 -0.00001 -2.95824 D90 0.18622 -0.00000 0.00000 -0.00001 -0.00001 0.18621 D91 0.20053 -0.00000 0.00000 -0.00001 -0.00001 0.20051 D92 -2.93821 -0.00000 0.00000 -0.00001 -0.00001 -2.93822 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00000 -0.00000 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11829 -0.00000 0.00000 -0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 -0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 -0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.584847D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748106 -1.666342 2.622481 2 9 0 -3.555398 -0.966412 1.769293 3 9 0 -6.962338 -0.892105 -1.447334 4 8 0 -0.771058 0.250108 -1.225936 5 7 0 -2.107289 1.983593 0.748230 6 7 0 1.548476 -1.080827 0.259654 7 7 0 -1.831403 2.689222 -0.369661 8 7 0 -3.692637 3.487774 0.625289 9 7 0 8.589020 0.983220 -1.724635 10 6 0 -1.492579 -0.226753 -0.115884 11 6 0 -0.878226 -1.597557 0.293008 12 6 0 -1.353532 0.788750 1.046295 13 6 0 -2.971504 -0.419542 -0.464818 14 6 0 -0.803506 -2.546900 -0.904053 15 6 0 0.481441 -1.427270 0.908636 16 6 0 -3.932298 -0.775422 0.481624 17 6 0 -3.422678 -0.232975 -1.772411 18 6 0 2.645159 -0.978009 1.082925 19 6 0 -5.275447 -0.939931 0.183825 20 6 0 -4.760321 -0.388426 -2.123522 21 6 0 -3.225106 2.461878 1.316286 22 6 0 2.398283 -1.257585 2.404486 23 6 0 -5.667545 -0.739277 -1.133406 24 6 0 3.930254 -0.573913 0.500098 25 6 0 -2.810316 3.580032 -0.396353 26 6 0 5.129162 -0.655835 1.223958 27 6 0 3.962954 -0.088758 -0.816025 28 6 0 6.328586 -0.255201 0.657063 29 6 0 5.157640 0.313099 -1.393434 30 6 0 6.348407 0.233655 -0.657673 31 6 0 7.583537 0.646728 -1.246549 32 1 0 -1.543337 -2.020639 1.053516 33 1 0 -0.298604 1.051319 1.156145 34 1 0 -1.723737 0.385125 1.987498 35 1 0 -0.125567 -2.143517 -1.657500 36 1 0 -1.792200 -2.676837 -1.352166 37 1 0 -0.433342 -3.525588 -0.587634 38 1 0 -0.968634 1.203507 -1.299699 39 1 0 -2.689896 0.035175 -2.525502 40 1 0 -5.988764 -1.212168 0.953026 41 1 0 -5.102124 -0.241717 -3.142310 42 1 0 -3.647404 2.040617 2.217590 43 1 0 3.080202 -1.234547 3.243035 44 1 0 -2.879196 4.322346 -1.179241 45 1 0 5.130925 -1.048357 2.236126 46 1 0 3.033770 -0.031078 -1.373141 47 1 0 7.253807 -0.322596 1.220378 48 1 0 5.177853 0.690756 -2.410801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442744 0.000000 3 F 8.752930 4.686091 0.000000 4 O 4.559710 4.266599 6.299652 0.000000 5 N 4.998812 3.441238 6.054886 2.947510 0.000000 6 N 2.562493 5.323686 8.682361 3.059184 4.795206 7 N 5.880282 4.572848 6.349312 2.794068 1.350446 8 N 7.090408 4.600799 5.845515 4.737630 2.188836 9 N 9.348665 12.786535 15.666476 9.401980 11.023921 10 C 3.819912 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813457 12 C 3.595653 2.907152 6.364131 2.406750 1.443829 13 C 4.992136 2.373026 4.137077 2.422745 2.827262 14 C 3.952129 4.149413 6.400369 2.815656 4.995524 15 C 1.750866 4.153214 7.826036 2.989774 4.285001 16 C 5.223331 1.355221 3.593833 3.736430 3.318720 17 C 6.226158 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238440 9.935471 4.302284 5.609712 19 C 6.538953 2.339440 2.347033 4.867560 4.347732 20 C 7.382437 4.115813 2.357923 4.138551 4.572965 21 C 5.876628 3.473827 5.731814 4.168593 1.341998 22 C 1.713969 5.994545 10.128737 5.049537 5.792115 23 C 7.491776 3.597001 1.341043 4.996301 4.861070 24 C 3.977937 7.602624 11.069883 5.075484 6.561580 25 C 7.021408 5.090709 6.192242 3.991889 2.086369 26 C 4.708572 8.707205 12.385314 6.452543 7.717456 27 C 4.964609 7.998735 10.972963 4.763794 6.602225 28 C 6.082430 9.971761 13.471555 7.362470 8.728373 29 C 6.284088 9.357191 12.179873 5.931399 7.756060 30 C 6.762601 10.267214 13.381586 7.142127 8.748579 31 C 8.187967 11.652184 14.628424 8.364029 9.983909 32 H 2.799622 2.381621 6.073995 3.308868 4.055258 33 H 3.260587 3.879935 7.413525 2.557237 2.075300 34 H 3.274405 2.286754 6.393146 3.354398 2.058640 35 H 4.394228 4.989211 6.953534 2.516416 5.171828 36 H 4.824114 3.972144 5.470343 3.102527 5.121578 37 H 3.893257 4.674582 7.092398 3.844133 5.910812 38 H 5.154293 4.562741 6.351210 0.976446 2.469632 39 H 6.420027 4.494167 4.502894 2.327447 3.853970 40 H 6.955484 2.578363 2.609984 5.840426 5.031966 41 H 8.335920 5.200134 2.599296 4.761567 5.390487 42 H 5.764198 3.041654 5.746417 4.830855 2.129372 43 H 2.451573 6.802573 11.089159 6.083429 6.594736 44 H 7.967107 6.092788 6.628305 4.585799 3.127419 45 H 4.443003 8.699244 12.642756 6.964573 7.987383 46 H 4.885012 7.359815 10.033397 3.818043 5.915201 47 H 6.789381 10.842265 14.475490 8.408977 9.652540 48 H 7.107215 9.822885 12.280797 6.081745 8.045135 6 7 8 9 10 6 N 0.000000 7 N 5.102244 0.000000 8 N 6.962405 2.256502 0.000000 9 N 7.600457 10.645733 12.752806 0.000000 10 C 3.180957 2.946543 4.380332 10.280601 0.000000 11 C 2.481331 4.441187 5.821676 10.017986 1.556831 12 C 3.540590 2.417661 3.596302 10.323285 1.549594 13 C 4.625190 3.312596 4.120131 11.713266 1.531712 14 C 3.005895 5.362753 6.863182 10.067504 2.545411 15 C 1.296058 4.891707 6.454523 8.858748 2.527377 16 C 5.493763 4.140314 4.272343 12.835257 2.571047 17 C 5.436958 3.610968 4.434615 12.073206 2.543502 18 C 1.375158 5.966423 7.766615 6.859905 4.372917 19 C 6.825799 5.033739 4.722791 14.126719 3.861158 20 C 6.779371 4.596357 4.870403 13.425552 3.838605 21 C 6.037741 2.199207 1.322319 12.288499 3.504496 22 C 2.313810 6.415872 7.923590 7.771491 4.749072 23 C 7.357189 5.201336 4.986104 14.372411 4.327629 24 C 2.446966 6.678415 8.638371 5.392421 5.468736 25 C 6.415063 1.323830 1.353053 11.766590 4.038157 26 C 3.732534 7.885335 9.764838 4.832320 6.769545 27 C 2.823294 6.441350 8.571876 4.834790 5.502007 28 C 4.867139 8.735515 10.697467 3.509378 7.859318 29 C 4.207350 7.452570 9.616716 3.511855 6.793305 30 C 5.060503 8.545295 10.632867 2.592412 7.873155 31 C 6.455622 9.673769 11.778261 1.163095 9.187886 32 H 3.327578 4.928611 5.928363 10.927303 2.141985 33 H 2.959975 2.712984 4.211601 9.343094 2.162661 34 H 3.980181 3.297977 3.919007 10.976822 2.202735 35 H 2.758118 5.284295 7.046031 9.258781 2.814123 36 H 4.037986 5.455404 6.747179 11.013832 2.760630 37 H 3.259195 6.373848 7.828245 10.150130 3.496690 38 H 3.739735 1.953635 4.042727 9.569632 1.929140 39 H 5.192914 3.525425 4.780524 11.346988 2.703412 40 H 7.570205 5.852690 5.241093 14.983370 4.725388 41 H 7.517177 5.193804 5.485486 13.818745 4.710446 42 H 6.369780 3.226828 2.152147 12.899198 3.902478 43 H 3.357138 7.250614 8.661655 7.742307 5.762666 44 H 7.132250 2.102471 2.148145 11.956890 4.873166 45 H 4.091629 8.320675 10.051196 5.636786 7.076566 46 H 2.444195 5.663649 7.849879 5.658017 4.701789 47 H 5.835126 9.702593 11.605933 3.487270 8.848392 48 H 4.841716 7.569002 9.784005 3.491764 7.113588 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482001 17 C 3.549968 3.642854 1.395766 3.601161 4.884311 18 C 3.663611 4.371763 5.852717 4.278176 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669316 6.144041 21 C 4.799370 2.524884 3.396943 5.990151 5.387962 22 C 3.912727 4.484226 6.145716 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194130 6.515619 24 C 4.920591 5.483938 6.970593 5.317217 3.576232 25 C 5.569167 3.463338 4.003407 6.467175 6.132841 26 C 6.151603 6.644074 8.278200 6.580357 4.721849 27 C 5.190708 5.701165 6.951221 5.363707 4.109380 28 C 7.339795 7.762492 9.368954 7.652170 5.968764 29 C 6.551822 6.969497 8.214748 6.629808 5.495021 30 C 7.515408 7.907686 9.344763 7.677373 6.295498 31 C 8.888671 9.227595 10.637524 8.981038 7.706235 32 H 1.095328 2.815802 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610198 34 H 2.741753 1.088957 2.866751 4.219557 3.051479 35 H 2.160799 4.173320 3.534677 1.090872 2.732495 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704251 4.013087 1.093147 2.734701 38 H 3.223484 2.413268 2.709760 3.774833 3.728331 39 H 3.727192 3.887349 2.128965 3.585343 4.897901 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610796 5.714737 3.426387 5.366730 6.999421 42 H 4.960712 2.863730 3.701964 6.235200 5.548599 43 H 4.950110 5.345783 7.143918 5.831277 3.498589 44 H 6.420019 4.446006 4.796293 7.181279 6.979341 45 H 6.339339 6.843891 8.563869 6.879231 4.850104 46 H 4.531404 5.076831 6.085990 4.612384 3.697329 47 H 8.283447 8.680534 10.363699 8.624443 6.868947 48 H 7.015914 7.390542 8.451724 6.966302 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417146 4.103817 6.807884 4.130214 4.723705 22 C 6.633712 7.237394 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865156 7.703645 1.467805 9.218402 9.079862 25 C 4.582539 4.099701 7.261282 5.181076 4.747030 26 C 9.092603 9.071439 2.508776 10.460329 10.444090 27 C 8.030592 7.448693 2.476563 9.331251 8.825807 28 C 10.275561 10.049377 3.777757 11.633847 11.432990 29 C 9.344929 8.606026 3.756578 10.625777 9.969510 30 C 10.392745 9.845531 4.267536 11.713215 11.222279 31 C 11.731306 11.053830 5.696824 13.035218 12.418190 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576210 5.447885 5.721538 34 H 2.914149 4.171973 4.665152 4.198053 5.169110 35 H 4.575887 3.812390 4.067587 5.600032 4.977797 36 H 3.399733 2.967747 5.339087 4.184390 3.826429 37 H 4.577054 4.602295 4.331061 5.543171 5.560889 38 H 3.984040 2.882580 4.847207 5.034263 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320364 4.597807 7.070779 3.958585 5.097459 43 H 7.550587 8.273167 2.218366 8.902946 9.538850 44 H 5.463949 4.625816 7.983086 5.940668 5.159619 45 H 9.235518 9.481420 2.741141 10.607369 10.829533 46 H 7.247090 6.471931 2.660819 8.502543 7.838279 47 H 11.219615 11.088379 4.657048 12.587206 12.470977 48 H 9.670091 8.673520 4.626602 10.893242 10.000724 21 22 23 24 25 21 C 0.000000 22 C 6.829428 0.000000 23 C 4.713161 8.822862 0.000000 24 C 7.815457 2.537919 9.737219 0.000000 25 C 2.086972 7.640467 5.231008 7.968324 0.000000 26 C 8.917537 3.035366 11.051380 1.402877 9.143484 27 C 7.919640 3.766436 9.657661 1.403077 7.714489 28 C 9.954402 4.416508 12.138668 2.424502 9.966857 29 C 9.068091 4.950282 10.879327 2.424609 8.669219 30 C 10.025649 5.215754 12.064660 2.800012 9.754422 31 C 11.255650 6.621429 13.323850 4.229328 10.833249 32 H 4.794825 4.236005 4.840827 5.688540 5.922405 33 H 3.252650 3.763322 6.105228 4.577665 3.887588 34 H 2.649063 4.456840 5.153439 5.924503 4.131686 35 H 6.297635 4.863582 5.741087 4.854748 6.446503 36 H 5.964918 5.804038 4.338236 6.371786 6.410816 37 H 6.875216 4.702629 5.954685 5.379267 7.495094 38 H 3.676757 5.578001 5.087418 5.513402 3.139379 39 H 4.575442 7.201776 3.376996 7.304221 4.136882 40 H 4.611764 8.511836 2.163332 9.949846 5.906651 41 H 5.541814 9.383765 2.145451 9.744812 5.234352 42 H 1.080808 6.889368 4.799787 8.197954 3.146937 43 H 7.558626 1.081069 9.793958 2.946647 8.433477 44 H 3.131877 8.475288 5.779016 8.553488 1.081059 45 H 9.109945 2.745806 11.316193 2.163446 9.561132 46 H 7.254059 4.022266 8.733379 2.146481 6.938846 47 H 10.842975 5.084528 13.140595 3.409980 10.914710 48 H 9.361505 5.891437 11.013601 3.410166 8.730222 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812781 6.127527 8.077197 7.505797 8.383891 33 H 5.690309 4.832195 6.773162 6.067613 6.938391 34 H 6.973437 6.357890 8.186574 7.667415 8.495845 35 H 6.174802 4.652539 7.111894 5.832408 6.968712 36 H 7.656770 6.333040 8.709104 7.565825 8.673107 37 H 6.516041 5.584924 7.613696 6.829635 7.754285 38 H 6.856320 5.120982 7.694555 6.191353 7.408907 39 H 8.699059 6.870087 9.567971 7.933641 9.231420 40 H 11.135133 10.169969 12.358013 11.492373 12.525595 41 H 11.131712 9.360056 12.045603 10.422532 11.726640 42 H 9.235057 8.464904 10.355018 9.672260 10.556916 43 H 2.934249 4.309066 4.265955 5.311102 5.296442 44 H 9.730954 8.148913 10.445535 8.983912 10.106339 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250138 3.316145 0.000000 34 H 9.856614 2.586999 1.779317 0.000000 35 H 8.208814 3.061827 4.260695 4.715315 0.000000 36 H 9.947949 2.505961 4.735146 4.531407 1.776323 37 H 9.061608 2.488038 4.899693 4.856963 1.774671 38 H 8.570441 4.032744 2.550152 3.470676 3.470066 39 H 10.370783 4.283730 4.506146 4.628509 3.475042 40 H 13.874472 4.519463 6.127198 4.670324 6.485317 41 H 12.857264 5.782256 6.574380 6.174249 5.530608 42 H 11.835422 4.719742 3.649635 2.548350 6.702734 43 H 6.631409 5.175814 4.582208 5.222791 5.926081 44 H 11.089792 6.855887 4.776306 5.183149 7.044047 45 H 4.584501 6.847603 5.920708 7.007359 6.632526 46 H 4.601720 5.549498 4.321295 5.839606 3.811125 47 H 2.670963 8.961078 7.676632 9.038011 8.127306 48 H 2.672964 8.032905 6.545586 8.189652 6.060267 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812267 0.000000 39 H 3.088298 4.639656 2.414608 0.000000 40 H 5.007026 6.211945 6.009322 4.953640 0.000000 41 H 4.482189 6.253615 4.750750 2.505188 4.301126 42 H 6.199945 7.012995 4.499765 5.237895 4.202582 43 H 6.851014 5.680483 6.555427 8.257255 9.353651 44 H 7.085198 8.241497 3.659496 4.497565 6.696777 45 H 7.966018 6.713520 7.401187 9.220216 11.194671 46 H 5.503678 4.984925 4.189133 5.838894 9.392132 47 H 9.694879 8.521755 8.734319 10.631879 13.275108 48 H 7.813005 7.251690 6.267118 7.895849 11.816505 41 42 43 44 45 41 H 0.000000 42 H 6.004481 0.000000 43 H 10.426352 7.552412 0.000000 44 H 5.442952 4.163520 9.270924 0.000000 45 H 11.588509 9.305974 2.292160 10.230896 0.000000 46 H 8.328692 7.862783 4.770700 7.345276 4.296478 47 H 13.103764 11.198910 4.726708 11.402254 2.462742 48 H 10.348070 10.056306 6.330308 8.923073 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993634709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450150763 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3593 834. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3353 2944. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000439 -0.000001105 -0.000000553 2 9 0.000000174 -0.000000204 0.000000296 3 9 -0.000000266 0.000000891 0.000000782 4 8 -0.000000204 0.000000324 0.000000162 5 7 0.000000068 -0.000000105 0.000001084 6 7 -0.000000007 -0.000000395 -0.000000612 7 7 0.000000444 0.000000479 0.000000952 8 7 0.000000610 0.000000117 0.000001799 9 7 -0.000000285 -0.000000255 -0.000000912 10 6 -0.000000017 0.000000142 0.000000196 11 6 -0.000000097 -0.000000047 -0.000000349 12 6 0.000000255 -0.000000278 0.000000396 13 6 -0.000000029 0.000000354 0.000000305 14 6 -0.000000328 0.000000323 -0.000000510 15 6 0.000000017 0.000000066 -0.000000346 16 6 0.000000034 0.000000146 0.000000417 17 6 -0.000000288 0.000000711 0.000000401 18 6 0.000000035 -0.000000636 -0.000000546 19 6 -0.000000085 0.000000338 0.000000504 20 6 -0.000000319 0.000000903 0.000000607 21 6 0.000000217 -0.000000059 0.000000965 22 6 0.000000145 -0.000000582 -0.000000551 23 6 -0.000000182 0.000000723 0.000000638 24 6 0.000000144 -0.000000498 -0.000000624 25 6 -0.000000052 0.000000093 0.000001104 26 6 0.000000177 -0.000000720 -0.000000871 27 6 -0.000000190 -0.000000089 -0.000000634 28 6 0.000000007 -0.000000743 -0.000000866 29 6 -0.000000189 0.000000013 -0.000000702 30 6 -0.000000138 -0.000000357 -0.000000780 31 6 0.000000215 -0.000000129 -0.000001059 32 1 0.000000006 -0.000000213 -0.000000283 33 1 0.000000256 -0.000000254 0.000000325 34 1 0.000000321 -0.000000386 0.000000356 35 1 -0.000000373 0.000000447 -0.000000540 36 1 -0.000000391 0.000000485 -0.000000424 37 1 -0.000000331 0.000000160 -0.000000851 38 1 -0.000000084 0.000000420 0.000000474 39 1 -0.000000334 0.000000856 0.000000413 40 1 0.000000069 0.000000190 0.000000570 41 1 -0.000000457 0.000001197 0.000000688 42 1 0.000000536 -0.000000290 0.000000990 43 1 0.000000363 -0.000001070 -0.000000797 44 1 0.000000174 0.000000529 0.000001565 45 1 0.000000256 -0.000001002 -0.000001035 46 1 -0.000000228 0.000000141 -0.000000444 47 1 0.000000200 -0.000000898 -0.000001114 48 1 -0.000000290 0.000000268 -0.000000586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001799 RMS 0.000000550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000059 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= 5.91D-12 DEPred=-3.58D-12 R=-1.65D+00 Trust test=-1.65D+00 RLast= 3.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-6.65055230D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 -0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86159 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95711 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88477 A21 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00001 0.00001 0.00527 D2 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 -0.00000 0.00000 -0.00001 -0.00001 -0.00481 D4 3.12487 -0.00000 0.00000 -0.00001 -0.00001 3.12486 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00001 -0.00001 3.00361 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00001 -0.00001 1.93617 D14 -2.27056 0.00000 0.00000 -0.00001 -0.00001 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00001 -0.00001 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00411 -0.00000 0.00000 -0.00001 -0.00001 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00322 0.00000 0.00000 0.00001 0.00001 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00001 -0.00001 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91611 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98586 D34 -0.83182 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94014 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 0.00000 0.00000 -0.00000 -0.00000 -0.88090 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08919 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16895 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00001 0.00001 1.88659 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00001 0.00001 -2.23445 D66 0.92455 -0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00001 0.00001 -0.14731 D68 3.01169 -0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00001 0.00001 0.00369 D86 -3.12476 0.00000 0.00000 0.00001 0.00001 -3.12476 D87 3.12872 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95824 0.00000 0.00000 0.00005 0.00005 -2.95819 D90 0.18621 0.00000 0.00000 0.00005 0.00005 0.18626 D91 0.20051 0.00000 0.00000 0.00006 0.00006 0.20057 D92 -2.93822 0.00000 0.00000 0.00006 0.00006 -2.93817 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.081299D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748110 -1.666352 2.622485 2 9 0 -3.555396 -0.966394 1.769302 3 9 0 -6.962340 -0.892113 -1.447321 4 8 0 -0.771061 0.250097 -1.225942 5 7 0 -2.107284 1.983599 0.748213 6 7 0 1.548476 -1.080830 0.259657 7 7 0 -1.831397 2.689220 -0.369682 8 7 0 -3.692633 3.487778 0.625259 9 7 0 8.589016 0.983243 -1.724624 10 6 0 -1.492579 -0.226755 -0.115885 11 6 0 -0.878227 -1.597557 0.293015 12 6 0 -1.353528 0.788757 1.046286 13 6 0 -2.971505 -0.419545 -0.464815 14 6 0 -0.803508 -2.546906 -0.904041 15 6 0 0.481440 -1.427269 0.908642 16 6 0 -3.932298 -0.775415 0.481632 17 6 0 -3.422680 -0.232989 -1.772409 18 6 0 2.645160 -0.978014 1.082927 19 6 0 -5.275447 -0.939926 0.183836 20 6 0 -4.760324 -0.388442 -2.123516 21 6 0 -3.225103 2.461886 1.316264 22 6 0 2.398285 -1.257588 2.404488 23 6 0 -5.667547 -0.739284 -1.133396 24 6 0 3.930254 -0.573916 0.500100 25 6 0 -2.810313 3.580028 -0.396383 26 6 0 5.129171 -0.655896 1.223939 27 6 0 3.962944 -0.088698 -0.816000 28 6 0 6.328594 -0.255255 0.657046 29 6 0 5.157629 0.313167 -1.393406 30 6 0 6.348405 0.233666 -0.657665 31 6 0 7.583533 0.646746 -1.246539 32 1 0 -1.543338 -2.020635 1.053525 33 1 0 -0.298600 1.051327 1.156132 34 1 0 -1.723732 0.385140 1.987493 35 1 0 -0.125570 -2.143527 -1.657491 36 1 0 -1.792203 -2.676844 -1.352154 37 1 0 -0.433345 -3.525592 -0.587618 38 1 0 -0.968634 1.203497 -1.299711 39 1 0 -2.689899 0.035153 -2.525503 40 1 0 -5.988763 -1.212154 0.953041 41 1 0 -5.102128 -0.241743 -3.142306 42 1 0 -3.647402 2.040632 2.217570 43 1 0 3.080206 -1.234545 3.243037 44 1 0 -2.879192 4.322336 -1.179277 45 1 0 5.130940 -1.048472 2.236086 46 1 0 3.033753 -0.030975 -1.373101 47 1 0 7.253822 -0.322697 1.220345 48 1 0 5.177834 0.690874 -2.410755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442750 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559720 4.266599 6.299651 0.000000 5 N 4.998831 3.441236 6.054888 2.947510 0.000000 6 N 2.562494 5.323686 8.682360 3.059187 4.795205 7 N 5.880300 4.572848 6.349318 2.794068 1.350446 8 N 7.090428 4.600795 5.845513 4.737627 2.188836 9 N 9.348664 12.786530 15.666478 9.401979 11.023904 10 C 3.819920 2.890711 5.668661 1.407197 2.451569 11 C 2.841854 3.121703 6.367327 2.394273 3.813459 12 C 3.595670 2.907151 6.364132 2.406750 1.443829 13 C 4.992141 2.373026 4.137077 2.422744 2.827263 14 C 3.952123 4.149419 6.400368 2.815653 4.995524 15 C 1.750866 4.153215 7.826035 2.989777 4.285003 16 C 5.223336 1.355221 3.593833 3.736430 3.318720 17 C 6.226163 3.619283 3.615152 2.750106 3.605144 18 C 2.538276 6.238440 9.935471 4.302290 5.609715 19 C 6.538956 2.339440 2.347033 4.867559 4.347733 20 C 7.382440 4.115813 2.357923 4.138550 4.572967 21 C 5.876648 3.473822 5.731811 4.168590 1.341998 22 C 1.713969 5.994546 10.128737 5.049544 5.792123 23 C 7.491778 3.597001 1.341043 4.996300 4.861071 24 C 3.977936 7.602623 11.069883 5.075488 6.561578 25 C 7.021427 5.090706 6.192241 3.991886 2.086369 26 C 4.708572 8.707211 12.385317 6.452555 7.717482 27 C 4.964607 7.998723 10.972961 4.763783 6.602185 28 C 6.082429 9.971765 13.471558 7.362481 8.728392 29 C 6.284086 9.357179 12.179871 5.931389 7.756019 30 C 6.762600 10.267209 13.381587 7.142128 8.748568 31 C 8.187966 11.652179 14.628426 8.364030 9.983895 32 H 2.799622 2.381626 6.073992 3.308868 4.055261 33 H 3.260609 3.879935 7.413526 2.557238 2.075299 34 H 3.274421 2.286753 6.393147 3.354398 2.058640 35 H 4.394224 4.989215 6.953534 2.516412 5.171825 36 H 4.824110 3.972150 5.470342 3.102523 5.121577 37 H 3.893247 4.674588 7.092396 3.844131 5.910813 38 H 5.154305 4.562741 6.351211 0.976446 2.469631 39 H 6.420031 4.494167 4.502894 2.327445 3.853972 40 H 6.955487 2.578363 2.609984 5.840425 5.031965 41 H 8.335922 5.200134 2.599296 4.761565 5.390490 42 H 5.764218 3.041646 5.746411 4.830852 2.129372 43 H 2.451574 6.802574 11.089159 6.083436 6.594744 44 H 7.967126 6.092785 6.628305 4.585796 3.127420 45 H 4.443003 8.699256 12.642759 6.964591 7.987434 46 H 4.885010 7.359795 10.033391 3.818018 5.915128 47 H 6.789381 10.842273 14.475494 8.408992 9.652575 48 H 7.107213 9.822868 12.280793 6.081728 8.045071 6 7 8 9 10 6 N 0.000000 7 N 5.102243 0.000000 8 N 6.962404 2.256502 0.000000 9 N 7.600458 10.645714 12.752786 0.000000 10 C 3.180957 2.946544 4.380330 10.280597 0.000000 11 C 2.481331 4.441189 5.821675 10.017987 1.556832 12 C 3.540589 2.417661 3.596302 10.323272 1.549594 13 C 4.625190 3.312600 4.120129 11.713264 1.531712 14 C 3.005895 5.362753 6.863179 10.067513 2.545410 15 C 1.296058 4.891709 6.454525 8.858749 2.527378 16 C 5.493763 4.140316 4.272340 12.835254 2.571047 17 C 5.436958 3.610974 4.434614 12.073207 2.543502 18 C 1.375158 5.966426 7.766619 6.859905 4.372919 19 C 6.825799 5.033743 4.722787 14.126717 3.861158 20 C 6.779371 4.596363 4.870402 13.425554 3.838605 21 C 6.037741 2.199207 1.322318 12.288482 3.504494 22 C 2.313811 6.415881 7.923600 7.771488 4.749076 23 C 7.357189 5.201341 4.986101 14.372412 4.327629 24 C 2.446966 6.678413 8.638370 5.392421 5.468736 25 C 6.415062 1.323831 1.353053 11.766572 4.038155 26 C 3.732530 7.885362 9.764870 4.832321 6.769554 27 C 2.823299 6.441305 8.571830 4.834790 5.501995 28 C 4.867137 8.735534 10.697490 3.509378 7.859324 29 C 4.207354 7.452525 9.616668 3.511855 6.793294 30 C 5.060504 8.545282 10.632854 2.592413 7.873153 31 C 6.455623 9.673753 11.778244 1.163095 9.187883 32 H 3.327578 4.928614 5.928364 10.927305 2.141986 33 H 2.959974 2.712982 4.211601 9.343078 2.162661 34 H 3.980179 3.297977 3.919007 10.976808 2.202735 35 H 2.758118 5.284292 7.046027 9.258790 2.814122 36 H 4.037987 5.455404 6.747175 11.013840 2.760629 37 H 3.259195 6.373848 7.828244 10.150141 3.496689 38 H 3.739735 1.953634 4.042725 9.569626 1.929140 39 H 5.192914 3.525431 4.780523 11.346991 2.703411 40 H 7.570205 5.852693 5.241090 14.983367 4.725388 41 H 7.517177 5.193811 5.485486 13.818750 4.710445 42 H 6.369779 3.226828 2.152146 12.899181 3.902476 43 H 3.357138 7.250622 8.661666 7.742300 5.762669 44 H 7.132249 2.102471 2.148145 11.956870 4.873164 45 H 4.091621 8.320728 10.051257 5.636787 7.076580 46 H 2.444205 5.663567 7.849798 5.658017 4.701765 47 H 5.835123 9.702630 11.605978 3.487271 8.848403 48 H 4.841723 7.568929 9.783928 3.491764 7.113570 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168414 3.068472 1.394822 3.853258 4.482002 17 C 3.549966 3.642855 1.395767 3.601157 4.884311 18 C 3.663611 4.371765 5.852718 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874844 5.822766 20 C 4.729932 4.799969 2.439699 4.669312 6.144041 21 C 4.799369 2.524885 3.396939 5.990148 5.387964 22 C 3.912727 4.484233 6.145719 4.781233 2.437344 23 C 5.070391 5.069189 2.796047 5.194129 6.515618 24 C 4.920591 5.483936 6.970593 5.317218 3.576232 25 C 5.569166 3.463338 4.003404 6.467171 6.132842 26 C 6.151599 6.644093 8.278206 6.580342 4.721846 27 C 5.190713 5.701133 6.951213 5.363730 4.109383 28 C 7.339793 7.762504 9.368959 7.652159 5.968762 29 C 6.551827 6.969466 8.214740 6.629830 5.495023 30 C 7.515409 7.907677 9.344762 7.677378 6.295498 31 C 8.888673 9.227583 10.637523 8.981046 7.706236 32 H 1.095328 2.815806 2.628404 2.157864 2.114900 33 H 2.845615 1.092650 3.454758 4.176904 2.610201 34 H 2.741755 1.088957 2.866751 4.219559 3.051480 35 H 2.160799 4.173318 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413267 2.709761 3.774830 3.728333 39 H 3.727190 3.887349 2.128965 3.585337 4.897900 40 H 5.167374 5.049529 3.426718 5.667203 6.473931 41 H 5.610793 5.714738 3.426387 5.366725 6.999420 42 H 4.960712 2.863731 3.701958 6.235198 5.548601 43 H 4.950111 5.345790 7.143920 5.831276 3.498589 44 H 6.420019 4.446006 4.796292 7.181275 6.979342 45 H 6.339330 6.843929 8.563879 6.879199 4.850097 46 H 4.531413 5.076773 6.085974 4.612428 3.697334 47 H 8.283442 8.680559 10.363708 8.624424 6.868944 48 H 7.015922 7.390495 8.451712 6.966338 6.128706 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747346 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417141 4.103814 6.807888 4.130209 4.723702 22 C 6.633714 7.237396 1.373183 7.994897 8.514924 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865155 7.703646 1.467805 9.218402 9.079863 25 C 4.582537 4.099700 7.261287 5.181073 4.747029 26 C 9.092608 9.071444 2.508776 10.460333 10.444094 27 C 8.030583 7.448689 2.476563 9.331245 8.825805 28 C 10.275565 10.049382 3.777756 11.633850 11.432994 29 C 9.344921 8.606023 3.756578 10.625771 9.969509 30 C 10.392742 9.845533 4.267535 11.713214 11.222281 31 C 11.731304 11.053832 5.696823 13.035217 12.418193 32 H 2.754045 3.835819 4.316414 3.981574 4.806937 33 H 4.122584 4.470536 3.576213 5.447886 5.721539 34 H 2.914150 4.171974 4.665152 4.198054 5.169111 35 H 4.575889 3.812387 4.067586 5.600034 4.977796 36 H 3.399736 2.967742 5.339085 4.184392 3.826424 37 H 4.577056 4.602291 4.331059 5.543173 5.560885 38 H 3.984040 2.882581 4.847212 5.034264 4.194024 39 H 3.353123 1.084445 6.519979 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413615 41 H 3.845287 2.167312 8.855234 3.403045 1.084565 42 H 3.320357 4.597802 7.070783 3.958577 5.097453 43 H 7.550588 8.273170 2.218365 8.902947 9.538852 44 H 5.463947 4.625816 7.983091 5.940667 5.159620 45 H 9.235527 9.481427 2.741139 10.607375 10.829537 46 H 7.247074 6.471922 2.660820 8.502532 7.838274 47 H 11.219622 11.088386 4.657047 12.587212 12.470983 48 H 9.670078 8.673514 4.626602 10.893232 10.000721 21 22 23 24 25 21 C 0.000000 22 C 6.829438 0.000000 23 C 4.713157 8.822863 0.000000 24 C 7.815456 2.537918 9.737219 0.000000 25 C 2.086972 7.640478 5.231006 7.968323 0.000000 26 C 8.917566 3.035369 11.051384 1.402877 9.143517 27 C 7.919599 3.766431 9.657657 1.403077 7.714443 28 C 9.954424 4.416509 12.138672 2.424502 9.966882 29 C 9.068048 4.950277 10.879324 2.424609 8.669171 30 C 10.025638 5.215752 12.064661 2.800011 9.754410 31 C 11.255635 6.621426 13.323851 4.229328 10.833234 32 H 4.794827 4.236005 4.840825 5.688540 5.922405 33 H 3.252652 3.763332 6.105228 4.577663 3.887587 34 H 2.649064 4.456845 5.153440 5.924499 4.131686 35 H 6.297631 4.863580 5.741087 4.854749 6.446497 36 H 5.964914 5.804037 4.338235 6.371787 6.410810 37 H 6.875215 4.702625 5.954683 5.379268 7.495091 38 H 3.676754 5.578008 5.087419 5.513404 3.139376 39 H 4.575440 7.201779 3.376996 7.304223 4.136881 40 H 4.611759 8.511836 2.163332 9.949845 5.906649 41 H 5.541811 9.383766 2.145451 9.744814 5.234352 42 H 1.080808 6.889378 4.799780 8.197953 3.146937 43 H 7.558637 1.081069 9.793959 2.946644 8.433487 44 H 3.131877 8.475299 5.779016 8.553488 1.081059 45 H 9.110003 2.745813 11.316197 2.163445 9.561193 46 H 7.253986 4.022260 8.733371 2.146481 6.938762 47 H 10.843015 5.084530 13.140601 3.409980 10.914755 48 H 9.361437 5.891431 11.013595 3.410166 8.730143 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428707 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718069 3.719531 2.451962 2.453132 1.429318 32 H 6.812777 6.127531 8.077195 7.505802 8.383892 33 H 5.690334 4.832154 6.773178 6.067574 6.938379 34 H 6.973453 6.357859 8.186584 7.667385 8.495834 35 H 6.174786 4.652566 7.111883 5.832433 6.968719 36 H 7.656755 6.333062 8.709094 7.565847 8.673113 37 H 6.516017 5.584957 7.613679 6.829667 7.754293 38 H 6.856338 5.120957 7.694569 6.191330 7.408904 39 H 8.699064 6.870084 9.567976 7.933639 9.231422 40 H 11.135136 10.169962 12.358016 11.492366 12.525593 41 H 11.131716 9.360056 12.045608 10.422533 11.726643 42 H 9.235085 8.464866 10.355039 9.672221 10.556906 43 H 2.934254 4.309057 4.265956 5.311092 5.296437 44 H 9.730988 8.148866 10.445561 8.983862 10.106327 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876568 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151032 3.410398 1.085390 2.156989 31 32 33 34 35 31 C 0.000000 32 H 9.782893 0.000000 33 H 8.250124 3.316150 0.000000 34 H 9.856602 2.587004 1.779317 0.000000 35 H 8.208823 3.061826 4.260693 4.715314 0.000000 36 H 9.947957 2.505960 4.735146 4.531410 1.776324 37 H 9.061618 2.488038 4.899695 4.856966 1.774671 38 H 8.570436 4.032745 2.550150 3.470676 3.470062 39 H 10.370786 4.283727 4.506147 4.628510 3.475036 40 H 13.874469 4.519463 6.127198 4.670324 6.485320 41 H 12.857269 5.782252 6.574381 6.174251 5.530605 42 H 11.835408 4.719743 3.649637 2.548351 6.702730 43 H 6.631403 5.175815 4.582217 5.222796 5.926080 44 H 11.089775 6.855888 4.776306 5.183149 7.044041 45 H 4.584502 6.847593 5.920757 7.007394 6.632494 46 H 4.601720 5.549506 4.321223 5.839555 3.811177 47 H 2.670963 8.961074 7.676662 9.038032 8.127286 48 H 2.672964 8.032912 6.545528 8.189608 6.060308 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967123 4.812265 0.000000 39 H 3.088290 4.639649 2.414611 0.000000 40 H 5.007030 6.211948 6.009322 4.953640 0.000000 41 H 4.482183 6.253609 4.750752 2.505188 4.301126 42 H 6.199941 7.012995 4.499762 5.237891 4.202574 43 H 6.851013 5.680480 6.555434 8.257257 9.353651 44 H 7.085193 8.241493 3.659494 4.497565 6.696775 45 H 7.965988 6.713471 7.401218 9.220222 11.194677 46 H 5.503718 4.984987 4.189082 5.838886 9.392119 47 H 9.694861 8.521725 8.734342 10.631886 13.275113 48 H 7.813039 7.251741 6.267079 7.895844 11.816494 41 42 43 44 45 41 H 0.000000 42 H 6.004476 0.000000 43 H 10.426354 7.552422 0.000000 44 H 5.442954 4.163520 9.270934 0.000000 45 H 11.588511 9.306030 2.292178 10.230958 0.000000 46 H 8.328690 7.862716 4.770688 7.345189 4.296478 47 H 13.103769 11.198949 4.726713 11.402302 2.462744 48 H 10.348071 10.056244 6.330296 8.922989 4.961921 46 47 48 46 H 0.000000 47 H 4.961859 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991899461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448415443 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3610 233. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000052 -0.000000225 -0.000000551 2 9 0.000000215 -0.000000215 0.000000212 3 9 -0.000000264 0.000000903 0.000000784 4 8 -0.000000008 0.000000465 0.000000224 5 7 0.000000650 -0.000000091 0.000000555 6 7 -0.000000056 0.000000145 -0.000000265 7 7 -0.000000344 -0.000000140 0.000001044 8 7 -0.000000034 0.000000136 0.000000889 9 7 0.000000068 -0.000000109 -0.000001053 10 6 -0.000000039 0.000000103 0.000000188 11 6 -0.000000036 0.000000045 -0.000000138 12 6 0.000000219 -0.000000078 0.000000469 13 6 -0.000000202 0.000000297 0.000000375 14 6 -0.000000262 0.000000215 -0.000000592 15 6 0.000000014 -0.000000886 -0.000000537 16 6 -0.000000020 0.000000172 0.000000307 17 6 -0.000000216 0.000000714 0.000000530 18 6 0.000000291 -0.000000258 -0.000000791 19 6 0.000000066 0.000000341 0.000000562 20 6 -0.000000340 0.000000909 0.000000589 21 6 0.000000697 -0.000000130 0.000001263 22 6 0.000000437 -0.000001210 -0.000000891 23 6 -0.000000249 0.000000691 0.000000652 24 6 -0.000000148 -0.000000345 -0.000000865 25 6 0.000000621 0.000000654 0.000001786 26 6 -0.000000034 -0.000000742 -0.000000961 27 6 -0.000000011 -0.000000147 -0.000000408 28 6 0.000000231 -0.000000579 -0.000001010 29 6 -0.000000263 -0.000000114 -0.000000587 30 6 -0.000000018 -0.000000264 -0.000000902 31 6 -0.000000521 -0.000000445 -0.000000744 32 1 0.000000026 -0.000000097 -0.000000323 33 1 0.000000238 -0.000000370 0.000000348 34 1 0.000000345 -0.000000425 0.000000362 35 1 -0.000000419 0.000000404 -0.000000519 36 1 -0.000000378 0.000000470 -0.000000444 37 1 -0.000000356 0.000000197 -0.000000851 38 1 -0.000000100 0.000000374 0.000000455 39 1 -0.000000371 0.000000858 0.000000407 40 1 0.000000040 0.000000191 0.000000533 41 1 -0.000000466 0.000001205 0.000000674 42 1 0.000000394 -0.000000402 0.000001261 43 1 0.000000442 -0.000001148 -0.000000672 44 1 0.000000162 0.000000481 0.000001584 45 1 0.000000263 -0.000000979 -0.000000938 46 1 -0.000000092 0.000000096 -0.000000391 47 1 0.000000144 -0.000000863 -0.000001118 48 1 -0.000000261 0.000000193 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001786 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000090 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 2.18D-11 DEPred=-2.08D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.46580827D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 -0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94198 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 -0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95711 0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 -0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17762 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 -0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 -0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D1 0.00527 -0.00000 0.00000 -0.00002 -0.00002 0.00525 D2 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00481 0.00000 0.00000 0.00001 0.00001 -0.00479 D4 3.12486 0.00000 0.00000 0.00001 0.00001 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00001 0.00001 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01687 0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00001 0.00001 1.93617 D14 -2.27057 -0.00000 0.00000 0.00001 0.00001 -2.27056 D15 -0.20050 -0.00000 0.00000 0.00001 0.00001 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02249 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99059 0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00001 0.00001 -0.00411 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 -0.00001 -0.00001 -3.12615 D24 -0.00321 -0.00000 0.00000 -0.00001 -0.00001 -0.00322 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00001 -0.00001 0.01893 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00001 0.00001 -0.00967 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91611 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 -0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00001 -0.00001 -2.99483 D33 -2.98586 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94014 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08919 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16895 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88659 -0.00000 0.00000 -0.00002 -0.00002 1.88657 D64 -1.23761 -0.00000 0.00000 0.00000 0.00000 -1.23760 D65 -2.23445 -0.00000 0.00000 -0.00001 -0.00001 -2.23446 D66 0.92455 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14731 -0.00000 0.00000 -0.00001 -0.00001 -0.14732 D68 3.01169 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00369 -0.00000 0.00000 -0.00001 -0.00001 0.00367 D86 -3.12476 -0.00000 0.00000 -0.00001 -0.00001 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D89 -2.95819 -0.00000 0.00000 -0.00006 -0.00006 -2.95825 D90 0.18626 -0.00000 0.00000 -0.00006 -0.00006 0.18620 D91 0.20057 -0.00000 0.00000 -0.00007 -0.00007 0.20050 D92 -2.93817 -0.00000 0.00000 -0.00007 -0.00007 -2.93823 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 -0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.661201D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748104 -1.666342 2.622480 2 9 0 -3.555398 -0.966416 1.769291 3 9 0 -6.962338 -0.892100 -1.447334 4 8 0 -0.771057 0.250107 -1.225935 5 7 0 -2.107286 1.983591 0.748232 6 7 0 1.548475 -1.080827 0.259654 7 7 0 -1.831400 2.689220 -0.369659 8 7 0 -3.692633 3.487774 0.625290 9 7 0 8.589018 0.983223 -1.724636 10 6 0 -1.492579 -0.226755 -0.115884 11 6 0 -0.878227 -1.597559 0.293007 12 6 0 -1.353531 0.788747 1.046296 13 6 0 -2.971504 -0.419542 -0.464818 14 6 0 -0.803507 -2.546903 -0.904053 15 6 0 0.481440 -1.427273 0.908635 16 6 0 -3.932298 -0.775423 0.481623 17 6 0 -3.422678 -0.232972 -1.772411 18 6 0 2.645158 -0.978010 1.082925 19 6 0 -5.275447 -0.939931 0.183823 20 6 0 -4.760321 -0.388421 -2.123522 21 6 0 -3.225102 2.461877 1.316288 22 6 0 2.398282 -1.257589 2.404484 23 6 0 -5.667545 -0.739274 -1.133406 24 6 0 3.930253 -0.573912 0.500098 25 6 0 -2.810310 3.580034 -0.396349 26 6 0 5.129159 -0.655824 1.223961 27 6 0 3.962954 -0.088767 -0.816029 28 6 0 6.328583 -0.255188 0.657066 29 6 0 5.157640 0.313091 -1.393438 30 6 0 6.348405 0.233658 -0.657673 31 6 0 7.583534 0.646731 -1.246550 32 1 0 -1.543338 -2.020641 1.053516 33 1 0 -0.298602 1.051314 1.156147 34 1 0 -1.723737 0.385121 1.987498 35 1 0 -0.125568 -2.143521 -1.657501 36 1 0 -1.792202 -2.676839 -1.352167 37 1 0 -0.433344 -3.525590 -0.587634 38 1 0 -0.968632 1.203506 -1.299698 39 1 0 -2.689896 0.035179 -2.525502 40 1 0 -5.988764 -1.212168 0.953025 41 1 0 -5.102125 -0.241711 -3.142310 42 1 0 -3.647401 2.040616 2.217592 43 1 0 3.080202 -1.234554 3.243034 44 1 0 -2.879188 4.322348 -1.179237 45 1 0 5.130921 -1.048337 2.236133 46 1 0 3.033771 -0.031095 -1.373147 47 1 0 7.253802 -0.322575 1.220385 48 1 0 5.177853 0.690740 -2.410808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442742 0.000000 3 F 8.752929 4.686091 0.000000 4 O 4.559707 4.266599 6.299653 0.000000 5 N 4.998807 3.441240 6.054886 2.947509 0.000000 6 N 2.562493 5.323684 8.682360 3.059181 4.795201 7 N 5.880277 4.572849 6.349312 2.794067 1.350446 8 N 7.090404 4.600802 5.845515 4.737630 2.188837 9 N 9.348665 12.786534 15.666474 9.401976 11.023916 10 C 3.819910 2.890710 5.668661 1.407197 2.451569 11 C 2.841853 3.121698 6.367329 2.394272 3.813457 12 C 3.595649 2.907152 6.364131 2.406750 1.443829 13 C 4.992135 2.373025 4.137077 2.422746 2.827262 14 C 3.952129 4.149411 6.400370 2.815657 4.995524 15 C 1.750865 4.153213 7.826036 2.989773 4.285000 16 C 5.223330 1.355221 3.593832 3.736431 3.318721 17 C 6.226158 3.619283 3.615152 2.750108 3.605142 18 C 2.538276 6.238439 9.935471 4.302281 5.609707 19 C 6.538952 2.339440 2.347033 4.867560 4.347733 20 C 7.382437 4.115813 2.357923 4.138552 4.572965 21 C 5.876624 3.473831 5.731815 4.168593 1.341998 22 C 1.713969 5.994544 10.128737 5.049535 5.792112 23 C 7.491775 3.597001 1.341043 4.996302 4.861070 24 C 3.977937 7.602623 11.069882 5.075481 6.561575 25 C 7.021403 5.090713 6.192244 3.991889 2.086369 26 C 4.708572 8.707202 12.385312 6.452538 7.717445 27 C 4.964609 7.998734 10.972962 4.763792 6.602226 28 C 6.082430 9.971758 13.471553 7.362465 8.728363 29 C 6.284088 9.357190 12.179871 5.931396 7.756059 30 C 6.762602 10.267212 13.381584 7.142123 8.748574 31 C 8.187968 11.652182 14.628422 8.364026 9.983904 32 H 2.799622 2.381619 6.073996 3.308868 4.055257 33 H 3.260581 3.879935 7.413525 2.557237 2.075300 34 H 3.274402 2.286754 6.393145 3.354397 2.058640 35 H 4.394229 4.989210 6.953535 2.516417 5.171828 36 H 4.824115 3.972142 5.470344 3.102528 5.121578 37 H 3.893258 4.674579 7.092399 3.844134 5.910812 38 H 5.154289 4.562742 6.351211 0.976446 2.469632 39 H 6.420027 4.494167 4.502894 2.327448 3.853969 40 H 6.955483 2.578364 2.609984 5.840427 5.031967 41 H 8.335920 5.200134 2.599297 4.761568 5.390486 42 H 5.764195 3.041657 5.746418 4.830855 2.129372 43 H 2.451573 6.802573 11.089159 6.083428 6.594735 44 H 7.967102 6.092791 6.628307 4.585799 3.127419 45 H 4.443003 8.699240 12.642755 6.964568 7.987369 46 H 4.885013 7.359816 10.033396 3.818044 5.915207 47 H 6.789381 10.842261 14.475488 8.408972 9.652528 48 H 7.107216 9.822885 12.280795 6.081744 8.045138 6 7 8 9 10 6 N 0.000000 7 N 5.102239 0.000000 8 N 6.962400 2.256502 0.000000 9 N 7.600457 10.645726 12.752798 0.000000 10 C 3.180955 2.946542 4.380332 10.280599 0.000000 11 C 2.481331 4.441186 5.821676 10.017986 1.556831 12 C 3.540586 2.417661 3.596303 10.323282 1.549593 13 C 4.625188 3.312596 4.120132 11.713264 1.531712 14 C 3.005896 5.362753 6.863182 10.067505 2.545411 15 C 1.296058 4.891705 6.454522 8.858749 2.527376 16 C 5.493762 4.140314 4.272345 12.835255 2.571047 17 C 5.436957 3.610967 4.434614 12.073204 2.543502 18 C 1.375158 5.966418 7.766611 6.859905 4.372915 19 C 6.825798 5.033740 4.722792 14.126717 3.861158 20 C 6.779370 4.596356 4.870402 13.425549 3.838605 21 C 6.037737 2.199206 1.322319 12.288493 3.504497 22 C 2.313810 6.415870 7.923588 7.771491 4.749071 23 C 7.357188 5.201335 4.986104 14.372409 4.327629 24 C 2.446966 6.678409 8.638365 5.392421 5.468734 25 C 6.415058 1.323830 1.353053 11.766582 4.038157 26 C 3.732535 7.885323 9.764826 4.832320 6.769542 27 C 2.823293 6.441350 8.571876 4.834791 5.502006 28 C 4.867140 8.735503 10.697455 3.509378 7.859315 29 C 4.207349 7.452569 9.616715 3.511855 6.793304 30 C 5.060503 8.545288 10.632860 2.592413 7.873153 31 C 6.455621 9.673763 11.778254 1.163095 9.187884 32 H 3.327578 4.928609 5.928362 10.927303 2.141985 33 H 2.959970 2.712985 4.211602 9.343090 2.162661 34 H 3.980179 3.297977 3.919007 10.976820 2.202735 35 H 2.758119 5.284295 7.046032 9.258782 2.814124 36 H 4.037987 5.455405 6.747180 11.013832 2.760631 37 H 3.259198 6.373848 7.828246 10.150132 3.496690 38 H 3.739731 1.953634 4.042727 9.569627 1.929140 39 H 5.192914 3.525422 4.780521 11.346985 2.703412 40 H 7.570204 5.852691 5.241096 14.983368 4.725388 41 H 7.517177 5.193802 5.485484 13.818743 4.710446 42 H 6.369777 3.226827 2.152147 12.899193 3.902479 43 H 3.357138 7.250613 8.661654 7.742308 5.762665 44 H 7.132244 2.102471 2.148144 11.956879 4.873166 45 H 4.091631 8.320660 10.051180 5.636786 7.076562 46 H 2.444193 5.663655 7.849885 5.658017 4.701790 47 H 5.835127 9.702579 11.605918 3.487270 8.848388 48 H 4.841715 7.569005 9.784009 3.491765 7.113588 11 12 13 14 15 11 C 0.000000 12 C 2.547118 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529638 3.902941 3.069007 0.000000 15 C 1.502228 2.880418 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482001 17 C 3.549969 3.642854 1.395766 3.601163 4.884311 18 C 3.663611 4.371759 5.852716 4.278177 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729935 4.799968 2.439699 4.669318 6.144042 21 C 4.799370 2.524884 3.396944 5.990152 5.387961 22 C 3.912726 4.484224 6.145716 4.781235 2.437343 23 C 5.070393 5.069188 2.796047 5.194131 6.515619 24 C 4.920591 5.483935 6.970591 5.317218 3.576232 25 C 5.569167 3.463338 4.003408 6.467177 6.132839 26 C 6.151603 6.644066 8.278197 6.580361 4.721849 27 C 5.190707 5.701166 6.951220 5.363704 4.109380 28 C 7.339796 7.762485 9.368951 7.652173 5.968765 29 C 6.551821 6.969497 8.214746 6.629806 5.495020 30 C 7.515408 7.907683 9.344761 7.677374 6.295498 31 C 8.888671 9.227592 10.637522 8.981039 7.706235 32 H 1.095328 2.815801 2.628405 2.157864 2.114900 33 H 2.845611 1.092650 3.454757 4.176903 2.610196 34 H 2.741753 1.088957 2.866751 4.219557 3.051479 35 H 2.160799 4.173320 3.534678 1.090872 2.732495 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704251 4.013088 1.093147 2.734701 38 H 3.223484 2.413268 2.709761 3.774834 3.728330 39 H 3.727194 3.887348 2.128965 3.585346 4.897901 40 H 5.167373 5.049529 3.426718 5.667199 6.473931 41 H 5.610797 5.714737 3.426387 5.366732 6.999422 42 H 4.960713 2.863730 3.701964 6.235201 5.548599 43 H 4.950110 5.345782 7.143918 5.831277 3.498589 44 H 6.420019 4.446006 4.796294 7.181280 6.979339 45 H 6.339340 6.843881 8.563866 6.879237 4.850105 46 H 4.531402 5.076836 6.085990 4.612379 3.697328 47 H 8.283448 8.680526 10.363696 8.624448 6.868947 48 H 7.015913 7.390545 8.451723 6.966298 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607990 6.747344 0.000000 19 C 1.385567 2.785570 7.971563 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417148 4.103816 6.807880 4.130216 4.723705 22 C 6.633712 7.237394 1.373183 7.994896 8.514922 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865155 7.703643 1.467805 9.218401 9.079860 25 C 4.582542 4.099702 7.261277 5.181079 4.747031 26 C 9.092600 9.071437 2.508776 10.460327 10.444088 27 C 8.030591 7.448692 2.476563 9.331250 8.825806 28 C 10.275559 10.049375 3.777757 11.633845 11.432988 29 C 9.344928 8.606024 3.756578 10.625776 9.969508 30 C 10.392743 9.845529 4.267536 11.713213 11.222277 31 C 11.731305 11.053828 5.696824 13.035217 12.418188 32 H 2.754045 3.835823 4.316415 3.981575 4.806942 33 H 4.122584 4.470536 3.576205 5.447885 5.721538 34 H 2.914149 4.171972 4.665150 4.198053 5.169109 35 H 4.575887 3.812392 4.067588 5.600032 4.977799 36 H 3.399733 2.967750 5.339087 4.184390 3.826431 37 H 4.577053 4.602298 4.331063 5.543171 5.560891 38 H 3.984041 2.882580 4.847203 5.034264 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084566 42 H 3.320366 4.597806 7.070776 3.958587 5.097458 43 H 7.550587 8.273167 2.218366 8.902946 9.538851 44 H 5.463951 4.625816 7.983080 5.940671 5.159620 45 H 9.235515 9.481418 2.741141 10.607366 10.829531 46 H 7.247090 6.471931 2.660819 8.502543 7.838279 47 H 11.219612 11.088376 4.657048 12.587203 12.470975 48 H 9.670091 8.673519 4.626602 10.893241 10.000722 21 22 23 24 25 21 C 0.000000 22 C 6.829426 0.000000 23 C 4.713162 8.822862 0.000000 24 C 7.815452 2.537919 9.737217 0.000000 25 C 2.086972 7.640464 5.231010 7.968317 0.000000 26 C 8.917526 3.035365 11.051379 1.402877 9.143471 27 C 7.919641 3.766436 9.657660 1.403077 7.714489 28 C 9.954392 4.416508 12.138666 2.424502 9.966844 29 C 9.068090 4.950283 10.879325 2.424609 8.669217 30 C 10.025644 5.215754 12.064658 2.800012 9.754414 31 C 11.255644 6.621429 13.323848 4.229328 10.833241 32 H 4.794825 4.236005 4.840828 5.688540 5.922405 33 H 3.252650 3.763319 6.105228 4.577661 3.887588 34 H 2.649063 4.456840 5.153439 5.924501 4.131686 35 H 6.297636 4.863581 5.741088 4.854749 6.446504 36 H 5.964919 5.804038 4.338237 6.371787 6.410818 37 H 6.875216 4.702629 5.954686 5.379270 7.495095 38 H 3.676756 5.577999 5.087419 5.513398 3.139379 39 H 4.575440 7.201776 3.376996 7.304219 4.136881 40 H 4.611767 8.511836 2.163332 9.949844 5.906655 41 H 5.541813 9.383765 2.145451 9.744811 5.234352 42 H 1.080808 6.889367 4.799788 8.197950 3.146937 43 H 7.558625 1.081069 9.793958 2.946647 8.433475 44 H 3.131877 8.475285 5.779018 8.553480 1.081059 45 H 9.109931 2.745804 11.316191 2.163446 9.561115 46 H 7.254065 4.022267 8.733378 2.146480 6.938852 47 H 10.842961 5.084527 13.140593 3.409980 10.914694 48 H 9.361508 5.891438 11.013599 3.410166 8.730225 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812781 6.127526 8.077198 7.505796 8.383891 33 H 5.690300 4.832196 6.773154 6.067614 6.938387 34 H 6.973431 6.357892 8.186569 7.667416 8.495843 35 H 6.174806 4.652537 7.111897 5.832405 6.968713 36 H 7.656773 6.333038 8.709107 7.565823 8.673107 37 H 6.516048 5.584922 7.613702 6.829633 7.754287 38 H 6.856312 5.120981 7.694548 6.191352 7.408903 39 H 8.699056 6.870085 9.567968 7.933639 9.231417 40 H 11.135131 10.169969 12.358011 11.492372 12.525594 41 H 11.131711 9.360055 12.045601 10.422530 11.726638 42 H 9.235047 8.464905 10.355009 9.672260 10.556912 43 H 2.934247 4.309068 4.265954 5.311103 5.296443 44 H 9.730939 8.148912 10.445520 8.983910 10.106330 45 H 1.085615 3.405966 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151672 3.401293 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250135 3.316143 0.000000 34 H 9.856613 2.586998 1.779317 0.000000 35 H 8.208815 3.061827 4.260696 4.715315 0.000000 36 H 9.947949 2.505961 4.735146 4.531407 1.776323 37 H 9.061610 2.488038 4.899692 4.856962 1.774671 38 H 8.570436 4.032744 2.550152 3.470677 3.470067 39 H 10.370781 4.283732 4.506146 4.628508 3.475045 40 H 13.874470 4.519463 6.127198 4.670323 6.485316 41 H 12.857262 5.782258 6.574380 6.174249 5.530611 42 H 11.835417 4.719742 3.649635 2.548350 6.702735 43 H 6.631410 5.175813 4.582206 5.222792 5.926080 44 H 11.089782 6.855887 4.776307 5.183149 7.044048 45 H 4.584501 6.847604 5.920695 7.007350 6.632533 46 H 4.601720 5.549496 4.321302 5.839611 3.811118 47 H 2.670963 8.961079 7.676621 9.038004 8.127311 48 H 2.672964 8.032903 6.545590 8.189656 6.060263 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967127 4.812268 0.000000 39 H 3.088302 4.639659 2.414608 0.000000 40 H 5.007026 6.211944 6.009323 4.953640 0.000000 41 H 4.482192 6.253618 4.750750 2.505188 4.301125 42 H 6.199946 7.012996 4.499765 5.237894 4.202584 43 H 6.851013 5.680482 6.555426 8.257255 9.353651 44 H 7.085200 8.241498 3.659496 4.497564 6.696781 45 H 7.966024 6.713530 7.401178 9.220214 11.194668 46 H 5.503673 4.984918 4.189137 5.838894 9.392132 47 H 9.694884 8.521764 8.734310 10.631876 13.275105 48 H 7.813000 7.251685 6.267119 7.895847 11.816504 41 42 43 44 45 41 H 0.000000 42 H 6.004480 0.000000 43 H 10.426352 7.552411 0.000000 44 H 5.442953 4.163520 9.270921 0.000000 45 H 11.588508 9.305961 2.292155 10.230877 0.000000 46 H 8.328691 7.862789 4.770702 7.345281 4.296478 47 H 13.103762 11.198898 4.726706 11.402236 2.462742 48 H 10.348068 10.056310 6.330310 8.923075 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4996538019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4453054012 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000001 -0.000000 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3188 639. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1535. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2557 210. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000563 -0.000001617 -0.000000556 2 9 0.000000157 -0.000000209 0.000000330 3 9 -0.000000290 0.000000881 0.000000770 4 8 -0.000000355 0.000000303 0.000000157 5 7 -0.000000003 0.000000048 0.000000823 6 7 0.000000037 -0.000000760 -0.000000606 7 7 0.000000695 0.000000674 0.000001303 8 7 0.000000866 0.000000452 0.000002068 9 7 -0.000000301 -0.000000279 -0.000000919 10 6 -0.000000014 0.000000165 0.000000134 11 6 -0.000000041 -0.000000141 -0.000000372 12 6 0.000000145 -0.000000093 0.000000361 13 6 0.000000020 0.000000354 0.000000264 14 6 -0.000000354 0.000000361 -0.000000445 15 6 -0.000000001 0.000000605 -0.000000352 16 6 0.000000097 0.000000149 0.000000404 17 6 -0.000000248 0.000000706 0.000000423 18 6 -0.000000027 -0.000000784 -0.000000581 19 6 -0.000000101 0.000000332 0.000000519 20 6 -0.000000305 0.000000908 0.000000580 21 6 0.000000122 -0.000000357 0.000001008 22 6 0.000000100 -0.000000186 -0.000000460 23 6 -0.000000167 0.000000747 0.000000631 24 6 0.000000114 -0.000000564 -0.000000629 25 6 -0.000000308 -0.000000369 0.000000744 26 6 0.000000312 -0.000000675 -0.000000863 27 6 -0.000000138 -0.000000058 -0.000000707 28 6 0.000000009 -0.000000721 -0.000001009 29 6 -0.000000080 0.000000034 -0.000000630 30 6 -0.000000071 -0.000000364 -0.000000813 31 6 0.000000023 -0.000000153 -0.000000935 32 1 0.000000008 -0.000000255 -0.000000303 33 1 0.000000241 -0.000000232 0.000000327 34 1 0.000000303 -0.000000388 0.000000381 35 1 -0.000000366 0.000000465 -0.000000544 36 1 -0.000000392 0.000000491 -0.000000422 37 1 -0.000000334 0.000000171 -0.000000863 38 1 -0.000000071 0.000000382 0.000000483 39 1 -0.000000334 0.000000855 0.000000413 40 1 0.000000063 0.000000186 0.000000582 41 1 -0.000000455 0.000001198 0.000000698 42 1 0.000000513 -0.000000268 0.000000976 43 1 0.000000342 -0.000001030 -0.000000778 44 1 0.000000174 0.000000557 0.000001567 45 1 0.000000253 -0.000001004 -0.000001029 46 1 -0.000000249 0.000000138 -0.000000454 47 1 0.000000143 -0.000000899 -0.000001120 48 1 -0.000000297 0.000000246 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000491 RMS 0.000000102 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 3.05D-11 DEPred=-3.66D-11 R=-8.32D-01 Trust test=-8.32D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.74648458D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Quartic linear search produced a step of -0.72328. Iteration 1 RMS(Cart)= 0.00003663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 -0.00000 0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 -0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65922 -0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 0.00000 0.00000 -0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 -0.00000 0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 0.00000 -0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 -0.00000 0.00000 2.55690 R15 2.19793 -0.00000 -0.00000 0.00000 -0.00000 2.19793 R16 2.94198 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 0.00000 -0.00000 0.00000 2.92831 R18 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 -0.00000 0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 -0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 -0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 -0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 -0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 -0.00000 0.00000 2.61834 R30 2.62987 -0.00000 -0.00000 0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 -0.00000 0.00000 2.04930 R32 2.59494 0.00000 -0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 0.00000 -0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 -0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 -0.00000 0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 -0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 -0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 -0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 -0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 -0.00000 0.00000 2.70102 A1 1.56037 0.00000 -0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 0.00000 1.86160 A3 2.09053 -0.00000 -0.00000 0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 -0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 0.00000 2.26842 A6 1.95712 -0.00000 -0.00000 0.00000 -0.00000 1.95712 A7 1.78977 -0.00000 -0.00000 0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 -0.00000 0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 -0.00000 0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 -0.00000 0.00000 1.92265 A13 1.90713 -0.00000 -0.00000 0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 0.00000 1.91769 A15 1.93929 -0.00000 -0.00000 0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 -0.00000 0.00000 1.85755 A18 1.92501 -0.00000 -0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 -0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 0.00000 0.00000 -0.00000 0.00000 1.91841 A22 1.90278 -0.00000 -0.00000 0.00000 -0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 -0.00000 0.00000 1.89601 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 -0.00000 0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 0.00000 2.03434 A30 1.91917 -0.00000 -0.00000 0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 -0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 -0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 0.00000 1.89956 A34 1.89710 0.00000 -0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 -0.00000 0.00000 2.12177 A38 2.17762 -0.00000 -0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 -0.00000 0.00000 2.08186 A40 2.04551 -0.00000 -0.00000 0.00000 -0.00000 2.04551 A41 2.15579 -0.00000 -0.00000 0.00000 -0.00000 2.15579 A42 2.13190 0.00000 -0.00000 0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 -0.00000 0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 -0.00000 0.00000 2.09660 A45 2.00156 0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 -0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 -0.00000 0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 -0.00000 0.00000 2.12185 A51 2.06749 -0.00000 -0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 -0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 -0.00000 0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 -0.00000 0.00000 2.14068 A56 2.21432 0.00000 0.00000 -0.00000 0.00000 2.21432 A57 1.92203 -0.00000 -0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 0.00000 -0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 -0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 -0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 -0.00000 0.00000 2.12766 A63 2.12618 0.00000 -0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 -0.00000 0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 -0.00000 0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 -0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 -0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 -0.00000 -0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 -0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 0.00000 0.00000 -0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 -0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 0.00000 0.00000 -0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 -0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 -0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 -0.00000 0.00000 3.14069 A85 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14090 D1 0.00525 0.00000 0.00001 -0.00000 0.00001 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00479 -0.00000 -0.00001 0.00000 -0.00001 -0.00480 D4 3.12487 -0.00000 -0.00001 -0.00000 -0.00001 3.12487 D5 -2.84285 -0.00000 0.00000 -0.00000 0.00000 -2.84285 D6 -0.75878 0.00000 0.00000 -0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 -0.00000 0.00000 1.35409 D8 3.00362 -0.00000 -0.00000 0.00000 -0.00000 3.00362 D9 0.01504 -0.00000 -0.00000 0.00000 -0.00000 0.01504 D10 -1.01686 -0.00000 -0.00000 0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 -0.00000 0.00000 -0.00000 1.05958 D12 3.12965 -0.00000 -0.00000 0.00000 -0.00000 3.12965 D13 1.93617 0.00000 -0.00000 0.00000 -0.00000 1.93617 D14 -2.27056 0.00000 -0.00000 0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 -0.00001 0.00000 -0.00000 -0.20050 D16 -0.02249 -0.00000 -0.00000 0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 -0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 0.00000 -2.99060 D19 0.15702 0.00000 0.00000 -0.00000 0.00000 0.15702 D20 -0.00411 -0.00000 -0.00001 0.00000 -0.00001 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 0.00000 3.12128 D22 0.00028 0.00000 -0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 0.00000 0.00000 0.00000 0.00001 -3.12614 D24 -0.00322 0.00000 0.00001 -0.00000 0.00001 -0.00321 D25 3.13082 -0.00000 -0.00000 0.00000 -0.00000 3.13082 D26 0.01893 0.00000 0.00001 -0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 -0.00000 0.00000 -3.12899 D28 -0.00967 -0.00000 -0.00001 0.00000 -0.00001 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 -0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 -0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 -0.00000 0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 -0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 -0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 -0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 -0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 -0.00000 0.00000 -0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 -0.00000 0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 -0.00000 0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 -0.00000 0.00000 1.21289 D48 -3.04498 -0.00000 0.00000 -0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 -0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 -0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 0.00000 2.19176 D54 1.11657 0.00000 -0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 -0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 -0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 -0.00000 0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 -0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 -0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 -0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 -0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 -0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00001 -0.00001 0.00000 1.88657 D64 -1.23760 0.00000 -0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 0.00000 0.00001 -0.00001 0.00000 -2.23446 D66 0.92455 -0.00000 -0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 0.00000 0.00001 -0.00001 0.00000 -0.14732 D68 3.01169 -0.00000 -0.00000 -0.00000 -0.00000 3.01169 D69 -0.00364 0.00000 0.00000 -0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 -0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 -0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 -0.00000 0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 -0.00000 0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 -0.00000 0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 -0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00367 0.00000 0.00001 -0.00000 0.00001 0.00368 D86 -3.12476 0.00000 0.00001 0.00000 0.00001 -3.12476 D87 3.12871 0.00000 0.00000 -0.00000 0.00000 3.12871 D88 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95825 0.00000 0.00004 0.00002 0.00006 -2.95819 D90 0.18620 0.00000 0.00004 0.00002 0.00006 0.18626 D91 0.20050 0.00000 0.00005 0.00002 0.00007 0.20057 D92 -2.93823 0.00000 0.00005 0.00002 0.00007 -2.93816 D93 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 -0.00000 0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 -0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 -0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 -0.00000 0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00001 0.00000 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00001 0.00000 0.00001 -3.11828 D105 3.13128 -0.00000 -0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 -0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 -0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 -0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 -0.00000 0.00000 -3.13920 D111 3.12315 0.00000 -0.00000 -0.00000 -0.00001 3.12314 D112 -0.01171 -0.00000 -0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 -0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 -0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 -0.00000 0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 -0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 -0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 -0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 -0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.542022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666334 2.622488 2 9 0 -3.555398 -0.966402 1.769298 3 9 0 -6.962338 -0.892111 -1.447328 4 8 0 -0.771058 0.250098 -1.225939 5 7 0 -2.107285 1.983596 0.748217 6 7 0 1.548476 -1.080831 0.259657 7 7 0 -1.831397 2.689218 -0.369677 8 7 0 -3.692633 3.487777 0.625265 9 7 0 8.589016 0.983236 -1.724629 10 6 0 -1.492579 -0.226756 -0.115883 11 6 0 -0.878227 -1.597558 0.293016 12 6 0 -1.353530 0.788753 1.046290 13 6 0 -2.971504 -0.419546 -0.464816 14 6 0 -0.803508 -2.546909 -0.904040 15 6 0 0.481440 -1.427269 0.908642 16 6 0 -3.932298 -0.775419 0.481628 17 6 0 -3.422678 -0.232986 -1.772410 18 6 0 2.645159 -0.978009 1.082927 19 6 0 -5.275447 -0.939929 0.183830 20 6 0 -4.760321 -0.388437 -2.123520 21 6 0 -3.225104 2.461884 1.316268 22 6 0 2.398284 -1.257576 2.404489 23 6 0 -5.667545 -0.739283 -1.133402 24 6 0 3.930253 -0.573913 0.500099 25 6 0 -2.810310 3.580029 -0.396376 26 6 0 5.129169 -0.655892 1.223938 27 6 0 3.962943 -0.088701 -0.816003 28 6 0 6.328593 -0.255253 0.657045 29 6 0 5.157629 0.313161 -1.393410 30 6 0 6.348404 0.233663 -0.657669 31 6 0 7.583533 0.646740 -1.246544 32 1 0 -1.543338 -2.020636 1.053527 33 1 0 -0.298602 1.051322 1.156138 34 1 0 -1.723736 0.385134 1.987495 35 1 0 -0.125570 -2.143530 -1.657490 36 1 0 -1.792203 -2.676847 -1.352152 37 1 0 -0.433344 -3.525594 -0.587616 38 1 0 -0.968632 1.203497 -1.299707 39 1 0 -2.689896 0.035160 -2.525503 40 1 0 -5.988764 -1.212161 0.953033 41 1 0 -5.102125 -0.241735 -3.142309 42 1 0 -3.647404 2.040628 2.217574 43 1 0 3.080204 -1.234528 3.243038 44 1 0 -2.879188 4.322339 -1.179268 45 1 0 5.130938 -1.048464 2.236087 46 1 0 3.033753 -0.030981 -1.373104 47 1 0 7.253820 -0.322692 1.220344 48 1 0 5.177835 0.690863 -2.410761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442745 0.000000 3 F 8.752930 4.686091 0.000000 4 O 4.559710 4.266599 6.299652 0.000000 5 N 4.998814 3.441239 6.054887 2.947509 0.000000 6 N 2.562494 5.323686 8.682360 3.059183 4.795205 7 N 5.880283 4.572849 6.349316 2.794067 1.350446 8 N 7.090411 4.600800 5.845514 4.737628 2.188837 9 N 9.348663 12.786531 15.666475 9.401976 11.023908 10 C 3.819913 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394273 3.813458 12 C 3.595655 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373025 4.137077 2.422745 2.827263 14 C 3.952128 4.149414 6.400368 2.815656 4.995524 15 C 1.750866 4.153214 7.826035 2.989774 4.285001 16 C 5.223332 1.355221 3.593833 3.736430 3.318721 17 C 6.226159 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238440 9.935470 4.302283 5.609711 19 C 6.538954 2.339440 2.347033 4.867560 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572966 21 C 5.876631 3.473827 5.731812 4.168591 1.341998 22 C 1.713969 5.994545 10.128737 5.049536 5.792114 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602623 11.069881 5.075483 6.561576 25 C 7.021410 5.090710 6.192244 3.991887 2.086369 26 C 4.708572 8.707212 12.385315 6.452549 7.717479 27 C 4.964607 7.998724 10.972959 4.763780 6.602187 28 C 6.082429 9.971766 13.471556 7.362475 8.728390 29 C 6.284085 9.357181 12.179868 5.931387 7.756023 30 C 6.762599 10.267211 13.381584 7.142124 8.748569 31 C 8.187965 11.652180 14.628423 8.364026 9.983897 32 H 2.799622 2.381622 6.073995 3.308868 4.055258 33 H 3.260588 3.879935 7.413525 2.557237 2.075300 34 H 3.274408 2.286754 6.393146 3.354398 2.058640 35 H 4.394228 4.989211 6.953533 2.516415 5.171827 36 H 4.824114 3.972144 5.470342 3.102528 5.121578 37 H 3.893256 4.674583 7.092398 3.844133 5.910813 38 H 5.154293 4.562741 6.351211 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327446 3.853970 40 H 6.955485 2.578363 2.609984 5.840426 5.031967 41 H 8.335920 5.200134 2.599296 4.761567 5.390488 42 H 5.764203 3.041652 5.746413 4.830853 2.129372 43 H 2.451574 6.802574 11.089159 6.083427 6.594732 44 H 7.967108 6.092789 6.628308 4.585797 3.127419 45 H 4.443004 8.699256 12.642758 6.964584 7.987429 46 H 4.885009 7.359797 10.033389 3.818016 5.915133 47 H 6.789381 10.842274 14.475493 8.408986 9.652573 48 H 7.107212 9.822870 12.280791 6.081727 8.045078 6 7 8 9 10 6 N 0.000000 7 N 5.102242 0.000000 8 N 6.962404 2.256502 0.000000 9 N 7.600458 10.645716 12.752789 0.000000 10 C 3.180957 2.946543 4.380331 10.280598 0.000000 11 C 2.481331 4.441188 5.821676 10.017987 1.556832 12 C 3.540590 2.417661 3.596303 10.323276 1.549594 13 C 4.625189 3.312598 4.120130 11.713263 1.531712 14 C 3.005894 5.362754 6.863180 10.067511 2.545411 15 C 1.296058 4.891706 6.454523 8.858749 2.527377 16 C 5.493763 4.140316 4.272343 12.835254 2.571047 17 C 5.436957 3.610971 4.434613 12.073204 2.543502 18 C 1.375158 5.966420 7.766615 6.859904 4.372916 19 C 6.825799 5.033743 4.722791 14.126716 3.861158 20 C 6.779370 4.596360 4.870402 13.425550 3.838605 21 C 6.037741 2.199207 1.322319 12.288485 3.504495 22 C 2.313810 6.415870 7.923590 7.771487 4.749071 23 C 7.357189 5.201339 4.986103 14.372409 4.327629 24 C 2.446966 6.678409 8.638367 5.392420 5.468734 25 C 6.415061 1.323830 1.353053 11.766572 4.038156 26 C 3.732530 7.885357 9.764865 4.832320 6.769551 27 C 2.823299 6.441306 8.571831 4.834790 5.501995 28 C 4.867136 8.735531 10.697488 3.509378 7.859323 29 C 4.207354 7.452527 9.616671 3.511855 6.793294 30 C 5.060503 8.545282 10.632855 2.592413 7.873152 31 C 6.455622 9.673754 11.778246 1.163095 9.187883 32 H 3.327578 4.928612 5.928363 10.927304 2.141985 33 H 2.959975 2.712983 4.211601 9.343083 2.162661 34 H 3.980182 3.297977 3.919007 10.976814 2.202735 35 H 2.758118 5.284294 7.046029 9.258789 2.814123 36 H 4.037986 5.455406 6.747178 11.013839 2.760631 37 H 3.259195 6.373849 7.828245 10.150139 3.496690 38 H 3.739733 1.953634 4.042725 9.569624 1.929140 39 H 5.192913 3.525427 4.780521 11.346986 2.703412 40 H 7.570205 5.852693 5.241094 14.983367 4.725387 41 H 7.517176 5.193807 5.485484 13.818745 4.710446 42 H 6.369781 3.226828 2.152147 12.899186 3.902477 43 H 3.357138 7.250608 8.661652 7.742299 5.762664 44 H 7.132247 2.102471 2.148144 11.956869 4.873165 45 H 4.091620 8.320720 10.051250 5.636787 7.076577 46 H 2.444206 5.663571 7.849802 5.658017 4.701766 47 H 5.835122 9.702626 11.605974 3.487271 8.848401 48 H 4.841723 7.568935 9.783935 3.491764 7.113572 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482001 17 C 3.549968 3.642855 1.395767 3.601160 4.884310 18 C 3.663611 4.371762 5.852716 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799369 2.524884 3.396941 5.990150 5.387962 22 C 3.912726 4.484225 6.145716 4.781235 2.437344 23 C 5.070392 5.069189 2.796047 5.194129 6.515619 24 C 4.920590 5.483936 6.970591 5.317218 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132840 26 C 6.151598 6.644092 8.278204 6.580342 4.721845 27 C 5.190713 5.701136 6.951212 5.363729 4.109383 28 C 7.339792 7.762504 9.368957 7.652159 5.968762 29 C 6.551827 6.969470 8.214739 6.629829 5.495023 30 C 7.515409 7.907679 9.344761 7.677377 6.295498 31 C 8.888672 9.227586 10.637522 8.981044 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610198 34 H 2.741754 1.088957 2.866751 4.219558 3.051480 35 H 2.160799 4.173320 3.534676 1.090872 2.732495 36 H 2.169515 4.237375 2.696948 1.093255 3.441234 37 H 2.165815 4.704252 4.013088 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774833 3.728330 39 H 3.727192 3.887349 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960712 2.863730 3.701960 6.235199 5.548600 43 H 4.950111 5.345781 7.143917 5.831279 3.498589 44 H 6.420019 4.446006 4.796294 7.181278 6.979339 45 H 6.339329 6.843925 8.563876 6.879199 4.850096 46 H 4.531413 5.076779 6.085974 4.612427 3.697335 47 H 8.283442 8.680558 10.363706 8.624424 6.868943 48 H 7.015922 7.390502 8.451712 6.966336 6.128707 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747344 0.000000 19 C 1.385567 2.785570 7.971563 0.000000 20 C 2.760828 1.391666 8.091355 2.427624 0.000000 21 C 3.417145 4.103814 6.807885 4.130213 4.723702 22 C 6.633712 7.237393 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606402 1.388920 1.387978 24 C 7.865155 7.703643 1.467805 9.218401 9.079860 25 C 4.582540 4.099701 7.261280 5.181077 4.747030 26 C 9.092607 9.071441 2.508775 10.460332 10.444091 27 C 8.030583 7.448686 2.476562 9.331244 8.825802 28 C 10.275565 10.049379 3.777756 11.633850 11.432991 29 C 9.344921 8.606020 3.756577 10.625770 9.969505 30 C 10.392742 9.845529 4.267535 11.713213 11.222277 31 C 11.731304 11.053829 5.696823 13.035216 12.418189 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576209 5.447885 5.721538 34 H 2.914149 4.171973 4.665152 4.198053 5.169110 35 H 4.575886 3.812388 4.067587 5.600031 4.977796 36 H 3.399733 2.967747 5.339086 4.184389 3.826428 37 H 4.577054 4.602295 4.331060 5.543172 5.560889 38 H 3.984040 2.882581 4.847206 5.034264 4.194023 39 H 3.353123 1.084445 6.519976 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845286 2.167312 8.855231 3.403045 1.084566 42 H 3.320361 4.597803 7.070780 3.958581 5.097454 43 H 7.550586 8.273166 2.218366 8.902946 9.538849 44 H 5.463950 4.625817 7.983083 5.940670 5.159621 45 H 9.235526 9.481424 2.741138 10.607374 10.829534 46 H 7.247074 6.471920 2.660819 8.502531 7.838271 47 H 11.219622 11.088383 4.657047 12.587211 12.470980 48 H 9.670079 8.673512 4.626602 10.893231 10.000717 21 22 23 24 25 21 C 0.000000 22 C 6.829428 0.000000 23 C 4.713159 8.822862 0.000000 24 C 7.815454 2.537918 9.737217 0.000000 25 C 2.086972 7.640466 5.231009 7.968318 0.000000 26 C 8.917563 3.035368 11.051382 1.402877 9.143510 27 C 7.919601 3.766430 9.657655 1.403077 7.714443 28 C 9.954422 4.416508 12.138670 2.424502 9.966876 29 C 9.068052 4.950277 10.879321 2.424609 8.669173 30 C 10.025639 5.215751 12.064658 2.800011 9.754409 31 C 11.255638 6.621425 13.323848 4.229327 10.833233 32 H 4.794825 4.236005 4.840827 5.688540 5.922405 33 H 3.252651 3.763321 6.105228 4.577662 3.887587 34 H 2.649064 4.456841 5.153439 5.924501 4.131686 35 H 6.297633 4.863582 5.741086 4.854749 6.446500 36 H 5.964916 5.804039 4.338235 6.371787 6.410815 37 H 6.875215 4.702629 5.954685 5.379268 7.495093 38 H 3.676754 5.577999 5.087419 5.513399 3.139377 39 H 4.575439 7.201775 3.376996 7.304219 4.136881 40 H 4.611763 8.511836 2.163332 9.949845 5.906653 41 H 5.541811 9.383764 2.145451 9.744810 5.234352 42 H 1.080808 6.889370 4.799783 8.197953 3.146937 43 H 7.558625 1.081069 9.793958 2.946644 8.433472 44 H 3.131877 8.475286 5.779019 8.553481 1.081059 45 H 9.109997 2.745813 11.316196 2.163445 9.561183 46 H 7.253991 4.022259 8.733369 2.146481 6.938765 47 H 10.843012 5.084530 13.140599 3.409980 10.914748 48 H 9.361444 5.891431 11.013593 3.410165 8.730148 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428707 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812776 6.127532 8.077194 7.505802 8.383892 33 H 5.690332 4.832159 6.773178 6.067580 6.938382 34 H 6.973454 6.357865 8.186586 7.667391 8.495839 35 H 6.174786 4.652565 7.111883 5.832432 6.968718 36 H 7.656755 6.333061 8.709094 7.565845 8.673112 37 H 6.516017 5.584956 7.613679 6.829665 7.754291 38 H 6.856333 5.120955 7.694565 6.191329 7.408901 39 H 8.699060 6.870080 9.567972 7.933635 9.231418 40 H 11.135136 10.169962 12.358016 11.492366 12.525593 41 H 11.131712 9.360052 12.045604 10.422528 11.726639 42 H 9.235083 8.464869 10.355039 9.672225 10.556908 43 H 2.934254 4.309056 4.265955 5.311091 5.296436 44 H 9.730979 8.148864 10.445555 8.983862 10.106324 45 H 1.085615 3.405966 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782893 0.000000 33 H 8.250128 3.316145 0.000000 34 H 9.856607 2.587000 1.779317 0.000000 35 H 8.208822 3.061827 4.260695 4.715315 0.000000 36 H 9.947955 2.505960 4.735146 4.531408 1.776324 37 H 9.061616 2.488038 4.899693 4.856964 1.774671 38 H 8.570434 4.032744 2.550151 3.470676 3.470066 39 H 10.370782 4.283730 4.506146 4.628509 3.475040 40 H 13.874469 4.519463 6.127197 4.670324 6.485316 41 H 12.857264 5.782256 6.574380 6.174250 5.530606 42 H 11.835412 4.719741 3.649636 2.548351 6.702732 43 H 6.631402 5.175815 4.582204 5.222790 5.926082 44 H 11.089773 6.855888 4.776306 5.183149 7.044045 45 H 4.584502 6.847592 5.920751 7.007393 6.632495 46 H 4.601720 5.549507 4.321231 5.839561 3.811176 47 H 2.670963 8.961073 7.676661 9.038034 8.127286 48 H 2.672963 8.032912 6.545537 8.189616 6.060306 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967127 4.812267 0.000000 39 H 3.088299 4.639655 2.414609 0.000000 40 H 5.007026 6.211945 6.009323 4.953640 0.000000 41 H 4.482189 6.253615 4.750751 2.505188 4.301126 42 H 6.199942 7.012995 4.499763 5.237891 4.202578 43 H 6.851015 5.680486 6.555423 8.257253 9.353652 44 H 7.085198 8.241496 3.659494 4.497565 6.696780 45 H 7.965989 6.713472 7.401211 9.220218 11.194677 46 H 5.503717 4.984985 4.189082 5.838883 9.392119 47 H 9.694861 8.521725 8.734337 10.631882 13.275114 48 H 7.813038 7.251738 6.267080 7.895841 11.816494 41 42 43 44 45 41 H 0.000000 42 H 6.004476 0.000000 43 H 10.426351 7.552412 0.000000 44 H 5.442954 4.163520 9.270917 0.000000 45 H 11.588508 9.306026 2.292178 10.230947 0.000000 46 H 8.328686 7.862721 4.770687 7.345191 4.296477 47 H 13.103766 11.198948 4.726713 11.402293 2.462744 48 H 10.348066 10.056251 6.330295 8.922993 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4996582195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4453097946 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1137. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1511 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 977. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 2234 2101. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000367 -0.000000858 -0.000000540 2 9 0.000000192 -0.000000211 0.000000305 3 9 -0.000000227 0.000000897 0.000000796 4 8 -0.000000177 0.000000321 0.000000177 5 7 0.000000237 -0.000000008 0.000000813 6 7 0.000000034 -0.000000177 -0.000000604 7 7 0.000000273 0.000000299 0.000000990 8 7 0.000000489 0.000000142 0.000001551 9 7 -0.000000161 -0.000000208 -0.000000962 10 6 0.000000016 0.000000118 0.000000161 11 6 -0.000000091 -0.000000022 -0.000000362 12 6 0.000000170 -0.000000138 0.000000426 13 6 -0.000000013 0.000000344 0.000000291 14 6 -0.000000320 0.000000301 -0.000000531 15 6 -0.000000022 -0.000000224 -0.000000320 16 6 -0.000000042 0.000000126 0.000000418 17 6 -0.000000287 0.000000726 0.000000405 18 6 0.000000056 -0.000000528 -0.000000527 19 6 -0.000000036 0.000000343 0.000000516 20 6 -0.000000350 0.000000894 0.000000628 21 6 0.000000284 -0.000000155 0.000001158 22 6 0.000000260 -0.000000799 -0.000000616 23 6 -0.000000208 0.000000726 0.000000599 24 6 0.000000047 -0.000000486 -0.000000698 25 6 0.000000101 0.000000196 0.000001303 26 6 0.000000160 -0.000000653 -0.000000837 27 6 -0.000000097 -0.000000173 -0.000000647 28 6 0.000000083 -0.000000659 -0.000000993 29 6 -0.000000085 -0.000000026 -0.000000622 30 6 -0.000000002 -0.000000287 -0.000000890 31 6 -0.000000213 -0.000000295 -0.000000863 32 1 0.000000006 -0.000000206 -0.000000283 33 1 0.000000277 -0.000000279 0.000000341 34 1 0.000000313 -0.000000415 0.000000372 35 1 -0.000000377 0.000000449 -0.000000537 36 1 -0.000000397 0.000000489 -0.000000430 37 1 -0.000000340 0.000000173 -0.000000839 38 1 -0.000000094 0.000000418 0.000000477 39 1 -0.000000336 0.000000853 0.000000411 40 1 0.000000060 0.000000189 0.000000554 41 1 -0.000000451 0.000001200 0.000000695 42 1 0.000000496 -0.000000302 0.000001047 43 1 0.000000341 -0.000001114 -0.000000790 44 1 0.000000181 0.000000516 0.000001561 45 1 0.000000251 -0.000000964 -0.000001009 46 1 -0.000000221 0.000000126 -0.000000438 47 1 0.000000147 -0.000000880 -0.000001111 48 1 -0.000000293 0.000000221 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001561 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000029 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -6.59D-11 DEPred=-3.54D-11 R= 1.86D+00 Trust test= 1.86D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-2.10216082D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 -0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 -0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 -0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 -0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00527 D2 -3.12071 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D4 3.12487 -0.00000 0.00000 0.00001 0.00001 3.12487 D5 -2.84285 -0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 -0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 -0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92454 -0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 -0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01169 -0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 -0.00001 -0.00001 -3.12476 D87 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95819 -0.00000 0.00000 -0.00006 -0.00006 -2.95824 D90 0.18626 -0.00000 0.00000 -0.00006 -0.00006 0.18621 D91 0.20057 -0.00000 0.00000 -0.00006 -0.00006 0.20051 D92 -2.93816 -0.00000 0.00000 -0.00006 -0.00006 -2.93823 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 -0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.533097D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666351 2.622480 2 9 0 -3.555398 -0.966412 1.769294 3 9 0 -6.962338 -0.892106 -1.447334 4 8 0 -0.771059 0.250109 -1.225935 5 7 0 -2.107289 1.983594 0.748230 6 7 0 1.548477 -1.080828 0.259654 7 7 0 -1.831402 2.689223 -0.369660 8 7 0 -3.692637 3.487776 0.625288 9 7 0 8.589020 0.983221 -1.724635 10 6 0 -1.492579 -0.226752 -0.115883 11 6 0 -0.878226 -1.597556 0.293008 12 6 0 -1.353533 0.788751 1.046296 13 6 0 -2.971504 -0.419542 -0.464817 14 6 0 -0.803505 -2.546899 -0.904054 15 6 0 0.481441 -1.427270 0.908636 16 6 0 -3.932299 -0.775422 0.481624 17 6 0 -3.422678 -0.232975 -1.772410 18 6 0 2.645160 -0.978011 1.082925 19 6 0 -5.275447 -0.939932 0.183825 20 6 0 -4.760321 -0.388426 -2.123521 21 6 0 -3.225107 2.461879 1.316285 22 6 0 2.398284 -1.257588 2.404485 23 6 0 -5.667545 -0.739278 -1.133406 24 6 0 3.930255 -0.573915 0.500098 25 6 0 -2.810317 3.580032 -0.396354 26 6 0 5.129162 -0.655833 1.223959 27 6 0 3.962955 -0.088763 -0.816026 28 6 0 6.328586 -0.255197 0.657064 29 6 0 5.157641 0.313096 -1.393435 30 6 0 6.348407 0.233656 -0.657673 31 6 0 7.583536 0.646729 -1.246550 32 1 0 -1.543337 -2.020639 1.053516 33 1 0 -0.298604 1.051320 1.156146 34 1 0 -1.723739 0.385126 1.987498 35 1 0 -0.125567 -2.143515 -1.657501 36 1 0 -1.792200 -2.676835 -1.352168 37 1 0 -0.433342 -3.525586 -0.587636 38 1 0 -0.968636 1.203508 -1.299699 39 1 0 -2.689896 0.035176 -2.525501 40 1 0 -5.988764 -1.212168 0.953026 41 1 0 -5.102124 -0.241717 -3.142310 42 1 0 -3.647405 2.040618 2.217590 43 1 0 3.080203 -1.234551 3.243035 44 1 0 -2.879195 4.322346 -1.179242 45 1 0 5.130925 -1.048352 2.236128 46 1 0 3.033771 -0.031085 -1.373143 47 1 0 7.253806 -0.322589 1.220380 48 1 0 5.177853 0.690750 -2.410803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559713 4.266599 6.299651 0.000000 5 N 4.998820 3.441240 6.054887 2.947510 0.000000 6 N 2.562493 5.323687 8.682361 3.059186 4.795207 7 N 5.880289 4.572850 6.349314 2.794067 1.350446 8 N 7.090417 4.600801 5.845517 4.737629 2.188837 9 N 9.348665 12.786536 15.666476 9.401980 11.023920 10 C 3.819915 2.890711 5.668661 1.407197 2.451570 11 C 2.841854 3.121701 6.367328 2.394272 3.813458 12 C 3.595660 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149414 6.400368 2.815655 4.995524 15 C 1.750865 4.153215 7.826036 2.989775 4.285003 16 C 5.223334 1.355221 3.593832 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238442 9.935472 4.302286 5.609714 19 C 6.538955 2.339440 2.347033 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138550 4.572966 21 C 5.876636 3.473829 5.731814 4.168592 1.341998 22 C 1.713969 5.994546 10.128737 5.049538 5.792117 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602625 11.069883 5.075486 6.561581 25 C 7.021415 5.090710 6.192242 3.991888 2.086369 26 C 4.708572 8.707206 12.385314 6.452544 7.717455 27 C 4.964609 7.998736 10.972963 4.763795 6.602228 28 C 6.082430 9.971761 13.471555 7.362471 8.728372 29 C 6.284088 9.357192 12.179872 5.931400 7.756062 30 C 6.762602 10.267214 13.381586 7.142128 8.748579 31 C 8.187967 11.652184 14.628424 8.364030 9.983909 32 H 2.799622 2.381622 6.073994 3.308868 4.055259 33 H 3.260594 3.879935 7.413525 2.557238 2.075300 34 H 3.274413 2.286754 6.393146 3.354398 2.058640 35 H 4.394226 4.989212 6.953534 2.516415 5.171827 36 H 4.824113 3.972145 5.470342 3.102525 5.121577 37 H 3.893253 4.674583 7.092397 3.844132 5.910813 38 H 5.154297 4.562741 6.351209 0.976446 2.469631 39 H 6.420029 4.494167 4.502894 2.327446 3.853970 40 H 6.955487 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390488 42 H 5.764207 3.041655 5.746417 4.830855 2.129372 43 H 2.451573 6.802574 11.089159 6.083431 6.594739 44 H 7.967114 6.092789 6.628306 4.585797 3.127419 45 H 4.443003 8.699244 12.642757 6.964574 7.987382 46 H 4.885013 7.359816 10.033397 3.818045 5.915205 47 H 6.789381 10.842265 14.475489 8.408978 9.652539 48 H 7.107216 9.822886 12.280796 6.081746 8.045137 6 7 8 9 10 6 N 0.000000 7 N 5.102245 0.000000 8 N 6.962406 2.256502 0.000000 9 N 7.600457 10.645731 12.752804 0.000000 10 C 3.180958 2.946543 4.380332 10.280601 0.000000 11 C 2.481331 4.441188 5.821677 10.017985 1.556832 12 C 3.540592 2.417661 3.596303 10.323285 1.549594 13 C 4.625190 3.312598 4.120132 11.713266 1.531712 14 C 3.005894 5.362753 6.863182 10.067503 2.545410 15 C 1.296058 4.891708 6.454525 8.858748 2.527378 16 C 5.493764 4.140316 4.272345 12.835257 2.571047 17 C 5.436959 3.610970 4.434616 12.073205 2.543502 18 C 1.375158 5.966424 7.766618 6.859905 4.372918 19 C 6.825800 5.033742 4.722793 14.126718 3.861158 20 C 6.779371 4.596359 4.870405 13.425551 3.838605 21 C 6.037743 2.199207 1.322319 12.288499 3.504496 22 C 2.313810 6.415874 7.923593 7.771491 4.749073 23 C 7.357190 5.201338 4.986106 14.372411 4.327629 24 C 2.446966 6.678416 8.638372 5.392421 5.468737 25 C 6.415064 1.323830 1.353053 11.766589 4.038156 26 C 3.732534 7.885333 9.764837 4.832320 6.769545 27 C 2.823293 6.441352 8.571878 4.834790 5.502008 28 C 4.867139 8.735513 10.697465 3.509378 7.859318 29 C 4.207349 7.452571 9.616717 3.511855 6.793305 30 C 5.060503 8.545294 10.632866 2.592412 7.873155 31 C 6.455621 9.673768 11.778260 1.163095 9.187886 32 H 3.327578 4.928612 5.928365 10.927303 2.141985 33 H 2.959977 2.712984 4.211601 9.343094 2.162661 34 H 3.980183 3.297977 3.919007 10.976823 2.202735 35 H 2.758117 5.284294 7.046031 9.258780 2.814123 36 H 4.037986 5.455404 6.747178 11.013831 2.760630 37 H 3.259194 6.373848 7.828246 10.150129 3.496690 38 H 3.739737 1.953634 4.042726 9.569633 1.929140 39 H 5.192915 3.525426 4.780524 11.346987 2.703412 40 H 7.570206 5.852693 5.241096 14.983370 4.725388 41 H 7.517178 5.193806 5.485487 13.818744 4.710446 42 H 6.369782 3.226828 2.152147 12.899198 3.902479 43 H 3.357138 7.250617 8.661659 7.742307 5.762667 44 H 7.132251 2.102471 2.148145 11.956888 4.873165 45 H 4.091630 8.320673 10.051194 5.636786 7.076566 46 H 2.444194 5.663653 7.849883 5.658017 4.701790 47 H 5.835127 9.702590 11.605931 3.487270 8.848392 48 H 4.841715 7.569004 9.784007 3.491765 7.113589 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853256 4.482002 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663612 4.371765 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822767 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799371 2.524884 3.396943 5.990151 5.387964 22 C 3.912727 4.484228 6.145717 4.781235 2.437343 23 C 5.070392 5.069189 2.796047 5.194129 6.515619 24 C 4.920591 5.483940 6.970593 5.317217 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132842 26 C 6.151603 6.644074 8.278200 6.580358 4.721849 27 C 5.190707 5.701167 6.951222 5.363704 4.109379 28 C 7.339795 7.762491 9.368954 7.652170 5.968764 29 C 6.551821 6.969499 8.214748 6.629806 5.495020 30 C 7.515408 7.907687 9.344764 7.677372 6.295498 31 C 8.888671 9.227595 10.637524 8.981037 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176904 2.610200 34 H 2.741754 1.088957 2.866751 4.219558 3.051481 35 H 2.160799 4.173320 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413268 2.709760 3.774832 3.728332 39 H 3.727192 3.887349 2.128965 3.585341 4.897900 40 H 5.167374 5.049529 3.426718 5.667200 6.473932 41 H 5.610795 5.714737 3.426387 5.366729 6.999421 42 H 4.960714 2.863730 3.701964 6.235201 5.548601 43 H 4.950110 5.345786 7.143918 5.831277 3.498589 44 H 6.420019 4.446005 4.796293 7.181277 6.979341 45 H 6.339340 6.843890 8.563870 6.879233 4.850105 46 H 4.531402 5.076834 6.085991 4.612380 3.697328 47 H 8.283447 8.680534 10.363699 8.624444 6.868947 48 H 7.015913 7.390544 8.451724 6.966299 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747346 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417147 4.103816 6.807887 4.130215 4.723705 22 C 6.633713 7.237395 1.373183 7.994897 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218402 9.079862 25 C 4.582540 4.099700 7.261284 5.181076 4.747029 26 C 9.092603 9.071439 2.508776 10.460329 10.444090 27 C 8.030593 7.448693 2.476563 9.331252 8.825808 28 C 10.275561 10.049377 3.777757 11.633847 11.432990 29 C 9.344930 8.606026 3.756578 10.625777 9.969510 30 C 10.392745 9.845531 4.267536 11.713215 11.222279 31 C 11.731306 11.053830 5.696824 13.035218 12.418190 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576212 5.447885 5.721538 34 H 2.914149 4.171973 4.665154 4.198053 5.169110 35 H 4.575887 3.812389 4.067587 5.600032 4.977797 36 H 3.399733 2.967745 5.339086 4.184389 3.826427 37 H 4.577053 4.602294 4.331060 5.543171 5.560887 38 H 3.984040 2.882579 4.847210 5.034263 4.194021 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320365 4.597807 7.070782 3.958585 5.097458 43 H 7.550587 8.273168 2.218366 8.902947 9.538851 44 H 5.463950 4.625816 7.983088 5.940669 5.159619 45 H 9.235518 9.481420 2.741141 10.607369 10.829533 46 H 7.247091 6.471932 2.660819 8.502544 7.838280 47 H 11.219615 11.088378 4.657048 12.587206 12.470977 48 H 9.670092 8.673520 4.626602 10.893242 10.000723 21 22 23 24 25 21 C 0.000000 22 C 6.829431 0.000000 23 C 4.713162 8.822863 0.000000 24 C 7.815459 2.537919 9.737219 0.000000 25 C 2.086972 7.640470 5.231008 7.968325 0.000000 26 C 8.917536 3.035366 11.051381 1.402877 9.143483 27 C 7.919643 3.766436 9.657661 1.403077 7.714492 28 C 9.954402 4.416508 12.138668 2.424502 9.966856 29 C 9.068093 4.950282 10.879327 2.424609 8.669221 30 C 10.025650 5.215754 12.064660 2.800012 9.754422 31 C 11.255650 6.621429 13.323850 4.229328 10.833249 32 H 4.794827 4.236005 4.840827 5.688540 5.922405 33 H 3.252651 3.763324 6.105228 4.577667 3.887588 34 H 2.649063 4.456843 5.153439 5.924505 4.131686 35 H 6.297635 4.863581 5.741087 4.854747 6.446501 36 H 5.964917 5.804038 4.338235 6.371786 6.410813 37 H 6.875216 4.702628 5.954684 5.379266 7.495093 38 H 3.676755 5.578003 5.087418 5.513404 3.139377 39 H 4.575441 7.201776 3.376996 7.304221 4.136880 40 H 4.611765 8.511837 2.163332 9.949846 5.906652 41 H 5.541813 9.383765 2.145451 9.744812 5.234351 42 H 1.080808 6.889372 4.799787 8.197956 3.146937 43 H 7.558630 1.081069 9.793958 2.946647 8.433480 44 H 3.131877 8.475291 5.779017 8.553488 1.081059 45 H 9.109945 2.745806 11.316193 2.163446 9.561130 46 H 7.254064 4.022266 8.733379 2.146481 6.938851 47 H 10.842973 5.084528 13.140595 3.409980 10.914708 48 H 9.361508 5.891437 11.013600 3.410166 8.730224 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812781 6.127526 8.077198 7.505797 8.383891 33 H 5.690309 4.832198 6.773162 6.067615 6.938392 34 H 6.973438 6.357893 8.186574 7.667416 8.495846 35 H 6.174803 4.652536 7.111894 5.832405 6.968711 36 H 7.656771 6.333038 8.709105 7.565823 8.673106 37 H 6.516043 5.584921 7.613697 6.829632 7.754284 38 H 6.856321 5.120985 7.694555 6.191355 7.408908 39 H 8.699059 6.870087 9.567970 7.933640 9.231419 40 H 11.135133 10.169970 12.358013 11.492373 12.525596 41 H 11.131712 9.360056 12.045603 10.422531 11.726639 42 H 9.235057 8.464908 10.355018 9.672262 10.556917 43 H 2.934249 4.309067 4.265955 5.311102 5.296443 44 H 9.730952 8.148916 10.445533 8.983913 10.106338 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250138 3.316146 0.000000 34 H 9.856615 2.587001 1.779317 0.000000 35 H 8.208813 3.061826 4.260695 4.715315 0.000000 36 H 9.947948 2.505960 4.735146 4.531408 1.776324 37 H 9.061607 2.488038 4.899694 4.856965 1.774671 38 H 8.570442 4.032744 2.550153 3.470676 3.470065 39 H 10.370782 4.283729 4.506146 4.628509 3.475040 40 H 13.874472 4.519463 6.127198 4.670324 6.485317 41 H 12.857264 5.782256 6.574380 6.174249 5.530607 42 H 11.835423 4.719744 3.649635 2.548350 6.702734 43 H 6.631410 5.175814 4.582210 5.222794 5.926080 44 H 11.089790 6.855888 4.776306 5.183149 7.044045 45 H 4.584500 6.847604 5.920707 7.007359 6.632528 46 H 4.601720 5.549496 4.321300 5.839609 3.811120 47 H 2.670963 8.961079 7.676631 9.038011 8.127307 48 H 2.672964 8.032904 6.545589 8.189654 6.060263 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967124 4.812266 0.000000 39 H 3.088296 4.639654 2.414608 0.000000 40 H 5.007027 6.211945 6.009322 4.953640 0.000000 41 H 4.482187 6.253613 4.750749 2.505188 4.301125 42 H 6.199945 7.012997 4.499764 5.237894 4.202583 43 H 6.851013 5.680482 6.555430 8.257255 9.353652 44 H 7.085196 8.241495 3.659494 4.497564 6.696778 45 H 7.966020 6.713523 7.401188 9.220216 11.194671 46 H 5.503674 4.984920 4.189138 5.838894 9.392133 47 H 9.694880 8.521758 8.734319 10.631879 13.275108 48 H 7.813001 7.251686 6.267121 7.895848 11.816505 41 42 43 44 45 41 H 0.000000 42 H 6.004480 0.000000 43 H 10.426352 7.552416 0.000000 44 H 5.442952 4.163520 9.270927 0.000000 45 H 11.588509 9.305974 2.292159 10.230893 0.000000 46 H 8.328692 7.862787 4.770700 7.345280 4.296478 47 H 13.103764 11.198910 4.726708 11.402251 2.462742 48 H 10.348069 10.056309 6.330309 8.923075 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4990874204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4447390468 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 263 162. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000043 -0.000000588 -0.000000550 2 9 0.000000157 -0.000000187 0.000000132 3 9 -0.000000466 0.000000872 0.000000722 4 8 -0.000000174 0.000000472 0.000000226 5 7 0.000000190 0.000000010 0.000000832 6 7 -0.000000401 -0.000000246 -0.000000223 7 7 -0.000000001 0.000000011 0.000001102 8 7 0.000000110 0.000000059 0.000001399 9 7 -0.000000264 -0.000000256 -0.000000928 10 6 -0.000000157 0.000000123 0.000000227 11 6 0.000000054 -0.000000047 -0.000000066 12 6 0.000000282 -0.000000211 0.000000437 13 6 -0.000000315 0.000000297 0.000000303 14 6 -0.000000333 0.000000318 -0.000000543 15 6 0.000000259 -0.000000361 -0.000000708 16 6 0.000000319 0.000000232 0.000000308 17 6 -0.000000088 0.000000696 0.000000685 18 6 0.000000082 -0.000000393 -0.000000884 19 6 -0.000000009 0.000000316 0.000000636 20 6 -0.000000239 0.000000947 0.000000471 21 6 0.000000710 -0.000000262 0.000001173 22 6 0.000000311 -0.000000978 -0.000000624 23 6 -0.000000160 0.000000706 0.000000708 24 6 0.000000033 -0.000000417 -0.000000702 25 6 0.000000486 0.000000490 0.000001328 26 6 0.000000244 -0.000000722 -0.000000926 27 6 -0.000000137 -0.000000047 -0.000000615 28 6 0.000000066 -0.000000699 -0.000000952 29 6 -0.000000258 -0.000000035 -0.000000661 30 6 -0.000000172 -0.000000390 -0.000000727 31 6 0.000000149 -0.000000135 -0.000001011 32 1 0.000000063 -0.000000146 -0.000000348 33 1 0.000000164 -0.000000290 0.000000335 34 1 0.000000359 -0.000000365 0.000000287 35 1 -0.000000415 0.000000394 -0.000000519 36 1 -0.000000343 0.000000463 -0.000000431 37 1 -0.000000342 0.000000181 -0.000000887 38 1 -0.000000015 0.000000337 0.000000443 39 1 -0.000000402 0.000000843 0.000000418 40 1 0.000000033 0.000000183 0.000000577 41 1 -0.000000492 0.000001201 0.000000647 42 1 0.000000476 -0.000000280 0.000001041 43 1 0.000000506 -0.000001095 -0.000000640 44 1 0.000000125 0.000000550 0.000001559 45 1 0.000000247 -0.000001043 -0.000000963 46 1 -0.000000168 0.000000140 -0.000000413 47 1 0.000000168 -0.000000909 -0.000001118 48 1 -0.000000283 0.000000264 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001559 RMS 0.000000551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000067 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 3.41D-11 DEPred=-1.53D-11 R=-2.22D+00 Trust test=-2.22D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-6.95237770D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960877D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86159 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95711 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 -0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 -0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00001 -0.00001 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00481 0.00000 0.00000 0.00001 0.00001 -0.00480 D4 3.12487 0.00000 0.00000 -0.00001 -0.00001 3.12486 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75877 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 -0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00001 0.00001 -0.00411 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 -0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23760 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23445 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14731 D68 3.01168 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 0.00000 0.00000 0.00001 0.00001 -3.12475 D87 3.12872 -0.00000 0.00000 -0.00001 -0.00001 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95824 0.00000 0.00000 0.00008 0.00008 -2.95817 D90 0.18621 0.00000 0.00000 0.00008 0.00008 0.18628 D91 0.20051 0.00000 0.00000 0.00008 0.00008 0.20059 D92 -2.93823 0.00000 0.00000 0.00008 0.00008 -2.93814 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00001 -0.00001 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01172 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00012 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000316 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.161146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748109 -1.666336 2.622491 2 9 0 -3.555398 -0.966397 1.769301 3 9 0 -6.962339 -0.892115 -1.447325 4 8 0 -0.771058 0.250092 -1.225939 5 7 0 -2.107283 1.983599 0.748210 6 7 0 1.548474 -1.080829 0.259660 7 7 0 -1.831393 2.689217 -0.369686 8 7 0 -3.692630 3.487781 0.625249 9 7 0 8.589012 0.983247 -1.724626 10 6 0 -1.492579 -0.226757 -0.115882 11 6 0 -0.878227 -1.597558 0.293021 12 6 0 -1.353530 0.788756 1.046287 13 6 0 -2.971504 -0.419547 -0.464815 14 6 0 -0.803510 -2.546912 -0.904032 15 6 0 0.481440 -1.427268 0.908646 16 6 0 -3.932298 -0.775418 0.481630 17 6 0 -3.422678 -0.232991 -1.772409 18 6 0 2.645159 -0.978011 1.082928 19 6 0 -5.275447 -0.939929 0.183833 20 6 0 -4.760321 -0.388444 -2.123518 21 6 0 -3.225102 2.461889 1.316257 22 6 0 2.398287 -1.257582 2.404490 23 6 0 -5.667545 -0.739286 -1.133399 24 6 0 3.930253 -0.573914 0.500099 25 6 0 -2.810304 3.580029 -0.396390 26 6 0 5.129173 -0.655918 1.223929 27 6 0 3.962937 -0.088673 -0.815992 28 6 0 6.328596 -0.255277 0.657036 29 6 0 5.157622 0.313192 -1.393398 30 6 0 6.348402 0.233669 -0.657667 31 6 0 7.583530 0.646749 -1.246541 32 1 0 -1.543338 -2.020633 1.053534 33 1 0 -0.298602 1.051325 1.156135 34 1 0 -1.723738 0.385141 1.987493 35 1 0 -0.125572 -2.143535 -1.657484 36 1 0 -1.792205 -2.676852 -1.352143 37 1 0 -0.433345 -3.525597 -0.587606 38 1 0 -0.968629 1.203492 -1.299710 39 1 0 -2.689896 0.035152 -2.525503 40 1 0 -5.988764 -1.212158 0.953038 41 1 0 -5.102125 -0.241744 -3.142308 42 1 0 -3.647405 2.040637 2.217563 43 1 0 3.080209 -1.234535 3.243038 44 1 0 -2.879180 4.322337 -1.179285 45 1 0 5.130945 -1.048515 2.236068 46 1 0 3.033744 -0.030933 -1.373086 47 1 0 7.253827 -0.322737 1.220327 48 1 0 5.177824 0.690918 -2.410741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442748 0.000000 3 F 8.752932 4.686092 0.000000 4 O 4.559713 4.266598 6.299652 0.000000 5 N 4.998822 3.441241 6.054888 2.947509 0.000000 6 N 2.562494 5.323684 8.682358 3.059180 4.795202 7 N 5.880289 4.572852 6.349319 2.794067 1.350446 8 N 7.090420 4.600803 5.845516 4.737626 2.188837 9 N 9.348662 12.786529 15.666474 9.401974 11.023900 10 C 3.819916 2.890710 5.668661 1.407198 2.451569 11 C 2.841853 3.121699 6.367328 2.394272 3.813458 12 C 3.595662 2.907152 6.364131 2.406750 1.443829 13 C 4.992140 2.373025 4.137078 2.422745 2.827263 14 C 3.952126 4.149412 6.400367 2.815655 4.995523 15 C 1.750866 4.153214 7.826036 2.989773 4.285002 16 C 5.223335 1.355221 3.593833 3.736430 3.318722 17 C 6.226161 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238441 9.935470 4.302283 5.609712 19 C 6.538956 2.339440 2.347034 4.867559 4.347735 20 C 7.382440 4.115813 2.357923 4.138550 4.572966 21 C 5.876640 3.473829 5.731812 4.168590 1.341998 22 C 1.713970 5.994548 10.128739 5.049539 5.792122 23 C 7.491779 3.597001 1.341043 4.996301 4.861072 24 C 3.977936 7.602623 11.069881 5.075482 6.561575 25 C 7.021416 5.090714 6.192248 3.991886 2.086369 26 C 4.708572 8.707215 12.385316 6.452552 7.717490 27 C 4.964606 7.998719 10.972956 4.763773 6.602168 28 C 6.082429 9.971768 13.471557 7.362478 8.728398 29 C 6.284084 9.357176 12.179866 5.931380 7.756004 30 C 6.762599 10.267209 13.381584 7.142123 8.748563 31 C 8.187964 11.652178 14.628422 8.364024 9.983890 32 H 2.799622 2.381622 6.073995 3.308868 4.055260 33 H 3.260595 3.879934 7.413525 2.557238 2.075299 34 H 3.274417 2.286753 6.393145 3.354398 2.058640 35 H 4.394226 4.989210 6.953531 2.516413 5.171825 36 H 4.824111 3.972142 5.470341 3.102527 5.121578 37 H 3.893252 4.674583 7.092397 3.844132 5.910813 38 H 5.154296 4.562742 6.351214 0.976446 2.469630 39 H 6.420029 4.494166 4.502894 2.327446 3.853969 40 H 6.955487 2.578363 2.609985 5.840426 5.031968 41 H 8.335922 5.200134 2.599297 4.761566 5.390487 42 H 5.764213 3.041654 5.746410 4.830852 2.129372 43 H 2.451575 6.802578 11.089162 6.083431 6.594743 44 H 7.967115 6.092793 6.628314 4.585796 3.127420 45 H 4.443004 8.699262 12.642759 6.964590 7.987452 46 H 4.885009 7.359788 10.033385 3.818002 5.915099 47 H 6.789381 10.842279 14.475494 8.408991 9.652588 48 H 7.107211 9.822862 12.280787 6.081717 8.045048 6 7 8 9 10 6 N 0.000000 7 N 5.102237 0.000000 8 N 6.962400 2.256502 0.000000 9 N 7.600459 10.645705 12.752777 0.000000 10 C 3.180955 2.946543 4.380330 10.280596 0.000000 11 C 2.481331 4.441188 5.821676 10.017988 1.556832 12 C 3.540587 2.417661 3.596303 10.323272 1.549593 13 C 4.625187 3.312600 4.120130 11.713262 1.531712 14 C 3.005895 5.362753 6.863179 10.067515 2.545410 15 C 1.296058 4.891705 6.454523 8.858749 2.527377 16 C 5.493761 4.140319 4.272345 12.835252 2.571047 17 C 5.436955 3.610972 4.434611 12.073203 2.543502 18 C 1.375158 5.966419 7.766616 6.859904 4.372917 19 C 6.825797 5.033746 4.722793 14.126714 3.861157 20 C 6.779368 4.596362 4.870400 13.425549 3.838605 21 C 6.037738 2.199206 1.322319 12.288477 3.504494 22 C 2.313811 6.415876 7.923599 7.771486 4.749075 23 C 7.357187 5.201342 4.986104 14.372408 4.327629 24 C 2.446966 6.678406 8.638365 5.392420 5.468734 25 C 6.415056 1.323830 1.353053 11.766559 4.038157 26 C 3.732528 7.885367 9.764879 4.832321 6.769555 27 C 2.823302 6.441283 8.571809 4.834790 5.501989 28 C 4.867136 8.735537 10.697497 3.509378 7.859325 29 C 4.207357 7.452504 9.616647 3.511854 6.793289 30 C 5.060504 8.545273 10.632847 2.592413 7.873151 31 C 6.455623 9.673744 11.778236 1.163095 9.187881 32 H 3.327577 4.928613 5.928365 10.927305 2.141985 33 H 2.959972 2.712982 4.211601 9.343078 2.162661 34 H 3.980181 3.297977 3.919007 10.976810 2.202735 35 H 2.758119 5.284292 7.046026 9.258794 2.814122 36 H 4.037987 5.455406 6.747176 11.013843 2.760630 37 H 3.259196 6.373848 7.828244 10.150144 3.496690 38 H 3.739728 1.953633 4.042724 9.569617 1.929141 39 H 5.192911 3.525427 4.780518 11.346985 2.703412 40 H 7.570203 5.852697 5.241097 14.983365 4.725387 41 H 7.517175 5.193809 5.485482 13.818743 4.710446 42 H 6.369779 3.226827 2.152147 12.899179 3.902476 43 H 3.357139 7.250616 8.661664 7.742296 5.762668 44 H 7.132242 2.102472 2.148144 11.956853 4.873166 45 H 4.091617 8.320742 10.051278 5.636788 7.076583 46 H 2.444211 5.663530 7.849763 5.658016 4.701756 47 H 5.835121 9.702640 11.605993 3.487271 8.848405 48 H 4.841726 7.568899 9.783896 3.491764 7.113563 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394821 3.853254 4.482001 17 C 3.549968 3.642854 1.395766 3.601160 4.884310 18 C 3.663610 4.371764 5.852717 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396940 5.990149 5.387963 22 C 3.912726 4.484233 6.145719 4.781233 2.437344 23 C 5.070392 5.069188 2.796047 5.194128 6.515619 24 C 4.920590 5.483936 6.970591 5.317218 3.576232 25 C 5.569167 3.463338 4.003408 6.467173 6.132839 26 C 6.151596 6.644101 8.278206 6.580334 4.721844 27 C 5.190715 5.701122 6.951207 5.363740 4.109384 28 C 7.339791 7.762512 9.368959 7.652154 5.968761 29 C 6.551829 6.969457 8.214735 6.629839 5.495025 30 C 7.515409 7.907676 9.344760 7.677380 6.295498 31 C 8.888673 9.227583 10.637520 8.981048 7.706236 32 H 1.095328 2.815804 2.628406 2.157864 2.114900 33 H 2.845613 1.092649 3.454757 4.176904 2.610199 34 H 2.741755 1.088957 2.866750 4.219558 3.051482 35 H 2.160799 4.173319 3.534674 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413267 2.709763 3.774832 3.728329 39 H 3.727192 3.887348 2.128964 3.585342 4.897900 40 H 5.167372 5.049529 3.426717 5.667198 6.473931 41 H 5.610796 5.714737 3.426387 5.366728 6.999421 42 H 4.960713 2.863731 3.701959 6.235198 5.548602 43 H 4.950111 5.345789 7.143921 5.831276 3.498590 44 H 6.420020 4.446006 4.796296 7.181278 6.979339 45 H 6.339324 6.843944 8.563880 6.879184 4.850093 46 H 4.531418 5.076754 6.085966 4.612448 3.697338 47 H 8.283440 8.680570 10.363709 8.624414 6.868942 48 H 7.015926 7.390481 8.451705 6.966353 6.128709 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747344 0.000000 19 C 1.385567 2.785570 7.971563 0.000000 20 C 2.760828 1.391666 8.091355 2.427625 0.000000 21 C 3.417146 4.103812 6.807887 4.130214 4.723700 22 C 6.633715 7.237396 1.373183 7.994899 8.514924 23 C 2.370803 2.388325 8.606401 1.388920 1.387978 24 C 7.865154 7.703643 1.467805 9.218400 9.079859 25 C 4.582544 4.099702 7.261280 5.181082 4.747032 26 C 9.092610 9.071442 2.508775 10.460334 10.444091 27 C 8.030578 7.448683 2.476563 9.331240 8.825799 28 C 10.275566 10.049380 3.777756 11.633851 11.432992 29 C 9.344916 8.606016 3.756577 10.625767 9.969502 30 C 10.392740 9.845528 4.267534 11.713212 11.222276 31 C 11.731302 11.053827 5.696823 13.035215 12.418188 32 H 2.754045 3.835822 4.316414 3.981575 4.806941 33 H 4.122583 4.470536 3.576212 5.447885 5.721538 34 H 2.914148 4.171972 4.665155 4.198052 5.169109 35 H 4.575884 3.812386 4.067586 5.600029 4.977794 36 H 3.399731 2.967747 5.339085 4.184388 3.826428 37 H 4.577054 4.602295 4.331058 5.543171 5.560888 38 H 3.984042 2.882583 4.847204 5.034266 4.194025 39 H 3.353123 1.084445 6.519976 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413616 41 H 3.845286 2.167312 8.855231 3.403045 1.084566 42 H 3.320360 4.597800 7.070784 3.958580 5.097450 43 H 7.550590 8.273169 2.218366 8.902950 9.538853 44 H 5.463954 4.625819 7.983082 5.940676 5.159624 45 H 9.235530 9.481425 2.741138 10.607378 10.829535 46 H 7.247066 6.471914 2.660820 8.502525 7.838266 47 H 11.219625 11.088385 4.657047 12.587214 12.470981 48 H 9.670072 8.673507 4.626602 10.893226 10.000713 21 22 23 24 25 21 C 0.000000 22 C 6.829438 0.000000 23 C 4.713159 8.822864 0.000000 24 C 7.815454 2.537918 9.737217 0.000000 25 C 2.086972 7.640473 5.231013 7.968315 0.000000 26 C 8.917576 3.035369 11.051383 1.402877 9.143521 27 C 7.919582 3.766429 9.657652 1.403077 7.714418 28 C 9.954432 4.416508 12.138671 2.424502 9.966884 29 C 9.068032 4.950275 10.879318 2.424609 8.669147 30 C 10.025634 5.215750 12.064657 2.800010 9.754399 31 C 11.255630 6.621424 13.323847 4.229327 10.833221 32 H 4.794827 4.236005 4.840828 5.688540 5.922407 33 H 3.252651 3.763329 6.105228 4.577663 3.887586 34 H 2.649064 4.456850 5.153438 5.924503 4.131686 35 H 6.297631 4.863580 5.741084 4.854750 6.446498 36 H 5.964915 5.804037 4.338234 6.371787 6.410815 37 H 6.875216 4.702624 5.954684 5.379268 7.495093 38 H 3.676753 5.578002 5.087422 5.513395 3.139376 39 H 4.575436 7.201777 3.376996 7.304218 4.136880 40 H 4.611765 8.511838 2.163332 9.949844 5.906659 41 H 5.541809 9.383766 2.145452 9.744810 5.234354 42 H 1.080808 6.889381 4.799780 8.197954 3.146937 43 H 7.558637 1.081069 9.793961 2.946643 8.433481 44 H 3.131877 8.475292 5.779024 8.553477 1.081059 45 H 9.110023 2.745815 11.316197 2.163445 9.561208 46 H 7.253956 4.022258 8.733364 2.146481 6.938723 47 H 10.843030 5.084530 13.140601 3.409980 10.914765 48 H 9.361412 5.891429 11.013589 3.410165 8.730107 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428707 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812774 6.127534 8.077193 7.505804 8.383892 33 H 5.690344 4.832143 6.773187 6.067565 6.938379 34 H 6.973465 6.357854 8.186594 7.667380 8.495837 35 H 6.174779 4.652578 7.111878 5.832444 6.968722 36 H 7.656748 6.333072 8.709089 7.565856 8.673115 37 H 6.516005 5.584972 7.613671 6.829680 7.754295 38 H 6.856337 5.120940 7.694567 6.191314 7.408895 39 H 8.699061 6.870077 9.567973 7.933632 9.231417 40 H 11.135138 10.169958 12.358017 11.492362 12.525592 41 H 11.131712 9.360050 12.045604 10.422526 11.726638 42 H 9.235098 8.464853 10.355050 9.672208 10.556905 43 H 2.934255 4.309053 4.265955 5.311087 5.296433 44 H 9.730990 8.148838 10.445561 8.983834 10.106313 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876568 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782893 0.000000 33 H 8.250124 3.316146 0.000000 34 H 9.856604 2.587001 1.779317 0.000000 35 H 8.208826 3.061827 4.260695 4.715315 0.000000 36 H 9.947959 2.505960 4.735146 4.531408 1.776323 37 H 9.061620 2.488039 4.899694 4.856966 1.774671 38 H 8.570427 4.032745 2.550151 3.470676 3.470063 39 H 10.370780 4.283731 4.506146 4.628508 3.475038 40 H 13.874467 4.519463 6.127197 4.670322 6.485314 41 H 12.857263 5.782257 6.574380 6.174248 5.530605 42 H 11.835406 4.719744 3.649637 2.548351 6.702730 43 H 6.631399 5.175815 4.582213 5.222801 5.926080 44 H 11.089759 6.855890 4.776305 5.183149 7.044042 45 H 4.584502 6.847588 5.920774 7.007413 6.632480 46 H 4.601720 5.549511 4.321200 5.839541 3.811201 47 H 2.670963 8.961070 7.676675 9.038047 8.127277 48 H 2.672963 8.032916 6.545514 8.189598 6.060325 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967127 4.812266 0.000000 39 H 3.088299 4.639655 2.414611 0.000000 40 H 5.007024 6.211944 6.009325 4.953640 0.000000 41 H 4.482188 6.253614 4.750754 2.505188 4.301126 42 H 6.199941 7.012996 4.499762 5.237887 4.202578 43 H 6.851013 5.680480 6.555427 8.257256 9.353655 44 H 7.085199 8.241495 3.659494 4.497564 6.696786 45 H 7.965974 6.713449 7.401221 9.220219 11.194680 46 H 5.503736 4.985014 4.189055 5.838877 9.392113 47 H 9.694852 8.521711 8.734343 10.631884 13.275117 48 H 7.813054 7.251761 6.267058 7.895836 11.816488 41 42 43 44 45 41 H 0.000000 42 H 6.004472 0.000000 43 H 10.426354 7.552426 0.000000 44 H 5.442957 4.163520 9.270926 0.000000 45 H 11.588508 9.306053 2.292185 10.230971 0.000000 46 H 8.328682 7.862691 4.770683 7.345147 4.296478 47 H 13.103766 11.198967 4.726714 11.402310 2.462744 48 H 10.348063 10.056223 6.330290 8.922948 4.961921 46 47 48 46 H 0.000000 47 H 4.961859 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4996274441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4452790185 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000003 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3291. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3281 2861. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000544 -0.000001055 -0.000000503 2 9 0.000000240 -0.000000241 0.000000449 3 9 0.000000014 0.000000928 0.000000871 4 8 -0.000000102 0.000000265 0.000000207 5 7 0.000000298 -0.000000079 0.000000774 6 7 0.000000420 -0.000000150 -0.000000799 7 7 0.000000381 0.000000509 0.000000903 8 7 0.000000653 0.000000169 0.000001673 9 7 -0.000000074 -0.000000155 -0.000000977 10 6 0.000000138 0.000000146 0.000000023 11 6 -0.000000267 0.000000096 -0.000000513 12 6 0.000000157 -0.000000170 0.000000401 13 6 0.000000175 0.000000393 0.000000362 14 6 -0.000000263 0.000000234 -0.000000566 15 6 -0.000000172 -0.000000168 -0.000000122 16 6 -0.000000342 0.000000077 0.000000455 17 6 -0.000000471 0.000000725 0.000000186 18 6 0.000000063 -0.000000671 -0.000000360 19 6 -0.000000037 0.000000358 0.000000432 20 6 -0.000000398 0.000000860 0.000000751 21 6 -0.000000002 0.000000036 0.000001082 22 6 0.000000227 -0.000000573 -0.000000676 23 6 -0.000000319 0.000000719 0.000000512 24 6 0.000000098 -0.000000486 -0.000000636 25 6 -0.000000062 0.000000022 0.000001286 26 6 -0.000000038 -0.000000746 -0.000000852 27 6 -0.000000130 -0.000000169 -0.000000516 28 6 0.000000081 -0.000000670 -0.000000847 29 6 -0.000000144 -0.000000026 -0.000000698 30 6 -0.000000014 -0.000000252 -0.000000931 31 6 -0.000000203 -0.000000342 -0.000000918 32 1 -0.000000051 -0.000000202 -0.000000238 33 1 0.000000395 -0.000000323 0.000000341 34 1 0.000000292 -0.000000460 0.000000467 35 1 -0.000000371 0.000000469 -0.000000528 36 1 -0.000000439 0.000000493 -0.000000433 37 1 -0.000000338 0.000000159 -0.000000798 38 1 -0.000000184 0.000000448 0.000000515 39 1 -0.000000298 0.000000874 0.000000394 40 1 0.000000069 0.000000199 0.000000520 41 1 -0.000000426 0.000001197 0.000000740 42 1 0.000000501 -0.000000365 0.000001103 43 1 0.000000207 -0.000001098 -0.000000903 44 1 0.000000220 0.000000483 0.000001572 45 1 0.000000262 -0.000000906 -0.000001076 46 1 -0.000000222 0.000000088 -0.000000445 47 1 0.000000195 -0.000000850 -0.000001116 48 1 -0.000000263 0.000000207 -0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001673 RMS 0.000000554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000085 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= -2.46D-11 DEPred=-3.16D-11 R= 7.77D-01 Trust test= 7.77D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.17232133D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45723 0.54277 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 -0.00000 0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 -0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 -0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 -0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 -0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 0.00000 2.59867 R12 2.50168 -0.00000 -0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 -0.00000 0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 0.00000 2.19793 R16 2.94199 -0.00000 -0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 -0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 -0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 -0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 -0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 -0.00000 0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 -0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 -0.00000 0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 -0.00000 -0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 -0.00000 0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 -0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 -0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 -0.00000 0.00000 2.04243 R39 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 0.00000 2.65105 R41 2.65143 -0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 -0.00000 0.00000 -0.00000 2.04291 R43 2.61882 0.00000 -0.00000 0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 -0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 -0.00000 0.00000 -0.00000 2.64938 R50 2.05109 0.00000 -0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 -0.00000 0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 -0.00000 0.00000 1.56037 A2 1.86160 -0.00000 -0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 -0.00000 -0.00000 -0.00000 2.26842 A6 1.95711 -0.00000 0.00000 -0.00000 0.00000 1.95712 A7 1.78977 -0.00000 -0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 -0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 -0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 0.00000 1.92265 A13 1.90713 0.00000 -0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 0.00000 -0.00000 0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 -0.00000 -0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 -0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 -0.00000 -0.00000 -0.00000 1.88478 A21 1.91841 0.00000 0.00000 -0.00000 0.00000 1.91841 A22 1.90278 0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 0.00000 -0.00000 1.95500 A26 1.90753 0.00000 -0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 -0.00000 0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 -0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 -0.00000 0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 -0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 -0.00000 0.00000 1.89491 A36 1.98368 -0.00000 -0.00000 0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 -0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 0.00000 -0.00000 0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 A41 2.15579 -0.00000 -0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 -0.00000 0.00000 0.00000 2.05467 A44 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 -0.00000 0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 -0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 0.00000 2.04918 A49 2.11215 -0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 -0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 -0.00000 0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 -0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 -0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 0.00000 1.92203 A58 2.11033 -0.00000 -0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 -0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 -0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 0.00000 -0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 -0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 -0.00000 0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 -0.00000 0.00000 2.00544 A67 2.12206 -0.00000 -0.00000 0.00000 -0.00000 2.12206 A68 2.15565 -0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 -0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 -0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 -0.00000 -0.00000 0.00000 -0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 0.00000 2.09019 A76 2.10314 0.00000 -0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 0.00000 2.09081 A79 2.10281 0.00000 -0.00000 0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 -0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D3 -0.00480 -0.00000 -0.00000 -0.00000 -0.00000 -0.00480 D4 3.12486 -0.00000 0.00000 -0.00000 0.00000 3.12487 D5 -2.84284 0.00000 -0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75877 -0.00000 -0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 -0.00000 -0.00000 -0.00000 3.00362 D9 0.01504 -0.00000 -0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 -0.00000 0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 -0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 -0.00000 -0.00000 -0.00000 0.15702 D20 -0.00411 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 -0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 D23 -3.12614 0.00000 -0.00000 0.00000 -0.00000 -3.12614 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 -0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 -0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 -0.00000 0.00000 1.23792 D32 -2.99483 -0.00000 0.00000 -0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04855 D58 3.13723 0.00000 0.00000 -0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 -0.00000 0.00000 -0.00000 1.88658 D64 -1.23760 -0.00000 -0.00000 0.00000 -0.00000 -1.23761 D65 -2.23445 -0.00000 -0.00000 0.00000 -0.00000 -2.23445 D66 0.92455 -0.00000 -0.00000 0.00000 -0.00000 0.92455 D67 -0.14731 -0.00000 -0.00000 0.00000 -0.00000 -0.14731 D68 3.01169 -0.00000 -0.00000 0.00000 -0.00000 3.01169 D69 -0.00364 -0.00000 -0.00000 0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 -0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 -0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 -0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12475 0.00000 -0.00000 0.00000 -0.00000 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D89 -2.95817 -0.00000 -0.00004 -0.00000 -0.00004 -2.95821 D90 0.18628 -0.00000 -0.00004 -0.00000 -0.00004 0.18624 D91 0.20059 -0.00000 -0.00004 0.00000 -0.00004 0.20055 D92 -2.93814 -0.00000 -0.00004 0.00000 -0.00004 -2.93819 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 -0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 -0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00001 -0.00000 -0.00001 0.02616 D103 0.00902 0.00000 -0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 -0.00001 -0.00000 -0.00001 -3.11828 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 -0.00000 0.00000 -0.00754 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12314 D112 -0.01172 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D116 0.00012 0.00000 -0.00000 0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 -0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 -0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 -0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.307671D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666345 2.622485 2 9 0 -3.555398 -0.966404 1.769297 3 9 0 -6.962338 -0.892110 -1.447330 4 8 0 -0.771058 0.250101 -1.225938 5 7 0 -2.107286 1.983596 0.748221 6 7 0 1.548476 -1.080829 0.259657 7 7 0 -1.831398 2.689220 -0.369673 8 7 0 -3.692633 3.487778 0.625271 9 7 0 8.589016 0.983234 -1.724631 10 6 0 -1.492579 -0.226755 -0.115883 11 6 0 -0.878227 -1.597557 0.293014 12 6 0 -1.353531 0.788753 1.046291 13 6 0 -2.971504 -0.419544 -0.464816 14 6 0 -0.803507 -2.546905 -0.904044 15 6 0 0.481440 -1.427269 0.908641 16 6 0 -3.932298 -0.775420 0.481627 17 6 0 -3.422678 -0.232983 -1.772410 18 6 0 2.645159 -0.978011 1.082927 19 6 0 -5.275447 -0.939930 0.183829 20 6 0 -4.760321 -0.388434 -2.123520 21 6 0 -3.225104 2.461884 1.316273 22 6 0 2.398285 -1.257585 2.404488 23 6 0 -5.667545 -0.739282 -1.133402 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810311 3.580031 -0.396370 26 6 0 5.129167 -0.655872 1.223945 27 6 0 3.962947 -0.088722 -0.816010 28 6 0 6.328590 -0.255233 0.657051 29 6 0 5.157632 0.313140 -1.393418 30 6 0 6.348405 0.233662 -0.657670 31 6 0 7.583534 0.646739 -1.246545 32 1 0 -1.543337 -2.020636 1.053524 33 1 0 -0.298603 1.051322 1.156141 34 1 0 -1.723737 0.385133 1.987496 35 1 0 -0.125569 -2.143525 -1.657493 36 1 0 -1.792203 -2.676843 -1.352156 37 1 0 -0.433344 -3.525591 -0.587622 38 1 0 -0.968633 1.203501 -1.299704 39 1 0 -2.689896 0.035164 -2.525502 40 1 0 -5.988764 -1.212163 0.953032 41 1 0 -5.102125 -0.241730 -3.142309 42 1 0 -3.647404 2.040627 2.217578 43 1 0 3.080205 -1.234544 3.243036 44 1 0 -2.879189 4.322342 -1.179262 45 1 0 5.130934 -1.048426 2.236101 46 1 0 3.033758 -0.031016 -1.373117 47 1 0 7.253816 -0.322657 1.220356 48 1 0 5.177840 0.690827 -2.410775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442748 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559714 4.266598 6.299652 0.000000 5 N 4.998821 3.441240 6.054888 2.947509 0.000000 6 N 2.562494 5.323686 8.682360 3.059183 4.795205 7 N 5.880290 4.572850 6.349316 2.794067 1.350446 8 N 7.090419 4.600801 5.845517 4.737628 2.188837 9 N 9.348664 12.786532 15.666475 9.401977 11.023910 10 C 3.819916 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595662 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373025 4.137077 2.422745 2.827263 14 C 3.952126 4.149414 6.400367 2.815655 4.995524 15 C 1.750866 4.153214 7.826036 2.989774 4.285002 16 C 5.223335 1.355221 3.593833 3.736430 3.318721 17 C 6.226161 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238441 9.935471 4.302285 5.609713 19 C 6.538956 2.339440 2.347034 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138550 4.572966 21 C 5.876639 3.473829 5.731814 4.168591 1.341998 22 C 1.713969 5.994547 10.128738 5.049539 5.792119 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602624 11.069882 5.075484 6.561578 25 C 7.021417 5.090711 6.192244 3.991887 2.086369 26 C 4.708572 8.707210 12.385315 6.452548 7.717471 27 C 4.964608 7.998728 10.972960 4.763785 6.602200 28 C 6.082429 9.971764 13.471556 7.362474 8.728384 29 C 6.284086 9.357184 12.179870 5.931391 7.756035 30 C 6.762600 10.267212 13.381585 7.142125 8.748572 31 C 8.187966 11.652181 14.628423 8.364027 9.983900 32 H 2.799622 2.381622 6.073995 3.308868 4.055259 33 H 3.260596 3.879935 7.413525 2.557238 2.075300 34 H 3.274415 2.286754 6.393146 3.354398 2.058640 35 H 4.394226 4.989211 6.953533 2.516415 5.171827 36 H 4.824112 3.972144 5.470341 3.102526 5.121577 37 H 3.893252 4.674583 7.092396 3.844132 5.910813 38 H 5.154297 4.562742 6.351211 0.976446 2.469631 39 H 6.420029 4.494167 4.502894 2.327446 3.853970 40 H 6.955487 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599297 4.761566 5.390488 42 H 5.764210 3.041654 5.746415 4.830854 2.129372 43 H 2.451574 6.802576 11.089160 6.083431 6.594740 44 H 7.967116 6.092790 6.628309 4.585797 3.127419 45 H 4.443003 8.699252 12.642758 6.964582 7.987414 46 H 4.885011 7.359803 10.033391 3.818026 5.915156 47 H 6.789381 10.842271 14.475492 8.408984 9.652561 48 H 7.107214 9.822874 12.280792 6.081733 8.045096 6 7 8 9 10 6 N 0.000000 7 N 5.102242 0.000000 8 N 6.962404 2.256502 0.000000 9 N 7.600458 10.645719 12.752792 0.000000 10 C 3.180957 2.946543 4.380331 10.280598 0.000000 11 C 2.481331 4.441188 5.821676 10.017987 1.556832 12 C 3.540590 2.417661 3.596303 10.323279 1.549594 13 C 4.625189 3.312599 4.120132 11.713264 1.531712 14 C 3.005895 5.362753 6.863181 10.067509 2.545410 15 C 1.296058 4.891707 6.454524 8.858749 2.527377 16 C 5.493763 4.140317 4.272345 12.835254 2.571047 17 C 5.436957 3.610971 4.434615 12.073204 2.543502 18 C 1.375158 5.966423 7.766617 6.859905 4.372918 19 C 6.825799 5.033743 4.722793 14.126717 3.861158 20 C 6.779370 4.596360 4.870404 13.425550 3.838605 21 C 6.037741 2.199207 1.322319 12.288488 3.504496 22 C 2.313810 6.415875 7.923596 7.771489 4.749074 23 C 7.357189 5.201339 4.986105 14.372409 4.327629 24 C 2.446966 6.678412 8.638369 5.392421 5.468735 25 C 6.415061 1.323830 1.353053 11.766576 4.038156 26 C 3.732532 7.885349 9.764856 4.832321 6.769550 27 C 2.823297 6.441321 8.571846 4.834790 5.501999 28 C 4.867138 8.735524 10.697480 3.509378 7.859321 29 C 4.207353 7.452540 9.616685 3.511855 6.793297 30 C 5.060503 8.545284 10.632857 2.592413 7.873153 31 C 6.455622 9.673757 11.778248 1.163095 9.187884 32 H 3.327577 4.928612 5.928365 10.927304 2.141985 33 H 2.959975 2.712983 4.211601 9.343086 2.162661 34 H 3.980182 3.297977 3.919007 10.976816 2.202735 35 H 2.758118 5.284294 7.046029 9.258787 2.814122 36 H 4.037986 5.455405 6.747178 11.013837 2.760630 37 H 3.259195 6.373848 7.828245 10.150137 3.496690 38 H 3.739733 1.953634 4.042726 9.569626 1.929140 39 H 5.192913 3.525427 4.780522 11.346986 2.703412 40 H 7.570205 5.852694 5.241096 14.983368 4.725388 41 H 7.517176 5.193807 5.485486 13.818744 4.710446 42 H 6.369781 3.226828 2.152147 12.899189 3.902478 43 H 3.357138 7.250617 8.661661 7.742303 5.762667 44 H 7.132247 2.102471 2.148145 11.956873 4.873165 45 H 4.091624 8.320705 10.051232 5.636787 7.076574 46 H 2.444202 5.663597 7.849828 5.658017 4.701774 47 H 5.835124 9.702613 11.605959 3.487271 8.848398 48 H 4.841720 7.568956 9.783956 3.491764 7.113577 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371765 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396942 5.990150 5.387963 22 C 3.912727 4.484230 6.145718 4.781234 2.437344 23 C 5.070392 5.069188 2.796047 5.194128 6.515619 24 C 4.920591 5.483938 6.970592 5.317218 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132841 26 C 6.151600 6.644086 8.278203 6.580347 4.721847 27 C 5.190711 5.701146 6.951215 5.363721 4.109382 28 C 7.339793 7.762500 9.368956 7.652163 5.968763 29 C 6.551825 6.969479 8.214742 6.629821 5.495022 30 C 7.515408 7.907682 9.344762 7.677376 6.295498 31 C 8.888672 9.227589 10.637522 8.981043 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173320 3.534676 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473931 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960713 2.863730 3.701962 6.235200 5.548602 43 H 4.950111 5.345787 7.143919 5.831277 3.498589 44 H 6.420019 4.446006 4.796294 7.181278 6.979341 45 H 6.339333 6.843914 8.563875 6.879211 4.850099 46 H 4.531409 5.076797 6.085979 4.612411 3.697333 47 H 8.283444 8.680550 10.363704 8.624431 6.868945 48 H 7.015919 7.390515 8.451715 6.966324 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417146 4.103815 6.807887 4.130215 4.723704 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387978 24 C 7.865156 7.703644 1.467805 9.218401 9.079861 25 C 4.582541 4.099701 7.261283 5.181078 4.747030 26 C 9.092606 9.071440 2.508776 10.460331 10.444091 27 C 8.030586 7.448689 2.476563 9.331246 8.825804 28 C 10.275564 10.049379 3.777757 11.633849 11.432991 29 C 9.344923 8.606022 3.756578 10.625772 9.969506 30 C 10.392743 9.845530 4.267535 11.713214 11.222278 31 C 11.731304 11.053829 5.696823 13.035217 12.418189 32 H 2.754045 3.835822 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576212 5.447885 5.721538 34 H 2.914149 4.171972 4.665154 4.198053 5.169110 35 H 4.575886 3.812388 4.067587 5.600031 4.977796 36 H 3.399732 2.967746 5.339086 4.184389 3.826427 37 H 4.577053 4.602294 4.331060 5.543171 5.560887 38 H 3.984041 2.882581 4.847207 5.034264 4.194023 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084566 42 H 3.320363 4.597804 7.070782 3.958583 5.097456 43 H 7.550588 8.273168 2.218366 8.902948 9.538851 44 H 5.463951 4.625817 7.983086 5.940671 5.159621 45 H 9.235523 9.481423 2.741139 10.607373 10.829534 46 H 7.247079 6.471924 2.660819 8.502535 7.838273 47 H 11.219619 11.088381 4.657047 12.587209 12.470979 48 H 9.670082 8.673514 4.626602 10.893234 10.000719 21 22 23 24 25 21 C 0.000000 22 C 6.829434 0.000000 23 C 4.713161 8.822863 0.000000 24 C 7.815456 2.537918 9.737218 0.000000 25 C 2.086972 7.640471 5.231009 7.968321 0.000000 26 C 8.917554 3.035368 11.051382 1.402877 9.143501 27 C 7.919615 3.766433 9.657657 1.403077 7.714458 28 C 9.954415 4.416508 12.138669 2.424502 9.966869 29 C 9.068064 4.950279 10.879323 2.424609 8.669187 30 C 10.025642 5.215752 12.064659 2.800011 9.754411 31 C 11.255640 6.621427 13.323849 4.229328 10.833236 32 H 4.794827 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763326 6.105228 4.577665 3.887587 34 H 2.649063 4.456846 5.153439 5.924503 4.131686 35 H 6.297633 4.863581 5.741086 4.854749 6.446500 36 H 5.964917 5.804038 4.338234 6.371787 6.410814 37 H 6.875216 4.702626 5.954684 5.379268 7.495093 38 H 3.676755 5.578003 5.087419 5.513401 3.139377 39 H 4.575440 7.201777 3.376996 7.304220 4.136880 40 H 4.611765 8.511837 2.163332 9.949845 5.906654 41 H 5.541812 9.383765 2.145451 9.744811 5.234352 42 H 1.080808 6.889375 4.799785 8.197954 3.146937 43 H 7.558632 1.081069 9.793959 2.946645 8.433481 44 H 3.131877 8.475292 5.779019 8.553484 1.081059 45 H 9.109980 2.745810 11.316195 2.163446 9.561166 46 H 7.254014 4.022262 8.733372 2.146481 6.938792 47 H 10.842999 5.084529 13.140598 3.409980 10.914734 48 H 9.361463 5.891433 11.013595 3.410165 8.730171 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812778 6.127530 8.077196 7.505800 8.383892 33 H 5.690325 4.832172 6.773173 6.067591 6.938385 34 H 6.973450 6.357874 8.186583 7.667399 8.495842 35 H 6.174792 4.652556 7.111887 5.832423 6.968716 36 H 7.656761 6.333054 8.709098 7.565838 8.673110 37 H 6.516026 5.584945 7.613686 6.829655 7.754290 38 H 6.856328 5.120965 7.694561 6.191337 7.408903 39 H 8.699060 6.870082 9.567972 7.933637 9.231418 40 H 11.135136 10.169964 12.358015 11.492368 12.525594 41 H 11.131712 9.360053 12.045604 10.422529 11.726639 42 H 9.235075 8.464882 10.355032 9.672237 10.556911 43 H 2.934252 4.309060 4.265955 5.311096 5.296439 44 H 9.730970 8.148880 10.445547 8.983877 10.106327 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250131 3.316146 0.000000 34 H 9.856610 2.587001 1.779317 0.000000 35 H 8.208820 3.061826 4.260695 4.715315 0.000000 36 H 9.947953 2.505960 4.735146 4.531408 1.776323 37 H 9.061614 2.488038 4.899694 4.856965 1.774671 38 H 8.570435 4.032745 2.550152 3.470676 3.470065 39 H 10.370782 4.283730 4.506146 4.628508 3.475039 40 H 13.874470 4.519463 6.127198 4.670323 6.485316 41 H 12.857263 5.782256 6.574380 6.174249 5.530606 42 H 11.835414 4.719744 3.649636 2.548351 6.702733 43 H 6.631405 5.175814 4.582212 5.222796 5.926080 44 H 11.089777 6.855888 4.776306 5.183149 7.044044 45 H 4.584501 6.847597 5.920737 7.007383 6.632507 46 H 4.601720 5.549503 4.321253 5.839577 3.811157 47 H 2.670963 8.961075 7.676651 9.038027 8.127294 48 H 2.672964 8.032909 6.545554 8.189628 6.060292 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088297 4.639654 2.414609 0.000000 40 H 5.007026 6.211944 6.009323 4.953640 0.000000 41 H 4.482187 6.253613 4.750751 2.505188 4.301126 42 H 6.199943 7.012996 4.499763 5.237892 4.202581 43 H 6.851013 5.680481 6.555429 8.257256 9.353653 44 H 7.085197 8.241495 3.659494 4.497564 6.696781 45 H 7.966000 6.713490 7.401203 9.220218 11.194675 46 H 5.503702 4.984963 4.189100 5.838886 9.392123 47 H 9.694868 8.521737 8.734330 10.631881 13.275112 48 H 7.813026 7.251721 6.267092 7.895843 11.816497 41 42 43 44 45 41 H 0.000000 42 H 6.004478 0.000000 43 H 10.426353 7.552419 0.000000 44 H 5.442954 4.163520 9.270927 0.000000 45 H 11.588509 9.306009 2.292171 10.230930 0.000000 46 H 8.328688 7.862743 4.770692 7.345219 4.296478 47 H 13.103765 11.198935 4.726711 11.402279 2.462743 48 H 10.348067 10.056269 6.330301 8.923017 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993109085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449625125 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2772 2523. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 3424 3122. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000231 -0.000000709 -0.000000534 2 9 0.000000188 -0.000000206 0.000000247 3 9 -0.000000257 0.000000896 0.000000784 4 8 -0.000000134 0.000000362 0.000000179 5 7 0.000000347 -0.000000112 0.000000851 6 7 0.000000018 -0.000000156 -0.000000465 7 7 0.000000128 0.000000203 0.000000963 8 7 0.000000396 0.000000101 0.000001356 9 7 -0.000000117 -0.000000191 -0.000000984 10 6 -0.000000003 0.000000126 0.000000184 11 6 -0.000000067 -0.000000014 -0.000000257 12 6 0.000000232 -0.000000186 0.000000428 13 6 -0.000000093 0.000000329 0.000000345 14 6 -0.000000316 0.000000274 -0.000000537 15 6 -0.000000011 -0.000000351 -0.000000422 16 6 0.000000011 0.000000147 0.000000419 17 6 -0.000000266 0.000000715 0.000000430 18 6 0.000000117 -0.000000469 -0.000000613 19 6 -0.000000019 0.000000342 0.000000525 20 6 -0.000000335 0.000000905 0.000000596 21 6 0.000000369 -0.000000063 0.000001116 22 6 0.000000283 -0.000000863 -0.000000728 23 6 -0.000000216 0.000000713 0.000000638 24 6 -0.000000011 -0.000000441 -0.000000725 25 6 0.000000167 0.000000369 0.000001455 26 6 0.000000164 -0.000000718 -0.000000926 27 6 -0.000000078 -0.000000084 -0.000000571 28 6 0.000000114 -0.000000642 -0.000001028 29 6 -0.000000147 -0.000000039 -0.000000611 30 6 -0.000000045 -0.000000323 -0.000000823 31 6 -0.000000256 -0.000000305 -0.000000843 32 1 0.000000010 -0.000000167 -0.000000299 33 1 0.000000254 -0.000000298 0.000000333 34 1 0.000000324 -0.000000404 0.000000363 35 1 -0.000000380 0.000000440 -0.000000543 36 1 -0.000000393 0.000000477 -0.000000438 37 1 -0.000000339 0.000000171 -0.000000849 38 1 -0.000000091 0.000000414 0.000000467 39 1 -0.000000342 0.000000859 0.000000404 40 1 0.000000056 0.000000191 0.000000554 41 1 -0.000000459 0.000001201 0.000000685 42 1 0.000000478 -0.000000339 0.000001103 43 1 0.000000391 -0.000001108 -0.000000747 44 1 0.000000178 0.000000490 0.000001584 45 1 0.000000251 -0.000001001 -0.000000982 46 1 -0.000000181 0.000000121 -0.000000426 47 1 0.000000136 -0.000000886 -0.000001127 48 1 -0.000000285 0.000000228 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001584 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000018 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 1.82D-12 DEPred=-3.31D-11 R=-5.50D-02 Trust test=-5.50D-02 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-3.79617080D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 -0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 -0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04550 0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 -0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 0.00000 0.00000 -0.00000 -0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01687 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 -0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08918 0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 0.00000 0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23760 D65 -2.23445 0.00000 0.00000 0.00000 0.00000 -2.23445 D66 0.92455 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14731 0.00000 0.00000 0.00000 0.00000 -0.14731 D68 3.01169 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95821 0.00000 0.00000 0.00001 0.00001 -2.95820 D90 0.18624 0.00000 0.00000 0.00001 0.00001 0.18625 D91 0.20055 0.00000 0.00000 0.00001 0.00001 0.20056 D92 -2.93819 0.00000 0.00000 0.00001 0.00001 -2.93818 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02616 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11828 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12314 0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.020685D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666346 2.622486 2 9 0 -3.555397 -0.966401 1.769299 3 9 0 -6.962340 -0.892110 -1.447325 4 8 0 -0.771059 0.250097 -1.225940 5 7 0 -2.107283 1.983597 0.748216 6 7 0 1.548475 -1.080829 0.259658 7 7 0 -1.831395 2.689219 -0.369679 8 7 0 -3.692630 3.487779 0.625262 9 7 0 8.589014 0.983242 -1.724627 10 6 0 -1.492579 -0.226756 -0.115884 11 6 0 -0.878227 -1.597558 0.293015 12 6 0 -1.353529 0.788754 1.046289 13 6 0 -2.971504 -0.419545 -0.464815 14 6 0 -0.803509 -2.546908 -0.904041 15 6 0 0.481440 -1.427270 0.908642 16 6 0 -3.932298 -0.775418 0.481629 17 6 0 -3.422679 -0.232986 -1.772409 18 6 0 2.645159 -0.978013 1.082927 19 6 0 -5.275447 -0.939928 0.183832 20 6 0 -4.760323 -0.388437 -2.123518 21 6 0 -3.225102 2.461886 1.316266 22 6 0 2.398285 -1.257587 2.404488 23 6 0 -5.667546 -0.739282 -1.133399 24 6 0 3.930253 -0.573914 0.500100 25 6 0 -2.810307 3.580030 -0.396378 26 6 0 5.129168 -0.655885 1.223941 27 6 0 3.962943 -0.088706 -0.816004 28 6 0 6.328591 -0.255245 0.657047 29 6 0 5.157628 0.313158 -1.393411 30 6 0 6.348403 0.233666 -0.657668 31 6 0 7.583531 0.646745 -1.246542 32 1 0 -1.543338 -2.020636 1.053526 33 1 0 -0.298601 1.051322 1.156137 34 1 0 -1.723736 0.385136 1.987494 35 1 0 -0.125571 -2.143530 -1.657491 36 1 0 -1.792204 -2.676846 -1.352153 37 1 0 -0.433346 -3.525594 -0.587617 38 1 0 -0.968632 1.203497 -1.299708 39 1 0 -2.689897 0.035159 -2.525503 40 1 0 -5.988764 -1.212159 0.953036 41 1 0 -5.102127 -0.241735 -3.142307 42 1 0 -3.647402 2.040631 2.217572 43 1 0 3.080206 -1.234546 3.243036 44 1 0 -2.879184 4.322339 -1.179271 45 1 0 5.130937 -1.048453 2.236091 46 1 0 3.033753 -0.030990 -1.373107 47 1 0 7.253818 -0.322679 1.220348 48 1 0 5.177834 0.690857 -2.410763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442748 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559715 4.266599 6.299651 0.000000 5 N 4.998823 3.441240 6.054888 2.947509 0.000000 6 N 2.562494 5.323685 8.682360 3.059183 4.795202 7 N 5.880291 4.572851 6.349318 2.794067 1.350446 8 N 7.090421 4.600802 5.845515 4.737627 2.188837 9 N 9.348663 12.786529 15.666475 9.401975 11.023903 10 C 3.819917 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595663 2.907152 6.364131 2.406750 1.443829 13 C 4.992140 2.373025 4.137077 2.422745 2.827263 14 C 3.952125 4.149414 6.400368 2.815655 4.995524 15 C 1.750866 4.153214 7.826035 2.989775 4.285002 16 C 5.223335 1.355221 3.593833 3.736430 3.318722 17 C 6.226161 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238440 9.935471 4.302285 5.609712 19 C 6.538955 2.339440 2.347034 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138550 4.572966 21 C 5.876641 3.473828 5.731812 4.168591 1.341998 22 C 1.713969 5.994546 10.128738 5.049540 5.792120 23 C 7.491778 3.597001 1.341043 4.996301 4.861072 24 C 3.977936 7.602622 11.069882 5.075484 6.561575 25 C 7.021419 5.090712 6.192245 3.991887 2.086369 26 C 4.708572 8.707210 12.385315 6.452550 7.717474 27 C 4.964607 7.998724 10.972959 4.763781 6.602187 28 C 6.082429 9.971764 13.471556 7.362475 8.728385 29 C 6.284085 9.357180 12.179869 5.931387 7.756022 30 C 6.762600 10.267209 13.381584 7.142124 8.748565 31 C 8.187966 11.652178 14.628423 8.364026 9.983893 32 H 2.799622 2.381622 6.073994 3.308868 4.055260 33 H 3.260598 3.879935 7.413525 2.557238 2.075300 34 H 3.274417 2.286754 6.393146 3.354398 2.058640 35 H 4.394226 4.989212 6.953534 2.516414 5.171826 36 H 4.824111 3.972145 5.470342 3.102526 5.121577 37 H 3.893250 4.674583 7.092397 3.844132 5.910813 38 H 5.154299 4.562742 6.351212 0.976446 2.469631 39 H 6.420030 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578363 2.609984 5.840426 5.031968 41 H 8.335922 5.200134 2.599297 4.761566 5.390488 42 H 5.764212 3.041653 5.746412 4.830853 2.129372 43 H 2.451574 6.802575 11.089161 6.083433 6.594742 44 H 7.967117 6.092791 6.628310 4.585796 3.127420 45 H 4.443004 8.699254 12.642758 6.964585 7.987423 46 H 4.885010 7.359797 10.033390 3.818018 5.915136 47 H 6.789381 10.842272 14.475492 8.408986 9.652566 48 H 7.107213 9.822869 12.280791 6.081727 8.045077 6 7 8 9 10 6 N 0.000000 7 N 5.102239 0.000000 8 N 6.962401 2.256502 0.000000 9 N 7.600458 10.645710 12.752782 0.000000 10 C 3.180955 2.946543 4.380331 10.280596 0.000000 11 C 2.481331 4.441188 5.821676 10.017987 1.556832 12 C 3.540587 2.417661 3.596303 10.323273 1.549594 13 C 4.625188 3.312599 4.120131 11.713262 1.531712 14 C 3.005896 5.362753 6.863180 10.067512 2.545410 15 C 1.296058 4.891706 6.454524 8.858749 2.527377 16 C 5.493762 4.140318 4.272344 12.835252 2.571047 17 C 5.436957 3.610972 4.434613 12.073204 2.543502 18 C 1.375158 5.966421 7.766616 6.859905 4.372917 19 C 6.825798 5.033744 4.722792 14.126715 3.861158 20 C 6.779370 4.596361 4.870402 13.425550 3.838605 21 C 6.037738 2.199206 1.322319 12.288480 3.504495 22 C 2.313810 6.415876 7.923597 7.771488 4.749074 23 C 7.357188 5.201341 4.986104 14.372409 4.327629 24 C 2.446966 6.678408 8.638365 5.392420 5.468734 25 C 6.415058 1.323830 1.353053 11.766565 4.038156 26 C 3.732531 7.885352 9.764860 4.832320 6.769551 27 C 2.823298 6.441306 8.571832 4.834790 5.501995 28 C 4.867137 8.735525 10.697482 3.509378 7.859322 29 C 4.207354 7.452525 9.616669 3.511854 6.793294 30 C 5.060503 8.545277 10.632850 2.592413 7.873151 31 C 6.455622 9.673749 11.778240 1.163095 9.187881 32 H 3.327578 4.928612 5.928364 10.927304 2.141985 33 H 2.959971 2.712983 4.211601 9.343079 2.162661 34 H 3.980180 3.297977 3.919007 10.976811 2.202735 35 H 2.758119 5.284293 7.046028 9.258790 2.814122 36 H 4.037987 5.455405 6.747177 11.013840 2.760630 37 H 3.259197 6.373848 7.828245 10.150141 3.496690 38 H 3.739731 1.953634 4.042724 9.569622 1.929141 39 H 5.192913 3.525427 4.780520 11.346986 2.703412 40 H 7.570204 5.852695 5.241096 14.983366 4.725387 41 H 7.517176 5.193808 5.485484 13.818745 4.710446 42 H 6.369778 3.226828 2.152147 12.899181 3.902477 43 H 3.357138 7.250618 8.661663 7.742301 5.762668 44 H 7.132244 2.102471 2.148144 11.956862 4.873165 45 H 4.091622 8.320714 10.051244 5.636787 7.076576 46 H 2.444204 5.663574 7.849806 5.658016 4.701767 47 H 5.835123 9.702618 11.605966 3.487271 8.848400 48 H 4.841722 7.568934 9.783934 3.491764 7.113571 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482001 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371763 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396941 5.990150 5.387963 22 C 3.912727 4.484231 6.145718 4.781233 2.437344 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920590 5.483935 6.970591 5.317219 3.576232 25 C 5.569167 3.463338 4.003407 6.467173 6.132840 26 C 6.151599 6.644089 8.278203 6.580344 4.721846 27 C 5.190712 5.701136 6.951212 5.363727 4.109382 28 C 7.339793 7.762501 9.368957 7.652161 5.968762 29 C 6.551826 6.969469 8.214739 6.629828 5.495023 30 C 7.515408 7.907677 9.344761 7.677378 6.295498 31 C 8.888672 9.227583 10.637521 8.981045 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866750 4.219558 3.051481 35 H 2.160799 4.173319 3.534676 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610795 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863731 3.701960 6.235199 5.548601 43 H 4.950111 5.345789 7.143920 5.831276 3.498589 44 H 6.420019 4.446006 4.796294 7.181277 6.979340 45 H 6.339331 6.843922 8.563876 6.879203 4.850098 46 H 4.531411 5.076781 6.085975 4.612423 3.697334 47 H 8.283443 8.680554 10.363705 8.624427 6.868944 48 H 7.015921 7.390501 8.451712 6.966333 6.128706 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971563 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417146 4.103813 6.807885 4.130214 4.723702 22 C 6.633714 7.237396 1.373183 7.994898 8.514924 23 C 2.370803 2.388325 8.606402 1.388920 1.387978 24 C 7.865154 7.703644 1.467805 9.218400 9.079861 25 C 4.582542 4.099701 7.261281 5.181079 4.747031 26 C 9.092606 9.071441 2.508775 10.460331 10.444091 27 C 8.030583 7.448687 2.476563 9.331244 8.825803 28 C 10.275564 10.049379 3.777756 11.633849 11.432992 29 C 9.344920 8.606020 3.756578 10.625770 9.969506 30 C 10.392741 9.845530 4.267535 11.713212 11.222278 31 C 11.731302 11.053828 5.696823 13.035215 12.418189 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576210 5.447885 5.721539 34 H 2.914149 4.171972 4.665153 4.198053 5.169110 35 H 4.575887 3.812389 4.067587 5.600032 4.977797 36 H 3.399734 2.967746 5.339086 4.184390 3.826428 37 H 4.577054 4.602294 4.331060 5.543172 5.560888 38 H 3.984041 2.882581 4.847207 5.034265 4.194024 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084566 42 H 3.320361 4.597802 7.070781 3.958581 5.097453 43 H 7.550589 8.273169 2.218366 8.902948 9.538852 44 H 5.463952 4.625817 7.983084 5.940672 5.159622 45 H 9.235525 9.481424 2.741139 10.607374 10.829535 46 H 7.247075 6.471921 2.660819 8.502532 7.838272 47 H 11.219620 11.088383 4.657047 12.587210 12.470980 48 H 9.670078 8.673512 4.626602 10.893231 10.000717 21 22 23 24 25 21 C 0.000000 22 C 6.829435 0.000000 23 C 4.713159 8.822863 0.000000 24 C 7.815453 2.537918 9.737218 0.000000 25 C 2.086972 7.640473 5.231010 7.968317 0.000000 26 C 8.917558 3.035368 11.051382 1.402877 9.143505 27 C 7.919601 3.766432 9.657656 1.403077 7.714443 28 C 9.954417 4.416508 12.138670 2.424502 9.966870 29 C 9.068051 4.950278 10.879321 2.424609 8.669171 30 C 10.025635 5.215751 12.064658 2.800011 9.754404 31 C 11.255633 6.621426 13.323848 4.229327 10.833227 32 H 4.794827 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763328 6.105228 4.577661 3.887587 34 H 2.649064 4.456846 5.153438 5.924500 4.131686 35 H 6.297633 4.863580 5.741087 4.854750 6.446499 36 H 5.964916 5.804037 4.338235 6.371787 6.410814 37 H 6.875216 4.702625 5.954684 5.379269 7.495092 38 H 3.676754 5.578004 5.087420 5.513399 3.139376 39 H 4.575438 7.201778 3.376996 7.304220 4.136880 40 H 4.611764 8.511837 2.163332 9.949844 5.906656 41 H 5.541810 9.383766 2.145451 9.744811 5.234353 42 H 1.080808 6.889377 4.799782 8.197952 3.146937 43 H 7.558635 1.081069 9.793960 2.946645 8.433482 44 H 3.131877 8.475293 5.779020 8.553480 1.081059 45 H 9.109991 2.745811 11.316196 2.163445 9.561177 46 H 7.253994 4.022261 8.733370 2.146481 6.938769 47 H 10.843005 5.084529 13.140599 3.409980 10.914740 48 H 9.361444 5.891432 11.013593 3.410165 8.730147 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127531 8.077195 7.505801 8.383892 33 H 5.690328 4.832159 6.773174 6.067579 6.938379 34 H 6.973452 6.357865 8.186583 7.667390 8.495837 35 H 6.174789 4.652563 7.111885 5.832430 6.968719 36 H 7.656758 6.333060 8.709096 7.565844 8.673112 37 H 6.516021 5.584954 7.613683 6.829664 7.754293 38 H 6.856331 5.120956 7.694562 6.191329 7.408899 39 H 8.699061 6.870081 9.567973 7.933636 9.231419 40 H 11.135135 10.169962 12.358015 11.492365 12.525592 41 H 11.131713 9.360053 12.045605 10.422529 11.726639 42 H 9.235079 8.464870 10.355034 9.672224 10.556905 43 H 2.934253 4.309058 4.265955 5.311093 5.296437 44 H 9.730974 8.148864 10.445548 8.983860 10.106319 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250125 3.316146 0.000000 34 H 9.856604 2.587002 1.779317 0.000000 35 H 8.208822 3.061826 4.260695 4.715315 0.000000 36 H 9.947956 2.505960 4.735146 4.531408 1.776324 37 H 9.061618 2.488038 4.899693 4.856965 1.774671 38 H 8.570431 4.032745 2.550152 3.470676 3.470064 39 H 10.370782 4.283730 4.506146 4.628508 3.475040 40 H 13.874468 4.519462 6.127197 4.670323 6.485317 41 H 12.857264 5.782256 6.574380 6.174249 5.530607 42 H 11.835407 4.719744 3.649636 2.548351 6.702732 43 H 6.631403 5.175815 4.582213 5.222798 5.926080 44 H 11.089767 6.855888 4.776306 5.183149 7.044043 45 H 4.584501 6.847594 5.920746 7.007390 6.632499 46 H 4.601720 5.549505 4.321234 5.839563 3.811171 47 H 2.670963 8.961074 7.676655 9.038030 8.127289 48 H 2.672963 8.032911 6.545537 8.189615 6.060303 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088297 4.639654 2.414610 0.000000 40 H 5.007027 6.211945 6.009324 4.953640 0.000000 41 H 4.482188 6.253614 4.750752 2.505188 4.301126 42 H 6.199943 7.012996 4.499762 5.237890 4.202579 43 H 6.851013 5.680480 6.555430 8.257257 9.353653 44 H 7.085197 8.241495 3.659494 4.497564 6.696782 45 H 7.965993 6.713479 7.401209 9.220219 11.194676 46 H 5.503713 4.984980 4.189085 5.838884 9.392120 47 H 9.694864 8.521731 8.734333 10.631883 13.275112 48 H 7.813035 7.251735 6.267080 7.895841 11.816494 41 42 43 44 45 41 H 0.000000 42 H 6.004475 0.000000 43 H 10.426354 7.552422 0.000000 44 H 5.442955 4.163520 9.270928 0.000000 45 H 11.588509 9.306020 2.292175 10.230941 0.000000 46 H 8.328687 7.862724 4.770690 7.345194 4.296478 47 H 13.103766 11.198941 4.726712 11.402285 2.462744 48 H 10.348067 10.056251 6.330298 8.922992 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4994725490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4451241440 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 470. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 470. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000346 -0.000000836 -0.000000529 2 9 0.000000208 -0.000000218 0.000000301 3 9 -0.000000201 0.000000903 0.000000802 4 8 -0.000000125 0.000000349 0.000000200 5 7 0.000000259 -0.000000057 0.000000810 6 7 0.000000069 -0.000000182 -0.000000593 7 7 0.000000236 0.000000300 0.000000958 8 7 0.000000462 0.000000113 0.000001511 9 7 -0.000000122 -0.000000191 -0.000000975 10 6 0.000000020 0.000000136 0.000000123 11 6 -0.000000119 0.000000004 -0.000000329 12 6 0.000000212 -0.000000180 0.000000417 13 6 -0.000000035 0.000000343 0.000000352 14 6 -0.000000298 0.000000270 -0.000000544 15 6 -0.000000031 -0.000000257 -0.000000347 16 6 -0.000000057 0.000000141 0.000000396 17 6 -0.000000314 0.000000716 0.000000384 18 6 0.000000076 -0.000000551 -0.000000537 19 6 -0.000000030 0.000000343 0.000000502 20 6 -0.000000337 0.000000896 0.000000637 21 6 0.000000275 -0.000000073 0.000001146 22 6 0.000000237 -0.000000762 -0.000000661 23 6 -0.000000242 0.000000714 0.000000604 24 6 0.000000046 -0.000000455 -0.000000690 25 6 0.000000133 0.000000221 0.000001355 26 6 0.000000145 -0.000000716 -0.000000877 27 6 -0.000000098 -0.000000105 -0.000000601 28 6 0.000000096 -0.000000627 -0.000001029 29 6 -0.000000075 -0.000000037 -0.000000624 30 6 0.000000002 -0.000000294 -0.000000872 31 6 -0.000000290 -0.000000325 -0.000000838 32 1 -0.000000004 -0.000000177 -0.000000280 33 1 0.000000287 -0.000000301 0.000000337 34 1 0.000000317 -0.000000419 0.000000387 35 1 -0.000000386 0.000000443 -0.000000532 36 1 -0.000000397 0.000000484 -0.000000433 37 1 -0.000000340 0.000000171 -0.000000839 38 1 -0.000000109 0.000000418 0.000000479 39 1 -0.000000340 0.000000860 0.000000412 40 1 0.000000058 0.000000190 0.000000550 41 1 -0.000000450 0.000001201 0.000000699 42 1 0.000000494 -0.000000336 0.000001079 43 1 0.000000343 -0.000001100 -0.000000783 44 1 0.000000187 0.000000509 0.000001564 45 1 0.000000246 -0.000000964 -0.000001010 46 1 -0.000000205 0.000000103 -0.000000435 47 1 0.000000140 -0.000000871 -0.000001112 48 1 -0.000000291 0.000000205 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001564 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000030 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= 1.77D-11 DEPred=-1.02D-12 R=-1.74D+01 Trust test=-1.74D+01 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.81786360D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 -0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 -0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D4 3.12487 -0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 -0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00000 -0.00000 1.88658 D64 -1.23760 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23445 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92455 -0.00000 0.00000 -0.00000 -0.00000 0.92455 D67 -0.14731 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01169 -0.00000 0.00000 -0.00000 -0.00000 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 -0.00000 -0.00000 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95820 -0.00000 0.00000 -0.00004 -0.00004 -2.95824 D90 0.18625 -0.00000 0.00000 -0.00004 -0.00004 0.18621 D91 0.20056 -0.00000 0.00000 -0.00005 -0.00005 0.20051 D92 -2.93818 -0.00000 0.00000 -0.00005 -0.00005 -2.93822 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-9.801548D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666351 2.622480 2 9 0 -3.555398 -0.966411 1.769294 3 9 0 -6.962338 -0.892106 -1.447333 4 8 0 -0.771058 0.250108 -1.225936 5 7 0 -2.107288 1.983594 0.748229 6 7 0 1.548476 -1.080828 0.259654 7 7 0 -1.831402 2.689222 -0.369663 8 7 0 -3.692635 3.487777 0.625287 9 7 0 8.589018 0.983224 -1.724634 10 6 0 -1.492579 -0.226753 -0.115883 11 6 0 -0.878226 -1.597556 0.293008 12 6 0 -1.353532 0.788751 1.046295 13 6 0 -2.971504 -0.419542 -0.464817 14 6 0 -0.803506 -2.546900 -0.904052 15 6 0 0.481441 -1.427271 0.908637 16 6 0 -3.932298 -0.775421 0.481624 17 6 0 -3.422678 -0.232976 -1.772410 18 6 0 2.645159 -0.978012 1.082925 19 6 0 -5.275447 -0.939931 0.183825 20 6 0 -4.760321 -0.388426 -2.123521 21 6 0 -3.225105 2.461880 1.316284 22 6 0 2.398284 -1.257588 2.404485 23 6 0 -5.667545 -0.739278 -1.133405 24 6 0 3.930254 -0.573914 0.500098 25 6 0 -2.810315 3.580032 -0.396356 26 6 0 5.129162 -0.655837 1.223958 27 6 0 3.962953 -0.088758 -0.816024 28 6 0 6.328586 -0.255201 0.657062 29 6 0 5.157639 0.313101 -1.393433 30 6 0 6.348406 0.233657 -0.657672 31 6 0 7.583535 0.646731 -1.246549 32 1 0 -1.543337 -2.020639 1.053517 33 1 0 -0.298604 1.051320 1.156145 34 1 0 -1.723738 0.385126 1.987498 35 1 0 -0.125567 -2.143518 -1.657500 36 1 0 -1.792201 -2.676836 -1.352166 37 1 0 -0.433343 -3.525588 -0.587633 38 1 0 -0.968635 1.203507 -1.299700 39 1 0 -2.689896 0.035175 -2.525502 40 1 0 -5.988764 -1.212167 0.953027 41 1 0 -5.102125 -0.241719 -3.142309 42 1 0 -3.647403 2.040620 2.217589 43 1 0 3.080203 -1.234552 3.243035 44 1 0 -2.879194 4.322346 -1.179245 45 1 0 5.130925 -1.048360 2.236125 46 1 0 3.033769 -0.031077 -1.373140 47 1 0 7.253807 -0.322596 1.220378 48 1 0 5.177852 0.690760 -2.410800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559713 4.266599 6.299652 0.000000 5 N 4.998820 3.441239 6.054887 2.947509 0.000000 6 N 2.562493 5.323686 8.682361 3.059185 4.795206 7 N 5.880289 4.572849 6.349314 2.794067 1.350446 8 N 7.090416 4.600802 5.845518 4.737630 2.188837 9 N 9.348665 12.786534 15.666475 9.401979 11.023917 10 C 3.819915 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595660 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149414 6.400368 2.815655 4.995524 15 C 1.750865 4.153214 7.826036 2.989775 4.285002 16 C 5.223334 1.355221 3.593832 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238441 9.935471 4.302286 5.609713 19 C 6.538955 2.339440 2.347033 4.867560 4.347734 20 C 7.382439 4.115813 2.357923 4.138551 4.572966 21 C 5.876636 3.473829 5.731816 4.168593 1.341998 22 C 1.713969 5.994545 10.128737 5.049538 5.792117 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602624 11.069883 5.075485 6.561580 25 C 7.021416 5.090710 6.192242 3.991888 2.086369 26 C 4.708572 8.707206 12.385314 6.452544 7.717456 27 C 4.964609 7.998734 10.972963 4.763793 6.602223 28 C 6.082430 9.971761 13.471555 7.362470 8.728372 29 C 6.284088 9.357190 12.179872 5.931398 7.756057 30 C 6.762601 10.267213 13.381585 7.142127 8.748577 31 C 8.187967 11.652183 14.628423 8.364028 9.983906 32 H 2.799622 2.381621 6.073994 3.308868 4.055259 33 H 3.260594 3.879935 7.413525 2.557238 2.075300 34 H 3.274413 2.286754 6.393146 3.354398 2.058640 35 H 4.394226 4.989212 6.953534 2.516416 5.171828 36 H 4.824112 3.972144 5.470342 3.102526 5.121577 37 H 3.893252 4.674582 7.092396 3.844133 5.910813 38 H 5.154298 4.562741 6.351210 0.976446 2.469631 39 H 6.420029 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578364 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599297 4.761566 5.390488 42 H 5.764207 3.041656 5.746419 4.830855 2.129372 43 H 2.451573 6.802574 11.089159 6.083431 6.594739 44 H 7.967114 6.092789 6.628306 4.585798 3.127419 45 H 4.443003 8.699245 12.642757 6.964574 7.987384 46 H 4.885012 7.359814 10.033396 3.818042 5.915198 47 H 6.789381 10.842265 14.475489 8.408977 9.652540 48 H 7.107215 9.822884 12.280795 6.081744 8.045131 6 7 8 9 10 6 N 0.000000 7 N 5.102244 0.000000 8 N 6.962405 2.256502 0.000000 9 N 7.600457 10.645728 12.752800 0.000000 10 C 3.180957 2.946543 4.380332 10.280600 0.000000 11 C 2.481331 4.441188 5.821677 10.017985 1.556831 12 C 3.540590 2.417661 3.596303 10.323283 1.549594 13 C 4.625190 3.312597 4.120133 11.713265 1.531712 14 C 3.005895 5.362753 6.863182 10.067505 2.545411 15 C 1.296058 4.891707 6.454524 8.858748 2.527378 16 C 5.493763 4.140315 4.272346 12.835256 2.571047 17 C 5.436958 3.610969 4.434617 12.073205 2.543502 18 C 1.375158 5.966424 7.766617 6.859905 4.372918 19 C 6.825799 5.033741 4.722794 14.126718 3.861158 20 C 6.779371 4.596358 4.870406 13.425551 3.838605 21 C 6.037742 2.199207 1.322319 12.288495 3.504497 22 C 2.313810 6.415874 7.923593 7.771491 4.749073 23 C 7.357189 5.201337 4.986107 14.372410 4.327629 24 C 2.446966 6.678415 8.638370 5.392421 5.468736 25 C 6.415063 1.323830 1.353053 11.766586 4.038156 26 C 3.732534 7.885334 9.764837 4.832320 6.769545 27 C 2.823294 6.441348 8.571873 4.834790 5.502006 28 C 4.867139 8.735513 10.697465 3.509377 7.859318 29 C 4.207350 7.452567 9.616712 3.511855 6.793304 30 C 5.060503 8.545291 10.632863 2.592412 7.873155 31 C 6.455621 9.673765 11.778256 1.163095 9.187885 32 H 3.327578 4.928611 5.928364 10.927303 2.141985 33 H 2.959975 2.712984 4.211601 9.343091 2.162661 34 H 3.980182 3.297977 3.919007 10.976820 2.202735 35 H 2.758118 5.284295 7.046032 9.258781 2.814123 36 H 4.037986 5.455404 6.747179 11.013832 2.760630 37 H 3.259195 6.373848 7.828246 10.150131 3.496690 38 H 3.739736 1.953634 4.042727 9.569631 1.929140 39 H 5.192914 3.525425 4.780525 11.346987 2.703412 40 H 7.570205 5.852692 5.241097 14.983369 4.725388 41 H 7.517177 5.193805 5.485488 13.818744 4.710446 42 H 6.369781 3.226828 2.152147 12.899194 3.902479 43 H 3.357138 7.250617 8.661658 7.742307 5.762667 44 H 7.132249 2.102471 2.148145 11.956884 4.873165 45 H 4.091629 8.320676 10.051196 5.636786 7.076566 46 H 2.444195 5.663646 7.849876 5.658017 4.701788 47 H 5.835126 9.702592 11.605932 3.487270 8.848392 48 H 4.841716 7.568998 9.784000 3.491764 7.113587 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529638 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853256 4.482002 17 C 3.549968 3.642855 1.395766 3.601160 4.884311 18 C 3.663611 4.371764 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396944 5.990151 5.387963 22 C 3.912727 4.484228 6.145717 4.781235 2.437343 23 C 5.070392 5.069189 2.796047 5.194129 6.515619 24 C 4.920591 5.483938 6.970593 5.317217 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132841 26 C 6.151603 6.644074 8.278200 6.580357 4.721849 27 C 5.190708 5.701164 6.951220 5.363707 4.109380 28 C 7.339795 7.762491 9.368954 7.652170 5.968764 29 C 6.551822 6.969495 8.214747 6.629808 5.495021 30 C 7.515408 7.907685 9.344763 7.677373 6.295498 31 C 8.888671 9.227593 10.637523 8.981038 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051481 35 H 2.160799 4.173320 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413268 2.709760 3.774832 3.728332 39 H 3.727192 3.887349 2.128965 3.585342 4.897901 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610795 5.714737 3.426387 5.366729 6.999421 42 H 4.960714 2.863730 3.701965 6.235201 5.548601 43 H 4.950110 5.345786 7.143918 5.831277 3.498589 44 H 6.420019 4.446006 4.796293 7.181278 6.979341 45 H 6.339339 6.843892 8.563870 6.879231 4.850104 46 H 4.531403 5.076829 6.085989 4.612384 3.697329 47 H 8.283447 8.680534 10.363699 8.624443 6.868947 48 H 7.015914 7.390540 8.451723 6.966303 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417148 4.103817 6.807886 4.130216 4.723706 22 C 6.633713 7.237395 1.373183 7.994897 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865156 7.703645 1.467805 9.218402 9.079862 25 C 4.582540 4.099700 7.261283 5.181077 4.747030 26 C 9.092603 9.071439 2.508776 10.460329 10.444090 27 C 8.030591 7.448693 2.476563 9.331251 8.825807 28 C 10.275561 10.049377 3.777757 11.633847 11.432990 29 C 9.344928 8.606025 3.756578 10.625776 9.969509 30 C 10.392744 9.845531 4.267536 11.713215 11.222278 31 C 11.731305 11.053829 5.696823 13.035217 12.418189 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576211 5.447885 5.721539 34 H 2.914149 4.171973 4.665154 4.198053 5.169110 35 H 4.575887 3.812389 4.067587 5.600032 4.977797 36 H 3.399733 2.967746 5.339086 4.184389 3.826427 37 H 4.577053 4.602294 4.331061 5.543170 5.560888 38 H 3.984040 2.882579 4.847209 5.034263 4.194022 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320366 4.597808 7.070780 3.958587 5.097460 43 H 7.550587 8.273168 2.218366 8.902946 9.538851 44 H 5.463949 4.625816 7.983087 5.940669 5.159619 45 H 9.235518 9.481421 2.741141 10.607369 10.829533 46 H 7.247089 6.471931 2.660819 8.502542 7.838279 47 H 11.219615 11.088378 4.657048 12.587205 12.470977 48 H 9.670090 8.673519 4.626602 10.893240 10.000722 21 22 23 24 25 21 C 0.000000 22 C 6.829430 0.000000 23 C 4.713163 8.822863 0.000000 24 C 7.815457 2.537919 9.737219 0.000000 25 C 2.086972 7.640470 5.231008 7.968323 0.000000 26 C 8.917537 3.035366 11.051380 1.402877 9.143484 27 C 7.919638 3.766436 9.657660 1.403077 7.714487 28 C 9.954401 4.416508 12.138668 2.424502 9.966856 29 C 9.068088 4.950282 10.879326 2.424609 8.669216 30 C 10.025647 5.215754 12.064660 2.800011 9.754419 31 C 11.255646 6.621429 13.323849 4.229328 10.833246 32 H 4.794827 4.236005 4.840827 5.688540 5.922405 33 H 3.252650 3.763324 6.105228 4.577665 3.887588 34 H 2.649063 4.456843 5.153439 5.924503 4.131686 35 H 6.297635 4.863581 5.741087 4.854748 6.446501 36 H 5.964918 5.804038 4.338235 6.371786 6.410814 37 H 6.875217 4.702628 5.954684 5.379267 7.495093 38 H 3.676756 5.578003 5.087418 5.513403 3.139377 39 H 4.575442 7.201776 3.376996 7.304221 4.136881 40 H 4.611767 8.511836 2.163332 9.949846 5.906653 41 H 5.541815 9.383765 2.145451 9.744812 5.234351 42 H 1.080808 6.889371 4.799789 8.197954 3.146937 43 H 7.558630 1.081069 9.793958 2.946647 8.433480 44 H 3.131877 8.475291 5.779017 8.553487 1.081059 45 H 9.109947 2.745806 11.316193 2.163446 9.561133 46 H 7.254057 4.022266 8.733378 2.146481 6.938843 47 H 10.842974 5.084528 13.140595 3.409980 10.914710 48 H 9.361501 5.891437 11.013599 3.410166 8.730217 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812781 6.127527 8.077198 7.505797 8.383891 33 H 5.690310 4.832194 6.773162 6.067611 6.938389 34 H 6.973438 6.357889 8.186574 7.667413 8.495845 35 H 6.174802 4.652539 7.111894 5.832408 6.968712 36 H 7.656770 6.333040 8.709104 7.565825 8.673107 37 H 6.516042 5.584925 7.613697 6.829636 7.754286 38 H 6.856321 5.120982 7.694555 6.191352 7.408907 39 H 8.699059 6.870086 9.567970 7.933640 9.231419 40 H 11.135133 10.169969 12.358013 11.492372 12.525595 41 H 11.131712 9.360056 12.045603 10.422531 11.726639 42 H 9.235057 8.464903 10.355017 9.672257 10.556914 43 H 2.934249 4.309066 4.265955 5.311102 5.296443 44 H 9.730953 8.148911 10.445533 8.983908 10.106336 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250136 3.316146 0.000000 34 H 9.856613 2.587000 1.779317 0.000000 35 H 8.208814 3.061826 4.260695 4.715315 0.000000 36 H 9.947949 2.505961 4.735146 4.531408 1.776324 37 H 9.061609 2.488038 4.899694 4.856964 1.774671 38 H 8.570440 4.032744 2.550153 3.470676 3.470066 39 H 10.370782 4.283730 4.506147 4.628509 3.475041 40 H 13.874471 4.519463 6.127198 4.670324 6.485317 41 H 12.857263 5.782256 6.574380 6.174249 5.530608 42 H 11.835419 4.719744 3.649635 2.548350 6.702735 43 H 6.631409 5.175814 4.582210 5.222794 5.926080 44 H 11.089787 6.855887 4.776307 5.183149 7.044045 45 H 4.584500 6.847603 5.920709 7.007361 6.632526 46 H 4.601719 5.549497 4.321293 5.839605 3.811125 47 H 2.670963 8.961079 7.676631 9.038011 8.127306 48 H 2.672963 8.032904 6.545583 8.189650 6.060268 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967124 4.812267 0.000000 39 H 3.088297 4.639655 2.414608 0.000000 40 H 5.007026 6.211944 6.009322 4.953640 0.000000 41 H 4.482188 6.253614 4.750750 2.505188 4.301125 42 H 6.199945 7.012997 4.499764 5.237895 4.202585 43 H 6.851013 5.680482 6.555430 8.257256 9.353652 44 H 7.085196 8.241496 3.659495 4.497564 6.696778 45 H 7.966018 6.713520 7.401189 9.220216 11.194671 46 H 5.503678 4.984926 4.189132 5.838893 9.392131 47 H 9.694879 8.521756 8.734319 10.631879 13.275108 48 H 7.813005 7.251691 6.267117 7.895847 11.816504 41 42 43 44 45 41 H 0.000000 42 H 6.004482 0.000000 43 H 10.426353 7.552415 0.000000 44 H 5.442952 4.163520 9.270926 0.000000 45 H 11.588509 9.305976 2.292160 10.230896 0.000000 46 H 8.328691 7.862781 4.770700 7.345272 4.296478 47 H 13.103764 11.198910 4.726708 11.402253 2.462742 48 H 10.348069 10.056303 6.330308 8.923067 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864514 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991755075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448271310 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2810 2463. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000225 -0.000000615 -0.000000496 2 9 0.000000193 -0.000000210 0.000000305 3 9 -0.000000307 0.000000889 0.000000765 4 8 -0.000000182 0.000000369 0.000000173 5 7 0.000000248 -0.000000016 0.000000887 6 7 -0.000000146 -0.000000203 -0.000000467 7 7 0.000000110 0.000000126 0.000000953 8 7 0.000000258 0.000000021 0.000001436 9 7 -0.000000230 -0.000000246 -0.000000951 10 6 -0.000000053 0.000000146 0.000000206 11 6 -0.000000004 -0.000000113 -0.000000287 12 6 0.000000227 -0.000000200 0.000000396 13 6 -0.000000092 0.000000330 0.000000341 14 6 -0.000000342 0.000000310 -0.000000524 15 6 0.000000098 -0.000000340 -0.000000503 16 6 0.000000067 0.000000179 0.000000326 17 6 -0.000000249 0.000000715 0.000000449 18 6 0.000000080 -0.000000431 -0.000000611 19 6 -0.000000090 0.000000336 0.000000492 20 6 -0.000000329 0.000000910 0.000000584 21 6 0.000000465 -0.000000118 0.000001130 22 6 0.000000254 -0.000000957 -0.000000642 23 6 -0.000000146 0.000000716 0.000000693 24 6 0.000000086 -0.000000421 -0.000000709 25 6 0.000000362 0.000000393 0.000001407 26 6 0.000000139 -0.000000736 -0.000000889 27 6 -0.000000124 -0.000000072 -0.000000595 28 6 0.000000054 -0.000000686 -0.000000958 29 6 -0.000000186 -0.000000037 -0.000000646 30 6 -0.000000079 -0.000000330 -0.000000860 31 6 -0.000000009 -0.000000189 -0.000000921 32 1 0.000000010 -0.000000179 -0.000000283 33 1 0.000000241 -0.000000276 0.000000331 34 1 0.000000326 -0.000000406 0.000000362 35 1 -0.000000388 0.000000432 -0.000000533 36 1 -0.000000373 0.000000475 -0.000000429 37 1 -0.000000338 0.000000183 -0.000000867 38 1 -0.000000054 0.000000409 0.000000469 39 1 -0.000000350 0.000000853 0.000000420 40 1 0.000000074 0.000000189 0.000000575 41 1 -0.000000458 0.000001202 0.000000680 42 1 0.000000485 -0.000000302 0.000001062 43 1 0.000000420 -0.000001101 -0.000000752 44 1 0.000000143 0.000000536 0.000001560 45 1 0.000000256 -0.000001014 -0.000000997 46 1 -0.000000185 0.000000132 -0.000000435 47 1 0.000000185 -0.000000896 -0.000001094 48 1 -0.000000293 0.000000243 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001560 RMS 0.000000542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000025 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -3.14D-11 DEPred=-9.80D-12 R= 3.20D+00 Trust test= 3.20D+00 RLast= 9.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.61823986D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86159 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99060 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92455 -0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01169 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95824 0.00000 0.00000 0.00004 0.00004 -2.95820 D90 0.18621 0.00000 0.00000 0.00004 0.00004 0.18625 D91 0.20051 0.00000 0.00000 0.00004 0.00004 0.20055 D92 -2.93822 0.00000 0.00000 0.00004 0.00004 -2.93818 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.112771D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666342 2.622485 2 9 0 -3.555397 -0.966403 1.769298 3 9 0 -6.962339 -0.892110 -1.447328 4 8 0 -0.771059 0.250100 -1.225939 5 7 0 -2.107285 1.983596 0.748219 6 7 0 1.548475 -1.080828 0.259657 7 7 0 -1.831397 2.689219 -0.369675 8 7 0 -3.692633 3.487778 0.625268 9 7 0 8.589016 0.983235 -1.724629 10 6 0 -1.492579 -0.226755 -0.115884 11 6 0 -0.878227 -1.597558 0.293014 12 6 0 -1.353531 0.788753 1.046290 13 6 0 -2.971504 -0.419545 -0.464816 14 6 0 -0.803508 -2.546906 -0.904043 15 6 0 0.481440 -1.427270 0.908641 16 6 0 -3.932298 -0.775419 0.481628 17 6 0 -3.422678 -0.232984 -1.772409 18 6 0 2.645159 -0.978011 1.082927 19 6 0 -5.275447 -0.939929 0.183830 20 6 0 -4.760322 -0.388435 -2.123519 21 6 0 -3.225104 2.461884 1.316271 22 6 0 2.398285 -1.257585 2.404488 23 6 0 -5.667546 -0.739281 -1.133401 24 6 0 3.930253 -0.573914 0.500099 25 6 0 -2.810310 3.580031 -0.396372 26 6 0 5.129167 -0.655876 1.223944 27 6 0 3.962946 -0.088717 -0.816008 28 6 0 6.328591 -0.255237 0.657050 29 6 0 5.157631 0.313146 -1.393416 30 6 0 6.348404 0.233663 -0.657669 31 6 0 7.583533 0.646740 -1.246544 32 1 0 -1.543338 -2.020637 1.053524 33 1 0 -0.298602 1.051322 1.156139 34 1 0 -1.723737 0.385133 1.987495 35 1 0 -0.125570 -2.143526 -1.657493 36 1 0 -1.792203 -2.676844 -1.352156 37 1 0 -0.433344 -3.525592 -0.587621 38 1 0 -0.968633 1.203499 -1.299706 39 1 0 -2.689897 0.035163 -2.525502 40 1 0 -5.988764 -1.212161 0.953033 41 1 0 -5.102126 -0.241731 -3.142308 42 1 0 -3.647403 2.040627 2.217576 43 1 0 3.080206 -1.234544 3.243036 44 1 0 -2.879188 4.322341 -1.179264 45 1 0 5.130935 -1.048435 2.236098 46 1 0 3.033757 -0.031007 -1.373114 47 1 0 7.253816 -0.322664 1.220354 48 1 0 5.177839 0.690836 -2.410771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559713 4.266599 6.299651 0.000000 5 N 4.998819 3.441239 6.054887 2.947509 0.000000 6 N 2.562494 5.323685 8.682360 3.059183 4.795203 7 N 5.880288 4.572850 6.349316 2.794067 1.350446 8 N 7.090416 4.600801 5.845515 4.737628 2.188837 9 N 9.348664 12.786531 15.666475 9.401977 11.023908 10 C 3.819915 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595660 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149414 6.400368 2.815655 4.995524 15 C 1.750866 4.153214 7.826036 2.989774 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238440 9.935471 4.302285 5.609712 19 C 6.538955 2.339440 2.347034 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138550 4.572966 21 C 5.876636 3.473828 5.731813 4.168591 1.341998 22 C 1.713969 5.994546 10.128738 5.049539 5.792119 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602623 11.069882 5.075484 6.561577 25 C 7.021415 5.090711 6.192244 3.991887 2.086369 26 C 4.708572 8.707210 12.385315 6.452549 7.717472 27 C 4.964608 7.998727 10.972960 4.763784 6.602196 28 C 6.082429 9.971764 13.471556 7.362475 8.728384 29 C 6.284086 9.357183 12.179870 5.931390 7.756031 30 C 6.762600 10.267211 13.381585 7.142125 8.748570 31 C 8.187966 11.652180 14.628423 8.364027 9.983898 32 H 2.799622 2.381622 6.073995 3.308868 4.055259 33 H 3.260594 3.879935 7.413525 2.557238 2.075300 34 H 3.274413 2.286754 6.393146 3.354398 2.058640 35 H 4.394227 4.989212 6.953534 2.516414 5.171826 36 H 4.824112 3.972145 5.470342 3.102526 5.121578 37 H 3.893253 4.674584 7.092397 3.844132 5.910813 38 H 5.154296 4.562742 6.351211 0.976446 2.469631 39 H 6.420029 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390487 42 H 5.764208 3.041653 5.746413 4.830853 2.129372 43 H 2.451574 6.802575 11.089160 6.083432 6.594740 44 H 7.967114 6.092790 6.628309 4.585797 3.127419 45 H 4.443004 8.699253 12.642758 6.964583 7.987416 46 H 4.885010 7.359801 10.033391 3.818024 5.915150 47 H 6.789381 10.842271 14.475492 8.408985 9.652563 48 H 7.107213 9.822873 12.280792 6.081731 8.045090 6 7 8 9 10 6 N 0.000000 7 N 5.102241 0.000000 8 N 6.962402 2.256502 0.000000 9 N 7.600458 10.645717 12.752789 0.000000 10 C 3.180956 2.946543 4.380331 10.280598 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540588 2.417661 3.596303 10.323277 1.549594 13 C 4.625189 3.312599 4.120131 11.713263 1.531712 14 C 3.005895 5.362753 6.863180 10.067510 2.545410 15 C 1.296058 4.891706 6.454523 8.858748 2.527377 16 C 5.493762 4.140317 4.272344 12.835254 2.571047 17 C 5.436957 3.610971 4.434614 12.073204 2.543502 18 C 1.375158 5.966422 7.766616 6.859905 4.372917 19 C 6.825798 5.033743 4.722791 14.126716 3.861158 20 C 6.779370 4.596360 4.870402 13.425551 3.838605 21 C 6.037739 2.199207 1.322319 12.288486 3.504495 22 C 2.313810 6.415875 7.923596 7.771488 4.749074 23 C 7.357189 5.201339 4.986103 14.372409 4.327629 24 C 2.446966 6.678410 8.638368 5.392420 5.468735 25 C 6.415060 1.323830 1.353053 11.766573 4.038157 26 C 3.732531 7.885350 9.764857 4.832320 6.769550 27 C 2.823298 6.441316 8.571842 4.834790 5.501998 28 C 4.867137 8.735525 10.697480 3.509378 7.859321 29 C 4.207353 7.452536 9.616681 3.511854 6.793297 30 C 5.060503 8.545283 10.632855 2.592412 7.873153 31 C 6.455622 9.673755 11.778246 1.163095 9.187883 32 H 3.327578 4.928612 5.928364 10.927304 2.141985 33 H 2.959973 2.712983 4.211601 9.343084 2.162661 34 H 3.980181 3.297977 3.919007 10.976814 2.202735 35 H 2.758118 5.284293 7.046029 9.258787 2.814122 36 H 4.037987 5.455405 6.747177 11.013837 2.760630 37 H 3.259196 6.373848 7.828245 10.150137 3.496690 38 H 3.739732 1.953634 4.042725 9.569625 1.929140 39 H 5.192913 3.525427 4.780521 11.346987 2.703412 40 H 7.570204 5.852694 5.241095 14.983367 4.725388 41 H 7.517177 5.193807 5.485484 13.818745 4.710446 42 H 6.369779 3.226828 2.152147 12.899187 3.902477 43 H 3.357138 7.250617 8.661661 7.742302 5.762668 44 H 7.132246 2.102471 2.148144 11.956870 4.873165 45 H 4.091623 8.320708 10.051236 5.636787 7.076574 46 H 2.444203 5.663590 7.849821 5.658016 4.701772 47 H 5.835124 9.702615 11.605961 3.487271 8.848398 48 H 4.841721 7.568950 9.783950 3.491764 7.113575 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482001 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371763 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396941 5.990150 5.387963 22 C 3.912727 4.484230 6.145718 4.781234 2.437344 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483936 6.970592 5.317218 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132840 26 C 6.151600 6.644087 8.278203 6.580346 4.721846 27 C 5.190711 5.701143 6.951214 5.363723 4.109382 28 C 7.339793 7.762500 9.368957 7.652162 5.968763 29 C 6.551825 6.969476 8.214742 6.629823 5.495023 30 C 7.515408 7.907680 9.344762 7.677377 6.295498 31 C 8.888672 9.227587 10.637522 8.981043 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051481 35 H 2.160799 4.173319 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610795 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701961 6.235199 5.548601 43 H 4.950111 5.345787 7.143919 5.831277 3.498589 44 H 6.420019 4.446006 4.796294 7.181278 6.979340 45 H 6.339332 6.843916 8.563875 6.879208 4.850099 46 H 4.531410 5.076792 6.085978 4.612415 3.697333 47 H 8.283443 8.680551 10.363704 8.624429 6.868944 48 H 7.015920 7.390511 8.451715 6.966327 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417145 4.103814 6.807886 4.130213 4.723702 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865155 7.703644 1.467805 9.218401 9.079861 25 C 4.582541 4.099701 7.261282 5.181078 4.747031 26 C 9.092606 9.071441 2.508776 10.460331 10.444091 27 C 8.030585 7.448689 2.476563 9.331246 8.825804 28 C 10.275564 10.049379 3.777756 11.633849 11.432991 29 C 9.344923 8.606022 3.756578 10.625772 9.969507 30 C 10.392742 9.845530 4.267535 11.713213 11.222278 31 C 11.731304 11.053829 5.696823 13.035216 12.418189 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576211 5.447885 5.721538 34 H 2.914149 4.171972 4.665153 4.198053 5.169110 35 H 4.575887 3.812388 4.067587 5.600032 4.977796 36 H 3.399733 2.967746 5.339086 4.184390 3.826428 37 H 4.577054 4.602295 4.331060 5.543172 5.560888 38 H 3.984041 2.882581 4.847207 5.034264 4.194023 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320361 4.597803 7.070781 3.958581 5.097454 43 H 7.550588 8.273169 2.218366 8.902948 9.538852 44 H 5.463951 4.625818 7.983085 5.940671 5.159622 45 H 9.235524 9.481423 2.741139 10.607373 10.829535 46 H 7.247078 6.471923 2.660819 8.502534 7.838274 47 H 11.219620 11.088382 4.657047 12.587210 12.470980 48 H 9.670081 8.673514 4.626602 10.893234 10.000719 21 22 23 24 25 21 C 0.000000 22 C 6.829434 0.000000 23 C 4.713160 8.822863 0.000000 24 C 7.815455 2.537918 9.737218 0.000000 25 C 2.086972 7.640471 5.231010 7.968319 0.000000 26 C 8.917555 3.035368 11.051382 1.402877 9.143502 27 C 7.919611 3.766432 9.657657 1.403077 7.714454 28 C 9.954416 4.416508 12.138670 2.424502 9.966869 29 C 9.068060 4.950279 10.879323 2.424609 8.669182 30 C 10.025640 5.215752 12.064659 2.800011 9.754409 31 C 11.255638 6.621426 13.323849 4.229327 10.833234 32 H 4.794826 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763326 6.105228 4.577663 3.887587 34 H 2.649063 4.456845 5.153439 5.924502 4.131686 35 H 6.297633 4.863581 5.741086 4.854749 6.446500 36 H 5.964916 5.804037 4.338235 6.371787 6.410815 37 H 6.875216 4.702626 5.954685 5.379268 7.495093 38 H 3.676755 5.578003 5.087420 5.513400 3.139377 39 H 4.575439 7.201777 3.376996 7.304220 4.136881 40 H 4.611764 8.511837 2.163332 9.949845 5.906654 41 H 5.541811 9.383766 2.145451 9.744811 5.234353 42 H 1.080808 6.889375 4.799783 8.197953 3.146937 43 H 7.558633 1.081069 9.793959 2.946645 8.433481 44 H 3.131877 8.475292 5.779020 8.553482 1.081059 45 H 9.109983 2.745810 11.316195 2.163445 9.561169 46 H 7.254008 4.022262 8.733372 2.146481 6.938785 47 H 10.843001 5.084529 13.140598 3.409980 10.914736 48 H 9.361458 5.891433 11.013595 3.410165 8.730164 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812778 6.127530 8.077195 7.505800 8.383892 33 H 5.690326 4.832168 6.773173 6.067588 6.938383 34 H 6.973450 6.357871 8.186582 7.667396 8.495840 35 H 6.174791 4.652558 7.111887 5.832425 6.968717 36 H 7.656760 6.333056 8.709097 7.565840 8.673111 37 H 6.516024 5.584948 7.613684 6.829657 7.754290 38 H 6.856329 5.120962 7.694561 6.191334 7.408902 39 H 8.699060 6.870083 9.567972 7.933637 9.231419 40 H 11.135135 10.169964 12.358015 11.492367 12.525593 41 H 11.131713 9.360054 12.045604 10.422530 11.726639 42 H 9.235076 8.464878 10.355032 9.672233 10.556909 43 H 2.934252 4.309060 4.265955 5.311095 5.296438 44 H 9.730971 8.148876 10.445547 8.983873 10.106325 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250129 3.316146 0.000000 34 H 9.856608 2.587001 1.779317 0.000000 35 H 8.208820 3.061827 4.260695 4.715315 0.000000 36 H 9.947954 2.505960 4.735146 4.531408 1.776324 37 H 9.061614 2.488038 4.899694 4.856965 1.774671 38 H 8.570434 4.032745 2.550151 3.470676 3.470064 39 H 10.370782 4.283730 4.506146 4.628508 3.475040 40 H 13.874469 4.519463 6.127197 4.670323 6.485317 41 H 12.857264 5.782256 6.574380 6.174249 5.530607 42 H 11.835412 4.719743 3.649636 2.548351 6.702732 43 H 6.631404 5.175814 4.582212 5.222796 5.926080 44 H 11.089774 6.855888 4.776306 5.183149 7.044044 45 H 4.584501 6.847596 5.920740 7.007385 6.632504 46 H 4.601719 5.549504 4.321247 5.839573 3.811162 47 H 2.670963 8.961075 7.676652 9.038027 8.127292 48 H 2.672963 8.032910 6.545548 8.189624 6.060295 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088297 4.639654 2.414609 0.000000 40 H 5.007027 6.211945 6.009323 4.953640 0.000000 41 H 4.482188 6.253614 4.750752 2.505188 4.301126 42 H 6.199943 7.012996 4.499763 5.237891 4.202579 43 H 6.851013 5.680481 6.555429 8.257256 9.353653 44 H 7.085197 8.241496 3.659495 4.497565 6.696781 45 H 7.965997 6.713486 7.401205 9.220218 11.194675 46 H 5.503706 4.984969 4.189095 5.838886 9.392123 47 H 9.694866 8.521734 8.734331 10.631882 13.275112 48 H 7.813029 7.251725 6.267089 7.895843 11.816497 41 42 43 44 45 41 H 0.000000 42 H 6.004476 0.000000 43 H 10.426353 7.552420 0.000000 44 H 5.442955 4.163520 9.270927 0.000000 45 H 11.588509 9.306012 2.292172 10.230933 0.000000 46 H 8.328688 7.862737 4.770692 7.345212 4.296478 47 H 13.103766 11.198937 4.726711 11.402281 2.462743 48 H 10.348068 10.056263 6.330299 8.923010 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4994432815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450948770 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2770 2518. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2523 2059. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000343 -0.000000992 -0.000000503 2 9 0.000000203 -0.000000220 0.000000307 3 9 -0.000000201 0.000000903 0.000000804 4 8 -0.000000101 0.000000312 0.000000196 5 7 0.000000232 -0.000000200 0.000001009 6 7 0.000000111 -0.000000239 -0.000000543 7 7 0.000000379 0.000000423 0.000000847 8 7 0.000000660 0.000000058 0.000001555 9 7 -0.000000167 -0.000000200 -0.000000944 10 6 0.000000004 0.000000119 0.000000117 11 6 -0.000000139 0.000000020 -0.000000338 12 6 0.000000230 -0.000000252 0.000000384 13 6 -0.000000022 0.000000365 0.000000357 14 6 -0.000000288 0.000000284 -0.000000541 15 6 0.000000019 -0.000000126 -0.000000378 16 6 -0.000000066 0.000000137 0.000000411 17 6 -0.000000330 0.000000714 0.000000367 18 6 0.000000042 -0.000000606 -0.000000646 19 6 -0.000000023 0.000000341 0.000000523 20 6 -0.000000329 0.000000900 0.000000634 21 6 0.000000125 0.000000086 0.000001025 22 6 0.000000238 -0.000000638 -0.000000657 23 6 -0.000000254 0.000000714 0.000000587 24 6 0.000000052 -0.000000480 -0.000000638 25 6 -0.000000137 0.000000238 0.000001364 26 6 0.000000110 -0.000000705 -0.000000897 27 6 -0.000000171 -0.000000144 -0.000000554 28 6 0.000000063 -0.000000687 -0.000000865 29 6 -0.000000196 -0.000000028 -0.000000703 30 6 -0.000000086 -0.000000331 -0.000000780 31 6 0.000000014 -0.000000236 -0.000001006 32 1 -0.000000009 -0.000000185 -0.000000279 33 1 0.000000317 -0.000000282 0.000000336 34 1 0.000000310 -0.000000416 0.000000395 35 1 -0.000000386 0.000000441 -0.000000529 36 1 -0.000000401 0.000000486 -0.000000428 37 1 -0.000000340 0.000000170 -0.000000836 38 1 -0.000000126 0.000000441 0.000000490 39 1 -0.000000332 0.000000862 0.000000407 40 1 0.000000057 0.000000190 0.000000551 41 1 -0.000000453 0.000001201 0.000000697 42 1 0.000000526 -0.000000339 0.000001055 43 1 0.000000344 -0.000001087 -0.000000769 44 1 0.000000215 0.000000474 0.000001584 45 1 0.000000257 -0.000000950 -0.000001018 46 1 -0.000000198 0.000000100 -0.000000443 47 1 0.000000173 -0.000000858 -0.000001121 48 1 -0.000000272 0.000000223 -0.000000587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001584 RMS 0.000000544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000048 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 3.87D-11 DEPred=-7.11D-12 R=-5.43D+00 Trust test=-5.43D+00 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-4.79651171D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 -0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17762 A39 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 -0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D1 0.00526 0.00000 0.00000 0.00001 0.00001 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00001 -0.00001 -0.00481 D4 3.12487 -0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93618 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00001 -0.00001 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92455 -0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01169 -0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 -0.00001 -0.00001 -3.12476 D87 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95820 -0.00000 0.00000 -0.00006 -0.00006 -2.95826 D90 0.18625 -0.00000 0.00000 -0.00006 -0.00006 0.18619 D91 0.20055 -0.00000 0.00000 -0.00006 -0.00006 0.20049 D92 -2.93818 -0.00000 0.00000 -0.00006 -0.00006 -2.93825 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13129 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00001 0.00001 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.988535D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666353 2.622477 2 9 0 -3.555398 -0.966416 1.769291 3 9 0 -6.962338 -0.892102 -1.447336 4 8 0 -0.771059 0.250113 -1.225935 5 7 0 -2.107290 1.983593 0.748236 6 7 0 1.548478 -1.080828 0.259652 7 7 0 -1.831406 2.689224 -0.369654 8 7 0 -3.692639 3.487774 0.625300 9 7 0 8.589022 0.983214 -1.724637 10 6 0 -1.492579 -0.226751 -0.115884 11 6 0 -0.878225 -1.597556 0.293004 12 6 0 -1.353533 0.788749 1.046298 13 6 0 -2.971504 -0.419540 -0.464818 14 6 0 -0.803504 -2.546896 -0.904060 15 6 0 0.481441 -1.427271 0.908633 16 6 0 -3.932299 -0.775423 0.481622 17 6 0 -3.422678 -0.232970 -1.772411 18 6 0 2.645160 -0.978011 1.082924 19 6 0 -5.275447 -0.939932 0.183823 20 6 0 -4.760321 -0.388421 -2.123522 21 6 0 -3.225107 2.461876 1.316294 22 6 0 2.398282 -1.257587 2.404484 23 6 0 -5.667545 -0.739275 -1.133407 24 6 0 3.930255 -0.573915 0.500098 25 6 0 -2.810321 3.580033 -0.396343 26 6 0 5.129159 -0.655810 1.223967 27 6 0 3.962959 -0.088787 -0.816035 28 6 0 6.328583 -0.255176 0.657072 29 6 0 5.157646 0.313070 -1.393444 30 6 0 6.348409 0.233652 -0.657674 31 6 0 7.583539 0.646723 -1.246551 32 1 0 -1.543336 -2.020641 1.053511 33 1 0 -0.298605 1.051319 1.156148 34 1 0 -1.723738 0.385121 1.987500 35 1 0 -0.125566 -2.143510 -1.657506 36 1 0 -1.792199 -2.676831 -1.352174 37 1 0 -0.433341 -3.525584 -0.587643 38 1 0 -0.968637 1.203512 -1.299696 39 1 0 -2.689896 0.035182 -2.525502 40 1 0 -5.988764 -1.212170 0.953023 41 1 0 -5.102124 -0.241710 -3.142310 42 1 0 -3.647403 2.040613 2.217599 43 1 0 3.080201 -1.234552 3.243034 44 1 0 -2.879202 4.322348 -1.179230 45 1 0 5.130919 -1.048308 2.236144 46 1 0 3.033779 -0.031126 -1.373158 47 1 0 7.253800 -0.322550 1.220395 48 1 0 5.177862 0.690705 -2.410820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752930 4.686091 0.000000 4 O 4.559712 4.266599 6.299652 0.000000 5 N 4.998817 3.441238 6.054886 2.947510 0.000000 6 N 2.562493 5.323687 8.682362 3.059187 4.795209 7 N 5.880288 4.572848 6.349312 2.794068 1.350446 8 N 7.090413 4.600800 5.845517 4.737631 2.188837 9 N 9.348666 12.786537 15.666477 9.401982 11.023927 10 C 3.819914 2.890711 5.668661 1.407197 2.451570 11 C 2.841853 3.121701 6.367328 2.394272 3.813458 12 C 3.595657 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827262 14 C 3.952127 4.149414 6.400369 2.815655 4.995524 15 C 1.750865 4.153214 7.826036 2.989775 4.285003 16 C 5.223333 1.355221 3.593832 3.736430 3.318720 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238441 9.935472 4.302286 5.609714 19 C 6.538954 2.339440 2.347033 4.867560 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572966 21 C 5.876633 3.473828 5.731816 4.168594 1.341998 22 C 1.713969 5.994544 10.128736 5.049537 5.792114 23 C 7.491777 3.597001 1.341043 4.996301 4.861070 24 C 3.977937 7.602625 11.069884 5.075486 6.561583 25 C 7.021413 5.090708 6.192239 3.991889 2.086369 26 C 4.708572 8.707203 12.385313 6.452541 7.717445 27 C 4.964610 7.998740 10.972966 4.763801 6.602244 28 C 6.082430 9.971759 13.471555 7.362469 8.728365 29 C 6.284089 9.357196 12.179875 5.931405 7.756078 30 C 6.762602 10.267215 13.381587 7.142129 8.748584 31 C 8.187969 11.652186 14.628425 8.364031 9.983915 32 H 2.799622 2.381622 6.073994 3.308868 4.055259 33 H 3.260592 3.879935 7.413525 2.557237 2.075300 34 H 3.274409 2.286754 6.393147 3.354398 2.058640 35 H 4.394227 4.989212 6.953535 2.516416 5.171828 36 H 4.824113 3.972145 5.470342 3.102526 5.121577 37 H 3.893254 4.674582 7.092397 3.844133 5.910813 38 H 5.154297 4.562741 6.351208 0.976446 2.469632 39 H 6.420028 4.494167 4.502894 2.327446 3.853971 40 H 6.955486 2.578364 2.609983 5.840426 5.031966 41 H 8.335921 5.200134 2.599296 4.761566 5.390488 42 H 5.764202 3.041655 5.746421 4.830856 2.129372 43 H 2.451572 6.802572 11.089158 6.083430 6.594735 44 H 7.967113 6.092786 6.628301 4.585798 3.127419 45 H 4.443003 8.699239 12.642756 6.964569 7.987362 46 H 4.885014 7.359824 10.033400 3.818057 5.915234 47 H 6.789381 10.842261 14.475488 8.408974 9.652525 48 H 7.107217 9.822892 12.280799 6.081754 8.045162 6 7 8 9 10 6 N 0.000000 7 N 5.102248 0.000000 8 N 6.962408 2.256502 0.000000 9 N 7.600457 10.645740 12.752813 0.000000 10 C 3.180959 2.946543 4.380333 10.280603 0.000000 11 C 2.481332 4.441188 5.821677 10.017985 1.556831 12 C 3.540592 2.417662 3.596303 10.323289 1.549594 13 C 4.625191 3.312596 4.120133 11.713268 1.531712 14 C 3.005894 5.362753 6.863183 10.067501 2.545411 15 C 1.296058 4.891708 6.454525 8.858749 2.527378 16 C 5.493765 4.140313 4.272344 12.835259 2.571047 17 C 5.436960 3.610968 4.434618 12.073207 2.543502 18 C 1.375158 5.966426 7.766617 6.859906 4.372918 19 C 6.825800 5.033739 4.722792 14.126720 3.861158 20 C 6.779372 4.596357 4.870406 13.425553 3.838605 21 C 6.037744 2.199207 1.322318 12.288505 3.504497 22 C 2.313810 6.415873 7.923589 7.771492 4.749071 23 C 7.357191 5.201335 4.986106 14.372412 4.327629 24 C 2.446966 6.678419 8.638374 5.392421 5.468737 25 C 6.415067 1.323831 1.353053 11.766600 4.038156 26 C 3.732536 7.885325 9.764825 4.832320 6.769543 27 C 2.823291 6.441372 8.571897 4.834791 5.502013 28 C 4.867140 8.735507 10.697457 3.509378 7.859316 29 C 4.207348 7.452591 9.616737 3.511855 6.793310 30 C 5.060503 8.545301 10.632872 2.592413 7.873157 31 C 6.455621 9.673776 11.778267 1.163095 9.187888 32 H 3.327578 4.928611 5.928364 10.927303 2.141985 33 H 2.959978 2.712985 4.211601 9.343098 2.162661 34 H 3.980183 3.297977 3.919007 10.976825 2.202735 35 H 2.758117 5.284295 7.046033 9.258777 2.814123 36 H 4.037986 5.455404 6.747179 11.013828 2.760630 37 H 3.259194 6.373848 7.828246 10.150126 3.496690 38 H 3.739739 1.953635 4.042728 9.569637 1.929140 39 H 5.192916 3.525425 4.780527 11.346989 2.703412 40 H 7.570206 5.852690 5.241094 14.983372 4.725388 41 H 7.517178 5.193804 5.485489 13.818746 4.710446 42 H 6.369782 3.226828 2.152147 12.899203 3.902480 43 H 3.357138 7.250615 8.661654 7.742310 5.762665 44 H 7.132254 2.102471 2.148145 11.956900 4.873165 45 H 4.091633 8.320655 10.051170 5.636786 7.076561 46 H 2.444190 5.663687 7.849916 5.658017 4.701800 47 H 5.835128 9.702578 11.605914 3.487270 8.848388 48 H 4.841713 7.569034 9.784039 3.491765 7.113596 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853256 4.482002 17 C 3.549968 3.642855 1.395767 3.601160 4.884311 18 C 3.663612 4.371764 5.852718 4.278176 2.216729 19 C 4.447465 4.371912 2.449428 4.874843 5.822767 20 C 4.729934 4.799968 2.439699 4.669315 6.144042 21 C 4.799371 2.524885 3.396944 5.990152 5.387963 22 C 3.912727 4.484225 6.145716 4.781236 2.437343 23 C 5.070392 5.069189 2.796047 5.194129 6.515619 24 C 4.920591 5.483940 6.970594 5.317217 3.576232 25 C 5.569167 3.463338 4.003405 6.467174 6.132842 26 C 6.151605 6.644066 8.278198 6.580365 4.721850 27 C 5.190705 5.701179 6.951226 5.363695 4.109378 28 C 7.339797 7.762486 9.368953 7.652175 5.968765 29 C 6.551820 6.969509 8.214752 6.629797 5.495019 30 C 7.515408 7.907690 9.344765 7.677370 6.295498 31 C 8.888671 9.227598 10.637526 8.981035 7.706235 32 H 1.095328 2.815803 2.628404 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610200 34 H 2.741754 1.088957 2.866751 4.219557 3.051480 35 H 2.160799 4.173320 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413268 2.709759 3.774832 3.728333 39 H 3.727192 3.887349 2.128965 3.585342 4.897901 40 H 5.167374 5.049529 3.426718 5.667201 6.473932 41 H 5.610795 5.714737 3.426387 5.366729 6.999421 42 H 4.960714 2.863730 3.701966 6.235202 5.548600 43 H 4.950110 5.345783 7.143917 5.831278 3.498588 44 H 6.420019 4.446006 4.796291 7.181278 6.979342 45 H 6.339344 6.843875 8.563866 6.879246 4.850107 46 H 4.531398 5.076856 6.085998 4.612363 3.697326 47 H 8.283449 8.680523 10.363696 8.624452 6.868948 48 H 7.015910 7.390561 8.451730 6.966286 6.128700 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747346 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417147 4.103818 6.807886 4.130215 4.723707 22 C 6.633712 7.237394 1.373183 7.994896 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703646 1.467805 9.218403 9.079863 25 C 4.582537 4.099699 7.261286 5.181073 4.747027 26 C 9.092601 9.071438 2.508777 10.460328 10.444089 27 C 8.030597 7.448697 2.476563 9.331255 8.825810 28 C 10.275560 10.049377 3.777757 11.633846 11.432990 29 C 9.344934 8.606029 3.756578 10.625781 9.969512 30 C 10.392746 9.845532 4.267536 11.713216 11.222280 31 C 11.731308 11.053831 5.696824 13.035220 12.418191 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576212 5.447886 5.721538 34 H 2.914150 4.171973 4.665153 4.198054 5.169111 35 H 4.575888 3.812390 4.067587 5.600033 4.977798 36 H 3.399734 2.967746 5.339087 4.184390 3.826427 37 H 4.577053 4.602294 4.331061 5.543171 5.560888 38 H 3.984039 2.882578 4.847210 5.034262 4.194020 39 H 3.353124 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320366 4.597810 7.070780 3.958588 5.097462 43 H 7.550586 8.273167 2.218367 8.902945 9.538850 44 H 5.463947 4.625814 7.983090 5.940665 5.159616 45 H 9.235514 9.481419 2.741141 10.607366 10.829532 46 H 7.247097 6.471937 2.660819 8.502549 7.838284 47 H 11.219612 11.088377 4.657048 12.587203 12.470976 48 H 9.670097 8.673525 4.626602 10.893247 10.000727 21 22 23 24 25 21 C 0.000000 22 C 6.829427 0.000000 23 C 4.713163 8.822862 0.000000 24 C 7.815460 2.537920 9.737220 0.000000 25 C 2.086972 7.640468 5.231005 7.968328 0.000000 26 C 8.917525 3.035366 11.051380 1.402877 9.143474 27 C 7.919660 3.766438 9.657664 1.403077 7.714513 28 C 9.954393 4.416508 12.138668 2.424502 9.966849 29 C 9.068109 4.950284 10.879329 2.424610 8.669242 30 C 10.025654 5.215756 12.064661 2.800012 9.754430 31 C 11.255656 6.621430 13.323851 4.229329 10.833258 32 H 4.794826 4.236005 4.840827 5.688540 5.922404 33 H 3.252650 3.763321 6.105228 4.577668 3.887589 34 H 2.649063 4.456839 5.153440 5.924504 4.131686 35 H 6.297636 4.863582 5.741088 4.854747 6.446502 36 H 5.964918 5.804039 4.338235 6.371786 6.410813 37 H 6.875217 4.702630 5.954684 5.379266 7.495093 38 H 3.676757 5.578002 5.087417 5.513406 3.139378 39 H 4.575444 7.201776 3.376996 7.304222 4.136881 40 H 4.611765 8.511836 2.163332 9.949847 5.906649 41 H 5.541816 9.383764 2.145451 9.744813 5.234350 42 H 1.080808 6.889366 4.799791 8.197955 3.146937 43 H 7.558625 1.081069 9.793957 2.946648 8.433478 44 H 3.131877 8.475289 5.779013 8.553493 1.081059 45 H 9.109922 2.745804 11.316192 2.163446 9.561110 46 H 7.254093 4.022268 8.733383 2.146480 6.938886 47 H 10.842958 5.084527 13.140594 3.409980 10.914694 48 H 9.361534 5.891440 11.013604 3.410166 8.730258 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812783 6.127524 8.077199 7.505795 8.383891 33 H 5.690299 4.832212 6.773155 6.067628 6.938395 34 H 6.973429 6.357902 8.186568 7.667426 8.495848 35 H 6.174809 4.652526 7.111899 5.832396 6.968709 36 H 7.656777 6.333030 8.709109 7.565815 8.673104 37 H 6.516053 5.584908 7.613705 6.829620 7.754282 38 H 6.856316 5.120997 7.694552 6.191367 7.408912 39 H 8.699058 6.870090 9.567970 7.933643 9.231421 40 H 11.135132 10.169973 12.358012 11.492377 12.525597 41 H 11.131712 9.360058 12.045603 10.422533 11.726640 42 H 9.235044 8.464922 10.355008 9.672276 10.556920 43 H 2.934247 4.309070 4.265955 5.311106 5.296446 44 H 9.730943 8.148938 10.445527 8.983937 10.106347 45 H 1.085615 3.405967 2.134696 3.876593 3.391148 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250142 3.316146 0.000000 34 H 9.856618 2.587000 1.779317 0.000000 35 H 8.208811 3.061826 4.260695 4.715315 0.000000 36 H 9.947946 2.505961 4.735146 4.531408 1.776324 37 H 9.061604 2.488037 4.899694 4.856964 1.774671 38 H 8.570446 4.032744 2.550153 3.470677 3.470066 39 H 10.370784 4.283729 4.506146 4.628509 3.475041 40 H 13.874473 4.519463 6.127198 4.670324 6.485318 41 H 12.857265 5.782256 6.574380 6.174250 5.530608 42 H 11.835426 4.719743 3.649634 2.548350 6.702735 43 H 6.631412 5.175813 4.582207 5.222790 5.926081 44 H 11.089801 6.855886 4.776307 5.183149 7.044046 45 H 4.584500 6.847608 5.920688 7.007343 6.632541 46 H 4.601720 5.549493 4.321326 5.839627 3.811099 47 H 2.670963 8.961081 7.676618 9.038000 8.127315 48 H 2.672964 8.032901 6.545609 8.189669 6.060248 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967124 4.812267 0.000000 39 H 3.088296 4.639654 2.414607 0.000000 40 H 5.007027 6.211945 6.009321 4.953640 0.000000 41 H 4.482187 6.253614 4.750749 2.505188 4.301125 42 H 6.199946 7.012997 4.499765 5.237897 4.202585 43 H 6.851014 5.680484 6.555429 8.257255 9.353650 44 H 7.085195 8.241495 3.659495 4.497563 6.696774 45 H 7.966033 6.713543 7.401178 9.220215 11.194668 46 H 5.503658 4.984896 4.189160 5.838899 9.392138 47 H 9.694888 8.521771 8.734312 10.631878 13.275105 48 H 7.812988 7.251667 6.267138 7.895852 11.816510 41 42 43 44 45 41 H 0.000000 42 H 6.004484 0.000000 43 H 10.426351 7.552409 0.000000 44 H 5.442949 4.163520 9.270925 0.000000 45 H 11.588509 9.305950 2.292152 10.230873 0.000000 46 H 8.328695 7.862813 4.770705 7.345317 4.296478 47 H 13.103763 11.198893 4.726706 11.402237 2.462742 48 H 10.348072 10.056332 6.330314 8.923112 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631487 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4990071333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4446587665 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3188 639. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3212 511. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000139 -0.000000408 -0.000000521 2 9 0.000000180 -0.000000199 0.000000244 3 9 -0.000000366 0.000000882 0.000000743 4 8 -0.000000200 0.000000420 0.000000150 5 7 0.000000340 0.000000061 0.000000744 6 7 -0.000000195 -0.000000143 -0.000000384 7 7 -0.000000111 -0.000000044 0.000001065 8 7 -0.000000006 0.000000103 0.000001259 9 7 -0.000000196 -0.000000239 -0.000000977 10 6 -0.000000079 0.000000176 0.000000292 11 6 0.000000064 -0.000000145 -0.000000221 12 6 0.000000222 -0.000000134 0.000000421 13 6 -0.000000143 0.000000293 0.000000336 14 6 -0.000000365 0.000000311 -0.000000518 15 6 0.000000046 -0.000000507 -0.000000544 16 6 0.000000133 0.000000185 0.000000344 17 6 -0.000000203 0.000000718 0.000000489 18 6 0.000000176 -0.000000337 -0.000000581 19 6 -0.000000099 0.000000336 0.000000480 20 6 -0.000000344 0.000000916 0.000000553 21 6 0.000000714 -0.000000290 0.000001215 22 6 0.000000296 -0.000001105 -0.000000722 23 6 -0.000000086 0.000000716 0.000000749 24 6 0.000000000 -0.000000380 -0.000000791 25 6 0.000000665 0.000000461 0.000001464 26 6 0.000000134 -0.000000742 -0.000000919 27 6 -0.000000054 -0.000000060 -0.000000555 28 6 0.000000096 -0.000000673 -0.000000988 29 6 -0.000000238 -0.000000056 -0.000000619 30 6 -0.000000135 -0.000000343 -0.000000860 31 6 -0.000000070 -0.000000200 -0.000000873 32 1 0.000000029 -0.000000167 -0.000000302 33 1 0.000000171 -0.000000292 0.000000328 34 1 0.000000341 -0.000000396 0.000000334 35 1 -0.000000382 0.000000428 -0.000000548 36 1 -0.000000368 0.000000469 -0.000000436 37 1 -0.000000336 0.000000181 -0.000000879 38 1 -0.000000022 0.000000381 0.000000449 39 1 -0.000000359 0.000000848 0.000000419 40 1 0.000000078 0.000000187 0.000000583 41 1 -0.000000461 0.000001202 0.000000670 42 1 0.000000431 -0.000000306 0.000001128 43 1 0.000000445 -0.000001113 -0.000000745 44 1 0.000000109 0.000000560 0.000001553 45 1 0.000000267 -0.000001044 -0.000000970 46 1 -0.000000152 0.000000147 -0.000000430 47 1 0.000000183 -0.000000907 -0.000001096 48 1 -0.000000285 0.000000248 -0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001553 RMS 0.000000549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000058 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -5.55D-11 DEPred=-1.99D-11 R= 2.79D+00 Trust test= 2.79D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-7.94619627D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960877D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86159 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17762 -0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00001 -0.00001 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00001 -0.00001 -3.12072 D3 -0.00481 0.00000 0.00000 0.00001 0.00001 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75877 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93618 -0.00000 0.00000 -0.00001 -0.00001 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 -0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00001 0.00001 -0.00411 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00001 -0.00001 -0.00322 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00001 0.00001 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 0.00000 0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00001 -0.00001 0.00368 D86 -3.12476 -0.00000 0.00000 0.00001 0.00001 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00001 -0.00001 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95826 0.00000 0.00000 0.00007 0.00007 -2.95819 D90 0.18619 0.00000 0.00000 0.00007 0.00007 0.18626 D91 0.20049 0.00000 0.00000 0.00007 0.00007 0.20056 D92 -2.93825 0.00000 0.00000 0.00007 0.00007 -2.93817 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13129 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00001 -0.00001 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.907467D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666335 2.622488 2 9 0 -3.555397 -0.966404 1.769298 3 9 0 -6.962339 -0.892111 -1.447328 4 8 0 -0.771058 0.250099 -1.225938 5 7 0 -2.107286 1.983596 0.748218 6 7 0 1.548475 -1.080828 0.259658 7 7 0 -1.831396 2.689219 -0.369676 8 7 0 -3.692634 3.487777 0.625263 9 7 0 8.589016 0.983235 -1.724630 10 6 0 -1.492579 -0.226756 -0.115883 11 6 0 -0.878226 -1.597558 0.293016 12 6 0 -1.353531 0.788754 1.046290 13 6 0 -2.971504 -0.419545 -0.464816 14 6 0 -0.803507 -2.546907 -0.904041 15 6 0 0.481440 -1.427268 0.908642 16 6 0 -3.932298 -0.775420 0.481628 17 6 0 -3.422678 -0.232985 -1.772409 18 6 0 2.645159 -0.978010 1.082927 19 6 0 -5.275447 -0.939930 0.183830 20 6 0 -4.760322 -0.388436 -2.123519 21 6 0 -3.225105 2.461884 1.316267 22 6 0 2.398285 -1.257582 2.404488 23 6 0 -5.667545 -0.739283 -1.133401 24 6 0 3.930253 -0.573913 0.500099 25 6 0 -2.810309 3.580031 -0.396375 26 6 0 5.129169 -0.655886 1.223940 27 6 0 3.962944 -0.088706 -0.816005 28 6 0 6.328592 -0.255247 0.657046 29 6 0 5.157630 0.313156 -1.393412 30 6 0 6.348405 0.233663 -0.657669 31 6 0 7.583533 0.646740 -1.246544 32 1 0 -1.543337 -2.020636 1.053526 33 1 0 -0.298603 1.051323 1.156139 34 1 0 -1.723738 0.385134 1.987495 35 1 0 -0.125570 -2.143527 -1.657491 36 1 0 -1.792203 -2.676846 -1.352153 37 1 0 -0.433343 -3.525593 -0.587618 38 1 0 -0.968632 1.203498 -1.299706 39 1 0 -2.689897 0.035162 -2.525502 40 1 0 -5.988764 -1.212162 0.953034 41 1 0 -5.102126 -0.241733 -3.142308 42 1 0 -3.647406 2.040628 2.217572 43 1 0 3.080206 -1.234539 3.243037 44 1 0 -2.879185 4.322341 -1.179268 45 1 0 5.130937 -1.048454 2.236090 46 1 0 3.033754 -0.030989 -1.373107 47 1 0 7.253819 -0.322683 1.220347 48 1 0 5.177836 0.690854 -2.410765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442745 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559711 4.266599 6.299652 0.000000 5 N 4.998815 3.441240 6.054887 2.947509 0.000000 6 N 2.562494 5.323685 8.682360 3.059183 4.795203 7 N 5.880284 4.572851 6.349317 2.794067 1.350446 8 N 7.090413 4.600802 5.845513 4.737627 2.188837 9 N 9.348663 12.786532 15.666475 9.401977 11.023909 10 C 3.819913 2.890711 5.668661 1.407198 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595656 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149413 6.400368 2.815655 4.995524 15 C 1.750866 4.153214 7.826036 2.989774 4.285001 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238440 9.935471 4.302285 5.609712 19 C 6.538954 2.339440 2.347034 4.867560 4.347734 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876633 3.473829 5.731811 4.168590 1.341998 22 C 1.713969 5.994547 10.128738 5.049539 5.792119 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602624 11.069882 5.075484 6.561577 25 C 7.021411 5.090713 6.192246 3.991887 2.086369 26 C 4.708572 8.707211 12.385315 6.452550 7.717477 27 C 4.964607 7.998725 10.972960 4.763782 6.602191 28 C 6.082429 9.971765 13.471557 7.362476 8.728389 29 C 6.284085 9.357182 12.179869 5.931388 7.756026 30 C 6.762600 10.267211 13.381585 7.142125 8.748570 31 C 8.187965 11.652181 14.628424 8.364027 9.983899 32 H 2.799622 2.381622 6.073995 3.308868 4.055259 33 H 3.260589 3.879935 7.413525 2.557238 2.075299 34 H 3.274410 2.286754 6.393145 3.354398 2.058640 35 H 4.394228 4.989211 6.953533 2.516414 5.171826 36 H 4.824113 3.972144 5.470342 3.102527 5.121578 37 H 3.893256 4.674583 7.092398 3.844132 5.910812 38 H 5.154293 4.562742 6.351212 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327446 3.853969 40 H 6.955485 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390486 42 H 5.764206 3.041653 5.746410 4.830852 2.129372 43 H 2.451574 6.802576 11.089161 6.083431 6.594740 44 H 7.967109 6.092793 6.628311 4.585797 3.127419 45 H 4.443004 8.699255 12.642758 6.964584 7.987425 46 H 4.885010 7.359799 10.033390 3.818019 5.915139 47 H 6.789381 10.842273 14.475493 8.408986 9.652570 48 H 7.107213 9.822871 12.280792 6.081729 8.045082 6 7 8 9 10 6 N 0.000000 7 N 5.102239 0.000000 8 N 6.962402 2.256502 0.000000 9 N 7.600458 10.645716 12.752789 0.000000 10 C 3.180956 2.946543 4.380330 10.280598 0.000000 11 C 2.481331 4.441188 5.821676 10.017987 1.556832 12 C 3.540588 2.417661 3.596303 10.323278 1.549593 13 C 4.625189 3.312599 4.120130 11.713264 1.531712 14 C 3.005895 5.362753 6.863179 10.067510 2.545410 15 C 1.296058 4.891705 6.454523 8.858749 2.527377 16 C 5.493762 4.140318 4.272344 12.835254 2.571047 17 C 5.436957 3.610971 4.434611 12.073205 2.543502 18 C 1.375158 5.966420 7.766616 6.859905 4.372917 19 C 6.825798 5.033744 4.722791 14.126717 3.861158 20 C 6.779370 4.596360 4.870399 13.425551 3.838605 21 C 6.037740 2.199207 1.322319 12.288487 3.504495 22 C 2.313810 6.415874 7.923596 7.771488 4.749073 23 C 7.357188 5.201340 4.986102 14.372410 4.327629 24 C 2.446966 6.678409 8.638368 5.392420 5.468735 25 C 6.415059 1.323830 1.353053 11.766572 4.038157 26 C 3.732530 7.885354 9.764864 4.832321 6.769551 27 C 2.823299 6.441309 8.571835 4.834790 5.501996 28 C 4.867137 8.735529 10.697486 3.509378 7.859323 29 C 4.207354 7.452530 9.616675 3.511854 6.793295 30 C 5.060503 8.545282 10.632856 2.592413 7.873153 31 C 6.455622 9.673754 11.778246 1.163095 9.187883 32 H 3.327577 4.928612 5.928364 10.927304 2.141985 33 H 2.959973 2.712982 4.211601 9.343085 2.162661 34 H 3.980182 3.297977 3.919007 10.976816 2.202735 35 H 2.758118 5.284292 7.046027 9.258788 2.814122 36 H 4.037987 5.455406 6.747176 11.013838 2.760630 37 H 3.259195 6.373848 7.828244 10.150137 3.496690 38 H 3.739731 1.953633 4.042724 9.569624 1.929141 39 H 5.192913 3.525426 4.780518 11.346987 2.703412 40 H 7.570204 5.852695 5.241095 14.983368 4.725387 41 H 7.517176 5.193807 5.485481 13.818745 4.710446 42 H 6.369780 3.226828 2.152147 12.899188 3.902476 43 H 3.357138 7.250615 8.661661 7.742300 5.762667 44 H 7.132245 2.102471 2.148144 11.956868 4.873166 45 H 4.091622 8.320716 10.051247 5.636787 7.076576 46 H 2.444205 5.663577 7.849809 5.658016 4.701769 47 H 5.835123 9.702622 11.605971 3.487271 8.848401 48 H 4.841722 7.568940 9.783940 3.491764 7.113574 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482001 17 C 3.549968 3.642854 1.395767 3.601161 4.884311 18 C 3.663611 4.371764 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799967 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396940 5.990149 5.387963 22 C 3.912727 4.484230 6.145718 4.781234 2.437344 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920590 5.483937 6.970592 5.317218 3.576232 25 C 5.569167 3.463338 4.003408 6.467174 6.132840 26 C 6.151599 6.644091 8.278204 6.580343 4.721846 27 C 5.190712 5.701139 6.951213 5.363727 4.109383 28 C 7.339792 7.762504 9.368958 7.652159 5.968762 29 C 6.551826 6.969473 8.214741 6.629827 5.495023 30 C 7.515409 7.907681 9.344762 7.677377 6.295498 31 C 8.888672 9.227588 10.637522 8.981044 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610198 34 H 2.741754 1.088957 2.866750 4.219558 3.051481 35 H 2.160799 4.173319 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013088 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774832 3.728330 39 H 3.727193 3.887348 2.128965 3.585343 4.897900 40 H 5.167373 5.049529 3.426717 5.667199 6.473931 41 H 5.610796 5.714737 3.426387 5.366730 6.999421 42 H 4.960712 2.863731 3.701959 6.235199 5.548601 43 H 4.950111 5.345787 7.143919 5.831277 3.498589 44 H 6.420020 4.446006 4.796295 7.181278 6.979339 45 H 6.339330 6.843923 8.563876 6.879202 4.850097 46 H 4.531412 5.076784 6.085976 4.612423 3.697335 47 H 8.283442 8.680557 10.363706 8.624425 6.868944 48 H 7.015921 7.390506 8.451713 6.966332 6.128706 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417145 4.103812 6.807886 4.130213 4.723700 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387978 24 C 7.865155 7.703644 1.467805 9.218401 9.079861 25 C 4.582543 4.099701 7.261280 5.181080 4.747031 26 C 9.092607 9.071441 2.508775 10.460332 10.444091 27 C 8.030584 7.448688 2.476563 9.331245 8.825803 28 C 10.275565 10.049380 3.777756 11.633850 11.432992 29 C 9.344922 8.606021 3.756578 10.625771 9.969506 30 C 10.392743 9.845530 4.267535 11.713214 11.222278 31 C 11.731304 11.053829 5.696823 13.035217 12.418190 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576211 5.447885 5.721538 34 H 2.914148 4.171972 4.665154 4.198052 5.169109 35 H 4.575886 3.812388 4.067587 5.600031 4.977796 36 H 3.399733 2.967747 5.339086 4.184389 3.826429 37 H 4.577054 4.602295 4.331059 5.543172 5.560889 38 H 3.984042 2.882582 4.847205 5.034265 4.194024 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084566 42 H 3.320360 4.597800 7.070783 3.958579 5.097451 43 H 7.550589 8.273169 2.218366 8.902948 9.538852 44 H 5.463953 4.625818 7.983083 5.940674 5.159623 45 H 9.235525 9.481424 2.741139 10.607374 10.829535 46 H 7.247076 6.471922 2.660820 8.502533 7.838272 47 H 11.219621 11.088383 4.657047 12.587211 12.470980 48 H 9.670080 8.673513 4.626602 10.893233 10.000718 21 22 23 24 25 21 C 0.000000 22 C 6.829434 0.000000 23 C 4.713158 8.822863 0.000000 24 C 7.815456 2.537918 9.737218 0.000000 25 C 2.086972 7.640470 5.231011 7.968318 0.000000 26 C 8.917562 3.035368 11.051382 1.402877 9.143507 27 C 7.919605 3.766431 9.657656 1.403077 7.714446 28 C 9.954422 4.416508 12.138670 2.424502 9.966873 29 C 9.068056 4.950278 10.879322 2.424609 8.669175 30 C 10.025641 5.215751 12.064659 2.800011 9.754408 31 C 11.255639 6.621426 13.323849 4.229328 10.833233 32 H 4.794826 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763326 6.105228 4.577664 3.887587 34 H 2.649064 4.456846 5.153438 5.924503 4.131686 35 H 6.297632 4.863581 5.741086 4.854749 6.446499 36 H 5.964916 5.804037 4.338235 6.371787 6.410816 37 H 6.875216 4.702626 5.954685 5.379267 7.495093 38 H 3.676754 5.578001 5.087421 5.513399 3.139377 39 H 4.575436 7.201777 3.376996 7.304220 4.136880 40 H 4.611764 8.511837 2.163332 9.949845 5.906657 41 H 5.541808 9.383766 2.145452 9.744811 5.234353 42 H 1.080808 6.889377 4.799779 8.197955 3.146937 43 H 7.558633 1.081069 9.793960 2.946644 8.433479 44 H 3.131877 8.475290 5.779022 8.553481 1.081059 45 H 9.109994 2.745811 11.316196 2.163445 9.561178 46 H 7.253997 4.022261 8.733370 2.146481 6.938771 47 H 10.843010 5.084529 13.140599 3.409980 10.914744 48 H 9.361449 5.891432 11.013594 3.410165 8.730152 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812776 6.127531 8.077194 7.505801 8.383892 33 H 5.690331 4.832163 6.773178 6.067584 6.938384 34 H 6.973455 6.357868 8.186587 7.667394 8.495841 35 H 6.174788 4.652563 7.111884 5.832429 6.968718 36 H 7.656756 6.333059 8.709095 7.565843 8.673111 37 H 6.516019 5.584952 7.613680 6.829661 7.754290 38 H 6.856331 5.120957 7.694563 6.191330 7.408901 39 H 8.699061 6.870082 9.567973 7.933636 9.231419 40 H 11.135136 10.169963 12.358016 11.492367 12.525593 41 H 11.131713 9.360053 12.045605 10.422530 11.726640 42 H 9.235083 8.464874 10.355039 9.672230 10.556911 43 H 2.934252 4.309058 4.265955 5.311093 5.296437 44 H 9.730976 8.148867 10.445551 8.983864 10.106323 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782893 0.000000 33 H 8.250130 3.316146 0.000000 34 H 9.856609 2.587001 1.779317 0.000000 35 H 8.208821 3.061827 4.260695 4.715315 0.000000 36 H 9.947955 2.505960 4.735146 4.531408 1.776324 37 H 9.061614 2.488039 4.899694 4.856965 1.774671 38 H 8.570433 4.032745 2.550151 3.470676 3.470064 39 H 10.370782 4.283731 4.506146 4.628508 3.475040 40 H 13.874470 4.519463 6.127197 4.670322 6.485316 41 H 12.857264 5.782257 6.574380 6.174248 5.530606 42 H 11.835414 4.719743 3.649637 2.548351 6.702731 43 H 6.631403 5.175815 4.582211 5.222797 5.926081 44 H 11.089772 6.855889 4.776305 5.183149 7.044043 45 H 4.584501 6.847593 5.920748 7.007392 6.632498 46 H 4.601720 5.549506 4.321238 5.839567 3.811171 47 H 2.670963 8.961073 7.676659 9.038034 8.127288 48 H 2.672963 8.032911 6.545543 8.189620 6.060302 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967127 4.812266 0.000000 39 H 3.088299 4.639655 2.414610 0.000000 40 H 5.007026 6.211945 6.009324 4.953640 0.000000 41 H 4.482189 6.253615 4.750753 2.505188 4.301126 42 H 6.199941 7.012995 4.499762 5.237888 4.202577 43 H 6.851013 5.680481 6.555427 8.257256 9.353653 44 H 7.085198 8.241496 3.659494 4.497564 6.696784 45 H 7.965991 6.713476 7.401208 9.220219 11.194676 46 H 5.503713 4.984979 4.189086 5.838885 9.392121 47 H 9.694862 8.521727 8.734334 10.631883 13.275113 48 H 7.813035 7.251732 6.267082 7.895842 11.816495 41 42 43 44 45 41 H 0.000000 42 H 6.004472 0.000000 43 H 10.426353 7.552421 0.000000 44 H 5.442955 4.163520 9.270924 0.000000 45 H 11.588509 9.306024 2.292175 10.230942 0.000000 46 H 8.328687 7.862728 4.770689 7.345196 4.296478 47 H 13.103766 11.198947 4.726711 11.402288 2.462744 48 H 10.348067 10.056256 6.330297 8.922997 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4995554914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4452070739 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000003 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2085. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2511 2070. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3297 552. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000435 -0.000001298 -0.000000578 2 9 0.000000195 -0.000000218 0.000000298 3 9 -0.000000216 0.000000901 0.000000808 4 8 -0.000000141 0.000000344 0.000000246 5 7 0.000000110 -0.000000054 0.000000863 6 7 0.000000039 -0.000000389 -0.000000609 7 7 0.000000468 0.000000541 0.000001092 8 7 0.000000693 0.000000242 0.000001851 9 7 -0.000000156 -0.000000187 -0.000000933 10 6 -0.000000021 0.000000093 0.000000062 11 6 -0.000000181 0.000000088 -0.000000331 12 6 0.000000191 -0.000000187 0.000000410 13 6 -0.000000063 0.000000370 0.000000270 14 6 -0.000000251 0.000000282 -0.000000558 15 6 0.000000051 0.000000118 -0.000000330 16 6 -0.000000009 0.000000151 0.000000355 17 6 -0.000000265 0.000000701 0.000000488 18 6 0.000000019 -0.000000722 -0.000000717 19 6 0.000000026 0.000000331 0.000000607 20 6 -0.000000269 0.000000908 0.000000622 21 6 0.000000155 -0.000000140 0.000001036 22 6 0.000000181 -0.000000418 -0.000000495 23 6 -0.000000310 0.000000717 0.000000528 24 6 0.000000130 -0.000000513 -0.000000611 25 6 -0.000000152 -0.000000038 0.000001022 26 6 0.000000154 -0.000000693 -0.000000860 27 6 -0.000000182 -0.000000145 -0.000000621 28 6 0.000000066 -0.000000662 -0.000000931 29 6 -0.000000066 -0.000000005 -0.000000676 30 6 0.000000001 -0.000000288 -0.000000824 31 6 -0.000000161 -0.000000318 -0.000000951 32 1 0.000000012 -0.000000192 -0.000000305 33 1 0.000000316 -0.000000295 0.000000344 34 1 0.000000325 -0.000000406 0.000000378 35 1 -0.000000409 0.000000425 -0.000000501 36 1 -0.000000387 0.000000493 -0.000000415 37 1 -0.000000346 0.000000176 -0.000000830 38 1 -0.000000128 0.000000385 0.000000490 39 1 -0.000000359 0.000000854 0.000000417 40 1 0.000000029 0.000000188 0.000000543 41 1 -0.000000467 0.000001198 0.000000695 42 1 0.000000531 -0.000000305 0.000001007 43 1 0.000000330 -0.000001065 -0.000000751 44 1 0.000000206 0.000000517 0.000001564 45 1 0.000000247 -0.000000935 -0.000001042 46 1 -0.000000232 0.000000098 -0.000000431 47 1 0.000000145 -0.000000863 -0.000001136 48 1 -0.000000284 0.000000217 -0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001851 RMS 0.000000552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000064 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 4.64D-11 DEPred=-2.91D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.23786653D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960879D-03 Quartic linear search produced a step of -0.83098. Iteration 1 RMS(Cart)= 0.00004126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 -0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 0.00000 -0.00000 3.23893 R3 2.56100 0.00000 -0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 0.00000 0.00000 -0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 -0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 -0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 -0.00000 0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 0.00000 -0.00000 2.49882 R14 2.55690 0.00000 -0.00000 0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 0.00000 2.19793 R16 2.94199 0.00000 -0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 -0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 -0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 -0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 0.00000 0.00000 -0.00000 0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 -0.00000 0.00000 2.06575 R29 2.61834 0.00000 -0.00000 0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 -0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 -0.00000 0.00000 2.62468 R35 2.04807 0.00000 -0.00000 0.00000 0.00000 2.04807 R36 2.62290 -0.00000 -0.00000 0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 -0.00000 0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 -0.00000 0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 -0.00000 0.00000 2.65143 R42 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 -0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 -0.00000 0.00000 -0.00000 2.05094 R49 2.64938 0.00000 -0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 0.00000 0.00000 -0.00000 0.00000 2.05109 R51 2.70102 -0.00000 -0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 -0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 -0.00000 0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 -0.00000 0.00000 2.09053 A4 1.91170 0.00000 -0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 -0.00000 0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 -0.00000 0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 -0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 -0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 0.00000 0.00000 1.92265 A13 1.90713 0.00000 -0.00000 0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 -0.00000 0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 -0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 -0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 -0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 -0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 0.00000 0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 -0.00000 0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 -0.00000 0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 -0.00000 0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 0.00000 1.91917 A31 1.92875 -0.00000 -0.00000 0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 -0.00000 0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 -0.00000 0.00000 1.89491 A36 1.98368 0.00000 -0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 -0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17762 A39 2.08186 0.00000 -0.00000 0.00000 -0.00000 2.08186 A40 2.04550 -0.00000 0.00000 -0.00000 0.00000 2.04551 A41 2.15579 -0.00000 -0.00000 0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 0.00000 2.05467 A44 2.09660 -0.00000 -0.00000 0.00000 -0.00000 2.09660 A45 2.00156 0.00000 -0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 -0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 -0.00000 0.00000 2.11215 A50 2.12185 -0.00000 -0.00000 0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 -0.00000 0.00000 2.06749 A52 2.12328 0.00000 -0.00000 0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 -0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 -0.00000 0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 -0.00000 0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 -0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 -0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 -0.00000 0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 0.00000 2.08622 A62 2.12766 -0.00000 -0.00000 0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 -0.00000 0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 -0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 0.00000 2.00544 A67 2.12206 -0.00000 -0.00000 0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 -0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 -0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 -0.00000 0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 -0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 -0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 -0.00000 0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 -0.00000 0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 D1 0.00526 0.00000 0.00001 -0.00001 0.00000 0.00526 D2 -3.12072 0.00000 0.00001 -0.00001 0.00000 -3.12072 D3 -0.00480 -0.00000 -0.00001 0.00001 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 0.00000 0.00001 3.12487 D5 -2.84284 0.00000 -0.00000 0.00000 -0.00000 -2.84284 D6 -0.75877 -0.00000 -0.00000 0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 -0.00000 0.00000 -0.00000 3.00362 D9 0.01504 -0.00000 -0.00000 0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 -0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 -0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 -0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 -0.00000 0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 -0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 -0.00000 0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 -0.00000 0.00000 0.00000 0.15702 D20 -0.00411 -0.00000 -0.00001 0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 -0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 -0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00322 0.00000 0.00001 -0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 -0.00000 0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 -0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 -0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00001 0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 -0.00000 0.00000 3.13964 D30 -0.91612 0.00000 -0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99482 -0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 0.00000 0.00000 -0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 -0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 -0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 -0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 -0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 -0.00000 0.00000 1.21289 D48 -3.04498 0.00000 0.00000 -0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 -0.00000 0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 -0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 -0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 -0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88657 -0.00000 0.00000 0.00001 0.00001 1.88658 D64 -1.23761 -0.00000 -0.00000 0.00001 0.00000 -1.23760 D65 -2.23446 0.00000 0.00000 0.00001 0.00001 -2.23445 D66 0.92455 -0.00000 -0.00000 0.00001 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14731 D68 3.01169 -0.00000 -0.00000 0.00001 0.00000 3.01169 D69 -0.00364 -0.00000 -0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 -0.00000 0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 -0.00000 0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 -0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 -0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 -0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 -0.00000 0.00000 3.13549 D84 -0.00693 0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00001 -0.00000 0.00000 0.00368 D86 -3.12476 0.00000 -0.00001 -0.00000 -0.00001 -3.12477 D87 3.12871 0.00000 0.00001 -0.00000 0.00001 3.12872 D88 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D89 -2.95819 -0.00000 -0.00006 -0.00002 -0.00007 -2.95827 D90 0.18626 -0.00000 -0.00006 -0.00002 -0.00007 0.18618 D91 0.20056 -0.00000 -0.00006 -0.00002 -0.00008 0.20048 D92 -2.93817 -0.00000 -0.00006 -0.00002 -0.00008 -2.93825 D93 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 -0.00000 0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 -0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00001 -0.00000 -0.00001 0.02615 D103 0.00902 0.00000 -0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 -0.00001 -0.00000 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00001 0.00000 0.00001 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.181182D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666361 2.622476 2 9 0 -3.555397 -0.966414 1.769293 3 9 0 -6.962340 -0.892101 -1.447331 4 8 0 -0.771060 0.250110 -1.225936 5 7 0 -2.107287 1.983594 0.748232 6 7 0 1.548475 -1.080825 0.259654 7 7 0 -1.831400 2.689223 -0.369658 8 7 0 -3.692635 3.487775 0.625291 9 7 0 8.589019 0.983224 -1.724635 10 6 0 -1.492579 -0.226753 -0.115884 11 6 0 -0.878226 -1.597557 0.293005 12 6 0 -1.353531 0.788749 1.046296 13 6 0 -2.971505 -0.419540 -0.464817 14 6 0 -0.803506 -2.546897 -0.904058 15 6 0 0.481440 -1.427272 0.908634 16 6 0 -3.932298 -0.775421 0.481624 17 6 0 -3.422679 -0.232972 -1.772409 18 6 0 2.645159 -0.978014 1.082925 19 6 0 -5.275447 -0.939930 0.183826 20 6 0 -4.760323 -0.388421 -2.123520 21 6 0 -3.225104 2.461878 1.316288 22 6 0 2.398284 -1.257601 2.404482 23 6 0 -5.667546 -0.739274 -1.133404 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810313 3.580034 -0.396349 26 6 0 5.129158 -0.655811 1.223967 27 6 0 3.962957 -0.088782 -0.816033 28 6 0 6.328582 -0.255175 0.657072 29 6 0 5.157643 0.313077 -1.393442 30 6 0 6.348406 0.233657 -0.657672 31 6 0 7.583536 0.646731 -1.246549 32 1 0 -1.543337 -2.020641 1.053512 33 1 0 -0.298603 1.051318 1.156146 34 1 0 -1.723737 0.385123 1.987498 35 1 0 -0.125567 -2.143513 -1.657505 36 1 0 -1.792200 -2.676832 -1.352173 37 1 0 -0.433343 -3.525586 -0.587642 38 1 0 -0.968634 1.203509 -1.299698 39 1 0 -2.689898 0.035180 -2.525501 40 1 0 -5.988764 -1.212167 0.953028 41 1 0 -5.102127 -0.241711 -3.142308 42 1 0 -3.647403 2.040616 2.217592 43 1 0 3.080205 -1.234574 3.243032 44 1 0 -2.879192 4.322349 -1.179237 45 1 0 5.130919 -1.048312 2.236143 46 1 0 3.033776 -0.031120 -1.373155 47 1 0 7.253799 -0.322551 1.220395 48 1 0 5.177858 0.690716 -2.410816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559715 4.266599 6.299651 0.000000 5 N 4.998823 3.441240 6.054887 2.947510 0.000000 6 N 2.562493 5.323684 8.682361 3.059184 4.795202 7 N 5.880292 4.572850 6.349315 2.794067 1.350446 8 N 7.090420 4.600801 5.845515 4.737629 2.188837 9 N 9.348666 12.786534 15.666476 9.401980 11.023917 10 C 3.819917 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595663 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952125 4.149415 6.400370 2.815654 4.995524 15 C 1.750865 4.153213 7.826036 2.989775 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318721 17 C 6.226161 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238440 9.935472 4.302287 5.609713 19 C 6.538954 2.339440 2.347033 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138551 4.572966 21 C 5.876639 3.473829 5.731814 4.168592 1.341998 22 C 1.713969 5.994546 10.128738 5.049542 5.792122 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602623 11.069883 5.075486 6.561579 25 C 7.021418 5.090711 6.192243 3.991888 2.086369 26 C 4.708572 8.707201 12.385313 6.452541 7.717442 27 C 4.964611 7.998737 10.972965 4.763799 6.602237 28 C 6.082430 9.971757 13.471554 7.362468 8.728360 29 C 6.284089 9.357193 12.179874 5.931403 7.756068 30 C 6.762603 10.267213 13.381586 7.142128 8.748576 31 C 8.187969 11.652183 14.628424 8.364030 9.983906 32 H 2.799622 2.381622 6.073994 3.308868 4.055260 33 H 3.260598 3.879935 7.413525 2.557238 2.075300 34 H 3.274415 2.286754 6.393145 3.354398 2.058640 35 H 4.394225 4.989213 6.953537 2.516414 5.171827 36 H 4.824111 3.972146 5.470344 3.102524 5.121577 37 H 3.893251 4.674583 7.092398 3.844132 5.910812 38 H 5.154300 4.562742 6.351211 0.976446 2.469632 39 H 6.420030 4.494167 4.502894 2.327446 3.853970 40 H 6.955485 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599297 4.761566 5.390487 42 H 5.764210 3.041655 5.746415 4.830854 2.129372 43 H 2.451573 6.802575 11.089161 6.083436 6.594747 44 H 7.967117 6.092790 6.628307 4.585797 3.127419 45 H 4.443003 8.699238 12.642756 6.964570 7.987362 46 H 4.885014 7.359821 10.033400 3.818054 5.915225 47 H 6.789381 10.842259 14.475488 8.408974 9.652521 48 H 7.107217 9.822889 12.280799 6.081751 8.045151 6 7 8 9 10 6 N 0.000000 7 N 5.102240 0.000000 8 N 6.962401 2.256502 0.000000 9 N 7.600457 10.645728 12.752801 0.000000 10 C 3.180956 2.946543 4.380331 10.280600 0.000000 11 C 2.481331 4.441187 5.821676 10.017985 1.556831 12 C 3.540587 2.417661 3.596303 10.323283 1.549594 13 C 4.625189 3.312598 4.120131 11.713265 1.531712 14 C 3.005896 5.362752 6.863181 10.067503 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527378 16 C 5.493762 4.140316 4.272344 12.835256 2.571047 17 C 5.436958 3.610970 4.434614 12.073206 2.543502 18 C 1.375158 5.966423 7.766616 6.859906 4.372918 19 C 6.825798 5.033742 4.722792 14.126718 3.861158 20 C 6.779371 4.596359 4.870402 13.425552 3.838605 21 C 6.037738 2.199207 1.322319 12.288496 3.504496 22 C 2.313810 6.415879 7.923598 7.771493 4.749075 23 C 7.357189 5.201338 4.986104 14.372411 4.327629 24 C 2.446966 6.678413 8.638369 5.392421 5.468736 25 C 6.415059 1.323830 1.353053 11.766585 4.038156 26 C 3.732536 7.885320 9.764822 4.832321 6.769542 27 C 2.823291 6.441362 8.571888 4.834790 5.502011 28 C 4.867140 8.735500 10.697451 3.509378 7.859315 29 C 4.207348 7.452579 9.616726 3.511855 6.793307 30 C 5.060503 8.545291 10.632863 2.592413 7.873155 31 C 6.455621 9.673765 11.778257 1.163095 9.187885 32 H 3.327578 4.928612 5.928364 10.927303 2.141985 33 H 2.959971 2.712984 4.211601 9.343091 2.162661 34 H 3.980179 3.297977 3.919007 10.976820 2.202735 35 H 2.758119 5.284293 7.046030 9.258779 2.814123 36 H 4.037987 5.455403 6.747177 11.013830 2.760629 37 H 3.259198 6.373847 7.828245 10.150130 3.496690 38 H 3.739733 1.953634 4.042726 9.569630 1.929140 39 H 5.192915 3.525425 4.780522 11.346988 2.703412 40 H 7.570204 5.852693 5.241095 14.983369 4.725388 41 H 7.517178 5.193806 5.485485 13.818746 4.710446 42 H 6.369778 3.226828 2.152147 12.899195 3.902478 43 H 3.357138 7.250626 8.661669 7.742310 5.762671 44 H 7.132246 2.102471 2.148144 11.956883 4.873165 45 H 4.091634 8.320652 10.051170 5.636786 7.076561 46 H 2.444190 5.663675 7.849906 5.658017 4.701797 47 H 5.835129 9.702572 11.605910 3.487271 8.848387 48 H 4.841713 7.569020 9.784024 3.491765 7.113592 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853257 4.482001 17 C 3.549968 3.642854 1.395766 3.601161 4.884311 18 C 3.663612 4.371763 5.852718 4.278176 2.216729 19 C 4.447465 4.371912 2.449428 4.874843 5.822766 20 C 4.729934 4.799968 2.439699 4.669316 6.144042 21 C 4.799370 2.524884 3.396942 5.990151 5.387963 22 C 3.912726 4.484232 6.145719 4.781233 2.437343 23 C 5.070392 5.069188 2.796047 5.194130 6.515619 24 C 4.920591 5.483937 6.970593 5.317217 3.576232 25 C 5.569166 3.463338 4.003407 6.467174 6.132841 26 C 6.151605 6.644064 8.278198 6.580365 4.721850 27 C 5.190705 5.701174 6.951224 5.363697 4.109378 28 C 7.339797 7.762483 9.368952 7.652176 5.968765 29 C 6.551820 6.969503 8.214750 6.629800 5.495019 30 C 7.515408 7.907685 9.344763 7.677372 6.295498 31 C 8.888671 9.227593 10.637524 8.981037 7.706235 32 H 1.095328 2.815804 2.628404 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176903 2.610199 34 H 2.741754 1.088957 2.866750 4.219558 3.051480 35 H 2.160799 4.173319 3.534678 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413268 2.709761 3.774831 3.728332 39 H 3.727192 3.887348 2.128965 3.585342 4.897901 40 H 5.167373 5.049529 3.426718 5.667201 6.473931 41 H 5.610796 5.714737 3.426387 5.366730 6.999422 42 H 4.960713 2.863731 3.701962 6.235201 5.548601 43 H 4.950110 5.345793 7.143921 5.831274 3.498589 44 H 6.420019 4.446006 4.796293 7.181277 6.979341 45 H 6.339344 6.843875 8.563866 6.879245 4.850108 46 H 4.531399 5.076849 6.085996 4.612366 3.697326 47 H 8.283449 8.680521 10.363696 8.624453 6.868949 48 H 7.015910 7.390554 8.451727 6.966289 6.128700 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747346 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091358 2.427624 0.000000 21 C 3.417147 4.103815 6.807885 4.130214 4.723704 22 C 6.633714 7.237397 1.373183 7.994898 8.514924 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865156 7.703646 1.467805 9.218402 9.079863 25 C 4.582541 4.099701 7.261283 5.181078 4.747030 26 C 9.092600 9.071438 2.508777 10.460327 10.444089 27 C 8.030595 7.448696 2.476563 9.331253 8.825810 28 C 10.275559 10.049377 3.777757 11.633845 11.432990 29 C 9.344931 8.606028 3.756578 10.625779 9.969512 30 C 10.392744 9.845532 4.267536 11.713215 11.222280 31 C 11.731306 11.053831 5.696824 13.035218 12.418191 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576210 5.447885 5.721538 34 H 2.914149 4.171972 4.665152 4.198053 5.169110 35 H 4.575888 3.812391 4.067587 5.600034 4.977799 36 H 3.399735 2.967746 5.339086 4.184391 3.826428 37 H 4.577054 4.602294 4.331061 5.543172 5.560888 38 H 3.984041 2.882581 4.847209 5.034264 4.194023 39 H 3.353123 1.084445 6.519979 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845287 2.167312 8.855234 3.403045 1.084565 42 H 3.320364 4.597805 7.070780 3.958584 5.097456 43 H 7.550589 8.273171 2.218367 8.902948 9.538853 44 H 5.463951 4.625816 7.983086 5.940670 5.159620 45 H 9.235514 9.481419 2.741141 10.607366 10.829533 46 H 7.247095 6.471937 2.660819 8.502548 7.838284 47 H 11.219610 11.088377 4.657048 12.587202 12.470976 48 H 9.670094 8.673523 4.626602 10.893244 10.000726 21 22 23 24 25 21 C 0.000000 22 C 6.829436 0.000000 23 C 4.713161 8.822864 0.000000 24 C 7.815456 2.537920 9.737219 0.000000 25 C 2.086972 7.640475 5.231009 7.968322 0.000000 26 C 8.917522 3.035365 11.051380 1.402877 9.143468 27 C 7.919652 3.766438 9.657663 1.403077 7.714502 28 C 9.954389 4.416508 12.138667 2.424502 9.966841 29 C 9.068100 4.950284 10.879328 2.424610 8.669229 30 C 10.025647 5.215756 12.064660 2.800012 9.754418 31 C 11.255647 6.621431 13.323850 4.229329 10.833245 32 H 4.794827 4.236004 4.840826 5.688540 5.922406 33 H 3.252651 3.763330 6.105228 4.577664 3.887588 34 H 2.649063 4.456846 5.153438 5.924502 4.131686 35 H 6.297634 4.863579 5.741089 4.854747 6.446500 36 H 5.964917 5.804036 4.338236 6.371786 6.410813 37 H 6.875216 4.702624 5.954685 5.379268 7.495093 38 H 3.676755 5.578007 5.087419 5.513403 3.139377 39 H 4.575440 7.201779 3.376996 7.304222 4.136880 40 H 4.611765 8.511836 2.163332 9.949845 5.906654 41 H 5.541812 9.383767 2.145451 9.744813 5.234352 42 H 1.080808 6.889376 4.799785 8.197953 3.146937 43 H 7.558639 1.081069 9.793960 2.946648 8.433490 44 H 3.131877 8.475296 5.779018 8.553485 1.081059 45 H 9.109922 2.745803 11.316192 2.163446 9.561107 46 H 7.254084 4.022270 8.733383 2.146481 6.938874 47 H 10.842954 5.084526 13.140594 3.409980 10.914687 48 H 9.361522 5.891440 11.013603 3.410166 8.730242 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812783 6.127524 8.077199 7.505795 8.383891 33 H 5.690297 4.832206 6.773151 6.067621 6.938389 34 H 6.973428 6.357898 8.186565 7.667420 8.495844 35 H 6.174809 4.652528 7.111900 5.832398 6.968711 36 H 7.656777 6.333031 8.709110 7.565817 8.673106 37 H 6.516054 5.584912 7.613707 6.829625 7.754285 38 H 6.856313 5.120991 7.694548 6.191359 7.408906 39 H 8.699059 6.870090 9.567970 7.933643 9.231421 40 H 11.135130 10.169971 12.358011 11.492375 12.525595 41 H 11.131713 9.360059 12.045604 10.422534 11.726641 42 H 9.235044 8.464916 10.355006 9.672269 10.556915 43 H 2.934246 4.309071 4.265954 5.311107 5.296446 44 H 9.730937 8.148926 10.445518 8.983922 10.106334 45 H 1.085615 3.405967 2.134696 3.876593 3.391148 46 H 3.394983 1.084937 3.876567 2.151672 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250136 3.316147 0.000000 34 H 9.856613 2.587001 1.779317 0.000000 35 H 8.208813 3.061827 4.260694 4.715315 0.000000 36 H 9.947947 2.505961 4.735145 4.531408 1.776323 37 H 9.061608 2.488038 4.899694 4.856965 1.774671 38 H 8.570440 4.032744 2.550152 3.470676 3.470064 39 H 10.370784 4.283729 4.506146 4.628508 3.475042 40 H 13.874471 4.519463 6.127197 4.670323 6.485319 41 H 12.857265 5.782255 6.574380 6.174249 5.530610 42 H 11.835420 4.719744 3.649636 2.548351 6.702734 43 H 6.631413 5.175813 4.582219 5.222800 5.926077 44 H 11.089786 6.855888 4.776306 5.183149 7.044044 45 H 4.584500 6.847608 5.920688 7.007344 6.632541 46 H 4.601720 5.549493 4.321318 5.839622 3.811103 47 H 2.670963 8.961081 7.676615 9.037998 8.127315 48 H 2.672964 8.032901 6.545600 8.189662 6.060251 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967123 4.812266 0.000000 39 H 3.088295 4.639654 2.414609 0.000000 40 H 5.007029 6.211945 6.009323 4.953640 0.000000 41 H 4.482188 6.253614 4.750751 2.505188 4.301126 42 H 6.199945 7.012997 4.499764 5.237893 4.202581 43 H 6.851011 5.680476 6.555436 8.257259 9.353652 44 H 7.085195 8.241495 3.659495 4.497564 6.696780 45 H 7.966032 6.713543 7.401177 9.220216 11.194667 46 H 5.503661 4.984901 4.189152 5.838899 9.392136 47 H 9.694888 8.521772 8.734308 10.631878 13.275104 48 H 7.812991 7.251672 6.267129 7.895852 11.816508 41 42 43 44 45 41 H 0.000000 42 H 6.004478 0.000000 43 H 10.426355 7.552424 0.000000 44 H 5.442953 4.163520 9.270936 0.000000 45 H 11.588510 9.305953 2.292149 10.230869 0.000000 46 H 8.328695 7.862806 4.770706 7.345304 4.296478 47 H 13.103764 11.198892 4.726705 11.402229 2.462741 48 H 10.348072 10.056323 6.330315 8.923094 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864514 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991002873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4447519227 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2022 92. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1531 430. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000353 -0.000000994 -0.000000563 2 9 0.000000205 -0.000000219 0.000000309 3 9 -0.000000221 0.000000901 0.000000790 4 8 -0.000000163 0.000000378 0.000000196 5 7 0.000000288 -0.000000079 0.000000724 6 7 0.000000113 -0.000000359 -0.000000570 7 7 0.000000230 0.000000372 0.000001153 8 7 0.000000474 0.000000270 0.000001585 9 7 -0.000000101 -0.000000190 -0.000000989 10 6 -0.000000032 0.000000193 0.000000143 11 6 -0.000000076 0.000000008 -0.000000303 12 6 0.000000207 -0.000000179 0.000000405 13 6 -0.000000050 0.000000332 0.000000368 14 6 -0.000000304 0.000000282 -0.000000532 15 6 -0.000000075 -0.000000152 -0.000000332 16 6 -0.000000000 0.000000161 0.000000362 17 6 -0.000000300 0.000000714 0.000000393 18 6 0.000000183 -0.000000631 -0.000000557 19 6 -0.000000052 0.000000336 0.000000505 20 6 -0.000000309 0.000000908 0.000000603 21 6 0.000000314 -0.000000167 0.000001098 22 6 0.000000161 -0.000000547 -0.000000663 23 6 -0.000000243 0.000000705 0.000000644 24 6 -0.000000011 -0.000000436 -0.000000729 25 6 0.000000111 0.000000088 0.000001177 26 6 0.000000153 -0.000000800 -0.000000921 27 6 -0.000000084 -0.000000001 -0.000000538 28 6 0.000000121 -0.000000623 -0.000001049 29 6 -0.000000113 -0.000000038 -0.000000605 30 6 -0.000000023 -0.000000305 -0.000000868 31 6 -0.000000319 -0.000000322 -0.000000815 32 1 0.000000002 -0.000000172 -0.000000291 33 1 0.000000267 -0.000000309 0.000000330 34 1 0.000000326 -0.000000406 0.000000375 35 1 -0.000000387 0.000000441 -0.000000532 36 1 -0.000000393 0.000000477 -0.000000426 37 1 -0.000000333 0.000000165 -0.000000847 38 1 -0.000000094 0.000000381 0.000000496 39 1 -0.000000345 0.000000863 0.000000408 40 1 0.000000062 0.000000191 0.000000558 41 1 -0.000000457 0.000001200 0.000000694 42 1 0.000000476 -0.000000334 0.000001087 43 1 0.000000352 -0.000001053 -0.000000774 44 1 0.000000166 0.000000517 0.000001587 45 1 0.000000262 -0.000001009 -0.000001010 46 1 -0.000000192 0.000000111 -0.000000434 47 1 0.000000140 -0.000000893 -0.000001119 48 1 -0.000000288 0.000000227 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001587 RMS 0.000000544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000035 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= 1.82D-12 DEPred=-2.18D-11 R=-8.34D-02 Trust test=-8.34D-02 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-3.47469377D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 -0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 -0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17762 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 -0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00001 0.00001 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00001 -0.00001 -0.00481 D4 3.12487 -0.00000 0.00000 -0.00001 -0.00001 3.12487 D5 -2.84284 -0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 -0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 0.00000 0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 -0.00000 -0.00000 1.88658 D64 -1.23760 -0.00000 0.00000 -0.00001 -0.00001 -1.23761 D65 -2.23445 0.00000 0.00000 -0.00000 -0.00000 -2.23445 D66 0.92455 -0.00000 0.00000 -0.00001 -0.00001 0.92454 D67 -0.14731 0.00000 0.00000 -0.00000 -0.00000 -0.14731 D68 3.01169 -0.00000 0.00000 -0.00001 -0.00001 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00001 0.00001 0.00368 D86 -3.12477 0.00000 0.00000 0.00001 0.00001 -3.12476 D87 3.12872 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95827 0.00000 0.00000 0.00006 0.00006 -2.95820 D90 0.18618 0.00000 0.00000 0.00006 0.00006 0.18625 D91 0.20048 0.00000 0.00000 0.00007 0.00007 0.20055 D92 -2.93825 0.00000 0.00000 0.00007 0.00007 -2.93818 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 -0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 -0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00001 -0.00001 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.112170D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748109 -1.666343 2.622485 2 9 0 -3.555398 -0.966406 1.769297 3 9 0 -6.962338 -0.892114 -1.447330 4 8 0 -0.771059 0.250104 -1.225937 5 7 0 -2.107288 1.983597 0.748221 6 7 0 1.548477 -1.080829 0.259657 7 7 0 -1.831400 2.689222 -0.369672 8 7 0 -3.692636 3.487779 0.625270 9 7 0 8.589018 0.983228 -1.724632 10 6 0 -1.492579 -0.226753 -0.115883 11 6 0 -0.878226 -1.597555 0.293014 12 6 0 -1.353533 0.788755 1.046292 13 6 0 -2.971504 -0.419544 -0.464816 14 6 0 -0.803506 -2.546903 -0.904044 15 6 0 0.481441 -1.427267 0.908641 16 6 0 -3.932298 -0.775421 0.481627 17 6 0 -3.422678 -0.232982 -1.772409 18 6 0 2.645160 -0.978010 1.082927 19 6 0 -5.275447 -0.939933 0.183829 20 6 0 -4.760321 -0.388435 -2.123520 21 6 0 -3.225107 2.461884 1.316272 22 6 0 2.398285 -1.257580 2.404488 23 6 0 -5.667545 -0.739284 -1.133403 24 6 0 3.930255 -0.573915 0.500099 25 6 0 -2.810315 3.580031 -0.396371 26 6 0 5.129169 -0.655876 1.223944 27 6 0 3.962948 -0.088719 -0.816009 28 6 0 6.328592 -0.255239 0.657050 29 6 0 5.157633 0.313141 -1.393417 30 6 0 6.348406 0.233659 -0.657670 31 6 0 7.583535 0.646735 -1.246546 32 1 0 -1.543337 -2.020636 1.053524 33 1 0 -0.298605 1.051324 1.156142 34 1 0 -1.723739 0.385134 1.987496 35 1 0 -0.125569 -2.143521 -1.657494 36 1 0 -1.792201 -2.676841 -1.352157 37 1 0 -0.433342 -3.525589 -0.587623 38 1 0 -0.968635 1.203503 -1.299703 39 1 0 -2.689897 0.035166 -2.525502 40 1 0 -5.988763 -1.212167 0.953031 41 1 0 -5.102125 -0.241732 -3.142309 42 1 0 -3.647407 2.040627 2.217578 43 1 0 3.080205 -1.234537 3.243037 44 1 0 -2.879192 4.322341 -1.179263 45 1 0 5.130936 -1.048433 2.236098 46 1 0 3.033759 -0.031010 -1.373115 47 1 0 7.253818 -0.322666 1.220354 48 1 0 5.177841 0.690831 -2.410773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442748 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559714 4.266599 6.299651 0.000000 5 N 4.998822 3.441240 6.054888 2.947509 0.000000 6 N 2.562494 5.323687 8.682360 3.059186 4.795208 7 N 5.880290 4.572851 6.349318 2.794067 1.350446 8 N 7.090420 4.600804 5.845519 4.737628 2.188837 9 N 9.348664 12.786534 15.666476 9.401979 11.023915 10 C 3.819916 2.890711 5.668661 1.407197 2.451569 11 C 2.841854 3.121700 6.367328 2.394273 3.813458 12 C 3.595662 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149413 6.400366 2.815655 4.995524 15 C 1.750866 4.153214 7.826035 2.989775 4.285003 16 C 5.223335 1.355221 3.593833 3.736430 3.318722 17 C 6.226161 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238442 9.935472 4.302287 5.609716 19 C 6.538956 2.339440 2.347033 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138550 4.572966 21 C 5.876640 3.473830 5.731814 4.168591 1.341998 22 C 1.713969 5.994546 10.128738 5.049538 5.792119 23 C 7.491778 3.597001 1.341043 4.996301 4.861072 24 C 3.977936 7.602625 11.069883 5.075486 6.561582 25 C 7.021418 5.090712 6.192244 3.991886 2.086369 26 C 4.708572 8.707212 12.385316 6.452550 7.717477 27 C 4.964608 7.998729 10.972961 4.763787 6.602203 28 C 6.082430 9.971766 13.471557 7.362477 8.728390 29 C 6.284086 9.357185 12.179871 5.931393 7.756038 30 C 6.762600 10.267213 13.381586 7.142128 8.748576 31 C 8.187966 11.652183 14.628424 8.364029 9.983905 32 H 2.799622 2.381622 6.073994 3.308868 4.055260 33 H 3.260596 3.879935 7.413525 2.557238 2.075300 34 H 3.274416 2.286754 6.393145 3.354398 2.058640 35 H 4.394227 4.989211 6.953531 2.516414 5.171826 36 H 4.824112 3.972143 5.470340 3.102526 5.121577 37 H 3.893252 4.674583 7.092395 3.844132 5.910813 38 H 5.154298 4.562742 6.351211 0.976446 2.469630 39 H 6.420030 4.494167 4.502894 2.327446 3.853969 40 H 6.955487 2.578363 2.609984 5.840426 5.031968 41 H 8.335922 5.200134 2.599296 4.761566 5.390487 42 H 5.764212 3.041656 5.746415 4.830853 2.129372 43 H 2.451574 6.802575 11.089160 6.083430 6.594739 44 H 7.967116 6.092791 6.628309 4.585796 3.127419 45 H 4.443004 8.699254 12.642759 6.964584 7.987420 46 H 4.885011 7.359803 10.033392 3.818027 5.915157 47 H 6.789381 10.842273 14.475493 8.408986 9.652568 48 H 7.107213 9.822875 12.280793 6.081734 8.045098 6 7 8 9 10 6 N 0.000000 7 N 5.102245 0.000000 8 N 6.962407 2.256502 0.000000 9 N 7.600457 10.645724 12.752797 0.000000 10 C 3.180959 2.946543 4.380332 10.280600 0.000000 11 C 2.481331 4.441188 5.821677 10.017986 1.556832 12 C 3.540593 2.417661 3.596303 10.323282 1.549594 13 C 4.625191 3.312599 4.120132 11.713265 1.531712 14 C 3.005894 5.362753 6.863181 10.067507 2.545410 15 C 1.296058 4.891707 6.454525 8.858748 2.527378 16 C 5.493764 4.140318 4.272346 12.835256 2.571047 17 C 5.436959 3.610971 4.434615 12.073206 2.543502 18 C 1.375158 5.966425 7.766620 6.859905 4.372919 19 C 6.825799 5.033744 4.722795 14.126718 3.861158 20 C 6.779371 4.596361 4.870404 13.425552 3.838605 21 C 6.037744 2.199207 1.322319 12.288494 3.504496 22 C 2.313810 6.415874 7.923595 7.771489 4.749073 23 C 7.357189 5.201340 4.986107 14.372411 4.327629 24 C 2.446966 6.678415 8.638373 5.392420 5.468737 25 C 6.415064 1.323830 1.353053 11.766582 4.038156 26 C 3.732531 7.885354 9.764862 4.832320 6.769552 27 C 2.823297 6.441323 8.571849 4.834790 5.502000 28 C 4.867137 8.735530 10.697486 3.509378 7.859323 29 C 4.207353 7.452543 9.616688 3.511854 6.793299 30 C 5.060503 8.545289 10.632862 2.592412 7.873155 31 C 6.455622 9.673762 11.778254 1.163095 9.187885 32 H 3.327577 4.928612 5.928366 10.927303 2.141985 33 H 2.959979 2.712983 4.211601 9.343090 2.162661 34 H 3.980185 3.297977 3.919007 10.976820 2.202735 35 H 2.758117 5.284293 7.046029 9.258785 2.814122 36 H 4.037986 5.455405 6.747178 11.013835 2.760630 37 H 3.259193 6.373848 7.828246 10.150133 3.496690 38 H 3.739736 1.953633 4.042725 9.569630 1.929140 39 H 5.192915 3.525426 4.780522 11.346988 2.703412 40 H 7.570205 5.852695 5.241099 14.983369 4.725387 41 H 7.517177 5.193808 5.485486 13.818746 4.710446 42 H 6.369784 3.226828 2.152147 12.899194 3.902478 43 H 3.357138 7.250615 8.661659 7.742302 5.762666 44 H 7.132250 2.102471 2.148144 11.956879 4.873165 45 H 4.091624 8.320711 10.051239 5.636787 7.076576 46 H 2.444202 5.663597 7.849829 5.658016 4.701775 47 H 5.835123 9.702620 11.605967 3.487271 8.848400 48 H 4.841720 7.568958 9.783958 3.491764 7.113578 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880422 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395767 3.601159 4.884311 18 C 3.663611 4.371767 5.852718 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822766 20 C 4.729934 4.799968 2.439699 4.669313 6.144041 21 C 4.799371 2.524884 3.396942 5.990150 5.387965 22 C 3.912727 4.484230 6.145718 4.781235 2.437343 23 C 5.070391 5.069188 2.796047 5.194128 6.515619 24 C 4.920591 5.483941 6.970593 5.317217 3.576232 25 C 5.569167 3.463338 4.003406 6.467173 6.132841 26 C 6.151600 6.644090 8.278204 6.580345 4.721846 27 C 5.190711 5.701148 6.951216 5.363720 4.109382 28 C 7.339793 7.762505 9.368958 7.652161 5.968763 29 C 6.551825 6.969482 8.214743 6.629821 5.495022 30 C 7.515408 7.907685 9.344763 7.677374 6.295498 31 C 8.888671 9.227592 10.637524 8.981041 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610200 34 H 2.741755 1.088957 2.866750 4.219558 3.051483 35 H 2.160799 4.173320 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413267 2.709761 3.774832 3.728332 39 H 3.727192 3.887348 2.128965 3.585341 4.897901 40 H 5.167373 5.049529 3.426718 5.667198 6.473931 41 H 5.610795 5.714737 3.426387 5.366727 6.999421 42 H 4.960714 2.863731 3.701962 6.235200 5.548603 43 H 4.950111 5.345786 7.143918 5.831278 3.498589 44 H 6.420019 4.446006 4.796294 7.181276 6.979341 45 H 6.339332 6.843919 8.563876 6.879208 4.850099 46 H 4.531410 5.076798 6.085980 4.612412 3.697333 47 H 8.283443 8.680555 10.363706 8.624428 6.868944 48 H 7.015919 7.390517 8.451716 6.966324 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747346 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417147 4.103815 6.807890 4.130216 4.723703 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387978 24 C 7.865157 7.703645 1.467805 9.218402 9.079862 25 C 4.582541 4.099700 7.261285 5.181079 4.747030 26 C 9.092607 9.071442 2.508776 10.460332 10.444092 27 C 8.030587 7.448690 2.476563 9.331247 8.825805 28 C 10.275565 10.049380 3.777756 11.633850 11.432992 29 C 9.344925 8.606023 3.756578 10.625774 9.969508 30 C 10.392744 9.845531 4.267535 11.713215 11.222279 31 C 11.731306 11.053830 5.696823 13.035218 12.418190 32 H 2.754045 3.835822 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576215 5.447885 5.721539 34 H 2.914149 4.171972 4.665157 4.198053 5.169109 35 H 4.575885 3.812387 4.067586 5.600030 4.977795 36 H 3.399732 2.967745 5.339086 4.184388 3.826426 37 H 4.577053 4.602294 4.331058 5.543170 5.560887 38 H 3.984041 2.882581 4.847209 5.034264 4.194023 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845286 2.167312 8.855233 3.403045 1.084565 42 H 3.320364 4.597804 7.070785 3.958584 5.097455 43 H 7.550588 8.273168 2.218366 8.902947 9.538851 44 H 5.463952 4.625816 7.983088 5.940672 5.159621 45 H 9.235525 9.481424 2.741139 10.607374 10.829535 46 H 7.247080 6.471925 2.660819 8.502536 7.838275 47 H 11.219621 11.088383 4.657047 12.587211 12.470980 48 H 9.670083 8.673515 4.626602 10.893235 10.000720 21 22 23 24 25 21 C 0.000000 22 C 6.829434 0.000000 23 C 4.713161 8.822863 0.000000 24 C 7.815460 2.537918 9.737219 0.000000 25 C 2.086972 7.640471 5.231010 7.968325 0.000000 26 C 8.917560 3.035368 11.051383 1.402877 9.143507 27 C 7.919617 3.766432 9.657658 1.403077 7.714461 28 C 9.954421 4.416509 12.138671 2.424502 9.966876 29 C 9.068068 4.950278 10.879324 2.424609 8.669190 30 C 10.025647 5.215752 12.064660 2.800011 9.754417 31 C 11.255645 6.621426 13.323850 4.229327 10.833242 32 H 4.794828 4.236005 4.840826 5.688540 5.922406 33 H 3.252651 3.763326 6.105228 4.577668 3.887588 34 H 2.649064 4.456846 5.153438 5.924506 4.131686 35 H 6.297633 4.863582 5.741085 4.854748 6.446498 36 H 5.964916 5.804038 4.338233 6.371786 6.410813 37 H 6.875217 4.702627 5.954683 5.379265 7.495092 38 H 3.676754 5.578002 5.087419 5.513404 3.139375 39 H 4.575439 7.201777 3.376996 7.304221 4.136879 40 H 4.611766 8.511837 2.163332 9.949846 5.906655 41 H 5.541812 9.383765 2.145451 9.744812 5.234351 42 H 1.080808 6.889376 4.799785 8.197958 3.146937 43 H 7.558631 1.081069 9.793959 2.946645 8.433479 44 H 3.131877 8.475291 5.779020 8.553488 1.081059 45 H 9.109987 2.745811 11.316196 2.163446 9.561173 46 H 7.254015 4.022261 8.733373 2.146481 6.938793 47 H 10.843006 5.084530 13.140599 3.409980 10.914742 48 H 9.361466 5.891433 11.013596 3.410165 8.730173 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812778 6.127530 8.077195 7.505800 8.383891 33 H 5.690330 4.832175 6.773178 6.067594 6.938389 34 H 6.973454 6.357876 8.186587 7.667402 8.495845 35 H 6.174790 4.652555 7.111885 5.832422 6.968715 36 H 7.656759 6.333054 8.709096 7.565838 8.673109 37 H 6.516022 5.584943 7.613682 6.829653 7.754286 38 H 6.856332 5.120967 7.694565 6.191340 7.408906 39 H 8.699061 6.870084 9.567973 7.933638 9.231420 40 H 11.135136 10.169965 12.358016 11.492369 12.525595 41 H 11.131713 9.360055 12.045605 10.422531 11.726640 42 H 9.235081 8.464884 10.355038 9.672240 10.556916 43 H 2.934253 4.309059 4.265956 5.311095 5.296438 44 H 9.730976 8.148883 10.445553 8.983881 10.106333 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401293 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250135 3.316146 0.000000 34 H 9.856613 2.587002 1.779317 0.000000 35 H 8.208818 3.061827 4.260696 4.715315 0.000000 36 H 9.947952 2.505960 4.735146 4.531408 1.776324 37 H 9.061610 2.488038 4.899694 4.856966 1.774671 38 H 8.570439 4.032745 2.550152 3.470676 3.470064 39 H 10.370783 4.283730 4.506146 4.628508 3.475039 40 H 13.874471 4.519462 6.127197 4.670323 6.485315 41 H 12.857265 5.782256 6.574380 6.174248 5.530605 42 H 11.835419 4.719745 3.649636 2.548351 6.702733 43 H 6.631404 5.175815 4.582210 5.222796 5.926081 44 H 11.089783 6.855888 4.776306 5.183149 7.044042 45 H 4.584501 6.847596 5.920743 7.007388 6.632504 46 H 4.601719 5.549503 4.321254 5.839578 3.811158 47 H 2.670963 8.961075 7.676657 9.038032 8.127291 48 H 2.672963 8.032909 6.545556 8.189630 6.060292 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088297 4.639654 2.414609 0.000000 40 H 5.007024 6.211944 6.009323 4.953640 0.000000 41 H 4.482186 6.253613 4.750751 2.505188 4.301126 42 H 6.199943 7.012997 4.499763 5.237891 4.202582 43 H 6.851014 5.680483 6.555427 8.257255 9.353652 44 H 7.085196 8.241494 3.659493 4.497563 6.696782 45 H 7.965997 6.713485 7.401207 9.220219 11.194676 46 H 5.503704 4.984964 4.189101 5.838888 9.392124 47 H 9.694865 8.521732 8.734335 10.631883 13.275113 48 H 7.813026 7.251720 6.267095 7.895844 11.816498 41 42 43 44 45 41 H 0.000000 42 H 6.004477 0.000000 43 H 10.426352 7.552419 0.000000 44 H 5.442953 4.163520 9.270925 0.000000 45 H 11.588510 9.306016 2.292173 10.230937 0.000000 46 H 8.328689 7.862743 4.770691 7.345219 4.296478 47 H 13.103766 11.198942 4.726712 11.402287 2.462743 48 H 10.348068 10.056271 6.330299 8.923020 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991331830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4447847951 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2143 1030. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3610 233. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000185 -0.000000371 -0.000000502 2 9 0.000000185 -0.000000197 0.000000230 3 9 -0.000000277 0.000000895 0.000000789 4 8 -0.000000110 0.000000339 0.000000214 5 7 0.000000238 0.000000079 0.000000960 6 7 -0.000000191 0.000000006 -0.000000527 7 7 0.000000023 0.000000013 0.000000735 8 7 0.000000169 -0.000000194 0.000001352 9 7 -0.000000185 -0.000000201 -0.000000936 10 6 0.000000003 0.000000029 0.000000150 11 6 -0.000000123 0.000000014 -0.000000273 12 6 0.000000221 -0.000000215 0.000000449 13 6 -0.000000133 0.000000335 0.000000276 14 6 -0.000000292 0.000000269 -0.000000592 15 6 0.000000188 -0.000000608 -0.000000493 16 6 0.000000028 0.000000147 0.000000390 17 6 -0.000000230 0.000000712 0.000000526 18 6 -0.000000049 -0.000000370 -0.000000647 19 6 0.000000026 0.000000338 0.000000591 20 6 -0.000000311 0.000000906 0.000000612 21 6 0.000000444 -0.000000067 0.000001224 22 6 0.000000362 -0.000001160 -0.000000588 23 6 -0.000000234 0.000000723 0.000000568 24 6 0.000000135 -0.000000410 -0.000000625 25 6 0.000000490 0.000000625 0.000001593 26 6 0.000000186 -0.000000736 -0.000000866 27 6 -0.000000177 -0.000000092 -0.000000654 28 6 0.000000054 -0.000000635 -0.000000956 29 6 -0.000000057 -0.000000042 -0.000000664 30 6 0.000000022 -0.000000288 -0.000000841 31 6 -0.000000160 -0.000000304 -0.000000921 32 1 0.000000013 -0.000000156 -0.000000296 33 1 0.000000293 -0.000000302 0.000000343 34 1 0.000000332 -0.000000406 0.000000360 35 1 -0.000000408 0.000000420 -0.000000514 36 1 -0.000000380 0.000000479 -0.000000433 37 1 -0.000000345 0.000000188 -0.000000839 38 1 -0.000000082 0.000000437 0.000000450 39 1 -0.000000359 0.000000848 0.000000419 40 1 0.000000036 0.000000187 0.000000548 41 1 -0.000000468 0.000001201 0.000000683 42 1 0.000000513 -0.000000289 0.000001039 43 1 0.000000398 -0.000001145 -0.000000745 44 1 0.000000174 0.000000512 0.000001540 45 1 0.000000228 -0.000000968 -0.000001019 46 1 -0.000000220 0.000000101 -0.000000427 47 1 0.000000141 -0.000000868 -0.000001123 48 1 -0.000000297 0.000000218 -0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001593 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000049 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= -5.46D-12 DEPred=-2.11D-11 R= 2.58D-01 Trust test= 2.58D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-5.90698704D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94198 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 -0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 -0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00001 -0.00001 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00481 0.00000 0.00000 0.00001 0.00001 -0.00480 D4 3.12487 0.00000 0.00000 0.00001 0.00001 3.12487 D5 -2.84285 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01687 0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 -0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00001 0.00001 -0.00411 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 -0.00000 0.00000 -0.00001 -0.00001 -0.00322 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00001 0.00001 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00001 -0.00001 1.88657 D64 -1.23761 -0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23445 -0.00000 0.00000 -0.00001 -0.00001 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14731 -0.00000 0.00000 -0.00001 -0.00001 -0.14732 D68 3.01168 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00001 -0.00001 0.00368 D86 -3.12476 -0.00000 0.00000 -0.00001 -0.00001 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D89 -2.95820 -0.00000 0.00000 -0.00004 -0.00004 -2.95825 D90 0.18625 -0.00000 0.00000 -0.00004 -0.00004 0.18620 D91 0.20055 -0.00000 0.00000 -0.00005 -0.00005 0.20051 D92 -2.93818 -0.00000 0.00000 -0.00005 -0.00005 -2.93823 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 -0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.612756D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748105 -1.666343 2.622481 2 9 0 -3.555398 -0.966412 1.769293 3 9 0 -6.962338 -0.892102 -1.447334 4 8 0 -0.771058 0.250107 -1.225936 5 7 0 -2.107287 1.983592 0.748231 6 7 0 1.548476 -1.080827 0.259654 7 7 0 -1.831402 2.689221 -0.369660 8 7 0 -3.692636 3.487773 0.625290 9 7 0 8.589019 0.983222 -1.724635 10 6 0 -1.492579 -0.226754 -0.115884 11 6 0 -0.878226 -1.597558 0.293007 12 6 0 -1.353531 0.788748 1.046295 13 6 0 -2.971504 -0.419542 -0.464818 14 6 0 -0.803506 -2.546901 -0.904054 15 6 0 0.481440 -1.427271 0.908636 16 6 0 -3.932298 -0.775421 0.481624 17 6 0 -3.422678 -0.232974 -1.772411 18 6 0 2.645158 -0.978010 1.082925 19 6 0 -5.275447 -0.939930 0.183824 20 6 0 -4.760321 -0.388423 -2.123522 21 6 0 -3.225105 2.461877 1.316287 22 6 0 2.398283 -1.257588 2.404485 23 6 0 -5.667545 -0.739275 -1.133406 24 6 0 3.930254 -0.573913 0.500098 25 6 0 -2.810314 3.580033 -0.396350 26 6 0 5.129161 -0.655828 1.223960 27 6 0 3.962954 -0.088764 -0.816027 28 6 0 6.328584 -0.255193 0.657065 29 6 0 5.157640 0.313094 -1.393436 30 6 0 6.348406 0.233657 -0.657673 31 6 0 7.583535 0.646730 -1.246549 32 1 0 -1.543337 -2.020640 1.053516 33 1 0 -0.298603 1.051317 1.156145 34 1 0 -1.723737 0.385123 1.987498 35 1 0 -0.125567 -2.143518 -1.657501 36 1 0 -1.792201 -2.676837 -1.352168 37 1 0 -0.433343 -3.525589 -0.587635 38 1 0 -0.968633 1.203506 -1.299699 39 1 0 -2.689896 0.035176 -2.525502 40 1 0 -5.988764 -1.212166 0.953026 41 1 0 -5.102125 -0.241715 -3.142310 42 1 0 -3.647403 2.040615 2.217591 43 1 0 3.080203 -1.234552 3.243034 44 1 0 -2.879193 4.322347 -1.179239 45 1 0 5.130923 -1.048345 2.236130 46 1 0 3.033771 -0.031089 -1.373145 47 1 0 7.253804 -0.322583 1.220383 48 1 0 5.177854 0.690746 -2.410806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442743 0.000000 3 F 8.752930 4.686091 0.000000 4 O 4.559709 4.266599 6.299652 0.000000 5 N 4.998810 3.441238 6.054886 2.947510 0.000000 6 N 2.562493 5.323685 8.682360 3.059183 4.795204 7 N 5.880281 4.572848 6.349312 2.794068 1.350446 8 N 7.090407 4.600798 5.845513 4.737630 2.188836 9 N 9.348665 12.786534 15.666475 9.401978 11.023918 10 C 3.819911 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813457 12 C 3.595651 2.907152 6.364131 2.406750 1.443829 13 C 4.992135 2.373025 4.137077 2.422745 2.827262 14 C 3.952129 4.149414 6.400370 2.815655 4.995524 15 C 1.750865 4.153214 7.826036 2.989774 4.285001 16 C 5.223331 1.355221 3.593833 3.736430 3.318720 17 C 6.226158 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238440 9.935471 4.302284 5.609710 19 C 6.538953 2.339440 2.347033 4.867560 4.347732 20 C 7.382437 4.115813 2.357923 4.138551 4.572965 21 C 5.876626 3.473827 5.731813 4.168593 1.341998 22 C 1.713969 5.994545 10.128737 5.049537 5.792114 23 C 7.491776 3.597001 1.341043 4.996301 4.861070 24 C 3.977937 7.602624 11.069882 5.075483 6.561578 25 C 7.021406 5.090709 6.192242 3.991890 2.086369 26 C 4.708572 8.707204 12.385313 6.452541 7.717450 27 C 4.964609 7.998735 10.972963 4.763794 6.602226 28 C 6.082430 9.971759 13.471554 7.362468 8.728367 29 C 6.284088 9.357191 12.179872 5.931398 7.756061 30 C 6.762602 10.267213 13.381585 7.142126 8.748576 31 C 8.187967 11.652183 14.628423 8.364028 9.983907 32 H 2.799622 2.381622 6.073995 3.308868 4.055258 33 H 3.260585 3.879935 7.413525 2.557237 2.075300 34 H 3.274403 2.286754 6.393146 3.354398 2.058640 35 H 4.394228 4.989212 6.953535 2.516416 5.171828 36 H 4.824114 3.972145 5.470344 3.102527 5.121578 37 H 3.893258 4.674582 7.092399 3.844133 5.910812 38 H 5.154292 4.562741 6.351210 0.976446 2.469632 39 H 6.420027 4.494167 4.502894 2.327446 3.853970 40 H 6.955484 2.578363 2.609984 5.840426 5.031966 41 H 8.335920 5.200134 2.599297 4.761567 5.390487 42 H 5.764197 3.041652 5.746416 4.830855 2.129372 43 H 2.451573 6.802573 11.089159 6.083430 6.594736 44 H 7.967106 6.092788 6.628305 4.585799 3.127419 45 H 4.443003 8.699242 12.642756 6.964571 7.987375 46 H 4.885013 7.359816 10.033397 3.818044 5.915205 47 H 6.789381 10.842263 14.475488 8.408975 9.652533 48 H 7.107216 9.822886 12.280796 6.081746 8.045138 6 7 8 9 10 6 N 0.000000 7 N 5.102242 0.000000 8 N 6.962403 2.256502 0.000000 9 N 7.600457 10.645730 12.752802 0.000000 10 C 3.180956 2.946543 4.380331 10.280600 0.000000 11 C 2.481331 4.441187 5.821675 10.017985 1.556831 12 C 3.540588 2.417661 3.596302 10.323283 1.549594 13 C 4.625189 3.312596 4.120131 11.713265 1.531712 14 C 3.005895 5.362753 6.863181 10.067504 2.545411 15 C 1.296058 4.891706 6.454522 8.858748 2.527377 16 C 5.493763 4.140314 4.272342 12.835256 2.571047 17 C 5.436958 3.610968 4.434614 12.073205 2.543502 18 C 1.375158 5.966421 7.766613 6.859905 4.372916 19 C 6.825799 5.033739 4.722789 14.126718 3.861158 20 C 6.779371 4.596357 4.870402 13.425550 3.838605 21 C 6.037739 2.199207 1.322319 12.288496 3.504496 22 C 2.313810 6.415872 7.923590 7.771491 4.749072 23 C 7.357189 5.201335 4.986102 14.372410 4.327629 24 C 2.446966 6.678413 8.638368 5.392421 5.468735 25 C 6.415061 1.323830 1.353053 11.766587 4.038157 26 C 3.732535 7.885329 9.764831 4.832320 6.769543 27 C 2.823293 6.441351 8.571877 4.834790 5.502007 28 C 4.867139 8.735509 10.697460 3.509377 7.859316 29 C 4.207350 7.452571 9.616716 3.511855 6.793305 30 C 5.060503 8.545291 10.632864 2.592412 7.873154 31 C 6.455621 9.673766 11.778257 1.163095 9.187885 32 H 3.327578 4.928611 5.928362 10.927303 2.141985 33 H 2.959972 2.712984 4.211601 9.343091 2.162661 34 H 3.980180 3.297977 3.919007 10.976820 2.202735 35 H 2.758118 5.284295 7.046031 9.258781 2.814123 36 H 4.037987 5.455405 6.747178 11.013832 2.760630 37 H 3.259196 6.373848 7.828245 10.150131 3.496690 38 H 3.739733 1.953635 4.042728 9.569630 1.929140 39 H 5.192914 3.525425 4.780523 11.346986 2.703412 40 H 7.570205 5.852690 5.241092 14.983369 4.725388 41 H 7.517177 5.193804 5.485485 13.818744 4.710446 42 H 6.369778 3.226828 2.152147 12.899195 3.902478 43 H 3.357138 7.250615 8.661656 7.742307 5.762666 44 H 7.132248 2.102471 2.148145 11.956885 4.873166 45 H 4.091630 8.320667 10.051187 5.636786 7.076564 46 H 2.444194 5.663654 7.849884 5.658017 4.701790 47 H 5.835127 9.702585 11.605925 3.487270 8.848390 48 H 4.841716 7.569005 9.784009 3.491765 7.113589 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529638 3.902941 3.069006 0.000000 15 C 1.502228 2.880419 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482002 17 C 3.549968 3.642854 1.395766 3.601161 4.884311 18 C 3.663611 4.371761 5.852717 4.278176 2.216729 19 C 4.447465 4.371912 2.449428 4.874843 5.822766 20 C 4.729934 4.799968 2.439699 4.669316 6.144041 21 C 4.799369 2.524884 3.396943 5.990151 5.387961 22 C 3.912727 4.484226 6.145716 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194130 6.515619 24 C 4.920591 5.483936 6.970592 5.317218 3.576232 25 C 5.569167 3.463338 4.003407 6.467176 6.132840 26 C 6.151603 6.644069 8.278198 6.580359 4.721849 27 C 5.190707 5.701166 6.951221 5.363705 4.109380 28 C 7.339796 7.762488 9.368953 7.652172 5.968764 29 C 6.551822 6.969497 8.214747 6.629806 5.495021 30 C 7.515408 7.907685 9.344763 7.677373 6.295498 31 C 8.888671 9.227593 10.637523 8.981038 7.706235 32 H 1.095328 2.815802 2.628405 2.157864 2.114900 33 H 2.845612 1.092650 3.454757 4.176903 2.610197 34 H 2.741753 1.088957 2.866751 4.219557 3.051479 35 H 2.160799 4.173320 3.534677 1.090872 2.732495 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704251 4.013088 1.093147 2.734701 38 H 3.223484 2.413268 2.709761 3.774832 3.728331 39 H 3.727192 3.887349 2.128965 3.585343 4.897900 40 H 5.167374 5.049529 3.426718 5.667201 6.473931 41 H 5.610796 5.714737 3.426387 5.366731 6.999421 42 H 4.960712 2.863730 3.701963 6.235200 5.548599 43 H 4.950110 5.345784 7.143918 5.831277 3.498589 44 H 6.420020 4.446006 4.796293 7.181280 6.979340 45 H 6.339340 6.843885 8.563868 6.879234 4.850104 46 H 4.531402 5.076834 6.085990 4.612380 3.697329 47 H 8.283447 8.680529 10.363697 8.624446 6.868947 48 H 7.015914 7.390544 8.451724 6.966299 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747344 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417146 4.103816 6.807883 4.130213 4.723704 22 C 6.633712 7.237394 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865156 7.703644 1.467805 9.218401 9.079861 25 C 4.582540 4.099701 7.261280 5.181076 4.747030 26 C 9.092602 9.071438 2.508776 10.460328 10.444089 27 C 8.030592 7.448693 2.476563 9.331251 8.825807 28 C 10.275560 10.049376 3.777757 11.633846 11.432989 29 C 9.344929 8.606025 3.756578 10.625777 9.969509 30 C 10.392744 9.845530 4.267536 11.713215 11.222278 31 C 11.731305 11.053829 5.696824 13.035217 12.418189 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576208 5.447885 5.721538 34 H 2.914149 4.171973 4.665150 4.198053 5.169110 35 H 4.575887 3.812390 4.067587 5.600033 4.977798 36 H 3.399734 2.967748 5.339087 4.184391 3.826430 37 H 4.577054 4.602296 4.331062 5.543172 5.560890 38 H 3.984040 2.882580 4.847206 5.034263 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320363 4.597806 7.070777 3.958584 5.097458 43 H 7.550587 8.273167 2.218366 8.902946 9.538851 44 H 5.463949 4.625817 7.983084 5.940668 5.159620 45 H 9.235516 9.481419 2.741141 10.607368 10.829532 46 H 7.247090 6.471932 2.660819 8.502544 7.838279 47 H 11.219613 11.088377 4.657048 12.587204 12.470976 48 H 9.670091 8.673520 4.626602 10.893242 10.000723 21 22 23 24 25 21 C 0.000000 22 C 6.829427 0.000000 23 C 4.713160 8.822862 0.000000 24 C 7.815455 2.537919 9.737218 0.000000 25 C 2.086972 7.640467 5.231008 7.968321 0.000000 26 C 8.917531 3.035366 11.051380 1.402877 9.143477 27 C 7.919641 3.766436 9.657661 1.403077 7.714490 28 C 9.954397 4.416508 12.138667 2.424502 9.966850 29 C 9.068091 4.950283 10.879326 2.424609 8.669220 30 C 10.025647 5.215754 12.064659 2.800012 9.754418 31 C 11.255647 6.621429 13.323849 4.229328 10.833246 32 H 4.794825 4.236005 4.840828 5.688540 5.922405 33 H 3.252651 3.763321 6.105228 4.577663 3.887588 34 H 2.649063 4.456840 5.153439 5.924501 4.131686 35 H 6.297635 4.863581 5.741088 4.854748 6.446503 36 H 5.964918 5.804038 4.338237 6.371787 6.410816 37 H 6.875216 4.702628 5.954686 5.379268 7.495094 38 H 3.676757 5.578001 5.087418 5.513401 3.139379 39 H 4.575441 7.201776 3.376996 7.304220 4.136882 40 H 4.611763 8.511836 2.163332 9.949845 5.906652 41 H 5.541813 9.383765 2.145451 9.744811 5.234352 42 H 1.080808 6.889368 4.799786 8.197952 3.146937 43 H 7.558627 1.081069 9.793958 2.946647 8.433477 44 H 3.131877 8.475288 5.779016 8.553485 1.081059 45 H 9.109937 2.745805 11.316192 2.163446 9.561123 46 H 7.254064 4.022267 8.733379 2.146481 6.938851 47 H 10.842967 5.084527 13.140594 3.409980 10.914701 48 H 9.361508 5.891438 11.013600 3.410166 8.730225 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812781 6.127526 8.077198 7.505797 8.383891 33 H 5.690304 4.832196 6.773157 6.067613 6.938389 34 H 6.973433 6.357891 8.186570 7.667415 8.495844 35 H 6.174804 4.652537 7.111896 5.832406 6.968712 36 H 7.656772 6.333039 8.709106 7.565823 8.673107 37 H 6.516045 5.584922 7.613700 6.829633 7.754286 38 H 6.856316 5.120982 7.694551 6.191353 7.408905 39 H 8.699057 6.870086 9.567969 7.933640 9.231419 40 H 11.135132 10.169969 12.358012 11.492373 12.525595 41 H 11.131711 9.360055 12.045602 10.422531 11.726639 42 H 9.235051 8.464906 10.355013 9.672261 10.556914 43 H 2.934248 4.309067 4.265954 5.311103 5.296443 44 H 9.730947 8.148914 10.445528 8.983913 10.106335 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250136 3.316145 0.000000 34 H 9.856613 2.586999 1.779317 0.000000 35 H 8.208814 3.061827 4.260695 4.715314 0.000000 36 H 9.947949 2.505961 4.735146 4.531408 1.776323 37 H 9.061608 2.488038 4.899693 4.856963 1.774671 38 H 8.570439 4.032744 2.550152 3.470677 3.470066 39 H 10.370782 4.283730 4.506146 4.628509 3.475042 40 H 13.874471 4.519463 6.127198 4.670324 6.485318 41 H 12.857263 5.782257 6.574380 6.174249 5.530609 42 H 11.835420 4.719741 3.649635 2.548350 6.702733 43 H 6.631410 5.175814 4.582208 5.222792 5.926080 44 H 11.089787 6.855887 4.776306 5.183149 7.044047 45 H 4.584500 6.847604 5.920700 7.007353 6.632530 46 H 4.601719 5.549497 4.321299 5.839609 3.811120 47 H 2.670963 8.961079 7.676625 9.038006 8.127308 48 H 2.672964 8.032904 6.545589 8.189654 6.060264 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812267 0.000000 39 H 3.088299 4.639656 2.414608 0.000000 40 H 5.007027 6.211945 6.009323 4.953640 0.000000 41 H 4.482190 6.253616 4.750750 2.505188 4.301126 42 H 6.199944 7.012995 4.499765 5.237894 4.202581 43 H 6.851013 5.680482 6.555428 8.257255 9.353652 44 H 7.085199 8.241497 3.659497 4.497565 6.696777 45 H 7.966022 6.713526 7.401183 9.220215 11.194670 46 H 5.503674 4.984920 4.189136 5.838894 9.392132 47 H 9.694882 8.521760 8.734314 10.631877 13.275106 48 H 7.813002 7.251686 6.267120 7.895848 11.816505 41 42 43 44 45 41 H 0.000000 42 H 6.004480 0.000000 43 H 10.426352 7.552412 0.000000 44 H 5.442953 4.163520 9.270924 0.000000 45 H 11.588508 9.305967 2.292157 10.230886 0.000000 46 H 8.328691 7.862787 4.770701 7.345281 4.296478 47 H 13.103763 11.198903 4.726707 11.402245 2.462742 48 H 10.348069 10.056309 6.330310 8.923076 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631488 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4995068584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4451584596 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2254. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2254. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3187 614. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000358 -0.000001381 -0.000000595 2 9 0.000000185 -0.000000222 0.000000305 3 9 -0.000000271 0.000000890 0.000000775 4 8 -0.000000214 0.000000401 0.000000151 5 7 0.000000307 -0.000000213 0.000000759 6 7 0.000000116 -0.000000549 -0.000000439 7 7 0.000000414 0.000000539 0.000001334 8 7 0.000000693 0.000000520 0.000001672 9 7 -0.000000144 -0.000000215 -0.000000988 10 6 -0.000000035 0.000000192 0.000000204 11 6 -0.000000007 -0.000000082 -0.000000282 12 6 0.000000190 -0.000000116 0.000000382 13 6 -0.000000041 0.000000337 0.000000344 14 6 -0.000000323 0.000000312 -0.000000468 15 6 -0.000000111 0.000000274 -0.000000351 16 6 0.000000013 0.000000160 0.000000368 17 6 -0.000000265 0.000000712 0.000000401 18 6 0.000000221 -0.000000683 -0.000000690 19 6 -0.000000071 0.000000339 0.000000491 20 6 -0.000000346 0.000000903 0.000000584 21 6 0.000000289 -0.000000207 0.000000944 22 6 0.000000147 -0.000000317 -0.000000690 23 6 -0.000000169 0.000000716 0.000000687 24 6 -0.000000051 -0.000000504 -0.000000779 25 6 -0.000000243 -0.000000144 0.000001007 26 6 0.000000131 -0.000000691 -0.000000916 27 6 -0.000000069 -0.000000104 -0.000000541 28 6 0.000000107 -0.000000699 -0.000000997 29 6 -0.000000245 -0.000000019 -0.000000585 30 6 -0.000000127 -0.000000345 -0.000000844 31 6 -0.000000101 -0.000000223 -0.000000883 32 1 0.000000011 -0.000000211 -0.000000309 33 1 0.000000210 -0.000000269 0.000000324 34 1 0.000000322 -0.000000398 0.000000367 35 1 -0.000000374 0.000000448 -0.000000548 36 1 -0.000000391 0.000000485 -0.000000427 37 1 -0.000000339 0.000000172 -0.000000867 38 1 -0.000000079 0.000000358 0.000000495 39 1 -0.000000342 0.000000857 0.000000406 40 1 0.000000072 0.000000190 0.000000565 41 1 -0.000000455 0.000001200 0.000000687 42 1 0.000000457 -0.000000347 0.000001112 43 1 0.000000390 -0.000001044 -0.000000732 44 1 0.000000172 0.000000517 0.000001603 45 1 0.000000271 -0.000001017 -0.000000971 46 1 -0.000000159 0.000000136 -0.000000421 47 1 0.000000176 -0.000000897 -0.000001103 48 1 -0.000000283 0.000000238 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001672 RMS 0.000000556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000068 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -2.55D-11 DEPred=-1.61D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 9.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.30603019D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 -0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94198 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00002 0.00002 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00002 -0.00002 -0.00481 D4 3.12487 -0.00000 0.00000 -0.00001 -0.00001 3.12486 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00001 -0.00001 3.00361 D9 0.01504 -0.00000 0.00000 -0.00001 -0.00001 0.01504 D10 -1.01686 -0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00411 -0.00000 0.00000 -0.00001 -0.00001 -0.00412 D21 3.12128 -0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 0.00000 0.00000 0.00001 0.00001 -3.12614 D24 -0.00322 0.00000 0.00000 0.00001 0.00001 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00001 0.00001 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00001 -0.00001 -0.00969 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00001 0.00001 1.88658 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00001 0.00001 -2.23445 D66 0.92455 -0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 0.00000 0.00000 0.00001 0.00001 -0.14731 D68 3.01169 -0.00000 0.00000 -0.00001 -0.00001 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00001 0.00001 0.00369 D86 -3.12476 0.00000 0.00000 0.00001 0.00001 -3.12476 D87 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D88 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95825 0.00000 0.00000 0.00004 0.00004 -2.95820 D90 0.18620 0.00000 0.00000 0.00004 0.00004 0.18625 D91 0.20051 0.00000 0.00000 0.00005 0.00005 0.20056 D92 -2.93823 0.00000 0.00000 0.00005 0.00005 -2.93818 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.831917D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748111 -1.666350 2.622484 2 9 0 -3.555399 -0.966405 1.769298 3 9 0 -6.962337 -0.892116 -1.447330 4 8 0 -0.771060 0.250104 -1.225936 5 7 0 -2.107289 1.983599 0.748220 6 7 0 1.548477 -1.080830 0.259657 7 7 0 -1.831399 2.689223 -0.369672 8 7 0 -3.692636 3.487781 0.625268 9 7 0 8.589018 0.983231 -1.724631 10 6 0 -1.492580 -0.226753 -0.115881 11 6 0 -0.878226 -1.597555 0.293015 12 6 0 -1.353534 0.788756 1.046293 13 6 0 -2.971504 -0.419544 -0.464815 14 6 0 -0.803506 -2.546901 -0.904043 15 6 0 0.481441 -1.427267 0.908642 16 6 0 -3.932299 -0.775421 0.481628 17 6 0 -3.422678 -0.232983 -1.772409 18 6 0 2.645161 -0.978012 1.082927 19 6 0 -5.275447 -0.939933 0.183829 20 6 0 -4.760321 -0.388437 -2.123520 21 6 0 -3.225108 2.461886 1.316270 22 6 0 2.398286 -1.257581 2.404488 23 6 0 -5.667545 -0.739286 -1.133403 24 6 0 3.930255 -0.573916 0.500099 25 6 0 -2.810315 3.580030 -0.396374 26 6 0 5.129170 -0.655879 1.223943 27 6 0 3.962948 -0.088718 -0.816008 28 6 0 6.328593 -0.255242 0.657049 29 6 0 5.157633 0.313144 -1.393416 30 6 0 6.348406 0.233660 -0.657670 31 6 0 7.583535 0.646736 -1.246546 32 1 0 -1.543336 -2.020635 1.053525 33 1 0 -0.298606 1.051326 1.156143 34 1 0 -1.723741 0.385136 1.987497 35 1 0 -0.125569 -2.143520 -1.657493 36 1 0 -1.792201 -2.676840 -1.352156 37 1 0 -0.433342 -3.525588 -0.587623 38 1 0 -0.968635 1.203504 -1.299703 39 1 0 -2.689896 0.035165 -2.525501 40 1 0 -5.988764 -1.212167 0.953032 41 1 0 -5.102124 -0.241734 -3.142309 42 1 0 -3.647409 2.040630 2.217576 43 1 0 3.080206 -1.234538 3.243037 44 1 0 -2.879192 4.322341 -1.179266 45 1 0 5.130937 -1.048439 2.236096 46 1 0 3.033759 -0.031007 -1.373113 47 1 0 7.253819 -0.322670 1.220352 48 1 0 5.177840 0.690836 -2.410771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442752 0.000000 3 F 8.752934 4.686091 0.000000 4 O 4.559717 4.266599 6.299651 0.000000 5 N 4.998830 3.441242 6.054889 2.947508 0.000000 6 N 2.562494 5.323688 8.682361 3.059187 4.795210 7 N 5.880297 4.572853 6.349320 2.794066 1.350446 8 N 7.090428 4.600806 5.845520 4.737627 2.188837 9 N 9.348664 12.786535 15.666476 9.401980 11.023915 10 C 3.819919 2.890711 5.668661 1.407197 2.451569 11 C 2.841854 3.121701 6.367328 2.394272 3.813459 12 C 3.595669 2.907153 6.364131 2.406750 1.443829 13 C 4.992142 2.373026 4.137077 2.422745 2.827263 14 C 3.952124 4.149414 6.400365 2.815654 4.995524 15 C 1.750866 4.153215 7.826036 2.989775 4.285005 16 C 5.223338 1.355221 3.593833 3.736430 3.318723 17 C 6.226163 3.619283 3.615152 2.750106 3.605143 18 C 2.538276 6.238443 9.935472 4.302288 5.609719 19 C 6.538958 2.339440 2.347033 4.867559 4.347736 20 C 7.382441 4.115813 2.357923 4.138550 4.572966 21 C 5.876649 3.473832 5.731815 4.168590 1.341998 22 C 1.713969 5.994548 10.128738 5.049540 5.792122 23 C 7.491780 3.597001 1.341043 4.996301 4.861072 24 C 3.977936 7.602626 11.069883 5.075487 6.561584 25 C 7.021425 5.090713 6.192244 3.991885 2.086369 26 C 4.708571 8.707213 12.385316 6.452552 7.717480 27 C 4.964608 7.998729 10.972961 4.763787 6.602203 28 C 6.082429 9.971767 13.471557 7.362478 8.728392 29 C 6.284086 9.357186 12.179870 5.931393 7.756037 30 C 6.762600 10.267214 13.381586 7.142128 8.748577 31 C 8.187966 11.652183 14.628424 8.364030 9.983905 32 H 2.799622 2.381623 6.073994 3.308868 4.055261 33 H 3.260604 3.879935 7.413525 2.557239 2.075299 34 H 3.274425 2.286754 6.393145 3.354398 2.058640 35 H 4.394225 4.989211 6.953530 2.516413 5.171825 36 H 4.824110 3.972143 5.470338 3.102525 5.121577 37 H 3.893248 4.674583 7.092394 3.844131 5.910813 38 H 5.154302 4.562742 6.351211 0.976446 2.469629 39 H 6.420031 4.494167 4.502894 2.327445 3.853969 40 H 6.955489 2.578363 2.609984 5.840426 5.031969 41 H 8.335924 5.200134 2.599296 4.761566 5.390488 42 H 5.764221 3.041657 5.746415 4.830853 2.129372 43 H 2.451574 6.802577 11.089161 6.083431 6.594742 44 H 7.967123 6.092792 6.628310 4.585794 3.127420 45 H 4.443003 8.699256 12.642759 6.964586 7.987424 46 H 4.885011 7.359804 10.033392 3.818027 5.915155 47 H 6.789381 10.842275 14.475493 8.408988 9.652571 48 H 7.107214 9.822875 12.280793 6.081734 8.045096 6 7 8 9 10 6 N 0.000000 7 N 5.102247 0.000000 8 N 6.962409 2.256502 0.000000 9 N 7.600457 10.645723 12.752796 0.000000 10 C 3.180960 2.946544 4.380332 10.280600 0.000000 11 C 2.481331 4.441189 5.821678 10.017986 1.556832 12 C 3.540595 2.417661 3.596303 10.323283 1.549594 13 C 4.625191 3.312601 4.120133 11.713265 1.531712 14 C 3.005893 5.362752 6.863181 10.067507 2.545410 15 C 1.296058 4.891708 6.454527 8.858748 2.527378 16 C 5.493765 4.140320 4.272348 12.835256 2.571047 17 C 5.436959 3.610973 4.434616 12.073205 2.543502 18 C 1.375158 5.966427 7.766622 6.859905 4.372920 19 C 6.825800 5.033746 4.722797 14.126718 3.861158 20 C 6.779371 4.596363 4.870405 13.425551 3.838605 21 C 6.037747 2.199206 1.322319 12.288494 3.504496 22 C 2.313810 6.415876 7.923599 7.771488 4.749074 23 C 7.357190 5.201343 4.986108 14.372410 4.327629 24 C 2.446966 6.678416 8.638375 5.392420 5.468738 25 C 6.415066 1.323830 1.353053 11.766581 4.038155 26 C 3.732531 7.885356 9.764865 4.832320 6.769553 27 C 2.823298 6.441322 8.571848 4.834790 5.502000 28 C 4.867137 8.735531 10.697488 3.509378 7.859324 29 C 4.207353 7.452542 9.616687 3.511854 6.793299 30 C 5.060503 8.545289 10.632863 2.592412 7.873155 31 C 6.455622 9.673761 11.778253 1.163095 9.187885 32 H 3.327577 4.928614 5.928367 10.927303 2.141986 33 H 2.959982 2.712983 4.211601 9.343091 2.162661 34 H 3.980188 3.297977 3.919007 10.976821 2.202735 35 H 2.758116 5.284292 7.046028 9.258785 2.814122 36 H 4.037985 5.455404 6.747177 11.013835 2.760629 37 H 3.259192 6.373848 7.828246 10.150133 3.496690 38 H 3.739737 1.953633 4.042724 9.569630 1.929140 39 H 5.192914 3.525427 4.780522 11.346987 2.703412 40 H 7.570206 5.852697 5.241101 14.983369 4.725388 41 H 7.517177 5.193810 5.485487 13.818745 4.710446 42 H 6.369787 3.226828 2.152147 12.899195 3.902478 43 H 3.357138 7.250616 8.661663 7.742302 5.762667 44 H 7.132251 2.102471 2.148144 11.956877 4.873164 45 H 4.091623 8.320714 10.051244 5.636787 7.076577 46 H 2.444203 5.663595 7.849827 5.658016 4.701775 47 H 5.835123 9.702622 11.605970 3.487271 8.848401 48 H 4.841721 7.568955 9.783955 3.491764 7.113578 11 12 13 14 15 11 C 0.000000 12 C 2.547121 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069004 0.000000 15 C 1.502228 2.880424 3.850289 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853254 4.482002 17 C 3.549967 3.642854 1.395767 3.601158 4.884311 18 C 3.663611 4.371770 5.852719 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874840 5.822767 20 C 4.729933 4.799968 2.439699 4.669312 6.144041 21 C 4.799372 2.524885 3.396942 5.990150 5.387966 22 C 3.912727 4.484233 6.145718 4.781234 2.437343 23 C 5.070391 5.069189 2.796047 5.194127 6.515619 24 C 4.920590 5.483943 6.970594 5.317216 3.576232 25 C 5.569166 3.463338 4.003406 6.467171 6.132842 26 C 6.151600 6.644093 8.278205 6.580344 4.721846 27 C 5.190711 5.701149 6.951216 5.363720 4.109382 28 C 7.339793 7.762507 9.368959 7.652160 5.968763 29 C 6.551825 6.969482 8.214743 6.629821 5.495022 30 C 7.515408 7.907686 9.344764 7.677374 6.295498 31 C 8.888672 9.227593 10.637524 8.981040 7.706235 32 H 1.095328 2.815805 2.628405 2.157864 2.114900 33 H 2.845614 1.092650 3.454758 4.176905 2.610202 34 H 2.741756 1.088957 2.866750 4.219559 3.051485 35 H 2.160799 4.173320 3.534674 1.090872 2.732494 36 H 2.169515 4.237374 2.696945 1.093255 3.441234 37 H 2.165815 4.704253 4.013086 1.093147 2.734700 38 H 3.223484 2.413267 2.709761 3.774831 3.728332 39 H 3.727191 3.887348 2.128965 3.585339 4.897900 40 H 5.167373 5.049529 3.426718 5.667198 6.473931 41 H 5.610795 5.714737 3.426387 5.366726 6.999421 42 H 4.960715 2.863731 3.701962 6.235201 5.548605 43 H 4.950111 5.345789 7.143919 5.831277 3.498589 44 H 6.420019 4.446005 4.796294 7.181275 6.979341 45 H 6.339332 6.843923 8.563877 6.879207 4.850099 46 H 4.531410 5.076797 6.085980 4.612413 3.697333 47 H 8.283443 8.680558 10.363706 8.624427 6.868944 48 H 7.015919 7.390516 8.451716 6.966324 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747346 0.000000 19 C 1.385567 2.785570 7.971566 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417148 4.103814 6.807893 4.130216 4.723703 22 C 6.633715 7.237395 1.373183 7.994899 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865158 7.703646 1.467805 9.218403 9.079862 25 C 4.582542 4.099699 7.261288 5.181079 4.747029 26 C 9.092609 9.071442 2.508776 10.460333 10.444092 27 C 8.030587 7.448690 2.476562 9.331247 8.825805 28 C 10.275566 10.049380 3.777756 11.633851 11.432992 29 C 9.344925 8.606023 3.756577 10.625774 9.969507 30 C 10.392745 9.845531 4.267535 11.713215 11.222279 31 C 11.731306 11.053830 5.696823 13.035218 12.418190 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576218 5.447886 5.721539 34 H 2.914149 4.171972 4.665160 4.198052 5.169109 35 H 4.575885 3.812386 4.067585 5.600030 4.977793 36 H 3.399731 2.967743 5.339085 4.184387 3.826424 37 H 4.577053 4.602292 4.331057 5.543170 5.560885 38 H 3.984041 2.882581 4.847211 5.034264 4.194023 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638076 1.083792 3.413615 41 H 3.845286 2.167312 8.855233 3.403045 1.084565 42 H 3.320364 4.597804 7.070789 3.958585 5.097455 43 H 7.550589 8.273168 2.218366 8.902948 9.538851 44 H 5.463952 4.625816 7.983090 5.940673 5.159621 45 H 9.235526 9.481425 2.741139 10.607375 10.829536 46 H 7.247080 6.471924 2.660819 8.502536 7.838274 47 H 11.219622 11.088383 4.657047 12.587212 12.470981 48 H 9.670083 8.673515 4.626602 10.893235 10.000719 21 22 23 24 25 21 C 0.000000 22 C 6.829438 0.000000 23 C 4.713161 8.822864 0.000000 24 C 7.815463 2.537918 9.737219 0.000000 25 C 2.086972 7.640474 5.231009 7.968326 0.000000 26 C 8.917564 3.035368 11.051383 1.402877 9.143510 27 C 7.919617 3.766432 9.657658 1.403077 7.714460 28 C 9.954425 4.416509 12.138671 2.424502 9.966878 29 C 9.068067 4.950278 10.879324 2.424609 8.669189 30 C 10.025648 5.215752 12.064660 2.800011 9.754417 31 C 11.255646 6.621426 13.323850 4.229327 10.833242 32 H 4.794829 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763329 6.105228 4.577671 3.887588 34 H 2.649064 4.456849 5.153438 5.924509 4.131686 35 H 6.297632 4.863581 5.741084 4.854747 6.446496 36 H 5.964916 5.804038 4.338232 6.371785 6.410811 37 H 6.875217 4.702626 5.954682 5.379264 7.495091 38 H 3.676753 5.578004 5.087419 5.513405 3.139374 39 H 4.575438 7.201777 3.376996 7.304221 4.136877 40 H 4.611767 8.511838 2.163332 9.949847 5.906656 41 H 5.541811 9.383765 2.145451 9.744812 5.234350 42 H 1.080808 6.889380 4.799785 8.197961 3.146937 43 H 7.558635 1.081069 9.793960 2.946645 8.433482 44 H 3.131877 8.475294 5.779020 8.553489 1.081059 45 H 9.109992 2.745812 11.316197 2.163446 9.561178 46 H 7.254014 4.022261 8.733373 2.146481 6.938790 47 H 10.843010 5.084530 13.140600 3.409980 10.914746 48 H 9.361463 5.891432 11.013596 3.410165 8.730170 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812778 6.127530 8.077195 7.505800 8.383891 33 H 5.690334 4.832175 6.773181 6.067595 6.938391 34 H 6.973458 6.357877 8.186590 7.667402 8.495847 35 H 6.174789 4.652555 7.111885 5.832423 6.968714 36 H 7.656758 6.333054 8.709095 7.565838 8.673109 37 H 6.516021 5.584943 7.613680 6.829653 7.754286 38 H 6.856334 5.120967 7.694566 6.191339 7.408907 39 H 8.699061 6.870083 9.567973 7.933638 9.231420 40 H 11.135138 10.169965 12.358017 11.492369 12.525595 41 H 11.131713 9.360054 12.045605 10.422530 11.726640 42 H 9.235085 8.464885 10.355042 9.672240 10.556917 43 H 2.934253 4.309059 4.265956 5.311094 5.296438 44 H 9.730979 8.148882 10.445555 8.983879 10.106332 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250136 3.316147 0.000000 34 H 9.856614 2.587003 1.779317 0.000000 35 H 8.208818 3.061826 4.260696 4.715316 0.000000 36 H 9.947952 2.505960 4.735146 4.531408 1.776324 37 H 9.061610 2.488038 4.899695 4.856967 1.774671 38 H 8.570439 4.032745 2.550152 3.470676 3.470063 39 H 10.370783 4.283730 4.506147 4.628508 3.475037 40 H 13.874471 4.519463 6.127198 4.670323 6.485315 41 H 12.857264 5.782255 6.574380 6.174248 5.530603 42 H 11.835420 4.719747 3.649636 2.548351 6.702732 43 H 6.631404 5.175815 4.582213 5.222799 5.926081 44 H 11.089782 6.855889 4.776306 5.183149 7.044040 45 H 4.584501 6.847596 5.920748 7.007393 6.632503 46 H 4.601719 5.549503 4.321254 5.839578 3.811159 47 H 2.670963 8.961075 7.676660 9.038035 8.127290 48 H 2.672963 8.032909 6.545555 8.189629 6.060292 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967124 4.812266 0.000000 39 H 3.088295 4.639652 2.414609 0.000000 40 H 5.007024 6.211944 6.009323 4.953640 0.000000 41 H 4.482185 6.253611 4.750751 2.505188 4.301126 42 H 6.199943 7.012998 4.499762 5.237891 4.202583 43 H 6.851014 5.680483 6.555429 8.257255 9.353654 44 H 7.085193 8.241493 3.659492 4.497561 6.696783 45 H 7.965996 6.713483 7.401210 9.220219 11.194678 46 H 5.503704 4.984964 4.189100 5.838887 9.392124 47 H 9.694864 8.521730 8.734336 10.631883 13.275114 48 H 7.813026 7.251721 6.267093 7.895843 11.816498 41 42 43 44 45 41 H 0.000000 42 H 6.004477 0.000000 43 H 10.426353 7.552423 0.000000 44 H 5.442953 4.163520 9.270927 0.000000 45 H 11.588510 9.306022 2.292174 10.230941 0.000000 46 H 8.328688 7.862743 4.770691 7.345216 4.296478 47 H 13.103766 11.198947 4.726712 11.402289 2.462743 48 H 10.348067 10.056270 6.330299 8.923015 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864513 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4988515440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4445031731 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000001 -0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 94. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 94. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3394 2644. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000079 0.000000225 -0.000000429 2 9 0.000000204 -0.000000193 0.000000199 3 9 -0.000000274 0.000000902 0.000000788 4 8 -0.000000031 0.000000303 0.000000246 5 7 0.000000196 0.000000070 0.000001116 6 7 -0.000000280 0.000000335 -0.000000518 7 7 -0.000000137 -0.000000254 0.000000322 8 7 -0.000000029 -0.000000646 0.000001088 9 7 -0.000000262 -0.000000227 -0.000000895 10 6 -0.000000011 0.000000041 0.000000121 11 6 -0.000000128 0.000000054 -0.000000241 12 6 0.000000294 -0.000000357 0.000000436 13 6 -0.000000169 0.000000343 0.000000349 14 6 -0.000000312 0.000000251 -0.000000630 15 6 0.000000274 -0.000001170 -0.000000584 16 6 0.000000049 0.000000160 0.000000421 17 6 -0.000000253 0.000000716 0.000000507 18 6 -0.000000089 -0.000000220 -0.000000549 19 6 0.000000026 0.000000336 0.000000589 20 6 -0.000000297 0.000000916 0.000000595 21 6 0.000000463 0.000000185 0.000001344 22 6 0.000000438 -0.000001608 -0.000000647 23 6 -0.000000259 0.000000706 0.000000581 24 6 0.000000141 -0.000000349 -0.000000559 25 6 0.000000765 0.000001108 0.000002026 26 6 0.000000166 -0.000000769 -0.000000872 27 6 -0.000000212 -0.000000086 -0.000000627 28 6 0.000000024 -0.000000678 -0.000000780 29 6 -0.000000191 -0.000000055 -0.000000802 30 6 -0.000000104 -0.000000342 -0.000000733 31 6 0.000000218 -0.000000177 -0.000001112 32 1 0.000000013 -0.000000111 -0.000000284 33 1 0.000000336 -0.000000315 0.000000349 34 1 0.000000329 -0.000000414 0.000000360 35 1 -0.000000405 0.000000412 -0.000000519 36 1 -0.000000379 0.000000465 -0.000000443 37 1 -0.000000340 0.000000177 -0.000000833 38 1 -0.000000095 0.000000483 0.000000452 39 1 -0.000000357 0.000000857 0.000000407 40 1 0.000000035 0.000000187 0.000000548 41 1 -0.000000468 0.000001203 0.000000677 42 1 0.000000549 -0.000000287 0.000001010 43 1 0.000000393 -0.000001183 -0.000000774 44 1 0.000000184 0.000000485 0.000001524 45 1 0.000000229 -0.000000949 -0.000001032 46 1 -0.000000232 0.000000088 -0.000000455 47 1 0.000000179 -0.000000847 -0.000001124 48 1 -0.000000266 0.000000226 -0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000536 RMS 0.000000113 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= 1.23D-11 DEPred=-2.83D-11 R=-4.34D-01 Trust test=-4.34D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-3.38853953D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960877D-03 Quartic linear search produced a step of -0.56735. Iteration 1 RMS(Cart)= 0.00001151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 -0.00000 0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 -0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 0.00000 -0.00000 0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 -0.00000 0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 -0.00000 0.00000 0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 0.00000 2.59867 R12 2.50168 0.00000 -0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 -0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 -0.00000 0.00000 -0.00000 2.94199 R17 2.92831 -0.00000 -0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 -0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 -0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 -0.00000 0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 -0.00000 0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 -0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 -0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 -0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 -0.00000 0.00000 2.04807 R36 2.62290 0.00000 -0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 -0.00000 0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 -0.00000 0.00000 2.04291 R43 2.61882 0.00000 -0.00000 0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 -0.00000 0.00000 -0.00000 2.05094 R49 2.64938 0.00000 -0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 -0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 0.00000 -0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 -0.00000 0.00000 1.91170 A5 2.26842 -0.00000 -0.00000 0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 -0.00000 0.00000 1.95712 A7 1.78977 -0.00000 -0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 -0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 -0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 0.00000 -0.00000 0.00000 -0.00000 1.88478 A21 1.91841 0.00000 0.00000 -0.00000 0.00000 1.91841 A22 1.90278 0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 0.00000 -0.00000 1.95500 A26 1.90753 0.00000 -0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 -0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 -0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 -0.00000 -0.00000 0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 -0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 -0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 -0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 -0.00000 0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 -0.00000 0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 -0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 -0.00000 0.00000 -0.00000 2.00156 A46 2.07270 0.00000 -0.00000 0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 -0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 0.00000 2.06749 A52 2.12328 0.00000 -0.00000 0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 -0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 -0.00000 0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 0.00000 1.92203 A58 2.11033 0.00000 -0.00000 0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 -0.00000 0.00000 2.25076 A60 2.06930 0.00000 -0.00000 0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 0.00000 2.08622 A62 2.12766 -0.00000 -0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 -0.00000 0.00000 2.08067 A65 2.07634 0.00000 -0.00000 0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 -0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 0.00000 2.09853 A71 2.07661 0.00000 -0.00000 0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 0.00000 2.10711 A73 2.07157 -0.00000 -0.00000 0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 0.00000 2.09019 A76 2.10314 0.00000 -0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 -0.00000 0.00000 0.00000 2.10281 A80 2.08956 0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 -0.00000 0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 0.00000 2.09596 A84 3.14069 -0.00000 -0.00000 0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 D1 0.00527 -0.00000 -0.00001 -0.00000 -0.00001 0.00526 D2 -3.12071 -0.00000 -0.00000 0.00000 -0.00000 -3.12072 D3 -0.00481 0.00000 0.00001 0.00000 0.00001 -0.00480 D4 3.12486 0.00000 0.00001 -0.00000 0.00001 3.12487 D5 -2.84284 0.00000 -0.00000 0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 -0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01687 0.00000 0.00000 -0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 -0.00000 0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 0.00000 3.12965 D13 1.93617 -0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 -0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 -0.00000 0.00000 -2.99060 D19 0.15702 -0.00000 -0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 0.00000 0.00001 0.00000 0.00001 -0.00412 D21 3.12128 0.00000 -0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D23 -3.12614 -0.00000 -0.00000 0.00000 -0.00000 -3.12614 D24 -0.00321 -0.00000 -0.00001 -0.00000 -0.00001 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 -0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 -0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00969 0.00000 0.00001 0.00000 0.00001 -0.00968 D29 3.13964 -0.00000 -0.00000 0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 -0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 -0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 -0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83183 0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 -0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 0.00000 0.00000 -0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 -0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 -0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 -0.00000 0.00000 -1.04855 D58 3.13723 0.00000 0.00000 -0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 -0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 -0.00001 -0.00000 -0.00001 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 0.00000 -1.23761 D65 -2.23445 -0.00000 -0.00001 -0.00000 -0.00001 -2.23446 D66 0.92454 0.00000 0.00000 -0.00000 0.00000 0.92454 D67 -0.14731 -0.00000 -0.00001 -0.00000 -0.00001 -0.14732 D68 3.01168 0.00000 0.00000 -0.00000 0.00000 3.01168 D69 -0.00364 -0.00000 -0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 -0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 -0.00000 0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 -0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 -0.00000 0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 -0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00369 -0.00000 -0.00001 -0.00000 -0.00001 0.00368 D86 -3.12476 -0.00000 -0.00000 0.00000 -0.00000 -3.12476 D87 3.12872 -0.00000 -0.00000 -0.00000 -0.00001 3.12872 D88 0.00028 0.00000 -0.00000 0.00000 0.00000 0.00028 D89 -2.95820 -0.00000 -0.00002 0.00001 -0.00002 -2.95822 D90 0.18625 -0.00000 -0.00002 0.00001 -0.00002 0.18623 D91 0.20056 -0.00000 -0.00003 0.00001 -0.00002 0.20054 D92 -2.93818 -0.00000 -0.00003 0.00001 -0.00002 -2.93820 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 -0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00000 0.00000 -0.00000 0.02616 D103 0.00902 0.00000 -0.00000 0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 -0.00000 0.00000 -0.00000 -3.11828 D105 3.13128 0.00000 0.00000 -0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 -0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 -0.00000 0.00000 -0.00754 D108 3.13730 -0.00000 0.00000 -0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 -0.00000 0.00000 -0.00000 0.00000 3.12314 D112 -0.01171 0.00000 0.00000 -0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D116 0.00011 0.00000 -0.00000 0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 -0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 -0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 0.00000 0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.258829D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666339 2.622484 2 9 0 -3.555398 -0.966409 1.769295 3 9 0 -6.962338 -0.892109 -1.447333 4 8 0 -0.771058 0.250105 -1.225936 5 7 0 -2.107288 1.983595 0.748225 6 7 0 1.548477 -1.080829 0.259655 7 7 0 -1.831401 2.689221 -0.369666 8 7 0 -3.692637 3.487776 0.625279 9 7 0 8.589019 0.983225 -1.724634 10 6 0 -1.492579 -0.226754 -0.115883 11 6 0 -0.878226 -1.597557 0.293012 12 6 0 -1.353533 0.788752 1.046294 13 6 0 -2.971504 -0.419543 -0.464817 14 6 0 -0.803506 -2.546903 -0.904047 15 6 0 0.481441 -1.427269 0.908639 16 6 0 -3.932299 -0.775422 0.481625 17 6 0 -3.422677 -0.232979 -1.772410 18 6 0 2.645159 -0.978009 1.082926 19 6 0 -5.275447 -0.939932 0.183826 20 6 0 -4.760321 -0.388430 -2.123521 21 6 0 -3.225107 2.461880 1.316278 22 6 0 2.398284 -1.257580 2.404487 23 6 0 -5.667545 -0.739280 -1.133405 24 6 0 3.930254 -0.573914 0.500098 25 6 0 -2.810315 3.580031 -0.396362 26 6 0 5.129166 -0.655858 1.223950 27 6 0 3.962950 -0.088736 -0.816017 28 6 0 6.328589 -0.255222 0.657055 29 6 0 5.157636 0.313123 -1.393425 30 6 0 6.348407 0.233658 -0.657672 31 6 0 7.583536 0.646732 -1.246548 32 1 0 -1.543337 -2.020638 1.053521 33 1 0 -0.298605 1.051321 1.156144 34 1 0 -1.723739 0.385129 1.987497 35 1 0 -0.125568 -2.143521 -1.657496 36 1 0 -1.792201 -2.676840 -1.352160 37 1 0 -0.433342 -3.525589 -0.587627 38 1 0 -0.968634 1.203504 -1.299701 39 1 0 -2.689896 0.035170 -2.525502 40 1 0 -5.988764 -1.212167 0.953028 41 1 0 -5.102124 -0.241724 -3.142310 42 1 0 -3.647406 2.040621 2.217583 43 1 0 3.080203 -1.234537 3.243037 44 1 0 -2.879193 4.322344 -1.179252 45 1 0 5.130931 -1.048400 2.236110 46 1 0 3.033764 -0.031040 -1.373127 47 1 0 7.253813 -0.322635 1.220364 48 1 0 5.177846 0.690798 -2.410786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559710 4.266599 6.299652 0.000000 5 N 4.998814 3.441240 6.054887 2.947509 0.000000 6 N 2.562494 5.323687 8.682361 3.059184 4.795207 7 N 5.880283 4.572850 6.349315 2.794067 1.350446 8 N 7.090411 4.600801 5.845516 4.737629 2.188837 9 N 9.348664 12.786535 15.666476 9.401979 11.023918 10 C 3.819913 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595655 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149413 6.400368 2.815656 4.995524 15 C 1.750866 4.153214 7.826036 2.989774 4.285002 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226159 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238441 9.935471 4.302284 5.609713 19 C 6.538954 2.339440 2.347033 4.867560 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876631 3.473829 5.731813 4.168592 1.341998 22 C 1.713969 5.994546 10.128737 5.049536 5.792115 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602625 11.069883 5.075484 6.561581 25 C 7.021410 5.090711 6.192243 3.991888 2.086369 26 C 4.708572 8.707209 12.385315 6.452546 7.717467 27 C 4.964608 7.998732 10.972961 4.763789 6.602212 28 C 6.082430 9.971764 13.471556 7.362473 8.728382 29 C 6.284087 9.357188 12.179871 5.931394 7.756047 30 C 6.762601 10.267214 13.381585 7.142127 8.748577 31 C 8.187967 11.652184 14.628424 8.364029 9.983907 32 H 2.799623 2.381621 6.073995 3.308868 4.055259 33 H 3.260588 3.879935 7.413525 2.557238 2.075300 34 H 3.274409 2.286754 6.393146 3.354398 2.058640 35 H 4.394228 4.989211 6.953533 2.516415 5.171827 36 H 4.824114 3.972143 5.470342 3.102527 5.121578 37 H 3.893256 4.674582 7.092397 3.844133 5.910813 38 H 5.154293 4.562742 6.351210 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390487 42 H 5.764203 3.041654 5.746415 4.830854 2.129372 43 H 2.451574 6.802574 11.089159 6.083428 6.594735 44 H 7.967109 6.092790 6.628307 4.585798 3.127419 45 H 4.443003 8.699250 12.642758 6.964578 7.987403 46 H 4.885011 7.359808 10.033393 3.818033 5.915176 47 H 6.789381 10.842270 14.475491 8.408981 9.652555 48 H 7.107214 9.822880 12.280794 6.081738 8.045114 6 7 8 9 10 6 N 0.000000 7 N 5.102245 0.000000 8 N 6.962406 2.256502 0.000000 9 N 7.600458 10.645728 12.752801 0.000000 10 C 3.180958 2.946543 4.380332 10.280600 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540592 2.417661 3.596303 10.323284 1.549594 13 C 4.625190 3.312598 4.120132 11.713265 1.531712 14 C 3.005894 5.362753 6.863181 10.067506 2.545410 15 C 1.296058 4.891706 6.454524 8.858749 2.527377 16 C 5.493764 4.140316 4.272344 12.835256 2.571047 17 C 5.436958 3.610970 4.434614 12.073205 2.543502 18 C 1.375158 5.966423 7.766617 6.859905 4.372917 19 C 6.825799 5.033742 4.722792 14.126718 3.861158 20 C 6.779371 4.596359 4.870403 13.425551 3.838605 21 C 6.037743 2.199207 1.322319 12.288496 3.504496 22 C 2.313810 6.415871 7.923591 7.771489 4.749072 23 C 7.357189 5.201338 4.986104 14.372410 4.327629 24 C 2.446966 6.678414 8.638371 5.392421 5.468736 25 C 6.415064 1.323831 1.353053 11.766585 4.038157 26 C 3.732532 7.885345 9.764851 4.832320 6.769548 27 C 2.823296 6.441334 8.571860 4.834790 5.502003 28 C 4.867138 8.735522 10.697477 3.509378 7.859321 29 C 4.207352 7.452554 9.616700 3.511855 6.793301 30 C 5.060503 8.545291 10.632864 2.592412 7.873155 31 C 6.455622 9.673765 11.778257 1.163095 9.187885 32 H 3.327577 4.928612 5.928364 10.927303 2.141985 33 H 2.959977 2.712984 4.211601 9.343092 2.162661 34 H 3.980184 3.297977 3.919007 10.976821 2.202735 35 H 2.758117 5.284294 7.046030 9.258783 2.814122 36 H 4.037986 5.455405 6.747178 11.013834 2.760630 37 H 3.259193 6.373848 7.828246 10.150132 3.496690 38 H 3.739735 1.953634 4.042726 9.569630 1.929140 39 H 5.192914 3.525425 4.780522 11.346987 2.703412 40 H 7.570205 5.852693 5.241096 14.983370 4.725388 41 H 7.517177 5.193806 5.485485 13.818744 4.710446 42 H 6.369783 3.226828 2.152147 12.899196 3.902478 43 H 3.357138 7.250611 8.661655 7.742304 5.762665 44 H 7.132250 2.102471 2.148144 11.956882 4.873165 45 H 4.091626 8.320694 10.051219 5.636787 7.076571 46 H 2.444200 5.663619 7.849850 5.658017 4.701781 47 H 5.835125 9.702607 11.605951 3.487271 8.848396 48 H 4.841719 7.568977 9.783979 3.491764 7.113582 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371764 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396942 5.990150 5.387963 22 C 3.912727 4.484227 6.145717 4.781235 2.437344 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483940 6.970593 5.317217 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132841 26 C 6.151601 6.644083 8.278202 6.580350 4.721847 27 C 5.190710 5.701156 6.951218 5.363715 4.109381 28 C 7.339794 7.762499 9.368956 7.652165 5.968763 29 C 6.551824 6.969489 8.214745 6.629815 5.495022 30 C 7.515408 7.907686 9.344763 7.677374 6.295498 31 C 8.888672 9.227594 10.637524 8.981040 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051481 35 H 2.160799 4.173320 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585343 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473931 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701962 6.235200 5.548601 43 H 4.950110 5.345783 7.143917 5.831278 3.498589 44 H 6.420020 4.446006 4.796294 7.181278 6.979340 45 H 6.339335 6.843906 8.563873 6.879218 4.850101 46 H 4.531407 5.076812 6.085984 4.612400 3.697332 47 H 8.283445 8.680546 10.363702 8.624435 6.868945 48 H 7.015917 7.390528 8.451719 6.966315 6.128704 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417147 4.103815 6.807887 4.130214 4.723703 22 C 6.633713 7.237394 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606402 1.388920 1.387978 24 C 7.865156 7.703644 1.467805 9.218402 9.079861 25 C 4.582541 4.099700 7.261283 5.181077 4.747030 26 C 9.092606 9.071440 2.508776 10.460331 10.444090 27 C 8.030589 7.448690 2.476563 9.331249 8.825805 28 C 10.275563 10.049378 3.777757 11.633849 11.432991 29 C 9.344927 8.606023 3.756578 10.625775 9.969508 30 C 10.392744 9.845531 4.267535 11.713215 11.222278 31 C 11.731306 11.053830 5.696823 13.035218 12.418190 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576212 5.447885 5.721538 34 H 2.914149 4.171972 4.665155 4.198053 5.169110 35 H 4.575886 3.812388 4.067587 5.600031 4.977796 36 H 3.399732 2.967747 5.339086 4.184389 3.826428 37 H 4.577053 4.602295 4.331060 5.543171 5.560889 38 H 3.984040 2.882580 4.847207 5.034264 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320363 4.597805 7.070782 3.958584 5.097456 43 H 7.550587 8.273167 2.218366 8.902947 9.538850 44 H 5.463951 4.625816 7.983086 5.940670 5.159620 45 H 9.235522 9.481422 2.741140 10.607372 10.829534 46 H 7.247084 6.471927 2.660819 8.502539 7.838276 47 H 11.219618 11.088380 4.657047 12.587209 12.470978 48 H 9.670087 8.673517 4.626602 10.893238 10.000721 21 22 23 24 25 21 C 0.000000 22 C 6.829429 0.000000 23 C 4.713160 8.822863 0.000000 24 C 7.815459 2.537919 9.737219 0.000000 25 C 2.086972 7.640467 5.231008 7.968323 0.000000 26 C 8.917550 3.035367 11.051382 1.402877 9.143496 27 C 7.919627 3.766434 9.657659 1.403077 7.714472 28 C 9.954413 4.416508 12.138669 2.424502 9.966866 29 C 9.068078 4.950280 10.879325 2.424609 8.669202 30 C 10.025648 5.215753 12.064660 2.800011 9.754418 31 C 11.255647 6.621427 13.323849 4.229328 10.833245 32 H 4.794826 4.236005 4.840828 5.688540 5.922405 33 H 3.252651 3.763322 6.105228 4.577667 3.887588 34 H 2.649063 4.456842 5.153439 5.924505 4.131686 35 H 6.297634 4.863582 5.741086 4.854748 6.446501 36 H 5.964917 5.804039 4.338235 6.371786 6.410815 37 H 6.875216 4.702629 5.954685 5.379266 7.495093 38 H 3.676755 5.578000 5.087419 5.513402 3.139377 39 H 4.575440 7.201775 3.376996 7.304220 4.136880 40 H 4.611765 8.511837 2.163332 9.949846 5.906654 41 H 5.541812 9.383764 2.145451 9.744811 5.234351 42 H 1.080808 6.889371 4.799785 8.197956 3.146937 43 H 7.558627 1.081069 9.793958 2.946646 8.433475 44 H 3.131877 8.475287 5.779018 8.553486 1.081059 45 H 9.109968 2.745809 11.316194 2.163446 9.561154 46 H 7.254034 4.022263 8.733375 2.146481 6.938815 47 H 10.842992 5.084529 13.140597 3.409980 10.914727 48 H 9.361483 5.891435 11.013597 3.410166 8.730194 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812779 6.127529 8.077196 7.505799 8.383892 33 H 5.690321 4.832184 6.773171 6.067603 6.938390 34 H 6.973447 6.357883 8.186582 7.667408 8.495846 35 H 6.174795 4.652549 7.111889 5.832416 6.968714 36 H 7.656764 6.333048 8.709100 7.565832 8.673108 37 H 6.516031 5.584935 7.613688 6.829645 7.754286 38 H 6.856326 5.120972 7.694559 6.191345 7.408906 39 H 8.699059 6.870084 9.567971 7.933638 9.231419 40 H 11.135135 10.169967 12.358015 11.492371 12.525595 41 H 11.131712 9.360054 12.045603 10.422530 11.726639 42 H 9.235070 8.464893 10.355029 9.672249 10.556916 43 H 2.934251 4.309062 4.265955 5.311097 5.296440 44 H 9.730965 8.148895 10.445544 8.983894 10.106334 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250137 3.316145 0.000000 34 H 9.856614 2.587000 1.779317 0.000000 35 H 8.208817 3.061827 4.260696 4.715315 0.000000 36 H 9.947951 2.505960 4.735146 4.531408 1.776324 37 H 9.061609 2.488038 4.899694 4.856964 1.774671 38 H 8.570439 4.032744 2.550152 3.470676 3.470065 39 H 10.370782 4.283731 4.506146 4.628508 3.475040 40 H 13.874471 4.519463 6.127197 4.670323 6.485316 41 H 12.857263 5.782257 6.574380 6.174249 5.530606 42 H 11.835421 4.719743 3.649636 2.548350 6.702733 43 H 6.631406 5.175815 4.582206 5.222792 5.926082 44 H 11.089785 6.855888 4.776306 5.183149 7.044045 45 H 4.584501 6.847599 5.920727 7.007375 6.632514 46 H 4.601720 5.549501 4.321272 5.839591 3.811144 47 H 2.670963 8.961076 7.676646 9.038023 8.127298 48 H 2.672964 8.032908 6.545570 8.189640 6.060281 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812267 0.000000 39 H 3.088299 4.639655 2.414609 0.000000 40 H 5.007025 6.211944 6.009323 4.953640 0.000000 41 H 4.482189 6.253615 4.750751 2.505188 4.301126 42 H 6.199943 7.012996 4.499764 5.237892 4.202581 43 H 6.851014 5.680484 6.555425 8.257254 9.353652 44 H 7.085198 8.241496 3.659495 4.497564 6.696780 45 H 7.966006 6.713500 7.401197 9.220217 11.194674 46 H 5.503693 4.984947 4.189114 5.838889 9.392127 47 H 9.694871 8.521742 8.734326 10.631880 13.275111 48 H 7.813017 7.251707 6.267104 7.895845 11.816501 41 42 43 44 45 41 H 0.000000 42 H 6.004478 0.000000 43 H 10.426352 7.552414 0.000000 44 H 5.442953 4.163520 9.270921 0.000000 45 H 11.588509 9.305998 2.292167 10.230917 0.000000 46 H 8.328689 7.862761 4.770695 7.345243 4.296478 47 H 13.103764 11.198929 4.726710 11.402271 2.462743 48 H 10.348068 10.056287 6.330303 8.923042 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993324146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449840160 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3610 233. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 2 cycles NFock= 2 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000281 -0.000000878 -0.000000604 2 9 0.000000170 -0.000000194 0.000000220 3 9 -0.000000312 0.000000876 0.000000768 4 8 -0.000000163 0.000000346 0.000000195 5 7 0.000000131 -0.000000075 0.000001052 6 7 -0.000000273 -0.000000248 -0.000000494 7 7 0.000000334 0.000000302 0.000000906 8 7 0.000000499 0.000000007 0.000001551 9 7 -0.000000205 -0.000000225 -0.000000947 10 6 -0.000000046 0.000000079 0.000000183 11 6 -0.000000044 -0.000000010 -0.000000214 12 6 0.000000264 -0.000000253 0.000000416 13 6 -0.000000143 0.000000348 0.000000302 14 6 -0.000000311 0.000000311 -0.000000534 15 6 0.000000124 -0.000000168 -0.000000480 16 6 0.000000089 0.000000164 0.000000381 17 6 -0.000000205 0.000000712 0.000000529 18 6 0.000000036 -0.000000516 -0.000000689 19 6 -0.000000002 0.000000330 0.000000571 20 6 -0.000000306 0.000000912 0.000000565 21 6 0.000000314 -0.000000043 0.000001046 22 6 0.000000232 -0.000000821 -0.000000487 23 6 -0.000000201 0.000000717 0.000000648 24 6 0.000000133 -0.000000453 -0.000000663 25 6 0.000000029 0.000000314 0.000001331 26 6 0.000000342 -0.000000658 -0.000000864 27 6 -0.000000099 -0.000000081 -0.000000751 28 6 0.000000067 -0.000000575 -0.000001196 29 6 0.000000119 -0.000000032 -0.000000551 30 6 0.000000028 -0.000000308 -0.000000833 31 6 -0.000000402 -0.000000349 -0.000000778 32 1 0.000000034 -0.000000177 -0.000000324 33 1 0.000000245 -0.000000265 0.000000335 34 1 0.000000331 -0.000000378 0.000000336 35 1 -0.000000398 0.000000423 -0.000000527 36 1 -0.000000373 0.000000479 -0.000000429 37 1 -0.000000342 0.000000178 -0.000000862 38 1 -0.000000083 0.000000418 0.000000459 39 1 -0.000000359 0.000000856 0.000000408 40 1 0.000000049 0.000000185 0.000000555 41 1 -0.000000469 0.000001199 0.000000673 42 1 0.000000524 -0.000000299 0.000001017 43 1 0.000000426 -0.000001101 -0.000000719 44 1 0.000000187 0.000000505 0.000001556 45 1 0.000000223 -0.000000989 -0.000000985 46 1 -0.000000240 0.000000112 -0.000000431 47 1 0.000000088 -0.000000885 -0.000001126 48 1 -0.000000323 0.000000208 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001556 RMS 0.000000544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000048 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -4.32D-11 DEPred=-4.26D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.24203033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 -0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 -0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00527 D2 -3.12072 0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D4 3.12487 -0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84285 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99483 0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 0.00000 0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 -0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00001 0.00001 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00001 0.00001 -2.23445 D66 0.92454 -0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00001 0.00001 -0.14731 D68 3.01168 -0.00000 0.00000 0.00000 0.00000 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00257 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 -0.00000 -0.00000 -3.12476 D87 3.12872 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95822 -0.00000 0.00000 -0.00004 -0.00004 -2.95825 D90 0.18623 -0.00000 0.00000 -0.00004 -0.00004 0.18619 D91 0.20054 -0.00000 0.00000 -0.00004 -0.00004 0.20050 D92 -2.93820 -0.00000 0.00000 -0.00004 -0.00004 -2.93824 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00000 -0.00000 0.02615 D103 0.00902 -0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13129 D106 -0.00707 0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 -0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.450122D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748109 -1.666354 2.622480 2 9 0 -3.555400 -0.966413 1.769292 3 9 0 -6.962335 -0.892108 -1.447339 4 8 0 -0.771058 0.250113 -1.225931 5 7 0 -2.107292 1.983595 0.748235 6 7 0 1.548477 -1.080825 0.259655 7 7 0 -1.831403 2.689226 -0.369654 8 7 0 -3.692644 3.487771 0.625288 9 7 0 8.589020 0.983214 -1.724641 10 6 0 -1.492579 -0.226750 -0.115881 11 6 0 -0.878225 -1.597553 0.293009 12 6 0 -1.353535 0.788752 1.046300 13 6 0 -2.971504 -0.419539 -0.464817 14 6 0 -0.803505 -2.546895 -0.904053 15 6 0 0.481441 -1.427268 0.908637 16 6 0 -3.932299 -0.775422 0.481623 17 6 0 -3.422676 -0.232971 -1.772410 18 6 0 2.645161 -0.978011 1.082926 19 6 0 -5.275447 -0.939933 0.183822 20 6 0 -4.760318 -0.388423 -2.123523 21 6 0 -3.225114 2.461875 1.316286 22 6 0 2.398286 -1.257591 2.404485 23 6 0 -5.667543 -0.739278 -1.133409 24 6 0 3.930256 -0.573914 0.500098 25 6 0 -2.810321 3.580032 -0.396350 26 6 0 5.129162 -0.655824 1.223961 27 6 0 3.962957 -0.088772 -0.816030 28 6 0 6.328586 -0.255190 0.657065 29 6 0 5.157643 0.313084 -1.393440 30 6 0 6.348408 0.233652 -0.657676 31 6 0 7.583537 0.646724 -1.246553 32 1 0 -1.543336 -2.020638 1.053517 33 1 0 -0.298607 1.051323 1.156152 34 1 0 -1.723741 0.385126 1.987501 35 1 0 -0.125567 -2.143510 -1.657500 36 1 0 -1.792200 -2.676831 -1.352167 37 1 0 -0.433341 -3.525583 -0.587636 38 1 0 -0.968634 1.203513 -1.299693 39 1 0 -2.689894 0.035182 -2.525500 40 1 0 -5.988764 -1.212172 0.953022 41 1 0 -5.102121 -0.241714 -3.142312 42 1 0 -3.647414 2.040612 2.217588 43 1 0 3.080206 -1.234559 3.243034 44 1 0 -2.879199 4.322347 -1.179238 45 1 0 5.130924 -1.048334 2.236133 46 1 0 3.033774 -0.031101 -1.373149 47 1 0 7.253805 -0.322576 1.220383 48 1 0 5.177857 0.690731 -2.410812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442751 0.000000 3 F 8.752933 4.686091 0.000000 4 O 4.559713 4.266599 6.299651 0.000000 5 N 4.998824 3.441239 6.054887 2.947510 0.000000 6 N 2.562493 5.323687 8.682360 3.059184 4.795208 7 N 5.880292 4.572850 6.349317 2.794068 1.350446 8 N 7.090422 4.600798 5.845511 4.737627 2.188836 9 N 9.348666 12.786538 15.666474 9.401979 11.023927 10 C 3.819917 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595664 2.907152 6.364132 2.406750 1.443829 13 C 4.992141 2.373025 4.137077 2.422745 2.827262 14 C 3.952125 4.149412 6.400365 2.815655 4.995524 15 C 1.750865 4.153216 7.826036 2.989774 4.285004 16 C 5.223337 1.355221 3.593833 3.736430 3.318721 17 C 6.226162 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238444 9.935472 4.302285 5.609718 19 C 6.538958 2.339440 2.347034 4.867559 4.347734 20 C 7.382440 4.115813 2.357923 4.138550 4.572966 21 C 5.876642 3.473826 5.731810 4.168591 1.341998 22 C 1.713969 5.994549 10.128739 5.049538 5.792122 23 C 7.491780 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602628 11.069883 5.075485 6.561586 25 C 7.021419 5.090709 6.192240 3.991886 2.086369 26 C 4.708572 8.707208 12.385314 6.452542 7.717455 27 C 4.964610 7.998739 10.972963 4.763797 6.602238 28 C 6.082430 9.971763 13.471554 7.362469 8.728373 29 C 6.284089 9.357195 12.179871 5.931401 7.756072 30 C 6.762602 10.267217 13.381584 7.142127 8.748585 31 C 8.187968 11.652186 14.628422 8.364029 9.983915 32 H 2.799622 2.381622 6.073995 3.308868 4.055259 33 H 3.260598 3.879935 7.413526 2.557238 2.075300 34 H 3.274418 2.286754 6.393147 3.354398 2.058640 35 H 4.394225 4.989210 6.953530 2.516415 5.171827 36 H 4.824111 3.972142 5.470338 3.102527 5.121576 37 H 3.893251 4.674581 7.092394 3.844132 5.910813 38 H 5.154298 4.562742 6.351211 0.976446 2.469632 39 H 6.420030 4.494167 4.502894 2.327446 3.853969 40 H 6.955490 2.578363 2.609984 5.840426 5.031967 41 H 8.335923 5.200134 2.599297 4.761566 5.390487 42 H 5.764214 3.041650 5.746411 4.830852 2.129372 43 H 2.451573 6.802579 11.089162 6.083432 6.594746 44 H 7.967118 6.092788 6.628304 4.585796 3.127419 45 H 4.443003 8.699246 12.642757 6.964571 7.987378 46 H 4.885014 7.359820 10.033396 3.818049 5.915220 47 H 6.789381 10.842266 14.475488 8.408975 9.652538 48 H 7.107217 9.822890 12.280795 6.081749 8.045151 6 7 8 9 10 6 N 0.000000 7 N 5.102245 0.000000 8 N 6.962407 2.256502 0.000000 9 N 7.600457 10.645736 12.752814 0.000000 10 C 3.180958 2.946544 4.380329 10.280602 0.000000 11 C 2.481331 4.441188 5.821674 10.017984 1.556831 12 C 3.540593 2.417661 3.596302 10.323290 1.549594 13 C 4.625190 3.312598 4.120127 11.713265 1.531712 14 C 3.005894 5.362753 6.863178 10.067500 2.545410 15 C 1.296058 4.891708 6.454525 8.858748 2.527378 16 C 5.493764 4.140317 4.272340 12.835257 2.571047 17 C 5.436957 3.610971 4.434609 12.073203 2.543502 18 C 1.375158 5.966426 7.766622 6.859905 4.372919 19 C 6.825799 5.033743 4.722788 14.126718 3.861158 20 C 6.779370 4.596360 4.870398 13.425548 3.838605 21 C 6.037744 2.199207 1.322318 12.288508 3.504494 22 C 2.313810 6.415877 7.923600 7.771492 4.749074 23 C 7.357189 5.201340 4.986099 14.372409 4.327629 24 C 2.446966 6.678418 8.638378 5.392420 5.468738 25 C 6.415064 1.323831 1.353053 11.766597 4.038155 26 C 3.732536 7.885331 9.764838 4.832320 6.769545 27 C 2.823293 6.441361 8.571890 4.834790 5.502010 28 C 4.867140 8.735512 10.697468 3.509377 7.859318 29 C 4.207349 7.452580 9.616730 3.511854 6.793308 30 C 5.060503 8.545298 10.632875 2.592412 7.873157 31 C 6.455621 9.673772 11.778269 1.163095 9.187887 32 H 3.327577 4.928612 5.928362 10.927302 2.141985 33 H 2.959979 2.712983 4.211602 9.343100 2.162661 34 H 3.980185 3.297977 3.919007 10.976828 2.202735 35 H 2.758117 5.284295 7.046027 9.258776 2.814122 36 H 4.037985 5.455405 6.747173 11.013828 2.760630 37 H 3.259194 6.373848 7.828242 10.150125 3.496690 38 H 3.739734 1.953635 4.042725 9.569633 1.929140 39 H 5.192913 3.525426 4.780517 11.346984 2.703412 40 H 7.570205 5.852694 5.241092 14.983371 4.725388 41 H 7.517176 5.193807 5.485480 13.818740 4.710446 42 H 6.369784 3.226828 2.152147 12.899209 3.902476 43 H 3.357139 7.250622 8.661669 7.742309 5.762669 44 H 7.132250 2.102471 2.148145 11.956894 4.873164 45 H 4.091632 8.320667 10.051191 5.636785 7.076565 46 H 2.444192 5.663668 7.849899 5.658016 4.701794 47 H 5.835128 9.702586 11.605931 3.487270 8.848391 48 H 4.841714 7.569018 9.784024 3.491764 7.113592 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529638 3.902941 3.069005 0.000000 15 C 1.502228 2.880422 3.850289 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853254 4.482002 17 C 3.549968 3.642854 1.395766 3.601159 4.884311 18 C 3.663611 4.371768 5.852718 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874840 5.822767 20 C 4.729934 4.799968 2.439699 4.669313 6.144041 21 C 4.799369 2.524884 3.396939 5.990148 5.387965 22 C 3.912727 4.484233 6.145719 4.781234 2.437344 23 C 5.070391 5.069189 2.796047 5.194126 6.515619 24 C 4.920591 5.483944 6.970594 5.317216 3.576232 25 C 5.569165 3.463338 4.003404 6.467172 6.132842 26 C 6.151604 6.644074 8.278200 6.580360 4.721850 27 C 5.190706 5.701176 6.951223 5.363699 4.109379 28 C 7.339796 7.762493 9.368954 7.652171 5.968765 29 C 6.551821 6.969507 8.214749 6.629801 5.495020 30 C 7.515407 7.907692 9.344764 7.677370 6.295498 31 C 8.888670 9.227600 10.637524 8.981034 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845614 1.092650 3.454758 4.176905 2.610201 34 H 2.741754 1.088957 2.866751 4.219558 3.051483 35 H 2.160799 4.173320 3.534675 1.090872 2.732494 36 H 2.169515 4.237374 2.696945 1.093255 3.441233 37 H 2.165815 4.704252 4.013086 1.093147 2.734700 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585341 4.897900 40 H 5.167373 5.049530 3.426718 5.667197 6.473932 41 H 5.610795 5.714737 3.426387 5.366727 6.999421 42 H 4.960711 2.863730 3.701958 6.235197 5.548603 43 H 4.950110 5.345791 7.143921 5.831275 3.498589 44 H 6.420018 4.446005 4.796291 7.181275 6.979341 45 H 6.339342 6.843888 8.563869 6.879237 4.850106 46 H 4.531401 5.076846 6.085993 4.612372 3.697327 47 H 8.283448 8.680533 10.363698 8.624446 6.868948 48 H 7.015912 7.390555 8.451726 6.966292 6.128701 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417143 4.103811 6.807892 4.130211 4.723700 22 C 6.633716 7.237395 1.373183 7.994900 8.514924 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865158 7.703644 1.467805 9.218403 9.079861 25 C 4.582538 4.099697 7.261287 5.181075 4.747026 26 C 9.092604 9.071438 2.508777 10.460330 10.444088 27 C 8.030595 7.448693 2.476563 9.331253 8.825806 28 C 10.275562 10.049375 3.777757 11.633847 11.432988 29 C 9.344932 8.606025 3.756578 10.625778 9.969508 30 C 10.392746 9.845530 4.267536 11.713216 11.222277 31 C 11.731307 11.053828 5.696823 13.035218 12.418187 32 H 2.754046 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576216 5.447886 5.721539 34 H 2.914150 4.171972 4.665158 4.198054 5.169110 35 H 4.575885 3.812387 4.067586 5.600029 4.977794 36 H 3.399730 2.967745 5.339085 4.184386 3.826425 37 H 4.577052 4.602293 4.331059 5.543169 5.560886 38 H 3.984041 2.882580 4.847209 5.034264 4.194023 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638076 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084566 42 H 3.320358 4.597800 7.070788 3.958579 5.097451 43 H 7.550591 8.273169 2.218367 8.902950 9.538853 44 H 5.463948 4.625812 7.983090 5.940668 5.159616 45 H 9.235518 9.481419 2.741141 10.607370 10.829532 46 H 7.247093 6.471932 2.660819 8.502545 7.838279 47 H 11.219615 11.088376 4.657048 12.587205 12.470975 48 H 9.670094 8.673519 4.626602 10.893243 10.000721 21 22 23 24 25 21 C 0.000000 22 C 6.829438 0.000000 23 C 4.713157 8.822864 0.000000 24 C 7.815465 2.537920 9.737219 0.000000 25 C 2.086972 7.640475 5.231006 7.968329 0.000000 26 C 8.917539 3.035366 11.051380 1.402877 9.143483 27 C 7.919655 3.766437 9.657661 1.403077 7.714502 28 C 9.954406 4.416508 12.138667 2.424502 9.966856 29 C 9.068105 4.950284 10.879326 2.424610 8.669232 30 C 10.025658 5.215755 12.064659 2.800012 9.754428 31 C 11.255659 6.621430 13.323848 4.229328 10.833255 32 H 4.794825 4.236005 4.840827 5.688540 5.922404 33 H 3.252652 3.763329 6.105228 4.577672 3.887588 34 H 2.649064 4.456849 5.153440 5.924509 4.131686 35 H 6.297632 4.863580 5.741084 4.854746 6.446499 36 H 5.964913 5.804037 4.338231 6.371785 6.410811 37 H 6.875214 4.702626 5.954682 5.379265 7.495091 38 H 3.676754 5.578003 5.087419 5.513403 3.139376 39 H 4.575436 7.201776 3.376996 7.304219 4.136876 40 H 4.611762 8.511840 2.163332 9.949848 5.906651 41 H 5.541808 9.383765 2.145451 9.744810 5.234348 42 H 1.080808 6.889380 4.799780 8.197963 3.146937 43 H 7.558640 1.081069 9.793961 2.946648 8.433488 44 H 3.131877 8.475295 5.779015 8.553491 1.081059 45 H 9.109943 2.745805 11.316193 2.163446 9.561125 46 H 7.254079 4.022268 8.733379 2.146481 6.938866 47 H 10.842975 5.084528 13.140594 3.409980 10.914706 48 H 9.361523 5.891439 11.013600 3.410166 8.730240 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719530 2.451961 2.453131 1.429317 32 H 6.812782 6.127526 8.077198 7.505796 8.383891 33 H 5.690310 4.832209 6.773164 6.067625 6.938398 34 H 6.973439 6.357901 8.186577 7.667425 8.495852 35 H 6.174805 4.652531 7.111895 5.832400 6.968709 36 H 7.656772 6.333034 8.709105 7.565819 8.673104 37 H 6.516045 5.584914 7.613698 6.829625 7.754281 38 H 6.856317 5.120988 7.694552 6.191359 7.408908 39 H 8.699056 6.870085 9.567968 7.933638 9.231417 40 H 11.135135 10.169971 12.358014 11.492375 12.525597 41 H 11.131710 9.360054 12.045600 10.422529 11.726636 42 H 9.235061 8.464919 10.355024 9.672275 10.556927 43 H 2.934248 4.309069 4.265955 5.311105 5.296445 44 H 9.730951 8.148925 10.445533 8.983924 10.106343 45 H 1.085615 3.405967 2.134697 3.876593 3.391148 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877025 1.085311 3.410283 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250145 3.316146 0.000000 34 H 9.856621 2.587000 1.779317 0.000000 35 H 8.208810 3.061826 4.260697 4.715315 0.000000 36 H 9.947945 2.505960 4.735147 4.531407 1.776323 37 H 9.061603 2.488038 4.899695 4.856965 1.774671 38 H 8.570442 4.032744 2.550152 3.470676 3.470065 39 H 10.370779 4.283730 4.506146 4.628508 3.475039 40 H 13.874472 4.519463 6.127198 4.670324 6.485314 41 H 12.857260 5.782257 6.574380 6.174249 5.530604 42 H 11.835433 4.719741 3.649637 2.548351 6.702730 43 H 6.631411 5.175814 4.582217 5.222801 5.926079 44 H 11.089796 6.855886 4.776306 5.183149 7.044042 45 H 4.584500 6.847606 5.920703 7.007358 6.632533 46 H 4.601719 5.549495 4.321315 5.839620 3.811110 47 H 2.670963 8.961080 7.676630 9.038011 8.127309 48 H 2.672963 8.032902 6.545602 8.189664 6.060256 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088297 4.639654 2.414608 0.000000 40 H 5.007022 6.211942 6.009323 4.953640 0.000000 41 H 4.482186 6.253612 4.750751 2.505188 4.301126 42 H 6.199939 7.012993 4.499763 5.237888 4.202577 43 H 6.851012 5.680479 6.555431 8.257256 9.353656 44 H 7.085193 8.241493 3.659493 4.497559 6.696778 45 H 7.966025 6.713530 7.401182 9.220214 11.194672 46 H 5.503667 4.984908 4.189145 5.838893 9.392134 47 H 9.694882 8.521761 8.734314 10.631875 13.275108 48 H 7.812995 7.251676 6.267126 7.895846 11.816507 41 42 43 44 45 41 H 0.000000 42 H 6.004474 0.000000 43 H 10.426354 7.552427 0.000000 44 H 5.442949 4.163520 9.270933 0.000000 45 H 11.588508 9.305974 2.292155 10.230887 0.000000 46 H 8.328690 7.862802 4.770704 7.345295 4.296478 47 H 13.103761 11.198913 4.726707 11.402248 2.462742 48 H 10.348066 10.056324 6.330312 8.923091 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631487 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4990430434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4446946610 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2034. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 1511 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000200 -0.000000521 -0.000000382 2 9 0.000000220 -0.000000228 0.000000377 3 9 -0.000000213 0.000000912 0.000000794 4 8 -0.000000136 0.000000399 0.000000183 5 7 0.000000454 0.000000015 0.000000598 6 7 0.000000281 -0.000000077 -0.000000450 7 7 -0.000000127 0.000000079 0.000001066 8 7 0.000000099 0.000000219 0.000001308 9 7 -0.000000064 -0.000000176 -0.000001016 10 6 -0.000000015 0.000000236 0.000000177 11 6 -0.000000080 -0.000000048 -0.000000382 12 6 0.000000203 -0.000000127 0.000000412 13 6 -0.000000016 0.000000315 0.000000370 14 6 -0.000000335 0.000000268 -0.000000549 15 6 -0.000000022 -0.000000525 -0.000000406 16 6 -0.000000043 0.000000150 0.000000368 17 6 -0.000000344 0.000000712 0.000000309 18 6 0.000000184 -0.000000418 -0.000000520 19 6 -0.000000138 0.000000341 0.000000422 20 6 -0.000000354 0.000000904 0.000000636 21 6 0.000000555 -0.000000235 0.000001224 22 6 0.000000313 -0.000000939 -0.000000941 23 6 -0.000000155 0.000000707 0.000000664 24 6 -0.000000095 -0.000000419 -0.000000774 25 6 0.000000593 0.000000320 0.000001418 26 6 -0.000000114 -0.000000786 -0.000000910 27 6 -0.000000099 -0.000000131 -0.000000401 28 6 0.000000114 -0.000000747 -0.000000789 29 6 -0.000000451 -0.000000052 -0.000000704 30 6 -0.000000108 -0.000000300 -0.000000904 31 6 0.000000002 -0.000000211 -0.000000946 32 1 -0.000000026 -0.000000180 -0.000000247 33 1 0.000000239 -0.000000320 0.000000330 34 1 0.000000323 -0.000000454 0.000000413 35 1 -0.000000372 0.000000447 -0.000000538 36 1 -0.000000398 0.000000474 -0.000000429 37 1 -0.000000330 0.000000169 -0.000000843 38 1 -0.000000075 0.000000375 0.000000493 39 1 -0.000000347 0.000000853 0.000000419 40 1 0.000000079 0.000000192 0.000000576 41 1 -0.000000441 0.000001201 0.000000710 42 1 0.000000418 -0.000000352 0.000001183 43 1 0.000000334 -0.000001096 -0.000000821 44 1 0.000000127 0.000000545 0.000001576 45 1 0.000000288 -0.000000999 -0.000001017 46 1 -0.000000108 0.000000145 -0.000000412 47 1 0.000000243 -0.000000897 -0.000001078 48 1 -0.000000263 0.000000261 -0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001576 RMS 0.000000549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000060 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 4.14D-11 DEPred=-7.45D-12 R=-5.55D+00 Trust test=-5.55D+00 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-4.69047113D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960877D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 -0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 -0.00000 -0.00000 1.88478 A21 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 -0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 -0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00001 -0.00001 0.00526 D2 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00481 0.00000 0.00000 0.00001 0.00001 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 -0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01687 0.00000 0.00000 0.00000 0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99059 0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00001 0.00001 -0.00411 D21 3.12128 0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D25 3.13082 -0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99483 -0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04498 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00001 -0.00001 1.88657 D64 -1.23761 0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23445 -0.00000 0.00000 -0.00001 -0.00001 -2.23446 D66 0.92455 0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14731 -0.00000 0.00000 -0.00001 -0.00001 -0.14732 D68 3.01168 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00257 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 0.00000 0.00000 0.00001 0.00001 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00001 -0.00001 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95825 0.00000 0.00000 0.00006 0.00006 -2.95820 D90 0.18619 0.00000 0.00000 0.00006 0.00006 0.18625 D91 0.20050 0.00000 0.00000 0.00006 0.00006 0.20056 D92 -2.93824 0.00000 0.00000 0.00006 0.00006 -2.93818 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13129 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.730030D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748106 -1.666334 2.622487 2 9 0 -3.555397 -0.966405 1.769298 3 9 0 -6.962339 -0.892112 -1.447328 4 8 0 -0.771059 0.250101 -1.225938 5 7 0 -2.107287 1.983596 0.748220 6 7 0 1.548476 -1.080828 0.259657 7 7 0 -1.831399 2.689220 -0.369674 8 7 0 -3.692634 3.487777 0.625268 9 7 0 8.589017 0.983230 -1.724630 10 6 0 -1.492579 -0.226755 -0.115883 11 6 0 -0.878226 -1.597557 0.293014 12 6 0 -1.353532 0.788753 1.046291 13 6 0 -2.971504 -0.419545 -0.464816 14 6 0 -0.803507 -2.546905 -0.904043 15 6 0 0.481441 -1.427268 0.908641 16 6 0 -3.932298 -0.775421 0.481627 17 6 0 -3.422679 -0.232983 -1.772410 18 6 0 2.645159 -0.978009 1.082927 19 6 0 -5.275447 -0.939932 0.183830 20 6 0 -4.760322 -0.388435 -2.123519 21 6 0 -3.225105 2.461883 1.316271 22 6 0 2.398284 -1.257579 2.404488 23 6 0 -5.667545 -0.739283 -1.133402 24 6 0 3.930254 -0.573913 0.500099 25 6 0 -2.810311 3.580031 -0.396371 26 6 0 5.129168 -0.655880 1.223943 27 6 0 3.962946 -0.088714 -0.816008 28 6 0 6.328592 -0.255242 0.657049 29 6 0 5.157632 0.313147 -1.393415 30 6 0 6.348406 0.233661 -0.657669 31 6 0 7.583535 0.646736 -1.246545 32 1 0 -1.543337 -2.020636 1.053524 33 1 0 -0.298603 1.051323 1.156140 34 1 0 -1.723738 0.385133 1.987495 35 1 0 -0.125569 -2.143525 -1.657493 36 1 0 -1.792202 -2.676844 -1.352155 37 1 0 -0.433342 -3.525591 -0.587621 38 1 0 -0.968633 1.203501 -1.299705 39 1 0 -2.689897 0.035164 -2.525502 40 1 0 -5.988763 -1.212165 0.953033 41 1 0 -5.102126 -0.241732 -3.142308 42 1 0 -3.647405 2.040627 2.217576 43 1 0 3.080205 -1.234535 3.243037 44 1 0 -2.879189 4.322342 -1.179263 45 1 0 5.130935 -1.048441 2.236095 46 1 0 3.033757 -0.031001 -1.373112 47 1 0 7.253818 -0.322673 1.220352 48 1 0 5.177839 0.690840 -2.410770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442744 0.000000 3 F 8.752930 4.686091 0.000000 4 O 4.559710 4.266599 6.299652 0.000000 5 N 4.998814 3.441240 6.054887 2.947509 0.000000 6 N 2.562494 5.323686 8.682360 3.059184 4.795205 7 N 5.880282 4.572851 6.349317 2.794067 1.350446 8 N 7.090411 4.600802 5.845516 4.737628 2.188837 9 N 9.348663 12.786533 15.666476 9.401978 11.023912 10 C 3.819912 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595654 2.907152 6.364131 2.406750 1.443829 13 C 4.992136 2.373026 4.137077 2.422745 2.827263 14 C 3.952129 4.149414 6.400368 2.815655 4.995524 15 C 1.750866 4.153214 7.826035 2.989774 4.285001 16 C 5.223332 1.355221 3.593833 3.736430 3.318722 17 C 6.226159 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238440 9.935471 4.302285 5.609712 19 C 6.538953 2.339440 2.347033 4.867560 4.347734 20 C 7.382437 4.115813 2.357923 4.138551 4.572966 21 C 5.876631 3.473829 5.731813 4.168591 1.341998 22 C 1.713969 5.994545 10.128737 5.049538 5.792116 23 C 7.491776 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602624 11.069882 5.075485 6.561579 25 C 7.021409 5.090713 6.192246 3.991887 2.086369 26 C 4.708572 8.707211 12.385315 6.452549 7.717475 27 C 4.964607 7.998727 10.972961 4.763784 6.602197 28 C 6.082429 9.971765 13.471557 7.362476 8.728388 29 C 6.284085 9.357184 12.179871 5.931391 7.756033 30 C 6.762600 10.267212 13.381586 7.142127 8.748573 31 C 8.187965 11.652181 14.628424 8.364028 9.983902 32 H 2.799622 2.381622 6.073994 3.308868 4.055259 33 H 3.260588 3.879935 7.413525 2.557238 2.075299 34 H 3.274408 2.286754 6.393145 3.354398 2.058640 35 H 4.394229 4.989211 6.953532 2.516414 5.171826 36 H 4.824114 3.972144 5.470342 3.102527 5.121578 37 H 3.893257 4.674583 7.092398 3.844132 5.910813 38 H 5.154292 4.562742 6.351212 0.976446 2.469630 39 H 6.420028 4.494167 4.502894 2.327446 3.853969 40 H 6.955484 2.578363 2.609984 5.840426 5.031968 41 H 8.335920 5.200134 2.599296 4.761567 5.390487 42 H 5.764203 3.041654 5.746413 4.830853 2.129372 43 H 2.451574 6.802574 11.089159 6.083429 6.594736 44 H 7.967108 6.092792 6.628311 4.585797 3.127420 45 H 4.443003 8.699253 12.642758 6.964583 7.987420 46 H 4.885010 7.359801 10.033392 3.818023 5.915149 47 H 6.789381 10.842272 14.475492 8.408986 9.652567 48 H 7.107213 9.822874 12.280793 6.081732 8.045091 6 7 8 9 10 6 N 0.000000 7 N 5.102242 0.000000 8 N 6.962404 2.256502 0.000000 9 N 7.600458 10.645721 12.752794 0.000000 10 C 3.180957 2.946543 4.380331 10.280599 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540590 2.417661 3.596303 10.323280 1.549593 13 C 4.625190 3.312599 4.120131 11.713265 1.531712 14 C 3.005894 5.362753 6.863180 10.067509 2.545410 15 C 1.296058 4.891706 6.454523 8.858748 2.527377 16 C 5.493763 4.140317 4.272345 12.835255 2.571047 17 C 5.436958 3.610971 4.434613 12.073206 2.543502 18 C 1.375158 5.966421 7.766616 6.859904 4.372917 19 C 6.825799 5.033744 4.722793 14.126718 3.861158 20 C 6.779371 4.596360 4.870402 13.425552 3.838605 21 C 6.037741 2.199207 1.322319 12.288490 3.504495 22 C 2.313810 6.415872 7.923593 7.771488 4.749072 23 C 7.357189 5.201340 4.986104 14.372411 4.327629 24 C 2.446966 6.678412 8.638369 5.392420 5.468736 25 C 6.415061 1.323830 1.353053 11.766577 4.038157 26 C 3.732531 7.885353 9.764861 4.832320 6.769551 27 C 2.823298 6.441317 8.571842 4.834790 5.501998 28 C 4.867137 8.735529 10.697485 3.509378 7.859323 29 C 4.207353 7.452538 9.616682 3.511854 6.793297 30 C 5.060503 8.545286 10.632859 2.592412 7.873154 31 C 6.455622 9.673759 11.778250 1.163095 9.187884 32 H 3.327578 4.928612 5.928364 10.927303 2.141985 33 H 2.959975 2.712983 4.211601 9.343087 2.162661 34 H 3.980182 3.297977 3.919007 10.976817 2.202735 35 H 2.758118 5.284293 7.046028 9.258787 2.814122 36 H 4.037986 5.455405 6.747178 11.013837 2.760630 37 H 3.259194 6.373848 7.828245 10.150134 3.496690 38 H 3.739733 1.953633 4.042725 9.569627 1.929140 39 H 5.192914 3.525426 4.780520 11.346988 2.703412 40 H 7.570205 5.852695 5.241097 14.983368 4.725387 41 H 7.517177 5.193807 5.485484 13.818746 4.710446 42 H 6.369781 3.226828 2.152147 12.899191 3.902477 43 H 3.357138 7.250612 8.661657 7.742301 5.762666 44 H 7.132247 2.102471 2.148144 11.956874 4.873166 45 H 4.091622 8.320711 10.051240 5.636787 7.076575 46 H 2.444204 5.663588 7.849820 5.658016 4.701772 47 H 5.835123 9.702620 11.605967 3.487271 8.848400 48 H 4.841721 7.568950 9.783951 3.491764 7.113576 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482001 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371764 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396942 5.990150 5.387963 22 C 3.912726 4.484228 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920590 5.483938 6.970592 5.317217 3.576232 25 C 5.569167 3.463338 4.003408 6.467174 6.132840 26 C 6.151599 6.644089 8.278204 6.580344 4.721846 27 C 5.190712 5.701144 6.951215 5.363724 4.109382 28 C 7.339793 7.762503 9.368958 7.652160 5.968762 29 C 6.551826 6.969478 8.214742 6.629824 5.495023 30 C 7.515408 7.907683 9.344763 7.677376 6.295498 31 C 8.888672 9.227590 10.637523 8.981042 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610198 34 H 2.741754 1.088957 2.866750 4.219558 3.051481 35 H 2.160799 4.173319 3.534675 1.090872 2.732495 36 H 2.169515 4.237375 2.696948 1.093255 3.441234 37 H 2.165815 4.704252 4.013088 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774832 3.728330 39 H 3.727192 3.887348 2.128965 3.585342 4.897901 40 H 5.167373 5.049529 3.426718 5.667199 6.473931 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863731 3.701961 6.235200 5.548601 43 H 4.950111 5.345784 7.143918 5.831278 3.498589 44 H 6.420020 4.446006 4.796295 7.181278 6.979340 45 H 6.339331 6.843919 8.563875 6.879205 4.850098 46 H 4.531411 5.076791 6.085979 4.612417 3.697334 47 H 8.283443 8.680555 10.363705 8.624427 6.868944 48 H 7.015920 7.390512 8.451715 6.966328 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417146 4.103814 6.807886 4.130214 4.723702 22 C 6.633713 7.237395 1.373183 7.994897 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865156 7.703645 1.467805 9.218402 9.079862 25 C 4.582543 4.099702 7.261281 5.181080 4.747031 26 C 9.092607 9.071442 2.508775 10.460332 10.444091 27 C 8.030586 7.448689 2.476562 9.331246 8.825805 28 C 10.275565 10.049380 3.777756 11.633850 11.432992 29 C 9.344924 8.606023 3.756577 10.625773 9.969508 30 C 10.392743 9.845531 4.267535 11.713214 11.222279 31 C 11.731305 11.053830 5.696823 13.035217 12.418191 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576211 5.447885 5.721538 34 H 2.914149 4.171972 4.665154 4.198053 5.169109 35 H 4.575886 3.812388 4.067587 5.600031 4.977796 36 H 3.399733 2.967747 5.339086 4.184389 3.826428 37 H 4.577054 4.602295 4.331059 5.543172 5.560889 38 H 3.984041 2.882582 4.847206 5.034265 4.194024 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320362 4.597803 7.070782 3.958582 5.097454 43 H 7.550587 8.273167 2.218365 8.902946 9.538850 44 H 5.463953 4.625818 7.983084 5.940673 5.159623 45 H 9.235524 9.481424 2.741139 10.607373 10.829535 46 H 7.247079 6.471924 2.660819 8.502535 7.838274 47 H 11.219621 11.088383 4.657047 12.587210 12.470980 48 H 9.670082 8.673515 4.626602 10.893235 10.000720 21 22 23 24 25 21 C 0.000000 22 C 6.829431 0.000000 23 C 4.713160 8.822862 0.000000 24 C 7.815457 2.537918 9.737218 0.000000 25 C 2.086972 7.640468 5.231011 7.968320 0.000000 26 C 8.917559 3.035368 11.051382 1.402877 9.143505 27 C 7.919611 3.766432 9.657658 1.403077 7.714454 28 C 9.954420 4.416508 12.138670 2.424502 9.966873 29 C 9.068062 4.950278 10.879324 2.424609 8.669184 30 C 10.025643 5.215751 12.064660 2.800011 9.754412 31 C 11.255642 6.621426 13.323850 4.229327 10.833238 32 H 4.794827 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763323 6.105228 4.577665 3.887587 34 H 2.649064 4.456843 5.153438 5.924503 4.131687 35 H 6.297633 4.863582 5.741085 4.854749 6.446499 36 H 5.964917 5.804038 4.338235 6.371787 6.410816 37 H 6.875216 4.702627 5.954685 5.379266 7.495093 38 H 3.676754 5.578000 5.087420 5.513401 3.139377 39 H 4.575438 7.201776 3.376996 7.304221 4.136881 40 H 4.611765 8.511836 2.163332 9.949845 5.906656 41 H 5.541811 9.383765 2.145451 9.744812 5.234353 42 H 1.080808 6.889373 4.799783 8.197955 3.146937 43 H 7.558629 1.081069 9.793958 2.946644 8.433476 44 H 3.131877 8.475288 5.779021 8.553483 1.081059 45 H 9.109987 2.745811 11.316195 2.163445 9.561173 46 H 7.254007 4.022261 8.733372 2.146481 6.938783 47 H 10.843006 5.084529 13.140599 3.409980 10.914741 48 H 9.361458 5.891432 11.013596 3.410165 8.730165 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127530 8.077195 7.505801 8.383892 33 H 5.690329 4.832169 6.773177 6.067589 6.938386 34 H 6.973453 6.357872 8.186586 7.667398 8.495842 35 H 6.174790 4.652559 7.111885 5.832426 6.968717 36 H 7.656758 6.333057 8.709096 7.565841 8.673110 37 H 6.516021 5.584947 7.613681 6.829656 7.754288 38 H 6.856331 5.120962 7.694563 6.191335 7.408904 39 H 8.699061 6.870083 9.567973 7.933638 9.231420 40 H 11.135136 10.169964 12.358015 11.492368 12.525594 41 H 11.131713 9.360055 12.045605 10.422531 11.726641 42 H 9.235080 8.464879 10.355037 9.672235 10.556912 43 H 2.934252 4.309058 4.265955 5.311093 5.296437 44 H 9.730974 8.148876 10.445551 8.983874 10.106328 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250132 3.316146 0.000000 34 H 9.856610 2.587001 1.779317 0.000000 35 H 8.208820 3.061827 4.260695 4.715315 0.000000 36 H 9.947953 2.505960 4.735146 4.531408 1.776324 37 H 9.061611 2.488039 4.899693 4.856965 1.774671 38 H 8.570436 4.032744 2.550151 3.470676 3.470064 39 H 10.370784 4.283730 4.506146 4.628508 3.475040 40 H 13.874470 4.519462 6.127197 4.670323 6.485316 41 H 12.857265 5.782256 6.574380 6.174249 5.530606 42 H 11.835416 4.719743 3.649636 2.548351 6.702732 43 H 6.631403 5.175815 4.582208 5.222793 5.926082 44 H 11.089778 6.855889 4.776305 5.183149 7.044044 45 H 4.584501 6.847594 5.920743 7.007388 6.632502 46 H 4.601719 5.549505 4.321246 5.839573 3.811164 47 H 2.670963 8.961074 7.676656 9.038031 8.127290 48 H 2.672963 8.032910 6.545550 8.189625 6.060297 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967127 4.812266 0.000000 39 H 3.088299 4.639655 2.414610 0.000000 40 H 5.007026 6.211945 6.009324 4.953640 0.000000 41 H 4.482189 6.253615 4.750752 2.505188 4.301126 42 H 6.199943 7.012996 4.499763 5.237890 4.202580 43 H 6.851014 5.680483 6.555425 8.257255 9.353651 44 H 7.085199 8.241496 3.659494 4.497564 6.696783 45 H 7.965995 6.713481 7.401206 9.220219 11.194675 46 H 5.503709 4.984970 4.189094 5.838887 9.392123 47 H 9.694864 8.521730 8.734334 10.631883 13.275112 48 H 7.813030 7.251725 6.267089 7.895844 11.816497 41 42 43 44 45 41 H 0.000000 42 H 6.004476 0.000000 43 H 10.426352 7.552416 0.000000 44 H 5.442955 4.163520 9.270921 0.000000 45 H 11.588509 9.306017 2.292173 10.230937 0.000000 46 H 8.328689 7.862736 4.770690 7.345209 4.296477 47 H 13.103766 11.198942 4.726711 11.402286 2.462743 48 H 10.348069 10.056264 6.330298 8.923010 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4994814667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4451330566 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 0.000003 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 549. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000385 -0.000001136 -0.000000615 2 9 0.000000183 -0.000000207 0.000000232 3 9 -0.000000268 0.000000893 0.000000790 4 8 -0.000000167 0.000000358 0.000000211 5 7 0.000000154 -0.000000033 0.000000820 6 7 -0.000000111 -0.000000370 -0.000000553 7 7 0.000000366 0.000000408 0.000001131 8 7 0.000000559 0.000000230 0.000001706 9 7 -0.000000192 -0.000000208 -0.000000930 10 6 -0.000000010 0.000000065 0.000000140 11 6 -0.000000128 0.000000013 -0.000000256 12 6 0.000000172 -0.000000126 0.000000429 13 6 -0.000000100 0.000000339 0.000000276 14 6 -0.000000263 0.000000290 -0.000000540 15 6 0.000000012 0.000000044 -0.000000418 16 6 0.000000025 0.000000159 0.000000356 17 6 -0.000000214 0.000000712 0.000000542 18 6 0.000000018 -0.000000633 -0.000000708 19 6 0.000000054 0.000000339 0.000000608 20 6 -0.000000296 0.000000899 0.000000605 21 6 0.000000284 -0.000000197 0.000001087 22 6 0.000000225 -0.000000556 -0.000000481 23 6 -0.000000279 0.000000723 0.000000573 24 6 0.000000128 -0.000000485 -0.000000657 25 6 -0.000000014 0.000000057 0.000001132 26 6 0.000000204 -0.000000691 -0.000000900 27 6 -0.000000148 -0.000000115 -0.000000615 28 6 0.000000077 -0.000000635 -0.000000979 29 6 -0.000000057 -0.000000018 -0.000000640 30 6 -0.000000031 -0.000000317 -0.000000804 31 6 -0.000000144 -0.000000292 -0.000000928 32 1 0.000000031 -0.000000185 -0.000000315 33 1 0.000000286 -0.000000302 0.000000342 34 1 0.000000329 -0.000000381 0.000000341 35 1 -0.000000404 0.000000426 -0.000000518 36 1 -0.000000384 0.000000492 -0.000000426 37 1 -0.000000350 0.000000181 -0.000000842 38 1 -0.000000102 0.000000402 0.000000450 39 1 -0.000000347 0.000000855 0.000000416 40 1 0.000000035 0.000000188 0.000000542 41 1 -0.000000472 0.000001199 0.000000676 42 1 0.000000510 -0.000000300 0.000001023 43 1 0.000000377 -0.000001089 -0.000000717 44 1 0.000000190 0.000000515 0.000001562 45 1 0.000000250 -0.000000959 -0.000001012 46 1 -0.000000227 0.000000099 -0.000000439 47 1 0.000000132 -0.000000866 -0.000001147 48 1 -0.000000278 0.000000215 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001706 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000046 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -2.05D-11 DEPred=-1.73D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-5.93740037D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 -0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 -0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00001 0.00001 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00001 -0.00001 -0.00481 D4 3.12487 -0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84284 -0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 -0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00411 -0.00000 0.00000 -0.00001 -0.00001 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12614 D24 -0.00322 0.00000 0.00000 0.00001 0.00001 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00001 -0.00001 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 0.00000 0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 -0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00001 0.00001 1.88658 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00001 0.00001 -2.23445 D66 0.92454 -0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01169 -0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00113 0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00001 0.00001 0.00369 D86 -3.12476 0.00000 0.00000 -0.00000 -0.00000 -3.12476 D87 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95820 -0.00000 0.00000 -0.00005 -0.00005 -2.95825 D90 0.18625 -0.00000 0.00000 -0.00005 -0.00005 0.18620 D91 0.20056 -0.00000 0.00000 -0.00005 -0.00005 0.20051 D92 -2.93818 -0.00000 0.00000 -0.00005 -0.00005 -2.93823 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.674461D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748109 -1.666352 2.622480 2 9 0 -3.555400 -0.966413 1.769293 3 9 0 -6.962336 -0.892108 -1.447338 4 8 0 -0.771059 0.250112 -1.225933 5 7 0 -2.107291 1.983595 0.748233 6 7 0 1.548478 -1.080828 0.259654 7 7 0 -1.831404 2.689225 -0.369657 8 7 0 -3.692640 3.487776 0.625290 9 7 0 8.589021 0.983216 -1.724638 10 6 0 -1.492579 -0.226751 -0.115882 11 6 0 -0.878225 -1.597554 0.293009 12 6 0 -1.353535 0.788752 1.046298 13 6 0 -2.971504 -0.419541 -0.464817 14 6 0 -0.803505 -2.546896 -0.904053 15 6 0 0.481441 -1.427269 0.908637 16 6 0 -3.932299 -0.775423 0.481623 17 6 0 -3.422677 -0.232973 -1.772410 18 6 0 2.645160 -0.978011 1.082925 19 6 0 -5.275447 -0.939933 0.183822 20 6 0 -4.760319 -0.388425 -2.123523 21 6 0 -3.225110 2.461878 1.316287 22 6 0 2.398284 -1.257585 2.404486 23 6 0 -5.667544 -0.739279 -1.133408 24 6 0 3.930256 -0.573915 0.500098 25 6 0 -2.810320 3.580032 -0.396352 26 6 0 5.129163 -0.655831 1.223959 27 6 0 3.962956 -0.088767 -0.816028 28 6 0 6.328587 -0.255196 0.657063 29 6 0 5.157642 0.313091 -1.393437 30 6 0 6.348408 0.233653 -0.657674 31 6 0 7.583537 0.646725 -1.246552 32 1 0 -1.543336 -2.020639 1.053516 33 1 0 -0.298607 1.051322 1.156150 34 1 0 -1.723741 0.385126 1.987500 35 1 0 -0.125567 -2.143512 -1.657501 36 1 0 -1.792200 -2.676833 -1.352167 37 1 0 -0.433341 -3.525584 -0.587636 38 1 0 -0.968636 1.203511 -1.299696 39 1 0 -2.689894 0.035178 -2.525501 40 1 0 -5.988764 -1.212171 0.953023 41 1 0 -5.102122 -0.241717 -3.142311 42 1 0 -3.647409 2.040617 2.217591 43 1 0 3.080204 -1.234547 3.243035 44 1 0 -2.879199 4.322347 -1.179240 45 1 0 5.130925 -1.048347 2.236129 46 1 0 3.033773 -0.031091 -1.373145 47 1 0 7.253807 -0.322587 1.220381 48 1 0 5.177855 0.690743 -2.410807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442750 0.000000 3 F 8.752933 4.686091 0.000000 4 O 4.559713 4.266599 6.299651 0.000000 5 N 4.998822 3.441240 6.054887 2.947510 0.000000 6 N 2.562493 5.323689 8.682361 3.059186 4.795211 7 N 5.880290 4.572850 6.349315 2.794067 1.350446 8 N 7.090419 4.600802 5.845518 4.737630 2.188836 9 N 9.348665 12.786538 15.666475 9.401981 11.023926 10 C 3.819916 2.890711 5.668661 1.407197 2.451570 11 C 2.841854 3.121701 6.367328 2.394272 3.813458 12 C 3.595662 2.907152 6.364131 2.406750 1.443829 13 C 4.992140 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149413 6.400367 2.815655 4.995524 15 C 1.750866 4.153216 7.826036 2.989774 4.285004 16 C 5.223336 1.355221 3.593833 3.736430 3.318721 17 C 6.226161 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238444 9.935472 4.302286 5.609717 19 C 6.538957 2.339440 2.347033 4.867559 4.347734 20 C 7.382440 4.115813 2.357923 4.138550 4.572966 21 C 5.876639 3.473829 5.731815 4.168592 1.341998 22 C 1.713969 5.994548 10.128738 5.049537 5.792118 23 C 7.491779 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602628 11.069883 5.075486 6.561585 25 C 7.021418 5.090710 6.192241 3.991887 2.086369 26 C 4.708572 8.707208 12.385314 6.452543 7.717458 27 C 4.964610 7.998738 10.972963 4.763796 6.602234 28 C 6.082430 9.971764 13.471555 7.362471 8.728375 29 C 6.284088 9.357194 12.179872 5.931401 7.756068 30 C 6.762602 10.267217 13.381586 7.142128 8.748584 31 C 8.187968 11.652187 14.628423 8.364030 9.983915 32 H 2.799622 2.381623 6.073995 3.308868 4.055260 33 H 3.260596 3.879935 7.413525 2.557238 2.075300 34 H 3.274416 2.286754 6.393146 3.354398 2.058640 35 H 4.394226 4.989211 6.953532 2.516415 5.171827 36 H 4.824112 3.972143 5.470340 3.102526 5.121577 37 H 3.893252 4.674582 7.092395 3.844132 5.910813 38 H 5.154298 4.562741 6.351209 0.976446 2.469632 39 H 6.420029 4.494167 4.502894 2.327446 3.853970 40 H 6.955489 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599297 4.761566 5.390487 42 H 5.764211 3.041655 5.746418 4.830855 2.129372 43 H 2.451573 6.802576 11.089160 6.083429 6.594739 44 H 7.967116 6.092789 6.628304 4.585797 3.127419 45 H 4.443003 8.699246 12.642757 6.964573 7.987383 46 H 4.885013 7.359819 10.033397 3.818048 5.915213 47 H 6.789381 10.842267 14.475489 8.408977 9.652541 48 H 7.107216 9.822889 12.280796 6.081748 8.045145 6 7 8 9 10 6 N 0.000000 7 N 5.102248 0.000000 8 N 6.962409 2.256502 0.000000 9 N 7.600457 10.645736 12.752811 0.000000 10 C 3.180959 2.946543 4.380332 10.280602 0.000000 11 C 2.481331 4.441188 5.821677 10.017985 1.556832 12 C 3.540595 2.417661 3.596303 10.323290 1.549594 13 C 4.625191 3.312598 4.120133 11.713267 1.531712 14 C 3.005893 5.362753 6.863182 10.067502 2.545410 15 C 1.296058 4.891708 6.454526 8.858748 2.527378 16 C 5.493765 4.140316 4.272345 12.835258 2.571047 17 C 5.436958 3.610970 4.434616 12.073205 2.543502 18 C 1.375158 5.966426 7.766620 6.859905 4.372919 19 C 6.825800 5.033742 4.722794 14.126719 3.861158 20 C 6.779371 4.596359 4.870405 13.425550 3.838605 21 C 6.037746 2.199207 1.322319 12.288505 3.504496 22 C 2.313810 6.415874 7.923594 7.771491 4.749073 23 C 7.357190 5.201338 4.986106 14.372410 4.327629 24 C 2.446966 6.678419 8.638376 5.392421 5.468738 25 C 6.415067 1.323830 1.353053 11.766596 4.038156 26 C 3.732535 7.885335 9.764839 4.832320 6.769546 27 C 2.823293 6.441358 8.571885 4.834790 5.502010 28 C 4.867139 8.735515 10.697469 3.509377 7.859319 29 C 4.207350 7.452577 9.616724 3.511855 6.793307 30 C 5.060503 8.545298 10.632872 2.592412 7.873157 31 C 6.455621 9.673773 11.778266 1.163095 9.187887 32 H 3.327577 4.928612 5.928365 10.927303 2.141985 33 H 2.959981 2.712984 4.211601 9.343099 2.162661 34 H 3.980187 3.297977 3.919007 10.976827 2.202735 35 H 2.758116 5.284294 7.046031 9.258778 2.814123 36 H 4.037985 5.455404 6.747178 11.013829 2.760630 37 H 3.259192 6.373848 7.828246 10.150126 3.496690 38 H 3.739738 1.953634 4.042726 9.569635 1.929140 39 H 5.192914 3.525426 4.780524 11.346986 2.703412 40 H 7.570207 5.852693 5.241097 14.983372 4.725388 41 H 7.517177 5.193806 5.485488 13.818743 4.710445 42 H 6.369786 3.226828 2.152147 12.899204 3.902479 43 H 3.357138 7.250616 8.661659 7.742307 5.762666 44 H 7.132253 2.102471 2.148145 11.956894 4.873164 45 H 4.091631 8.320673 10.051195 5.636786 7.076566 46 H 2.444194 5.663661 7.849891 5.658017 4.701793 47 H 5.835127 9.702592 11.605933 3.487270 8.848392 48 H 4.841715 7.569012 9.784016 3.491765 7.113591 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880422 3.850289 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853255 4.482003 17 C 3.549967 3.642854 1.395766 3.601159 4.884311 18 C 3.663612 4.371768 5.852718 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729934 4.799968 2.439699 4.669313 6.144041 21 C 4.799371 2.524884 3.396943 5.990151 5.387965 22 C 3.912727 4.484229 6.145717 4.781235 2.437343 23 C 5.070392 5.069189 2.796047 5.194128 6.515619 24 C 4.920591 5.483943 6.970594 5.317216 3.576232 25 C 5.569166 3.463338 4.003405 6.467173 6.132842 26 C 6.151604 6.644076 8.278200 6.580358 4.721849 27 C 5.190707 5.701173 6.951223 5.363702 4.109379 28 C 7.339796 7.762494 9.368955 7.652170 5.968765 29 C 6.551821 6.969504 8.214749 6.629804 5.495020 30 C 7.515408 7.907691 9.344764 7.677370 6.295498 31 C 8.888671 9.227599 10.637525 8.981036 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176905 2.610201 34 H 2.741755 1.088957 2.866751 4.219558 3.051483 35 H 2.160799 4.173320 3.534675 1.090872 2.732494 36 H 2.169515 4.237374 2.696946 1.093255 3.441233 37 H 2.165815 4.704252 4.013086 1.093147 2.734700 38 H 3.223484 2.413268 2.709760 3.774832 3.728332 39 H 3.727192 3.887348 2.128965 3.585341 4.897900 40 H 5.167374 5.049529 3.426718 5.667199 6.473932 41 H 5.610795 5.714737 3.426387 5.366727 6.999421 42 H 4.960714 2.863730 3.701964 6.235201 5.548603 43 H 4.950110 5.345786 7.143918 5.831277 3.498589 44 H 6.420019 4.446005 4.796292 7.181276 6.979341 45 H 6.339340 6.843891 8.563870 6.879234 4.850105 46 H 4.531402 5.076841 6.085992 4.612377 3.697328 47 H 8.283448 8.680536 10.363700 8.624444 6.868947 48 H 7.015913 7.390550 8.451725 6.966296 6.128701 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747345 0.000000 19 C 1.385567 2.785570 7.971566 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417147 4.103816 6.807890 4.130215 4.723705 22 C 6.633714 7.237394 1.373183 7.994898 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865158 7.703645 1.467805 9.218404 9.079861 25 C 4.582539 4.099699 7.261287 5.181075 4.747028 26 C 9.092604 9.071438 2.508776 10.460330 10.444089 27 C 8.030594 7.448693 2.476563 9.331253 8.825807 28 C 10.275563 10.049377 3.777757 11.633848 11.432989 29 C 9.344931 8.606026 3.756578 10.625779 9.969509 30 C 10.392746 9.845531 4.267536 11.713216 11.222278 31 C 11.731308 11.053829 5.696824 13.035219 12.418189 32 H 2.754046 3.835822 4.316415 3.981576 4.806941 33 H 4.122584 4.470536 3.576216 5.447886 5.721538 34 H 2.914149 4.171972 4.665158 4.198053 5.169110 35 H 4.575886 3.812387 4.067586 5.600030 4.977794 36 H 3.399731 2.967745 5.339086 4.184387 3.826426 37 H 4.577053 4.602293 4.331059 5.543170 5.560886 38 H 3.984040 2.882579 4.847210 5.034263 4.194021 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638076 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320365 4.597807 7.070785 3.958586 5.097459 43 H 7.550588 8.273167 2.218366 8.902948 9.538851 44 H 5.463949 4.625814 7.983090 5.940668 5.159618 45 H 9.235519 9.481420 2.741141 10.607370 10.829533 46 H 7.247092 6.471932 2.660819 8.502545 7.838279 47 H 11.219616 11.088378 4.657048 12.587207 12.470976 48 H 9.670093 8.673520 4.626602 10.893243 10.000723 21 22 23 24 25 21 C 0.000000 22 C 6.829432 0.000000 23 C 4.713162 8.822863 0.000000 24 C 7.815463 2.537919 9.737219 0.000000 25 C 2.086972 7.640470 5.231006 7.968329 0.000000 26 C 8.917539 3.035366 11.051381 1.402877 9.143486 27 C 7.919650 3.766436 9.657661 1.403077 7.714498 28 C 9.954406 4.416508 12.138668 2.424502 9.966859 29 C 9.068100 4.950282 10.879327 2.424609 8.669228 30 C 10.025655 5.215755 12.064660 2.800012 9.754427 31 C 11.255656 6.621429 13.323849 4.229328 10.833255 32 H 4.794827 4.236005 4.840828 5.688540 5.922405 33 H 3.252650 3.763325 6.105228 4.577671 3.887588 34 H 2.649063 4.456845 5.153439 5.924509 4.131686 35 H 6.297634 4.863581 5.741085 4.854746 6.446499 36 H 5.964917 5.804038 4.338233 6.371785 6.410812 37 H 6.875216 4.702628 5.954683 5.379264 7.495092 38 H 3.676756 5.578002 5.087418 5.513405 3.139377 39 H 4.575441 7.201775 3.376996 7.304220 4.136879 40 H 4.611766 8.511838 2.163332 9.949848 5.906652 41 H 5.541814 9.383764 2.145451 9.744811 5.234349 42 H 1.080808 6.889373 4.799788 8.197960 3.146937 43 H 7.558631 1.081069 9.793959 2.946647 8.433480 44 H 3.131877 8.475291 5.779015 8.553492 1.081059 45 H 9.109946 2.745806 11.316194 2.163446 9.561131 46 H 7.254071 4.022266 8.733379 2.146481 6.938858 47 H 10.842976 5.084528 13.140596 3.409980 10.914711 48 H 9.361516 5.891438 11.013600 3.410166 8.730233 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812782 6.127526 8.077198 7.505797 8.383891 33 H 5.690312 4.832205 6.773166 6.067622 6.938397 34 H 6.973441 6.357898 8.186578 7.667422 8.495851 35 H 6.174803 4.652534 7.111894 5.832403 6.968710 36 H 7.656771 6.333036 8.709104 7.565821 8.673105 37 H 6.516042 5.584917 7.613696 6.829629 7.754282 38 H 6.856321 5.120988 7.694556 6.191359 7.408910 39 H 8.699057 6.870086 9.567969 7.933639 9.231418 40 H 11.135135 10.169971 12.358015 11.492375 12.525597 41 H 11.131711 9.360055 12.045602 10.422530 11.726638 42 H 9.235060 8.464914 10.355022 9.672269 10.556923 43 H 2.934249 4.309067 4.265955 5.311103 5.296443 44 H 9.730954 8.148922 10.445536 8.983921 10.106344 45 H 1.085615 3.405967 2.134697 3.876593 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410283 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250144 3.316146 0.000000 34 H 9.856620 2.587001 1.779317 0.000000 35 H 8.208812 3.061826 4.260696 4.715316 0.000000 36 H 9.947946 2.505960 4.735146 4.531408 1.776323 37 H 9.061604 2.488038 4.899694 4.856965 1.774671 38 H 8.570444 4.032745 2.550153 3.470677 3.470065 39 H 10.370781 4.283730 4.506146 4.628508 3.475038 40 H 13.874473 4.519464 6.127198 4.670324 6.485315 41 H 12.857262 5.782256 6.574380 6.174249 5.530605 42 H 11.835429 4.719744 3.649635 2.548350 6.702734 43 H 6.631410 5.175814 4.582210 5.222796 5.926081 44 H 11.089796 6.855887 4.776307 5.183149 7.044044 45 H 4.584500 6.847604 5.920708 7.007361 6.632530 46 H 4.601719 5.549496 4.321308 5.839615 3.811116 47 H 2.670963 8.961079 7.676633 9.038014 8.127307 48 H 2.672963 8.032903 6.545596 8.189660 6.060260 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088296 4.639653 2.414607 0.000000 40 H 5.007024 6.211944 6.009322 4.953640 0.000000 41 H 4.482186 6.253612 4.750749 2.505188 4.301125 42 H 6.199944 7.012997 4.499764 5.237894 4.202584 43 H 6.851013 5.680483 6.555428 8.257254 9.353654 44 H 7.085195 8.241494 3.659494 4.497562 6.696778 45 H 7.966021 6.713524 7.401187 9.220215 11.194673 46 H 5.503671 4.984915 4.189142 5.838894 9.392134 47 H 9.694880 8.521757 8.734319 10.631877 13.275109 48 H 7.812999 7.251681 6.267125 7.895847 11.816507 41 42 43 44 45 41 H 0.000000 42 H 6.004481 0.000000 43 H 10.426352 7.552417 0.000000 44 H 5.442950 4.163520 9.270926 0.000000 45 H 11.588508 9.305976 2.292158 10.230894 0.000000 46 H 8.328691 7.862795 4.770701 7.345288 4.296478 47 H 13.103762 11.198913 4.726708 11.402254 2.462742 48 H 10.348068 10.056317 6.330309 8.923084 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864514 0.0631487 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4989106323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4445622653 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3483 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 809 242. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000079 -0.000000171 -0.000000471 2 9 0.000000204 -0.000000208 0.000000259 3 9 -0.000000272 0.000000895 0.000000774 4 8 -0.000000104 0.000000376 0.000000172 5 7 0.000000428 -0.000000085 0.000000891 6 7 -0.000000041 0.000000081 -0.000000405 7 7 -0.000000126 -0.000000070 0.000000739 8 7 0.000000087 -0.000000170 0.000001097 9 7 -0.000000155 -0.000000216 -0.000000985 10 6 -0.000000014 0.000000161 0.000000218 11 6 0.000000010 -0.000000051 -0.000000259 12 6 0.000000272 -0.000000265 0.000000420 13 6 -0.000000096 0.000000328 0.000000402 14 6 -0.000000361 0.000000270 -0.000000556 15 6 0.000000053 -0.000000802 -0.000000469 16 6 0.000000015 0.000000156 0.000000434 17 6 -0.000000304 0.000000720 0.000000367 18 6 0.000000149 -0.000000296 -0.000000547 19 6 -0.000000078 0.000000340 0.000000477 20 6 -0.000000363 0.000000908 0.000000586 21 6 0.000000508 0.000000037 0.000001220 22 6 0.000000345 -0.000001260 -0.000000835 23 6 -0.000000153 0.000000711 0.000000682 24 6 -0.000000051 -0.000000375 -0.000000747 25 6 0.000000556 0.000000743 0.000001755 26 6 0.000000108 -0.000000757 -0.000000912 27 6 -0.000000058 -0.000000059 -0.000000555 28 6 0.000000105 -0.000000678 -0.000000953 29 6 -0.000000258 -0.000000062 -0.000000643 30 6 -0.000000119 -0.000000331 -0.000000864 31 6 -0.000000079 -0.000000219 -0.000000886 32 1 -0.000000001 -0.000000145 -0.000000284 33 1 0.000000236 -0.000000291 0.000000328 34 1 0.000000326 -0.000000421 0.000000367 35 1 -0.000000376 0.000000437 -0.000000547 36 1 -0.000000388 0.000000463 -0.000000447 37 1 -0.000000334 0.000000168 -0.000000857 38 1 -0.000000063 0.000000413 0.000000491 39 1 -0.000000345 0.000000854 0.000000403 40 1 0.000000075 0.000000191 0.000000567 41 1 -0.000000451 0.000001201 0.000000689 42 1 0.000000471 -0.000000330 0.000001114 43 1 0.000000421 -0.000001137 -0.000000765 44 1 0.000000147 0.000000495 0.000001577 45 1 0.000000258 -0.000001030 -0.000000970 46 1 -0.000000164 0.000000136 -0.000000430 47 1 0.000000183 -0.000000897 -0.000001096 48 1 -0.000000282 0.000000242 -0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001755 RMS 0.000000554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000063 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= 2.73D-11 DEPred=-1.67D-11 R=-1.63D+00 Trust test=-1.63D+00 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.25679027D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960877D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 -0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00002 -0.00002 0.00525 D2 -3.12071 -0.00000 0.00000 -0.00001 -0.00001 -3.12072 D3 -0.00481 0.00000 0.00000 0.00002 0.00002 -0.00479 D4 3.12487 0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84285 0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00001 0.00001 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02249 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00001 0.00001 -0.00411 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 -0.00000 0.00000 -0.00001 -0.00001 -0.00322 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00001 -0.00001 0.01893 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00001 0.00001 -0.00967 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99483 -0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00001 -0.00001 1.88657 D64 -1.23761 0.00000 0.00000 0.00001 0.00001 -1.23760 D65 -2.23445 -0.00000 0.00000 -0.00001 -0.00001 -2.23446 D66 0.92454 0.00000 0.00000 0.00001 0.00001 0.92455 D67 -0.14732 -0.00000 0.00000 -0.00001 -0.00001 -0.14732 D68 3.01168 0.00000 0.00000 0.00001 0.00001 3.01169 D69 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00369 -0.00000 0.00000 -0.00001 -0.00001 0.00367 D86 -3.12476 -0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00001 -0.00001 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95825 0.00000 0.00000 0.00005 0.00005 -2.95820 D90 0.18620 0.00000 0.00000 0.00005 0.00005 0.18625 D91 0.20051 0.00000 0.00000 0.00005 0.00005 0.20056 D92 -2.93823 0.00000 0.00000 0.00005 0.00005 -2.93818 D93 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.695846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748105 -1.666332 2.622487 2 9 0 -3.555396 -0.966405 1.769298 3 9 0 -6.962340 -0.892109 -1.447326 4 8 0 -0.771058 0.250099 -1.225939 5 7 0 -2.107285 1.983595 0.748218 6 7 0 1.548475 -1.080827 0.259657 7 7 0 -1.831396 2.689218 -0.369676 8 7 0 -3.692633 3.487775 0.625265 9 7 0 8.589016 0.983234 -1.724629 10 6 0 -1.492579 -0.226756 -0.115884 11 6 0 -0.878227 -1.597558 0.293014 12 6 0 -1.353530 0.788752 1.046290 13 6 0 -2.971504 -0.419545 -0.464816 14 6 0 -0.803507 -2.546908 -0.904042 15 6 0 0.481440 -1.427269 0.908641 16 6 0 -3.932298 -0.775420 0.481628 17 6 0 -3.422679 -0.232983 -1.772409 18 6 0 2.645158 -0.978009 1.082927 19 6 0 -5.275447 -0.939930 0.183831 20 6 0 -4.760323 -0.388434 -2.123518 21 6 0 -3.225104 2.461882 1.316268 22 6 0 2.398284 -1.257583 2.404488 23 6 0 -5.667546 -0.739281 -1.133400 24 6 0 3.930253 -0.573913 0.500099 25 6 0 -2.810308 3.580031 -0.396372 26 6 0 5.129168 -0.655880 1.223943 27 6 0 3.962945 -0.088711 -0.816007 28 6 0 6.328591 -0.255242 0.657049 29 6 0 5.157631 0.313150 -1.393414 30 6 0 6.348404 0.233663 -0.657669 31 6 0 7.583533 0.646740 -1.246544 32 1 0 -1.543338 -2.020637 1.053525 33 1 0 -0.298602 1.051321 1.156138 34 1 0 -1.723736 0.385132 1.987494 35 1 0 -0.125570 -2.143528 -1.657493 36 1 0 -1.792203 -2.676846 -1.352155 37 1 0 -0.433343 -3.525593 -0.587620 38 1 0 -0.968631 1.203498 -1.299706 39 1 0 -2.689898 0.035163 -2.525503 40 1 0 -5.988763 -1.212162 0.953035 41 1 0 -5.102127 -0.241730 -3.142307 42 1 0 -3.647405 2.040625 2.217573 43 1 0 3.080205 -1.234541 3.243036 44 1 0 -2.879185 4.322341 -1.179264 45 1 0 5.130935 -1.048443 2.236095 46 1 0 3.033756 -0.030998 -1.373111 47 1 0 7.253817 -0.322672 1.220351 48 1 0 5.177838 0.690844 -2.410768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442742 0.000000 3 F 8.752929 4.686091 0.000000 4 O 4.559709 4.266599 6.299652 0.000000 5 N 4.998811 3.441240 6.054886 2.947509 0.000000 6 N 2.562494 5.323684 8.682360 3.059182 4.795201 7 N 5.880280 4.572850 6.349316 2.794067 1.350446 8 N 7.090408 4.600800 5.845511 4.737627 2.188837 9 N 9.348663 12.786531 15.666476 9.401977 11.023908 10 C 3.819911 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121699 6.367329 2.394272 3.813457 12 C 3.595651 2.907152 6.364131 2.406750 1.443829 13 C 4.992135 2.373026 4.137077 2.422745 2.827262 14 C 3.952129 4.149413 6.400370 2.815655 4.995524 15 C 1.750866 4.153212 7.826036 2.989774 4.285000 16 C 5.223330 1.355221 3.593833 3.736430 3.318721 17 C 6.226158 3.619283 3.615152 2.750108 3.605142 18 C 2.538276 6.238439 9.935471 4.302284 5.609710 19 C 6.538952 2.339440 2.347033 4.867560 4.347733 20 C 7.382437 4.115813 2.357923 4.138551 4.572965 21 C 5.876628 3.473828 5.731810 4.168591 1.341998 22 C 1.713969 5.994544 10.128737 5.049538 5.792117 23 C 7.491775 3.597001 1.341043 4.996302 4.861070 24 C 3.977936 7.602622 11.069882 5.075483 6.561575 25 C 7.021406 5.090713 6.192245 3.991888 2.086369 26 C 4.708572 8.707209 12.385315 6.452548 7.717472 27 C 4.964607 7.998725 10.972960 4.763782 6.602192 28 C 6.082429 9.971763 13.471556 7.362475 8.728385 29 C 6.284085 9.357182 12.179870 5.931389 7.756028 30 C 6.762600 10.267210 13.381585 7.142125 8.748569 31 C 8.187965 11.652179 14.628424 8.364027 9.983897 32 H 2.799622 2.381621 6.073995 3.308868 4.055258 33 H 3.260585 3.879935 7.413525 2.557238 2.075300 34 H 3.274404 2.286753 6.393145 3.354398 2.058640 35 H 4.394229 4.989211 6.953535 2.516415 5.171826 36 H 4.824115 3.972144 5.470344 3.102527 5.121578 37 H 3.893258 4.674583 7.092399 3.844132 5.910812 38 H 5.154290 4.562742 6.351213 0.976446 2.469631 39 H 6.420027 4.494167 4.502894 2.327447 3.853969 40 H 6.955483 2.578363 2.609984 5.840426 5.031967 41 H 8.335920 5.200134 2.599296 4.761567 5.390486 42 H 5.764200 3.041651 5.746408 4.830852 2.129372 43 H 2.451574 6.802574 11.089160 6.083430 6.594738 44 H 7.967105 6.092792 6.628310 4.585798 3.127420 45 H 4.443004 8.699252 12.642758 6.964583 7.987418 46 H 4.885010 7.359799 10.033391 3.818021 5.915143 47 H 6.789381 10.842270 14.475492 8.408985 9.652565 48 H 7.107213 9.822872 12.280793 6.081730 8.045086 6 7 8 9 10 6 N 0.000000 7 N 5.102238 0.000000 8 N 6.962400 2.256502 0.000000 9 N 7.600458 10.645716 12.752789 0.000000 10 C 3.180955 2.946543 4.380330 10.280598 0.000000 11 C 2.481331 4.441187 5.821675 10.017987 1.556832 12 C 3.540586 2.417661 3.596303 10.323276 1.549593 13 C 4.625188 3.312598 4.120128 11.713264 1.531712 14 C 3.005896 5.362753 6.863179 10.067510 2.545411 15 C 1.296058 4.891705 6.454522 8.858748 2.527377 16 C 5.493762 4.140317 4.272342 12.835254 2.571047 17 C 5.436957 3.610970 4.434609 12.073205 2.543502 18 C 1.375158 5.966419 7.766614 6.859904 4.372916 19 C 6.825798 5.033743 4.722789 14.126716 3.861158 20 C 6.779370 4.596359 4.870397 13.425552 3.838605 21 C 6.037737 2.199207 1.322319 12.288486 3.504494 22 C 2.313810 6.415873 7.923594 7.771488 4.749073 23 C 7.357188 5.201339 4.986099 14.372410 4.327629 24 C 2.446966 6.678408 8.638366 5.392420 5.468734 25 C 6.415057 1.323830 1.353053 11.766571 4.038157 26 C 3.732531 7.885350 9.764859 4.832320 6.769550 27 C 2.823298 6.441312 8.571838 4.834790 5.501997 28 C 4.867137 8.735525 10.697482 3.509378 7.859321 29 C 4.207353 7.452532 9.616677 3.511854 6.793296 30 C 5.060503 8.545281 10.632855 2.592412 7.873153 31 C 6.455622 9.673754 11.778246 1.163095 9.187883 32 H 3.327578 4.928611 5.928362 10.927304 2.141985 33 H 2.959971 2.712983 4.211602 9.343083 2.162661 34 H 3.980179 3.297977 3.919007 10.976814 2.202735 35 H 2.758119 5.284293 7.046027 9.258788 2.814122 36 H 4.037987 5.455406 6.747176 11.013838 2.760631 37 H 3.259197 6.373848 7.828244 10.150137 3.496690 38 H 3.739730 1.953634 4.042724 9.569623 1.929140 39 H 5.192914 3.525425 4.780517 11.346988 2.703412 40 H 7.570203 5.852694 5.241093 14.983367 4.725387 41 H 7.517177 5.193806 5.485479 13.818746 4.710446 42 H 6.369778 3.226828 2.152147 12.899187 3.902476 43 H 3.357138 7.250614 8.661659 7.742301 5.762667 44 H 7.132244 2.102471 2.148144 11.956868 4.873166 45 H 4.091622 8.320710 10.051239 5.636787 7.076574 46 H 2.444204 5.663583 7.849814 5.658016 4.701770 47 H 5.835123 9.702617 11.605965 3.487271 8.848399 48 H 4.841721 7.568945 9.783945 3.491764 7.113574 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518697 2.522154 0.000000 14 C 1.529637 3.902941 3.069007 0.000000 15 C 1.502228 2.880419 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482001 17 C 3.549969 3.642854 1.395767 3.601162 4.884311 18 C 3.663611 4.371761 5.852716 4.278176 2.216729 19 C 4.447465 4.371911 2.449428 4.874843 5.822766 20 C 4.729935 4.799967 2.439699 4.669317 6.144042 21 C 4.799369 2.524884 3.396940 5.990149 5.387961 22 C 3.912727 4.484228 6.145717 4.781234 2.437344 23 C 5.070392 5.069188 2.796047 5.194130 6.515619 24 C 4.920591 5.483935 6.970591 5.317218 3.576232 25 C 5.569167 3.463338 4.003408 6.467175 6.132839 26 C 6.151599 6.644087 8.278203 6.580345 4.721846 27 C 5.190712 5.701140 6.951214 5.363725 4.109383 28 C 7.339793 7.762501 9.368957 7.652161 5.968762 29 C 6.551826 6.969474 8.214741 6.629825 5.495023 30 C 7.515408 7.907679 9.344762 7.677377 6.295498 31 C 8.888672 9.227586 10.637522 8.981043 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845612 1.092650 3.454757 4.176903 2.610197 34 H 2.741753 1.088957 2.866750 4.219557 3.051479 35 H 2.160799 4.173319 3.534677 1.090872 2.732495 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704251 4.013088 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774832 3.728329 39 H 3.727193 3.887348 2.128965 3.585344 4.897901 40 H 5.167373 5.049529 3.426718 5.667200 6.473930 41 H 5.610796 5.714737 3.426387 5.366731 6.999422 42 H 4.960711 2.863730 3.701958 6.235198 5.548599 43 H 4.950111 5.345785 7.143919 5.831277 3.498589 44 H 6.420020 4.446006 4.796295 7.181279 6.979339 45 H 6.339331 6.843918 8.563875 6.879205 4.850098 46 H 4.531412 5.076787 6.085977 4.612420 3.697334 47 H 8.283443 8.680552 10.363704 8.624427 6.868944 48 H 7.015921 7.390507 8.451714 6.966330 6.128706 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607990 6.747345 0.000000 19 C 1.385567 2.785570 7.971563 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417144 4.103811 6.807883 4.130211 4.723699 22 C 6.633713 7.237395 1.373183 7.994897 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865154 7.703644 1.467805 9.218401 9.079861 25 C 4.582543 4.099702 7.261279 5.181080 4.747031 26 C 9.092606 9.071441 2.508775 10.460331 10.444091 27 C 8.030584 7.448689 2.476563 9.331245 8.825804 28 C 10.275563 10.049380 3.777756 11.633849 11.432992 29 C 9.344922 8.606022 3.756578 10.625772 9.969507 30 C 10.392742 9.845531 4.267535 11.713213 11.222279 31 C 11.731303 11.053830 5.696823 13.035216 12.418190 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576208 5.447885 5.721538 34 H 2.914148 4.171972 4.665151 4.198052 5.169109 35 H 4.575887 3.812390 4.067588 5.600032 4.977798 36 H 3.399734 2.967749 5.339087 4.184391 3.826431 37 H 4.577054 4.602297 4.331061 5.543172 5.560891 38 H 3.984042 2.882582 4.847204 5.034265 4.194025 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320358 4.597799 7.070779 3.958578 5.097450 43 H 7.550587 8.273168 2.218366 8.902947 9.538851 44 H 5.463953 4.625818 7.983082 5.940673 5.159622 45 H 9.235523 9.481424 2.741139 10.607372 10.829535 46 H 7.247077 6.471923 2.660820 8.502534 7.838274 47 H 11.219619 11.088383 4.657047 12.587209 12.470980 48 H 9.670081 8.673514 4.626602 10.893233 10.000720 21 22 23 24 25 21 C 0.000000 22 C 6.829431 0.000000 23 C 4.713157 8.822863 0.000000 24 C 7.815453 2.537918 9.737218 0.000000 25 C 2.086972 7.640468 5.231011 7.968316 0.000000 26 C 8.917556 3.035368 11.051382 1.402877 9.143502 27 C 7.919607 3.766432 9.657657 1.403077 7.714448 28 C 9.954417 4.416508 12.138670 2.424502 9.966869 29 C 9.068057 4.950278 10.879323 2.424609 8.669178 30 C 10.025639 5.215752 12.064659 2.800011 9.754407 31 C 11.255638 6.621426 13.323849 4.229327 10.833232 32 H 4.794825 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763324 6.105228 4.577661 3.887587 34 H 2.649064 4.456843 5.153438 5.924500 4.131687 35 H 6.297632 4.863581 5.741087 4.854750 6.446501 36 H 5.964916 5.804038 4.338237 6.371787 6.410817 37 H 6.875215 4.702627 5.954686 5.379268 7.495094 38 H 3.676754 5.578000 5.087421 5.513398 3.139378 39 H 4.575436 7.201777 3.376996 7.304221 4.136881 40 H 4.611762 8.511835 2.163332 9.949844 5.906656 41 H 5.541807 9.383766 2.145451 9.744812 5.234353 42 H 1.080808 6.889373 4.799778 8.197952 3.146937 43 H 7.558631 1.081069 9.793959 2.946645 8.433477 44 H 3.131877 8.475289 5.779021 8.553480 1.081059 45 H 9.109986 2.745811 11.316195 2.163445 9.561171 46 H 7.254002 4.022261 8.733372 2.146481 6.938777 47 H 10.843003 5.084529 13.140599 3.409980 10.914738 48 H 9.361453 5.891432 11.013595 3.410165 8.730158 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127531 8.077195 7.505801 8.383892 33 H 5.690326 4.832164 6.773173 6.067585 6.938382 34 H 6.973450 6.357868 8.186583 7.667394 8.495839 35 H 6.174790 4.652561 7.111886 5.832428 6.968718 36 H 7.656758 6.333058 8.709096 7.565842 8.673111 37 H 6.516022 5.584951 7.613682 6.829660 7.754290 38 H 6.856328 5.120958 7.694560 6.191331 7.408900 39 H 8.699061 6.870083 9.567973 7.933638 9.231420 40 H 11.135135 10.169963 12.358014 11.492367 12.525593 41 H 11.131714 9.360055 12.045605 10.422531 11.726641 42 H 9.235078 8.464875 10.355034 9.672231 10.556909 43 H 2.934252 4.309059 4.265955 5.311094 5.296437 44 H 9.730971 8.148870 10.445547 8.983868 10.106323 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250128 3.316145 0.000000 34 H 9.856607 2.587000 1.779317 0.000000 35 H 8.208821 3.061827 4.260695 4.715314 0.000000 36 H 9.947955 2.505961 4.735146 4.531408 1.776324 37 H 9.061614 2.488039 4.899693 4.856964 1.774671 38 H 8.570433 4.032744 2.550150 3.470676 3.470065 39 H 10.370783 4.283731 4.506146 4.628508 3.475042 40 H 13.874469 4.519462 6.127197 4.670322 6.485317 41 H 12.857265 5.782257 6.574380 6.174248 5.530609 42 H 11.835412 4.719741 3.649637 2.548351 6.702730 43 H 6.631403 5.175815 4.582209 5.222794 5.926081 44 H 11.089772 6.855888 4.776305 5.183149 7.044045 45 H 4.584501 6.847594 5.920742 7.007386 6.632501 46 H 4.601719 5.549505 4.321241 5.839569 3.811167 47 H 2.670963 8.961074 7.676653 9.038028 8.127290 48 H 2.672963 8.032911 6.545545 8.189621 6.060299 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967127 4.812266 0.000000 39 H 3.088300 4.639657 2.414611 0.000000 40 H 5.007027 6.211946 6.009324 4.953640 0.000000 41 H 4.482191 6.253617 4.750753 2.505188 4.301126 42 H 6.199941 7.012994 4.499762 5.237888 4.202575 43 H 6.851013 5.680482 6.555426 8.257256 9.353651 44 H 7.085200 8.241497 3.659495 4.497564 6.696783 45 H 7.965995 6.713482 7.401205 9.220219 11.194674 46 H 5.503710 4.984975 4.189089 5.838887 9.392122 47 H 9.694864 8.521731 8.734331 10.631883 13.275111 48 H 7.813032 7.251729 6.267085 7.895844 11.816496 41 42 43 44 45 41 H 0.000000 42 H 6.004471 0.000000 43 H 10.426353 7.552418 0.000000 44 H 5.442955 4.163520 9.270923 0.000000 45 H 11.588509 9.306016 2.292173 10.230935 0.000000 46 H 8.328689 7.862731 4.770691 7.345203 4.296478 47 H 13.103767 11.198940 4.726711 11.402282 2.462743 48 H 10.348069 10.056260 6.330298 8.923004 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864518 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4997820724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4454336429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 0.000003 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3399 488. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 3353 2944. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000541 -0.000001672 -0.000000659 2 9 0.000000180 -0.000000215 0.000000314 3 9 -0.000000232 0.000000897 0.000000799 4 8 -0.000000217 0.000000362 0.000000210 5 7 0.000000082 -0.000000045 0.000000745 6 7 0.000000016 -0.000000646 -0.000000633 7 7 0.000000607 0.000000699 0.000001381 8 7 0.000000849 0.000000559 0.000002008 9 7 -0.000000162 -0.000000196 -0.000000942 10 6 -0.000000022 0.000000098 0.000000104 11 6 -0.000000139 0.000000011 -0.000000299 12 6 0.000000156 -0.000000077 0.000000417 13 6 -0.000000051 0.000000347 0.000000246 14 6 -0.000000249 0.000000310 -0.000000500 15 6 -0.000000056 0.000000499 -0.000000306 16 6 0.000000002 0.000000150 0.000000301 17 6 -0.000000223 0.000000701 0.000000521 18 6 0.000000090 -0.000000805 -0.000000704 19 6 0.000000015 0.000000338 0.000000577 20 6 -0.000000282 0.000000903 0.000000619 21 6 0.000000161 -0.000000312 0.000000966 22 6 0.000000104 -0.000000140 -0.000000435 23 6 -0.000000282 0.000000718 0.000000583 24 6 0.000000133 -0.000000542 -0.000000674 25 6 -0.000000352 -0.000000392 0.000000762 26 6 0.000000164 -0.000000675 -0.000000871 27 6 -0.000000159 -0.000000148 -0.000000604 28 6 0.000000075 -0.000000663 -0.000000976 29 6 -0.000000076 0.000000006 -0.000000640 30 6 -0.000000018 -0.000000305 -0.000000825 31 6 -0.000000172 -0.000000304 -0.000000922 32 1 0.000000028 -0.000000215 -0.000000320 33 1 0.000000271 -0.000000290 0.000000341 34 1 0.000000324 -0.000000384 0.000000368 35 1 -0.000000403 0.000000431 -0.000000515 36 1 -0.000000385 0.000000500 -0.000000414 37 1 -0.000000349 0.000000182 -0.000000846 38 1 -0.000000114 0.000000382 0.000000449 39 1 -0.000000353 0.000000858 0.000000419 40 1 0.000000036 0.000000188 0.000000546 41 1 -0.000000465 0.000001199 0.000000687 42 1 0.000000499 -0.000000323 0.000001042 43 1 0.000000334 -0.000001038 -0.000000740 44 1 0.000000203 0.000000541 0.000001564 45 1 0.000000253 -0.000000945 -0.000001030 46 1 -0.000000220 0.000000104 -0.000000429 47 1 0.000000144 -0.000000869 -0.000001132 48 1 -0.000000284 0.000000216 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002008 RMS 0.000000572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000522 RMS 0.000000094 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= 5.00D-11 DEPred=-2.70D-11 R=-1.86D+00 Trust test=-1.86D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.88100757D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960879D-03 Quartic linear search produced a step of -0.83544. Iteration 1 RMS(Cart)= 0.00004438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 -0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 -0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 -0.00000 0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 -0.00000 0.00000 -0.00000 2.55197 R8 2.72844 0.00000 0.00000 -0.00000 0.00000 2.72844 R9 2.53601 -0.00000 -0.00000 0.00000 0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 -0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 0.00000 0.00000 -0.00000 -0.00000 2.94198 R17 2.92831 0.00000 0.00000 -0.00000 0.00000 2.92831 R18 2.89452 -0.00000 -0.00000 0.00000 0.00000 2.89452 R19 2.89060 -0.00000 -0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 0.00000 2.83880 R21 2.06987 -0.00000 -0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 -0.00000 0.00000 2.06481 R23 2.05783 -0.00000 -0.00000 0.00000 -0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 -0.00000 0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 -0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 -0.00000 0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 -0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 -0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 -0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 -0.00000 0.00000 2.04807 R36 2.62290 -0.00000 -0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 -0.00000 0.00000 2.04291 R43 2.61882 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 -0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 -0.00000 0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 -0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 -0.00000 0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 -0.00000 0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 -0.00000 0.00000 -0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 -0.00000 0.00000 1.91170 A5 2.26842 -0.00000 -0.00000 0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 -0.00000 0.00000 -0.00000 1.78977 A8 1.78944 0.00000 -0.00000 0.00000 -0.00000 1.78944 A9 1.87888 0.00000 -0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 -0.00000 0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 -0.00000 0.00000 1.92265 A13 1.90713 -0.00000 -0.00000 0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 0.00000 1.91769 A15 1.93929 -0.00000 -0.00000 0.00000 0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 0.00000 1.85755 A18 1.92501 -0.00000 -0.00000 0.00000 -0.00000 1.92500 A19 1.91059 0.00000 -0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 -0.00000 -0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 -0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 -0.00000 0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 -0.00000 0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 -0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 0.00000 1.91917 A31 1.92875 -0.00000 -0.00000 0.00000 -0.00000 1.92875 A32 1.92375 0.00000 -0.00000 0.00000 -0.00000 1.92375 A33 1.89956 0.00000 -0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 -0.00000 0.00000 1.89491 A36 1.98368 0.00000 -0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17762 A39 2.08186 0.00000 -0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 -0.00000 -0.00000 0.00000 -0.00000 2.09660 A45 2.00156 0.00000 -0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 -0.00000 -0.00000 -0.00000 2.07269 A47 2.20881 0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 -0.00000 0.00000 2.11215 A50 2.12185 -0.00000 -0.00000 0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 -0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 -0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 -0.00000 0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 -0.00000 0.00000 0.00000 2.14068 A56 2.21432 0.00000 0.00000 -0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 -0.00000 -0.00000 -0.00000 2.11032 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 -0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 0.00000 2.08622 A62 2.12766 -0.00000 -0.00000 0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 -0.00000 0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 -0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 -0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 -0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 -0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 -0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 -0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 -0.00000 0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 -0.00000 0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 D1 0.00525 0.00000 0.00001 -0.00001 0.00001 0.00526 D2 -3.12072 0.00000 0.00000 -0.00001 -0.00000 -3.12072 D3 -0.00479 -0.00000 -0.00001 0.00001 -0.00001 -0.00480 D4 3.12487 -0.00000 -0.00000 0.00001 0.00001 3.12488 D5 -2.84284 -0.00000 -0.00000 0.00000 -0.00000 -2.84284 D6 -0.75878 0.00000 -0.00000 0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 -0.00000 0.00000 -0.00000 3.00362 D9 0.01504 -0.00000 -0.00000 0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 -0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 -0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 0.00000 -0.20050 D16 -0.02249 -0.00000 -0.00000 0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 -0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 -0.00000 0.00000 -0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00411 -0.00000 -0.00001 0.00001 -0.00001 -0.00412 D21 3.12128 -0.00000 -0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12615 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00322 0.00000 0.00001 -0.00000 0.00000 -0.00322 D25 3.13082 -0.00000 -0.00000 0.00000 -0.00000 3.13082 D26 0.01893 0.00000 0.00001 -0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 -0.00000 0.00000 -3.12899 D28 -0.00967 -0.00000 -0.00001 0.00001 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 -0.00000 0.00000 3.13964 D30 -0.91612 0.00000 -0.00000 0.00000 0.00000 -0.91612 D31 1.23793 -0.00000 -0.00000 0.00000 0.00000 1.23793 D32 -2.99482 0.00000 -0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 -0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 -0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 -0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 -0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 -0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 -0.00000 -0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 -0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 -0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 -0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 -0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 -0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04498 -0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 -0.00000 0.00000 -0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 -0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 -0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 -0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88657 0.00000 0.00001 0.00000 0.00001 1.88658 D64 -1.23760 -0.00000 -0.00000 0.00001 0.00000 -1.23760 D65 -2.23446 0.00000 0.00001 0.00000 0.00001 -2.23445 D66 0.92455 -0.00000 -0.00000 0.00001 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00000 0.00001 -0.14731 D68 3.01169 -0.00000 -0.00001 0.00001 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 -0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 -0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 -0.00000 0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 -0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D85 0.00367 0.00000 0.00001 -0.00001 0.00000 0.00368 D86 -3.12476 0.00000 -0.00000 -0.00001 -0.00001 -3.12477 D87 3.12871 0.00000 0.00001 -0.00000 0.00001 3.12872 D88 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D89 -2.95820 -0.00000 -0.00004 -0.00004 -0.00008 -2.95828 D90 0.18625 -0.00000 -0.00004 -0.00004 -0.00008 0.18617 D91 0.20056 -0.00000 -0.00004 -0.00005 -0.00009 0.20047 D92 -2.93818 -0.00000 -0.00004 -0.00005 -0.00009 -2.93827 D93 -3.14132 0.00000 -0.00000 0.00000 -0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 -0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 -0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 -0.00000 -0.00000 -3.12973 D102 0.02616 -0.00000 -0.00000 -0.00000 -0.00001 0.02615 D103 0.00902 -0.00000 -0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 -0.00000 -0.00000 -0.00001 -3.11829 D105 3.13128 -0.00000 0.00000 0.00000 0.00000 3.13129 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00001 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00001 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 -0.00000 -0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 -0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.273744D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666364 2.622475 2 9 0 -3.555397 -0.966416 1.769292 3 9 0 -6.962339 -0.892099 -1.447333 4 8 0 -0.771059 0.250111 -1.225935 5 7 0 -2.107287 1.983593 0.748235 6 7 0 1.548475 -1.080824 0.259653 7 7 0 -1.831400 2.689224 -0.369654 8 7 0 -3.692635 3.487775 0.625295 9 7 0 8.589018 0.983222 -1.724637 10 6 0 -1.492579 -0.226752 -0.115884 11 6 0 -0.878226 -1.597557 0.293004 12 6 0 -1.353532 0.788748 1.046298 13 6 0 -2.971505 -0.419540 -0.464818 14 6 0 -0.803506 -2.546897 -0.904060 15 6 0 0.481440 -1.427273 0.908633 16 6 0 -3.932299 -0.775422 0.481624 17 6 0 -3.422679 -0.232969 -1.772410 18 6 0 2.645159 -0.978014 1.082924 19 6 0 -5.275447 -0.939930 0.183825 20 6 0 -4.760323 -0.388418 -2.123520 21 6 0 -3.225105 2.461876 1.316290 22 6 0 2.398285 -1.257604 2.404482 23 6 0 -5.667546 -0.739273 -1.133405 24 6 0 3.930254 -0.573914 0.500098 25 6 0 -2.810313 3.580035 -0.396345 26 6 0 5.129157 -0.655799 1.223971 27 6 0 3.962959 -0.088794 -0.816037 28 6 0 6.328580 -0.255164 0.657075 29 6 0 5.157645 0.313065 -1.393446 30 6 0 6.348406 0.233657 -0.657673 31 6 0 7.583535 0.646730 -1.246550 32 1 0 -1.543337 -2.020642 1.053511 33 1 0 -0.298603 1.051316 1.156149 34 1 0 -1.723738 0.385121 1.987499 35 1 0 -0.125567 -2.143512 -1.657506 36 1 0 -1.792200 -2.676831 -1.352175 37 1 0 -0.433343 -3.525585 -0.587644 38 1 0 -0.968634 1.203511 -1.299696 39 1 0 -2.689898 0.035183 -2.525501 40 1 0 -5.988764 -1.212169 0.953026 41 1 0 -5.102127 -0.241707 -3.142308 42 1 0 -3.647404 2.040614 2.217594 43 1 0 3.080205 -1.234580 3.243031 44 1 0 -2.879191 4.322351 -1.179232 45 1 0 5.130916 -1.048290 2.236151 46 1 0 3.033779 -0.031140 -1.373163 47 1 0 7.253796 -0.322531 1.220401 48 1 0 5.177861 0.690695 -2.410824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559715 4.266599 6.299652 0.000000 5 N 4.998823 3.441240 6.054887 2.947509 0.000000 6 N 2.562493 5.323684 8.682361 3.059183 4.795201 7 N 5.880292 4.572850 6.349315 2.794067 1.350446 8 N 7.090420 4.600802 5.845515 4.737628 2.188837 9 N 9.348667 12.786534 15.666475 9.401979 11.023918 10 C 3.819917 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813457 12 C 3.595663 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952124 4.149414 6.400370 2.815654 4.995524 15 C 1.750865 4.153213 7.826036 2.989775 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318722 17 C 6.226162 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238440 9.935472 4.302287 5.609712 19 C 6.538955 2.339440 2.347033 4.867560 4.347734 20 C 7.382440 4.115813 2.357923 4.138551 4.572966 21 C 5.876640 3.473829 5.731813 4.168592 1.341998 22 C 1.713969 5.994546 10.128739 5.049542 5.792123 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602623 11.069883 5.075486 6.561578 25 C 7.021419 5.090712 6.192244 3.991888 2.086369 26 C 4.708572 8.707200 12.385313 6.452539 7.717437 27 C 4.964611 7.998739 10.972966 4.763801 6.602243 28 C 6.082430 9.971756 13.471554 7.362466 8.728356 29 C 6.284089 9.357194 12.179874 5.931404 7.756074 30 C 6.762603 10.267213 13.381586 7.142127 8.748577 31 C 8.187969 11.652183 14.628424 8.364029 9.983907 32 H 2.799621 2.381621 6.073994 3.308868 4.055259 33 H 3.260598 3.879935 7.413525 2.557238 2.075300 34 H 3.274416 2.286754 6.393145 3.354398 2.058640 35 H 4.394225 4.989212 6.953536 2.516415 5.171827 36 H 4.824111 3.972145 5.470344 3.102524 5.121577 37 H 3.893250 4.674582 7.092398 3.844132 5.910812 38 H 5.154299 4.562742 6.351211 0.976446 2.469631 39 H 6.420031 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599297 4.761567 5.390487 42 H 5.764211 3.041655 5.746415 4.830854 2.129372 43 H 2.451572 6.802576 11.089161 6.083437 6.594749 44 H 7.967118 6.092791 6.628308 4.585797 3.127419 45 H 4.443003 8.699236 12.642756 6.964567 7.987352 46 H 4.885015 7.359824 10.033401 3.818058 5.915237 47 H 6.789381 10.842257 14.475487 8.408971 9.652514 48 H 7.107217 9.822891 12.280799 6.081753 8.045161 6 7 8 9 10 6 N 0.000000 7 N 5.102239 0.000000 8 N 6.962400 2.256502 0.000000 9 N 7.600456 10.645729 12.752802 0.000000 10 C 3.180956 2.946543 4.380331 10.280600 0.000000 11 C 2.481331 4.441187 5.821676 10.017984 1.556831 12 C 3.540586 2.417661 3.596303 10.323284 1.549594 13 C 4.625189 3.312598 4.120131 11.713265 1.531712 14 C 3.005896 5.362752 6.863181 10.067502 2.545410 15 C 1.296058 4.891706 6.454523 8.858748 2.527377 16 C 5.493762 4.140316 4.272344 12.835256 2.571047 17 C 5.436958 3.610970 4.434613 12.073205 2.543502 18 C 1.375158 5.966423 7.766616 6.859906 4.372918 19 C 6.825798 5.033742 4.722792 14.126718 3.861158 20 C 6.779371 4.596359 4.870402 13.425551 3.838605 21 C 6.037737 2.199207 1.322319 12.288497 3.504496 22 C 2.313810 6.415880 7.923599 7.771493 4.749076 23 C 7.357189 5.201338 4.986103 14.372410 4.327629 24 C 2.446965 6.678413 8.638369 5.392421 5.468736 25 C 6.415058 1.323830 1.353053 11.766586 4.038156 26 C 3.732537 7.885313 9.764816 4.832320 6.769540 27 C 2.823290 6.441369 8.571896 4.834790 5.502013 28 C 4.867141 8.735495 10.697446 3.509378 7.859313 29 C 4.207347 7.452585 9.616733 3.511855 6.793309 30 C 5.060502 8.545291 10.632864 2.592412 7.873155 31 C 6.455621 9.673765 11.778258 1.163095 9.187885 32 H 3.327578 4.928611 5.928364 10.927302 2.141985 33 H 2.959970 2.712984 4.211601 9.343093 2.162661 34 H 3.980179 3.297977 3.919007 10.976822 2.202735 35 H 2.758119 5.284294 7.046030 9.258778 2.814123 36 H 4.037988 5.455403 6.747177 11.013829 2.760629 37 H 3.259199 6.373847 7.828245 10.150128 3.496690 38 H 3.739732 1.953634 4.042726 9.569630 1.929140 39 H 5.192915 3.525425 4.780521 11.346987 2.703412 40 H 7.570204 5.852693 5.241095 14.983369 4.725388 41 H 7.517178 5.193806 5.485484 13.818744 4.710446 42 H 6.369777 3.226828 2.152147 12.899197 3.902478 43 H 3.357138 7.250627 8.661671 7.742312 5.762671 44 H 7.132245 2.102471 2.148144 11.956884 4.873165 45 H 4.091636 8.320642 10.051159 5.636785 7.076559 46 H 2.444187 5.663689 7.849919 5.658016 4.701801 47 H 5.835129 9.702563 11.605901 3.487271 8.848385 48 H 4.841711 7.569031 9.784036 3.491765 7.113595 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529638 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482001 17 C 3.549968 3.642854 1.395766 3.601161 4.884311 18 C 3.663612 4.371764 5.852718 4.278176 2.216730 19 C 4.447465 4.371912 2.449428 4.874843 5.822766 20 C 4.729934 4.799968 2.439699 4.669316 6.144042 21 C 4.799370 2.524884 3.396942 5.990150 5.387963 22 C 3.912726 4.484233 6.145719 4.781232 2.437343 23 C 5.070392 5.069188 2.796047 5.194130 6.515619 24 C 4.920591 5.483938 6.970593 5.317217 3.576232 25 C 5.569166 3.463338 4.003407 6.467174 6.132841 26 C 6.151606 6.644060 8.278197 6.580368 4.721851 27 C 5.190704 5.701179 6.951225 5.363693 4.109378 28 C 7.339797 7.762479 9.368951 7.652178 5.968766 29 C 6.551819 6.969508 8.214751 6.629796 5.495019 30 C 7.515407 7.907686 9.344763 7.677371 6.295498 31 C 8.888670 9.227594 10.637523 8.981036 7.706235 32 H 1.095328 2.815803 2.628404 2.157864 2.114900 33 H 2.845612 1.092650 3.454758 4.176903 2.610198 34 H 2.741754 1.088957 2.866750 4.219557 3.051480 35 H 2.160799 4.173320 3.534678 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704251 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585343 4.897901 40 H 5.167373 5.049529 3.426718 5.667201 6.473931 41 H 5.610796 5.714737 3.426387 5.366730 6.999422 42 H 4.960713 2.863730 3.701962 6.235201 5.548600 43 H 4.950110 5.345794 7.143922 5.831273 3.498589 44 H 6.420019 4.446006 4.796294 7.181277 6.979340 45 H 6.339346 6.843868 8.563865 6.879252 4.850109 46 H 4.531397 5.076859 6.085998 4.612358 3.697325 47 H 8.283450 8.680515 10.363694 8.624457 6.868949 48 H 7.015909 7.390561 8.451729 6.966282 6.128699 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747346 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091358 2.427624 0.000000 21 C 3.417147 4.103815 6.807885 4.130215 4.723703 22 C 6.633714 7.237397 1.373183 7.994898 8.514925 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865156 7.703646 1.467805 9.218402 9.079863 25 C 4.582541 4.099701 7.261282 5.181078 4.747030 26 C 9.092599 9.071437 2.508777 10.460326 10.444089 27 C 8.030596 7.448697 2.476563 9.331254 8.825810 28 C 10.275558 10.049375 3.777757 11.633844 11.432989 29 C 9.344932 8.606028 3.756578 10.625780 9.969512 30 C 10.392744 9.845531 4.267536 11.713215 11.222279 31 C 11.731306 11.053830 5.696824 13.035218 12.418190 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576210 5.447885 5.721539 34 H 2.914148 4.171972 4.665153 4.198052 5.169109 35 H 4.575888 3.812391 4.067587 5.600034 4.977799 36 H 3.399734 2.967747 5.339087 4.184391 3.826429 37 H 4.577054 4.602295 4.331061 5.543171 5.560889 38 H 3.984041 2.882581 4.847208 5.034265 4.194023 39 H 3.353123 1.084445 6.519979 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845287 2.167312 8.855234 3.403045 1.084565 42 H 3.320364 4.597804 7.070780 3.958584 5.097456 43 H 7.550590 8.273172 2.218367 8.902948 9.538854 44 H 5.463951 4.625816 7.983086 5.940671 5.159620 45 H 9.235512 9.481419 2.741142 10.607365 10.829532 46 H 7.247098 6.471938 2.660819 8.502550 7.838285 47 H 11.219609 11.088375 4.657048 12.587201 12.470975 48 H 9.670096 8.673524 4.626602 10.893246 10.000726 21 22 23 24 25 21 C 0.000000 22 C 6.829437 0.000000 23 C 4.713160 8.822864 0.000000 24 C 7.815456 2.537920 9.737219 0.000000 25 C 2.086972 7.640476 5.231009 7.968321 0.000000 26 C 8.917517 3.035365 11.051379 1.402877 9.143461 27 C 7.919659 3.766439 9.657664 1.403077 7.714509 28 C 9.954384 4.416508 12.138666 2.424503 9.966835 29 C 9.068106 4.950286 10.879329 2.424610 8.669236 30 C 10.025648 5.215756 12.064660 2.800012 9.754418 31 C 11.255648 6.621431 13.323849 4.229328 10.833245 32 H 4.794827 4.236004 4.840827 5.688540 5.922405 33 H 3.252651 3.763330 6.105228 4.577664 3.887588 34 H 2.649063 4.456847 5.153438 5.924503 4.131686 35 H 6.297634 4.863579 5.741089 4.854747 6.446501 36 H 5.964917 5.804036 4.338236 6.371786 6.410814 37 H 6.875216 4.702623 5.954685 5.379268 7.495093 38 H 3.676755 5.578007 5.087420 5.513402 3.139377 39 H 4.575439 7.201779 3.376996 7.304222 4.136880 40 H 4.611765 8.511837 2.163332 9.949845 5.906655 41 H 5.541812 9.383767 2.145451 9.744813 5.234352 42 H 1.080808 6.889377 4.799785 8.197954 3.146937 43 H 7.558641 1.081069 9.793961 2.946649 8.433491 44 H 3.131877 8.475296 5.779018 8.553485 1.081059 45 H 9.109912 2.745801 11.316191 2.163446 9.561095 46 H 7.254096 4.022271 8.733384 2.146480 6.938888 47 H 10.842946 5.084526 13.140592 3.409980 10.914677 48 H 9.361533 5.891442 11.013603 3.410166 8.730254 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791125 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812784 6.127523 8.077200 7.505794 8.383891 33 H 5.690292 4.832213 6.773147 6.067626 6.938390 34 H 6.973425 6.357903 8.186563 7.667425 8.495845 35 H 6.174813 4.652524 7.111902 5.832394 6.968710 36 H 7.656780 6.333028 8.709112 7.565813 8.673105 37 H 6.516059 5.584906 7.613711 6.829619 7.754285 38 H 6.856309 5.120994 7.694545 6.191363 7.408906 39 H 8.699058 6.870090 9.567969 7.933643 9.231420 40 H 11.135130 10.169973 12.358010 11.492375 12.525595 41 H 11.131712 9.360058 12.045603 10.422533 11.726640 42 H 9.235039 8.464922 10.355002 9.672275 10.556916 43 H 2.934245 4.309073 4.265954 5.311109 5.296447 44 H 9.730930 8.148934 10.445512 8.983929 10.106334 45 H 1.085615 3.405967 2.134696 3.876593 3.391148 46 H 3.394983 1.084937 3.876566 2.151673 3.401293 47 H 2.150622 3.877025 1.085311 3.410283 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250137 3.316146 0.000000 34 H 9.856614 2.587000 1.779317 0.000000 35 H 8.208811 3.061827 4.260695 4.715315 0.000000 36 H 9.947946 2.505961 4.735145 4.531408 1.776323 37 H 9.061606 2.488037 4.899693 4.856964 1.774671 38 H 8.570439 4.032744 2.550152 3.470676 3.470065 39 H 10.370783 4.283730 4.506147 4.628508 3.475043 40 H 13.874471 4.519463 6.127198 4.670323 6.485319 41 H 12.857264 5.782256 6.574380 6.174248 5.530610 42 H 11.835421 4.719744 3.649636 2.548351 6.702734 43 H 6.631414 5.175812 4.582221 5.222802 5.926077 44 H 11.089786 6.855888 4.776306 5.183149 7.044045 45 H 4.584500 6.847610 5.920678 7.007337 6.632547 46 H 4.601719 5.549491 4.321330 5.839630 3.811093 47 H 2.670963 8.961082 7.676609 9.037994 8.127319 48 H 2.672964 8.032899 6.545609 8.189669 6.060244 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967124 4.812266 0.000000 39 H 3.088297 4.639655 2.414609 0.000000 40 H 5.007028 6.211945 6.009324 4.953640 0.000000 41 H 4.482189 6.253615 4.750752 2.505188 4.301126 42 H 6.199944 7.012996 4.499764 5.237892 4.202582 43 H 6.851010 5.680475 6.555437 8.257260 9.353653 44 H 7.085196 8.241495 3.659495 4.497563 6.696781 45 H 7.966039 6.713553 7.401171 9.220215 11.194666 46 H 5.503653 4.984889 4.189161 5.838900 9.392138 47 H 9.694892 8.521778 8.734303 10.631876 13.275102 48 H 7.812985 7.251663 6.267135 7.895852 11.816509 41 42 43 44 45 41 H 0.000000 42 H 6.004478 0.000000 43 H 10.426356 7.552426 0.000000 44 H 5.442953 4.163520 9.270938 0.000000 45 H 11.588510 9.305943 2.292145 10.230857 0.000000 46 H 8.328696 7.862817 4.770709 7.345318 4.296478 47 H 13.103763 11.198884 4.726704 11.402219 2.462741 48 H 10.348072 10.056333 6.330317 8.923106 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864513 0.0631488 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4990848575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4447364987 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2143 1030. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 398. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1459 484. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000374 -0.000001054 -0.000000561 2 9 0.000000197 -0.000000216 0.000000318 3 9 -0.000000237 0.000000899 0.000000783 4 8 -0.000000210 0.000000371 0.000000183 5 7 0.000000252 -0.000000066 0.000000724 6 7 0.000000105 -0.000000425 -0.000000555 7 7 0.000000285 0.000000407 0.000001211 8 7 0.000000535 0.000000331 0.000001644 9 7 -0.000000139 -0.000000211 -0.000000981 10 6 -0.000000041 0.000000200 0.000000147 11 6 -0.000000068 -0.000000023 -0.000000296 12 6 0.000000207 -0.000000151 0.000000403 13 6 -0.000000045 0.000000325 0.000000367 14 6 -0.000000306 0.000000302 -0.000000504 15 6 -0.000000073 -0.000000117 -0.000000363 16 6 0.000000026 0.000000165 0.000000332 17 6 -0.000000279 0.000000714 0.000000410 18 6 0.000000192 -0.000000637 -0.000000560 19 6 -0.000000064 0.000000338 0.000000492 20 6 -0.000000301 0.000000910 0.000000596 21 6 0.000000302 -0.000000193 0.000001070 22 6 0.000000145 -0.000000483 -0.000000658 23 6 -0.000000234 0.000000704 0.000000673 24 6 -0.000000000 -0.000000441 -0.000000731 25 6 0.000000052 -0.000000012 0.000001117 26 6 0.000000111 -0.000000814 -0.000000941 27 6 -0.000000104 -0.000000000 -0.000000486 28 6 0.000000103 -0.000000668 -0.000000951 29 6 -0.000000228 -0.000000033 -0.000000658 30 6 -0.000000095 -0.000000339 -0.000000835 31 6 -0.000000105 -0.000000232 -0.000000897 32 1 0.000000002 -0.000000184 -0.000000293 33 1 0.000000249 -0.000000297 0.000000327 34 1 0.000000324 -0.000000394 0.000000373 35 1 -0.000000383 0.000000445 -0.000000539 36 1 -0.000000391 0.000000479 -0.000000424 37 1 -0.000000332 0.000000166 -0.000000856 38 1 -0.000000086 0.000000390 0.000000471 39 1 -0.000000343 0.000000866 0.000000411 40 1 0.000000065 0.000000190 0.000000564 41 1 -0.000000456 0.000001201 0.000000689 42 1 0.000000472 -0.000000343 0.000001092 43 1 0.000000355 -0.000001044 -0.000000773 44 1 0.000000167 0.000000529 0.000001580 45 1 0.000000272 -0.000001013 -0.000001014 46 1 -0.000000178 0.000000113 -0.000000441 47 1 0.000000173 -0.000000890 -0.000001114 48 1 -0.000000272 0.000000237 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001644 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000041 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -4.14D-11 DEPred=-2.27D-11 R= 1.82D+00 Trust test= 1.82D+00 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-5.59156139D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94198 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17762 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07269 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11032 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00001 0.00001 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00001 -0.00001 -0.00481 D4 3.12488 -0.00000 0.00000 -0.00001 -0.00001 3.12486 D5 -2.84284 -0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00001 -0.00001 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 0.00000 0.00000 0.00001 0.00001 -3.12614 D24 -0.00322 0.00000 0.00000 0.00001 0.00001 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00001 -0.00001 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 0.00000 0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04498 -0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 -0.00000 -0.00000 1.88658 D64 -1.23760 -0.00000 0.00000 -0.00001 -0.00001 -1.23761 D65 -2.23445 0.00000 0.00000 -0.00000 -0.00000 -2.23445 D66 0.92455 -0.00000 0.00000 -0.00001 -0.00001 0.92454 D67 -0.14731 0.00000 0.00000 -0.00000 -0.00000 -0.14731 D68 3.01169 -0.00000 0.00000 -0.00001 -0.00001 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00001 0.00001 0.00369 D86 -3.12477 0.00000 0.00000 0.00001 0.00001 -3.12476 D87 3.12872 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95828 0.00000 0.00000 0.00008 0.00008 -2.95820 D90 0.18617 0.00000 0.00000 0.00008 0.00008 0.18625 D91 0.20047 0.00000 0.00000 0.00009 0.00009 0.20056 D92 -2.93827 0.00000 0.00000 0.00009 0.00009 -2.93818 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12973 0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13129 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 -0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 -0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00001 -0.00001 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.212457D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748109 -1.666344 2.622485 2 9 0 -3.555398 -0.966405 1.769298 3 9 0 -6.962338 -0.892115 -1.447330 4 8 0 -0.771060 0.250104 -1.225937 5 7 0 -2.107289 1.983598 0.748220 6 7 0 1.548477 -1.080829 0.259657 7 7 0 -1.831401 2.689222 -0.369673 8 7 0 -3.692636 3.487780 0.625270 9 7 0 8.589018 0.983229 -1.724631 10 6 0 -1.492579 -0.226753 -0.115882 11 6 0 -0.878226 -1.597555 0.293014 12 6 0 -1.353533 0.788755 1.046292 13 6 0 -2.971504 -0.419544 -0.464816 14 6 0 -0.803506 -2.546902 -0.904044 15 6 0 0.481441 -1.427267 0.908641 16 6 0 -3.932298 -0.775421 0.481627 17 6 0 -3.422678 -0.232983 -1.772409 18 6 0 2.645160 -0.978010 1.082927 19 6 0 -5.275447 -0.939933 0.183829 20 6 0 -4.760321 -0.388437 -2.123520 21 6 0 -3.225107 2.461885 1.316272 22 6 0 2.398285 -1.257580 2.404489 23 6 0 -5.667545 -0.739285 -1.133402 24 6 0 3.930255 -0.573915 0.500099 25 6 0 -2.810315 3.580030 -0.396372 26 6 0 5.129169 -0.655879 1.223943 27 6 0 3.962947 -0.088717 -0.816008 28 6 0 6.328593 -0.255242 0.657049 29 6 0 5.157633 0.313145 -1.393416 30 6 0 6.348406 0.233659 -0.657670 31 6 0 7.583535 0.646735 -1.246546 32 1 0 -1.543336 -2.020635 1.053524 33 1 0 -0.298605 1.051325 1.156142 34 1 0 -1.723740 0.385135 1.987496 35 1 0 -0.125569 -2.143521 -1.657493 36 1 0 -1.792201 -2.676841 -1.352156 37 1 0 -0.433341 -3.525589 -0.587623 38 1 0 -0.968635 1.203503 -1.299704 39 1 0 -2.689897 0.035165 -2.525502 40 1 0 -5.988763 -1.212167 0.953032 41 1 0 -5.102125 -0.241733 -3.142309 42 1 0 -3.647407 2.040628 2.217577 43 1 0 3.080205 -1.234535 3.243038 44 1 0 -2.879193 4.322341 -1.179264 45 1 0 5.130937 -1.048439 2.236096 46 1 0 3.033758 -0.031005 -1.373113 47 1 0 7.253819 -0.322671 1.220352 48 1 0 5.177840 0.690836 -2.410771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442749 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559715 4.266599 6.299651 0.000000 5 N 4.998824 3.441240 6.054888 2.947509 0.000000 6 N 2.562494 5.323688 8.682361 3.059186 4.795209 7 N 5.880292 4.572851 6.349318 2.794067 1.350446 8 N 7.090421 4.600804 5.845520 4.737628 2.188837 9 N 9.348664 12.786534 15.666476 9.401980 11.023916 10 C 3.819917 2.890711 5.668661 1.407197 2.451569 11 C 2.841854 3.121701 6.367328 2.394273 3.813458 12 C 3.595664 2.907152 6.364131 2.406750 1.443829 13 C 4.992140 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149414 6.400366 2.815655 4.995524 15 C 1.750866 4.153215 7.826035 2.989775 4.285004 16 C 5.223335 1.355221 3.593833 3.736430 3.318722 17 C 6.226161 3.619283 3.615152 2.750106 3.605143 18 C 2.538276 6.238442 9.935472 4.302287 5.609717 19 C 6.538956 2.339440 2.347033 4.867559 4.347735 20 C 7.382440 4.115813 2.357923 4.138550 4.572966 21 C 5.876641 3.473830 5.731815 4.168591 1.341998 22 C 1.713969 5.994547 10.128738 5.049539 5.792120 23 C 7.491778 3.597001 1.341043 4.996301 4.861072 24 C 3.977936 7.602625 11.069883 5.075487 6.561583 25 C 7.021419 5.090712 6.192244 3.991886 2.086369 26 C 4.708572 8.707212 12.385316 6.452551 7.717479 27 C 4.964608 7.998729 10.972961 4.763787 6.602201 28 C 6.082429 9.971766 13.471557 7.362478 8.728391 29 C 6.284086 9.357185 12.179871 5.931393 7.756037 30 C 6.762600 10.267213 13.381586 7.142128 8.748577 31 C 8.187966 11.652183 14.628424 8.364030 9.983905 32 H 2.799622 2.381622 6.073994 3.308868 4.055260 33 H 3.260598 3.879935 7.413525 2.557238 2.075300 34 H 3.274418 2.286754 6.393145 3.354398 2.058640 35 H 4.394227 4.989211 6.953531 2.516414 5.171826 36 H 4.824112 3.972144 5.470339 3.102526 5.121577 37 H 3.893252 4.674584 7.092395 3.844132 5.910813 38 H 5.154299 4.562742 6.351211 0.976446 2.469630 39 H 6.420030 4.494167 4.502894 2.327446 3.853969 40 H 6.955487 2.578363 2.609984 5.840426 5.031968 41 H 8.335922 5.200134 2.599296 4.761566 5.390487 42 H 5.764213 3.041656 5.746416 4.830853 2.129372 43 H 2.451574 6.802575 11.089160 6.083430 6.594739 44 H 7.967118 6.092791 6.628309 4.585796 3.127419 45 H 4.443003 8.699255 12.642759 6.964585 7.987423 46 H 4.885011 7.359803 10.033392 3.818026 5.915154 47 H 6.789381 10.842274 14.475493 8.408988 9.652571 48 H 7.107213 9.822875 12.280793 6.081734 8.045096 6 7 8 9 10 6 N 0.000000 7 N 5.102246 0.000000 8 N 6.962408 2.256502 0.000000 9 N 7.600457 10.645725 12.752797 0.000000 10 C 3.180959 2.946543 4.380332 10.280600 0.000000 11 C 2.481331 4.441188 5.821677 10.017986 1.556832 12 C 3.540594 2.417661 3.596303 10.323283 1.549594 13 C 4.625191 3.312599 4.120133 11.713265 1.531712 14 C 3.005893 5.362753 6.863181 10.067507 2.545410 15 C 1.296058 4.891708 6.454526 8.858748 2.527378 16 C 5.493764 4.140318 4.272347 12.835256 2.571047 17 C 5.436959 3.610972 4.434616 12.073206 2.543502 18 C 1.375158 5.966426 7.766620 6.859905 4.372919 19 C 6.825800 5.033744 4.722796 14.126718 3.861158 20 C 6.779371 4.596361 4.870405 13.425552 3.838605 21 C 6.037745 2.199207 1.322319 12.288494 3.504496 22 C 2.313810 6.415875 7.923596 7.771488 4.749073 23 C 7.357190 5.201341 4.986108 14.372411 4.327629 24 C 2.446966 6.678416 8.638373 5.392420 5.468737 25 C 6.415065 1.323830 1.353053 11.766582 4.038156 26 C 3.732531 7.885356 9.764864 4.832320 6.769552 27 C 2.823298 6.441322 8.571847 4.834790 5.502000 28 C 4.867137 8.735532 10.697488 3.509378 7.859324 29 C 4.207353 7.452542 9.616686 3.511854 6.793299 30 C 5.060503 8.545289 10.632862 2.592412 7.873155 31 C 6.455622 9.673762 11.778254 1.163095 9.187885 32 H 3.327577 4.928613 5.928366 10.927303 2.141985 33 H 2.959980 2.712983 4.211601 9.343090 2.162661 34 H 3.980186 3.297977 3.919007 10.976820 2.202735 35 H 2.758117 5.284292 7.046029 9.258785 2.814122 36 H 4.037986 5.455405 6.747178 11.013835 2.760630 37 H 3.259192 6.373848 7.828246 10.150133 3.496690 38 H 3.739737 1.953633 4.042725 9.569630 1.929140 39 H 5.192915 3.525427 4.780523 11.346988 2.703412 40 H 7.570205 5.852695 5.241099 14.983369 4.725387 41 H 7.517177 5.193808 5.485487 13.818746 4.710446 42 H 6.369785 3.226828 2.152147 12.899194 3.902478 43 H 3.357138 7.250615 8.661659 7.742302 5.762667 44 H 7.132251 2.102471 2.148144 11.956879 4.873165 45 H 4.091623 8.320714 10.051243 5.636787 7.076577 46 H 2.444203 5.663594 7.849825 5.658016 4.701774 47 H 5.835123 9.702623 11.605969 3.487271 8.848401 48 H 4.841721 7.568955 9.783955 3.491764 7.113577 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880422 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549967 3.642854 1.395767 3.601159 4.884311 18 C 3.663611 4.371768 5.852718 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822766 20 C 4.729933 4.799968 2.439699 4.669313 6.144041 21 C 4.799371 2.524884 3.396943 5.990150 5.387965 22 C 3.912727 4.484230 6.145718 4.781235 2.437343 23 C 5.070391 5.069188 2.796047 5.194127 6.515619 24 C 4.920591 5.483941 6.970593 5.317217 3.576232 25 C 5.569167 3.463338 4.003406 6.467172 6.132842 26 C 6.151600 6.644092 8.278205 6.580344 4.721846 27 C 5.190711 5.701148 6.951216 5.363721 4.109382 28 C 7.339793 7.762506 9.368959 7.652160 5.968763 29 C 6.551825 6.969481 8.214743 6.629822 5.495022 30 C 7.515408 7.907686 9.344763 7.677374 6.295498 31 C 8.888672 9.227593 10.637524 8.981041 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845614 1.092650 3.454757 4.176904 2.610201 34 H 2.741755 1.088957 2.866750 4.219558 3.051483 35 H 2.160799 4.173319 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704253 4.013087 1.093147 2.734700 38 H 3.223484 2.413267 2.709761 3.774832 3.728332 39 H 3.727192 3.887348 2.128965 3.585340 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473931 41 H 5.610795 5.714737 3.426387 5.366727 6.999421 42 H 4.960714 2.863731 3.701962 6.235201 5.548603 43 H 4.950111 5.345786 7.143918 5.831278 3.498589 44 H 6.420019 4.446006 4.796294 7.181276 6.979341 45 H 6.339332 6.843922 8.563877 6.879206 4.850099 46 H 4.531410 5.076796 6.085980 4.612414 3.697333 47 H 8.283443 8.680557 10.363706 8.624427 6.868944 48 H 7.015919 7.390515 8.451716 6.966325 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747346 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417148 4.103815 6.807890 4.130216 4.723704 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387978 24 C 7.865157 7.703646 1.467805 9.218403 9.079862 25 C 4.582541 4.099700 7.261286 5.181079 4.747030 26 C 9.092608 9.071442 2.508776 10.460333 10.444092 27 C 8.030587 7.448690 2.476562 9.331247 8.825805 28 C 10.275566 10.049381 3.777756 11.633851 11.432993 29 C 9.344925 8.606023 3.756577 10.625774 9.969508 30 C 10.392744 9.845532 4.267535 11.713215 11.222279 31 C 11.731306 11.053831 5.696823 13.035218 12.418191 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576216 5.447885 5.721539 34 H 2.914149 4.171972 4.665158 4.198053 5.169109 35 H 4.575885 3.812386 4.067586 5.600030 4.977794 36 H 3.399732 2.967745 5.339085 4.184388 3.826426 37 H 4.577054 4.602293 4.331058 5.543171 5.560886 38 H 3.984041 2.882580 4.847210 5.034264 4.194023 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845286 2.167312 8.855233 3.403045 1.084565 42 H 3.320364 4.597804 7.070786 3.958585 5.097456 43 H 7.550588 8.273168 2.218366 8.902947 9.538851 44 H 5.463952 4.625816 7.983089 5.940672 5.159621 45 H 9.235526 9.481425 2.741139 10.607375 10.829536 46 H 7.247080 6.471924 2.660819 8.502536 7.838274 47 H 11.219622 11.088383 4.657047 12.587211 12.470981 48 H 9.670083 8.673515 4.626602 10.893235 10.000720 21 22 23 24 25 21 C 0.000000 22 C 6.829434 0.000000 23 C 4.713162 8.822863 0.000000 24 C 7.815461 2.537918 9.737219 0.000000 25 C 2.086972 7.640472 5.231010 7.968325 0.000000 26 C 8.917562 3.035368 11.051383 1.402877 9.143510 27 C 7.919616 3.766432 9.657658 1.403077 7.714459 28 C 9.954423 4.416509 12.138671 2.424502 9.966878 29 C 9.068066 4.950278 10.879324 2.424609 8.669189 30 C 10.025647 5.215752 12.064660 2.800011 9.754417 31 C 11.255646 6.621426 13.323850 4.229327 10.833243 32 H 4.794828 4.236005 4.840826 5.688540 5.922406 33 H 3.252651 3.763327 6.105228 4.577669 3.887588 34 H 2.649064 4.456846 5.153438 5.924507 4.131686 35 H 6.297633 4.863582 5.741084 4.854748 6.446498 36 H 5.964917 5.804038 4.338233 6.371786 6.410813 37 H 6.875217 4.702627 5.954683 5.379265 7.495092 38 H 3.676754 5.578003 5.087419 5.513405 3.139375 39 H 4.575439 7.201776 3.376996 7.304221 4.136879 40 H 4.611767 8.511837 2.163332 9.949846 5.906655 41 H 5.541812 9.383765 2.145451 9.744812 5.234351 42 H 1.080808 6.889376 4.799785 8.197959 3.146937 43 H 7.558632 1.081069 9.793959 2.946645 8.433479 44 H 3.131877 8.475292 5.779020 8.553488 1.081059 45 H 9.109990 2.745812 11.316196 2.163445 9.561177 46 H 7.254012 4.022261 8.733373 2.146481 6.938789 47 H 10.843009 5.084530 13.140600 3.409980 10.914746 48 H 9.361463 5.891432 11.013596 3.410165 8.730170 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127530 8.077195 7.505800 8.383891 33 H 5.690332 4.832173 6.773180 6.067593 6.938390 34 H 6.973456 6.357875 8.186589 7.667401 8.495845 35 H 6.174790 4.652557 7.111885 5.832424 6.968715 36 H 7.656758 6.333055 8.709096 7.565839 8.673109 37 H 6.516021 5.584944 7.613680 6.829654 7.754286 38 H 6.856334 5.120967 7.694567 6.191339 7.408907 39 H 8.699061 6.870084 9.567974 7.933638 9.231420 40 H 11.135137 10.169965 12.358017 11.492369 12.525595 41 H 11.131714 9.360054 12.045605 10.422531 11.726640 42 H 9.235083 8.464883 10.355040 9.672239 10.556916 43 H 2.934253 4.309059 4.265956 5.311094 5.296438 44 H 9.730979 8.148881 10.445556 8.983879 10.106333 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250136 3.316147 0.000000 34 H 9.856613 2.587002 1.779317 0.000000 35 H 8.208818 3.061826 4.260696 4.715315 0.000000 36 H 9.947952 2.505960 4.735146 4.531408 1.776324 37 H 9.061610 2.488038 4.899695 4.856966 1.774671 38 H 8.570440 4.032745 2.550152 3.470676 3.470064 39 H 10.370784 4.283730 4.506146 4.628508 3.475038 40 H 13.874471 4.519462 6.127197 4.670323 6.485315 41 H 12.857265 5.782256 6.574380 6.174249 5.530604 42 H 11.835419 4.719745 3.649636 2.548351 6.702732 43 H 6.631404 5.175815 4.582210 5.222796 5.926082 44 H 11.089783 6.855888 4.776306 5.183149 7.044042 45 H 4.584501 6.847596 5.920746 7.007391 6.632503 46 H 4.601719 5.549504 4.321251 5.839576 3.811161 47 H 2.670963 8.961074 7.676659 9.038034 8.127290 48 H 2.672963 8.032909 6.545554 8.189628 6.060294 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088296 4.639653 2.414609 0.000000 40 H 5.007024 6.211944 6.009323 4.953640 0.000000 41 H 4.482186 6.253612 4.750751 2.505188 4.301126 42 H 6.199944 7.012998 4.499763 5.237892 4.202582 43 H 6.851014 5.680483 6.555428 8.257255 9.353652 44 H 7.085195 8.241494 3.659493 4.497563 6.696782 45 H 7.965996 6.713482 7.401210 9.220220 11.194677 46 H 5.503706 4.984966 4.189099 5.838887 9.392124 47 H 9.694864 8.521730 8.734337 10.631883 13.275114 48 H 7.813028 7.251722 6.267093 7.895844 11.816498 41 42 43 44 45 41 H 0.000000 42 H 6.004478 0.000000 43 H 10.426352 7.552419 0.000000 44 H 5.442954 4.163520 9.270925 0.000000 45 H 11.588510 9.306020 2.292174 10.230941 0.000000 46 H 8.328689 7.862741 4.770690 7.345216 4.296478 47 H 13.103766 11.198945 4.726712 11.402290 2.462743 48 H 10.348068 10.056268 6.330298 8.923016 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4990651459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4447167617 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2259 1856. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000165 -0.000000255 -0.000000487 2 9 0.000000196 -0.000000202 0.000000221 3 9 -0.000000274 0.000000896 0.000000791 4 8 -0.000000056 0.000000358 0.000000216 5 7 0.000000261 0.000000082 0.000000936 6 7 -0.000000182 0.000000082 -0.000000539 7 7 -0.000000048 -0.000000058 0.000000689 8 7 0.000000067 -0.000000256 0.000001270 9 7 -0.000000188 -0.000000198 -0.000000931 10 6 -0.000000004 0.000000036 0.000000148 11 6 -0.000000125 0.000000027 -0.000000282 12 6 0.000000218 -0.000000214 0.000000449 13 6 -0.000000149 0.000000331 0.000000289 14 6 -0.000000290 0.000000254 -0.000000609 15 6 0.000000186 -0.000000710 -0.000000484 16 6 0.000000012 0.000000151 0.000000400 17 6 -0.000000244 0.000000712 0.000000517 18 6 -0.000000058 -0.000000339 -0.000000627 19 6 0.000000029 0.000000338 0.000000589 20 6 -0.000000321 0.000000904 0.000000620 21 6 0.000000499 -0.000000053 0.000001273 22 6 0.000000388 -0.000001247 -0.000000604 23 6 -0.000000230 0.000000723 0.000000559 24 6 0.000000141 -0.000000395 -0.000000624 25 6 0.000000599 0.000000722 0.000001676 26 6 0.000000158 -0.000000739 -0.000000872 27 6 -0.000000177 -0.000000103 -0.000000631 28 6 0.000000059 -0.000000631 -0.000000941 29 6 -0.000000055 -0.000000046 -0.000000674 30 6 0.000000005 -0.000000289 -0.000000835 31 6 -0.000000144 -0.000000306 -0.000000935 32 1 0.000000005 -0.000000146 -0.000000288 33 1 0.000000306 -0.000000313 0.000000343 34 1 0.000000336 -0.000000421 0.000000361 35 1 -0.000000410 0.000000418 -0.000000511 36 1 -0.000000381 0.000000478 -0.000000437 37 1 -0.000000347 0.000000189 -0.000000835 38 1 -0.000000085 0.000000430 0.000000472 39 1 -0.000000364 0.000000844 0.000000419 40 1 0.000000036 0.000000188 0.000000546 41 1 -0.000000467 0.000001201 0.000000684 42 1 0.000000510 -0.000000287 0.000001044 43 1 0.000000389 -0.000001158 -0.000000756 44 1 0.000000169 0.000000511 0.000001536 45 1 0.000000231 -0.000000965 -0.000001025 46 1 -0.000000219 0.000000102 -0.000000431 47 1 0.000000147 -0.000000864 -0.000001128 48 1 -0.000000290 0.000000219 -0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001676 RMS 0.000000551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000060 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= -3.91D-11 DEPred=-3.21D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-9.80361769D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Quartic linear search produced a step of -0.18515. Iteration 1 RMS(Cart)= 0.00000449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 -0.00000 0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 -0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 0.00000 -0.00000 0.00000 0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 0.00000 -0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 0.00000 0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 -0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 -0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 -0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 -0.00000 0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 -0.00000 0.00000 0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 -0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 -0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 -0.00000 0.00000 2.62987 R31 2.04930 -0.00000 -0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 -0.00000 -0.00000 0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 -0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 -0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 0.00000 -0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 -0.00000 -0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 -0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 -0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 -0.00000 -0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 -0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 -0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 -0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 -0.00000 0.00000 0.00000 1.92501 A19 1.91059 -0.00000 -0.00000 0.00000 0.00000 1.91059 A20 1.88478 0.00000 -0.00000 0.00000 0.00000 1.88478 A21 1.91841 0.00000 0.00000 -0.00000 0.00000 1.91841 A22 1.90278 0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 -0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 -0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 -0.00000 0.00000 0.00000 1.92875 A32 1.92375 -0.00000 -0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 -0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 -0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 -0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 -0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 -0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 -0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 -0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 -0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 -0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 -0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 -0.00000 -0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 -0.00000 0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 -0.00000 0.00000 2.25076 A60 2.06930 -0.00000 -0.00000 0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 -0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 -0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 -0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 0.00000 -0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 -0.00000 -0.00000 0.00000 -0.00000 2.07157 A74 2.10450 0.00000 -0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 0.00000 2.09019 A76 2.10314 -0.00000 -0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 -0.00000 0.00000 0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 -0.00000 -0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 0.00000 2.09596 A84 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D1 0.00527 -0.00000 -0.00000 -0.00001 -0.00001 0.00526 D2 -3.12071 -0.00000 -0.00000 0.00000 -0.00000 -3.12072 D3 -0.00481 0.00000 0.00000 0.00001 0.00001 -0.00480 D4 3.12486 0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84285 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 -0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01687 0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 -0.00000 -0.00000 0.00000 0.00000 1.93617 D14 -2.27057 -0.00000 -0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 -0.00000 -0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02249 D17 3.12512 -0.00000 -0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00001 0.00001 -0.00411 D21 3.12128 0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12614 -0.00000 -0.00000 -0.00000 -0.00000 -3.12614 D24 -0.00321 -0.00000 -0.00000 -0.00001 -0.00001 -0.00322 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 -0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 -0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00001 0.00001 -0.00968 D29 3.13964 -0.00000 -0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 -0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 -0.00000 -0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 -0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 -0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 -0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04855 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00001 -0.00001 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23445 -0.00000 0.00000 -0.00001 -0.00001 -2.23447 D66 0.92454 0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14731 -0.00000 0.00000 -0.00001 -0.00001 -0.14733 D68 3.01168 0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 -0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 -0.00000 0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 -0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 -0.00000 0.00000 0.00000 3.13549 D84 -0.00693 -0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D85 0.00369 -0.00000 -0.00000 -0.00001 -0.00001 0.00368 D86 -3.12476 -0.00000 -0.00000 0.00000 -0.00000 -3.12476 D87 3.12872 -0.00000 -0.00000 -0.00001 -0.00001 3.12871 D88 0.00028 0.00000 -0.00000 0.00000 0.00000 0.00028 D89 -2.95820 -0.00000 -0.00001 0.00002 0.00000 -2.95820 D90 0.18625 -0.00000 -0.00001 0.00002 0.00000 0.18625 D91 0.20056 -0.00000 -0.00002 0.00002 0.00000 0.20056 D92 -2.93818 -0.00000 -0.00002 0.00002 0.00000 -2.93818 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 -0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 -0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 0.00000 0.00000 -3.12972 D102 0.02616 -0.00000 -0.00000 0.00000 -0.00000 0.02616 D103 0.00902 0.00000 -0.00000 0.00000 0.00000 0.00902 D104 -3.11828 -0.00000 -0.00000 0.00000 0.00000 -3.11828 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 -0.00000 0.00000 -0.00754 D108 3.13730 -0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 -0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 -0.00000 -0.00000 0.00000 0.00000 3.13969 D116 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 -0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 0.00000 0.00000 -0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 0.00000 0.00000 0.00340 D122 -3.14117 0.00000 -0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.252076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748105 -1.666324 2.622488 2 9 0 -3.555399 -0.966407 1.769295 3 9 0 -6.962337 -0.892112 -1.447334 4 8 0 -0.771057 0.250103 -1.225936 5 7 0 -2.107290 1.983595 0.748223 6 7 0 1.548477 -1.080829 0.259656 7 7 0 -1.831404 2.689219 -0.369670 8 7 0 -3.692638 3.487775 0.625275 9 7 0 8.589020 0.983222 -1.724633 10 6 0 -1.492579 -0.226754 -0.115883 11 6 0 -0.878226 -1.597556 0.293014 12 6 0 -1.353533 0.788753 1.046293 13 6 0 -2.971504 -0.419545 -0.464817 14 6 0 -0.803506 -2.546904 -0.904043 15 6 0 0.481441 -1.427267 0.908641 16 6 0 -3.932298 -0.775421 0.481625 17 6 0 -3.422677 -0.232982 -1.772411 18 6 0 2.645159 -0.978006 1.082927 19 6 0 -5.275447 -0.939932 0.183825 20 6 0 -4.760320 -0.388434 -2.123522 21 6 0 -3.225107 2.461881 1.316277 22 6 0 2.398283 -1.257571 2.404489 23 6 0 -5.667544 -0.739283 -1.133406 24 6 0 3.930254 -0.573913 0.500098 25 6 0 -2.810316 3.580031 -0.396365 26 6 0 5.129168 -0.655877 1.223943 27 6 0 3.962948 -0.088718 -0.816010 28 6 0 6.328592 -0.255241 0.657048 29 6 0 5.157634 0.313140 -1.393418 30 6 0 6.348407 0.233657 -0.657672 31 6 0 7.583536 0.646730 -1.246548 32 1 0 -1.543336 -2.020636 1.053524 33 1 0 -0.298605 1.051323 1.156143 34 1 0 -1.723739 0.385131 1.987497 35 1 0 -0.125568 -2.143524 -1.657493 36 1 0 -1.792201 -2.676844 -1.352155 37 1 0 -0.433341 -3.525590 -0.587621 38 1 0 -0.968634 1.203502 -1.299703 39 1 0 -2.689895 0.035166 -2.525503 40 1 0 -5.988764 -1.212166 0.953028 41 1 0 -5.102122 -0.241730 -3.142311 42 1 0 -3.647406 2.040623 2.217582 43 1 0 3.080203 -1.234523 3.243039 44 1 0 -2.879195 4.322342 -1.179256 45 1 0 5.130935 -1.048434 2.236097 46 1 0 3.033759 -0.031008 -1.373115 47 1 0 7.253818 -0.322669 1.220352 48 1 0 5.177842 0.690829 -2.410775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442743 0.000000 3 F 8.752930 4.686091 0.000000 4 O 4.559706 4.266599 6.299652 0.000000 5 N 4.998806 3.441238 6.054886 2.947510 0.000000 6 N 2.562494 5.323687 8.682360 3.059183 4.795208 7 N 5.880275 4.572848 6.349313 2.794067 1.350446 8 N 7.090402 4.600799 5.845515 4.737630 2.188836 9 N 9.348663 12.786536 15.666476 9.401979 11.023920 10 C 3.819909 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813457 12 C 3.595647 2.907151 6.364131 2.406750 1.443829 13 C 4.992134 2.373025 4.137077 2.422745 2.827262 14 C 3.952131 4.149413 6.400367 2.815656 4.995524 15 C 1.750866 4.153214 7.826036 2.989772 4.285001 16 C 5.223331 1.355221 3.593833 3.736430 3.318720 17 C 6.226157 3.619283 3.615152 2.750108 3.605143 18 C 2.538276 6.238441 9.935471 4.302282 5.609713 19 C 6.538953 2.339440 2.347033 4.867560 4.347732 20 C 7.382436 4.115813 2.357923 4.138551 4.572965 21 C 5.876622 3.473827 5.731814 4.168593 1.341998 22 C 1.713969 5.994546 10.128737 5.049533 5.792112 23 C 7.491775 3.597001 1.341043 4.996302 4.861070 24 C 3.977936 7.602625 11.069882 5.075483 6.561581 25 C 7.021401 5.090710 6.192243 3.991889 2.086369 26 C 4.708572 8.707212 12.385315 6.452547 7.717476 27 C 4.964607 7.998729 10.972960 4.763784 6.602203 28 C 6.082429 9.971767 13.471556 7.362474 8.728391 29 C 6.284085 9.357186 12.179870 5.931391 7.756040 30 C 6.762600 10.267214 13.381585 7.142126 8.748579 31 C 8.187965 11.652184 14.628424 8.364028 9.983908 32 H 2.799623 2.381621 6.073996 3.308868 4.055258 33 H 3.260579 3.879935 7.413525 2.557237 2.075300 34 H 3.274400 2.286754 6.393146 3.354397 2.058640 35 H 4.394231 4.989210 6.953531 2.516416 5.171827 36 H 4.824116 3.972142 5.470341 3.102529 5.121578 37 H 3.893261 4.674582 7.092398 3.844133 5.910812 38 H 5.154287 4.562741 6.351210 0.976446 2.469632 39 H 6.420025 4.494167 4.502894 2.327447 3.853970 40 H 6.955485 2.578363 2.609984 5.840426 5.031966 41 H 8.335919 5.200134 2.599296 4.761567 5.390487 42 H 5.764193 3.041653 5.746417 4.830855 2.129372 43 H 2.451574 6.802574 11.089159 6.083424 6.594730 44 H 7.967100 6.092788 6.628306 4.585799 3.127419 45 H 4.443004 8.699254 12.642758 6.964581 7.987419 46 H 4.885010 7.359804 10.033391 3.818025 5.915157 47 H 6.789381 10.842274 14.475492 8.408984 9.652569 48 H 7.107213 9.822877 12.280793 6.081734 8.045101 6 7 8 9 10 6 N 0.000000 7 N 5.102246 0.000000 8 N 6.962407 2.256502 0.000000 9 N 7.600458 10.645731 12.752803 0.000000 10 C 3.180958 2.946543 4.380332 10.280601 0.000000 11 C 2.481331 4.441187 5.821676 10.017987 1.556832 12 C 3.540592 2.417661 3.596302 10.323285 1.549593 13 C 4.625190 3.312596 4.120131 11.713266 1.531712 14 C 3.005893 5.362753 6.863181 10.067507 2.545411 15 C 1.296058 4.891706 6.454523 8.858749 2.527377 16 C 5.493764 4.140314 4.272343 12.835257 2.571047 17 C 5.436957 3.610969 4.434615 12.073205 2.543502 18 C 1.375158 5.966422 7.766616 6.859905 4.372917 19 C 6.825799 5.033740 4.722791 14.126719 3.861158 20 C 6.779370 4.596357 4.870404 13.425551 3.838605 21 C 6.037744 2.199207 1.322319 12.288498 3.504496 22 C 2.313810 6.415868 7.923587 7.771488 4.749070 23 C 7.357189 5.201336 4.986104 14.372411 4.327629 24 C 2.446966 6.678415 8.638372 5.392420 5.468736 25 C 6.415065 1.323830 1.353053 11.766587 4.038157 26 C 3.732531 7.885356 9.764862 4.832320 6.769551 27 C 2.823298 6.441324 8.571849 4.834790 5.502000 28 C 4.867137 8.735533 10.697488 3.509377 7.859323 29 C 4.207354 7.452547 9.616691 3.511854 6.793299 30 C 5.060503 8.545293 10.632866 2.592412 7.873155 31 C 6.455622 9.673767 11.778259 1.163095 9.187886 32 H 3.327577 4.928610 5.928363 10.927304 2.141985 33 H 2.959978 2.712984 4.211601 9.343093 2.162661 34 H 3.980184 3.297977 3.919007 10.976822 2.202735 35 H 2.758117 5.284294 7.046030 9.258785 2.814122 36 H 4.037985 5.455406 6.747179 11.013835 2.760631 37 H 3.259192 6.373848 7.828246 10.150132 3.496690 38 H 3.739735 1.953634 4.042727 9.569631 1.929140 39 H 5.192913 3.525425 4.780524 11.346987 2.703412 40 H 7.570205 5.852690 5.241094 14.983370 4.725387 41 H 7.517176 5.193804 5.485486 13.818744 4.710446 42 H 6.369783 3.226828 2.152147 12.899197 3.902478 43 H 3.357138 7.250607 8.661649 7.742301 5.762663 44 H 7.132251 2.102471 2.148145 11.956886 4.873166 45 H 4.091622 8.320711 10.051238 5.636787 7.076574 46 H 2.444204 5.663598 7.849829 5.658016 4.701775 47 H 5.835123 9.702623 11.605969 3.487270 8.848400 48 H 4.841722 7.568963 9.783963 3.491764 7.113579 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880420 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395767 3.601160 4.884310 18 C 3.663611 4.371764 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396943 5.990151 5.387962 22 C 3.912727 4.484224 6.145716 4.781236 2.437344 23 C 5.070392 5.069188 2.796047 5.194128 6.515619 24 C 4.920591 5.483940 6.970592 5.317217 3.576232 25 C 5.569167 3.463338 4.003407 6.467176 6.132840 26 C 6.151599 6.644090 8.278203 6.580344 4.721846 27 C 5.190712 5.701148 6.951216 5.363722 4.109382 28 C 7.339793 7.762505 9.368957 7.652160 5.968762 29 C 6.551826 6.969483 8.214743 6.629821 5.495023 30 C 7.515408 7.907687 9.344763 7.677374 6.295498 31 C 8.888672 9.227594 10.637524 8.981040 7.706235 32 H 1.095328 2.815802 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610198 34 H 2.741753 1.088957 2.866751 4.219557 3.051480 35 H 2.160799 4.173320 3.534675 1.090872 2.732495 36 H 2.169515 4.237375 2.696947 1.093255 3.441234 37 H 2.165815 4.704251 4.013087 1.093147 2.734701 38 H 3.223484 2.413268 2.709761 3.774833 3.728330 39 H 3.727192 3.887349 2.128965 3.585343 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473931 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701963 6.235200 5.548600 43 H 4.950111 5.345779 7.143916 5.831280 3.498589 44 H 6.420020 4.446006 4.796294 7.181280 6.979340 45 H 6.339331 6.843918 8.563875 6.879206 4.850098 46 H 4.531411 5.076798 6.085979 4.612414 3.697334 47 H 8.283443 8.680556 10.363705 8.624427 6.868944 48 H 7.015920 7.390519 8.451717 6.966325 6.128706 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747344 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091355 2.427624 0.000000 21 C 3.417146 4.103817 6.807885 4.130214 4.723705 22 C 6.633712 7.237393 1.373183 7.994897 8.514921 23 C 2.370803 2.388325 8.606402 1.388920 1.387978 24 C 7.865156 7.703644 1.467805 9.218402 9.079860 25 C 4.582540 4.099702 7.261282 5.181077 4.747031 26 C 9.092607 9.071440 2.508776 10.460332 10.444090 27 C 8.030587 7.448688 2.476563 9.331247 8.825804 28 C 10.275565 10.049379 3.777756 11.633850 11.432991 29 C 9.344925 8.606022 3.756578 10.625774 9.969507 30 C 10.392745 9.845530 4.267535 11.713215 11.222278 31 C 11.731306 11.053830 5.696823 13.035218 12.418189 32 H 2.754046 3.835823 4.316415 3.981576 4.806942 33 H 4.122584 4.470536 3.576211 5.447885 5.721538 34 H 2.914149 4.171973 4.665154 4.198053 5.169110 35 H 4.575885 3.812387 4.067587 5.600030 4.977795 36 H 3.399732 2.967748 5.339086 4.184388 3.826428 37 H 4.577054 4.602295 4.331060 5.543171 5.560889 38 H 3.984040 2.882580 4.847206 5.034263 4.194022 39 H 3.353123 1.084445 6.519976 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845286 2.167312 8.855231 3.403045 1.084565 42 H 3.320364 4.597807 7.070781 3.958585 5.097458 43 H 7.550586 8.273165 2.218366 8.902946 9.538849 44 H 5.463949 4.625817 7.983085 5.940669 5.159621 45 H 9.235524 9.481422 2.741139 10.607374 10.829533 46 H 7.247080 6.471923 2.660819 8.502536 7.838273 47 H 11.219621 11.088382 4.657047 12.587211 12.470979 48 H 9.670084 8.673515 4.626602 10.893236 10.000719 21 22 23 24 25 21 C 0.000000 22 C 6.829425 0.000000 23 C 4.713162 8.822862 0.000000 24 C 7.815459 2.537918 9.737218 0.000000 25 C 2.086972 7.640463 5.231009 7.968324 0.000000 26 C 8.917559 3.035368 11.051382 1.402877 9.143507 27 C 7.919617 3.766432 9.657657 1.403077 7.714462 28 C 9.954422 4.416508 12.138670 2.424502 9.966877 29 C 9.068070 4.950278 10.879324 2.424609 8.669194 30 C 10.025649 5.215752 12.064660 2.800011 9.754420 31 C 11.255649 6.621426 13.323849 4.229327 10.833247 32 H 4.794825 4.236005 4.840828 5.688540 5.922405 33 H 3.252650 3.763318 6.105228 4.577667 3.887587 34 H 2.649063 4.456840 5.153439 5.924505 4.131686 35 H 6.297634 4.863583 5.741084 4.854748 6.446502 36 H 5.964918 5.804039 4.338234 6.371786 6.410817 37 H 6.875216 4.702630 5.954685 5.379265 7.495094 38 H 3.676756 5.577997 5.087418 5.513401 3.139379 39 H 4.575442 7.201774 3.376996 7.304219 4.136882 40 H 4.611764 8.511837 2.163332 9.949846 5.906652 41 H 5.541814 9.383763 2.145451 9.744810 5.234353 42 H 1.080808 6.889367 4.799787 8.197956 3.146937 43 H 7.558621 1.081069 9.793957 2.946645 8.433469 44 H 3.131877 8.475284 5.779017 8.553487 1.081059 45 H 9.109985 2.745811 11.316195 2.163445 9.561172 46 H 7.254015 4.022261 8.733372 2.146481 6.938793 47 H 10.843007 5.084529 13.140599 3.409980 10.914744 48 H 9.361469 5.891432 11.013596 3.410165 8.730178 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127531 8.077195 7.505801 8.383892 33 H 5.690330 4.832175 6.773179 6.067596 6.938391 34 H 6.973453 6.357876 8.186587 7.667403 8.495846 35 H 6.174790 4.652557 7.111885 5.832423 6.968715 36 H 7.656758 6.333055 8.709095 7.565839 8.673109 37 H 6.516021 5.584944 7.613680 6.829653 7.754286 38 H 6.856331 5.120966 7.694564 6.191340 7.408906 39 H 8.699059 6.870082 9.567971 7.933637 9.231419 40 H 11.135137 10.169965 12.358017 11.492370 12.525596 41 H 11.131712 9.360053 12.045603 10.422529 11.726638 42 H 9.235079 8.464884 10.355038 9.672241 10.556917 43 H 2.934253 4.309058 4.265955 5.311094 5.296437 44 H 9.730977 8.148884 10.445556 8.983885 10.106337 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250138 3.316145 0.000000 34 H 9.856615 2.586999 1.779317 0.000000 35 H 8.208818 3.061827 4.260696 4.715315 0.000000 36 H 9.947952 2.505960 4.735147 4.531407 1.776324 37 H 9.061609 2.488039 4.899694 4.856964 1.774671 38 H 8.570440 4.032744 2.550152 3.470676 3.470066 39 H 10.370782 4.283731 4.506146 4.628509 3.475039 40 H 13.874472 4.519463 6.127197 4.670323 6.485315 41 H 12.857263 5.782257 6.574380 6.174249 5.530605 42 H 11.835421 4.719741 3.649635 2.548350 6.702733 43 H 6.631403 5.175815 4.582201 5.222789 5.926083 44 H 11.089788 6.855887 4.776306 5.183149 7.044047 45 H 4.584501 6.847595 5.920742 7.007387 6.632503 46 H 4.601719 5.549505 4.321254 5.839578 3.811161 47 H 2.670963 8.961074 7.676657 9.038032 8.127290 48 H 2.672963 8.032911 6.545558 8.189632 6.060293 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967128 4.812267 0.000000 39 H 3.088300 4.639656 2.414609 0.000000 40 H 5.007024 6.211945 6.009322 4.953640 0.000000 41 H 4.482189 6.253615 4.750750 2.505188 4.301126 42 H 6.199944 7.012995 4.499765 5.237894 4.202581 43 H 6.851016 5.680487 6.555421 8.257252 9.353652 44 H 7.085200 8.241497 3.659496 4.497566 6.696778 45 H 7.965995 6.713482 7.401205 9.220217 11.194676 46 H 5.503706 4.984966 4.189099 5.838886 9.392124 47 H 9.694864 8.521730 8.734334 10.631881 13.275114 48 H 7.813027 7.251721 6.267095 7.895843 11.816499 41 42 43 44 45 41 H 0.000000 42 H 6.004481 0.000000 43 H 10.426350 7.552408 0.000000 44 H 5.442954 4.163520 9.270915 0.000000 45 H 11.588508 9.306013 2.292174 10.230936 0.000000 46 H 8.328687 7.862743 4.770690 7.345220 4.296477 47 H 13.103764 11.198942 4.726711 11.402289 2.462743 48 H 10.348067 10.056273 6.330298 8.923025 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864518 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4995951595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4452467359 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 921. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 921. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 263 162. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000522 -0.000001299 -0.000000682 2 9 0.000000164 -0.000000197 0.000000251 3 9 -0.000000311 0.000000881 0.000000777 4 8 -0.000000250 0.000000388 0.000000156 5 7 0.000000094 0.000000041 0.000000828 6 7 -0.000000064 -0.000000366 -0.000000666 7 7 0.000000382 0.000000476 0.000001298 8 7 0.000000514 0.000000413 0.000001865 9 7 -0.000000155 -0.000000199 -0.000000967 10 6 -0.000000038 0.000000112 0.000000231 11 6 -0.000000113 0.000000007 -0.000000317 12 6 0.000000212 -0.000000128 0.000000462 13 6 -0.000000098 0.000000335 0.000000212 14 6 -0.000000324 0.000000299 -0.000000513 15 6 -0.000000083 0.000000166 -0.000000224 16 6 0.000000088 0.000000152 0.000000385 17 6 -0.000000203 0.000000705 0.000000531 18 6 0.000000118 -0.000000694 -0.000000474 19 6 -0.000000029 0.000000335 0.000000568 20 6 -0.000000305 0.000000903 0.000000590 21 6 0.000000411 -0.000000393 0.000001016 22 6 0.000000108 -0.000000497 -0.000000514 23 6 -0.000000177 0.000000731 0.000000612 24 6 0.000000178 -0.000000522 -0.000000674 25 6 0.000000035 -0.000000126 0.000000857 26 6 0.000000289 -0.000000621 -0.000000859 27 6 -0.000000108 -0.000000132 -0.000000741 28 6 0.000000034 -0.000000630 -0.000001189 29 6 0.000000132 0.000000017 -0.000000523 30 6 0.000000107 -0.000000274 -0.000000890 31 6 -0.000000514 -0.000000388 -0.000000725 32 1 0.000000039 -0.000000214 -0.000000320 33 1 0.000000186 -0.000000279 0.000000323 34 1 0.000000343 -0.000000372 0.000000313 35 1 -0.000000373 0.000000444 -0.000000541 36 1 -0.000000375 0.000000493 -0.000000419 37 1 -0.000000336 0.000000158 -0.000000851 38 1 -0.000000065 0.000000360 0.000000468 39 1 -0.000000361 0.000000847 0.000000418 40 1 0.000000048 0.000000187 0.000000562 41 1 -0.000000468 0.000001196 0.000000679 42 1 0.000000489 -0.000000272 0.000001020 43 1 0.000000351 -0.000001082 -0.000000804 44 1 0.000000152 0.000000564 0.000001558 45 1 0.000000235 -0.000000977 -0.000001018 46 1 -0.000000247 0.000000130 -0.000000434 47 1 0.000000097 -0.000000893 -0.000001125 48 1 -0.000000335 0.000000216 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001865 RMS 0.000000557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000442 RMS 0.000000077 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= 3.68D-11 DEPred=-1.25D-11 R=-2.94D+00 Trust test=-2.94D+00 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.21945714D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960879D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 -0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 -0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 -0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00001 0.00001 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D3 -0.00480 -0.00000 0.00000 -0.00001 -0.00001 -0.00481 D4 3.12487 -0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00001 0.00001 -0.75877 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00001 -0.00001 3.00361 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00001 -0.00001 1.93617 D14 -2.27056 0.00000 0.00000 -0.00001 -0.00001 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00001 -0.00001 -0.20050 D16 -0.02249 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00001 0.00001 0.15702 D20 -0.00411 -0.00000 0.00000 -0.00001 -0.00001 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00322 0.00000 0.00000 0.00001 0.00001 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00001 0.00001 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00001 -0.00001 -0.00969 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00001 0.00001 -0.91611 D31 1.23792 -0.00000 0.00000 0.00001 0.00001 1.23793 D32 -2.99483 0.00000 0.00000 0.00001 0.00001 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98586 D34 -0.83183 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00001 0.00001 1.21862 D36 1.18900 -0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94014 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16895 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 -0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00002 0.00002 1.88659 D64 -1.23761 0.00000 0.00000 0.00001 0.00001 -1.23760 D65 -2.23447 0.00000 0.00000 0.00002 0.00002 -2.23444 D66 0.92454 -0.00000 0.00000 0.00001 0.00001 0.92455 D67 -0.14733 0.00000 0.00000 0.00002 0.00002 -0.14730 D68 3.01168 -0.00000 0.00000 0.00001 0.00001 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00001 0.00001 0.00369 D86 -3.12476 0.00000 0.00000 -0.00000 -0.00000 -3.12476 D87 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95820 -0.00000 0.00000 -0.00002 -0.00002 -2.95822 D90 0.18625 -0.00000 0.00000 -0.00002 -0.00002 0.18623 D91 0.20056 -0.00000 0.00000 -0.00002 -0.00002 0.20054 D92 -2.93818 -0.00000 0.00000 -0.00002 -0.00002 -2.93820 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 0.00000 0.00000 -0.00000 -0.00000 0.02616 D103 0.00902 -0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00000 -0.00000 -3.11829 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 -0.00000 0.00000 0.00000 0.00000 -0.00754 D108 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12314 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.152101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748111 -1.666372 2.622479 2 9 0 -3.555395 -0.966399 1.769301 3 9 0 -6.962342 -0.892107 -1.447320 4 8 0 -0.771061 0.250099 -1.225942 5 7 0 -2.107281 1.983599 0.748218 6 7 0 1.548475 -1.080830 0.259656 7 7 0 -1.831392 2.689221 -0.369676 8 7 0 -3.692627 3.487781 0.625265 9 7 0 8.589012 0.983248 -1.724624 10 6 0 -1.492579 -0.226755 -0.115885 11 6 0 -0.878227 -1.597558 0.293011 12 6 0 -1.353528 0.788754 1.046289 13 6 0 -2.971505 -0.419543 -0.464814 14 6 0 -0.803509 -2.546904 -0.904048 15 6 0 0.481440 -1.427274 0.908639 16 6 0 -3.932298 -0.775416 0.481631 17 6 0 -3.422681 -0.232984 -1.772407 18 6 0 2.645159 -0.978019 1.082926 19 6 0 -5.275447 -0.939926 0.183836 20 6 0 -4.760325 -0.388434 -2.123515 21 6 0 -3.225099 2.461886 1.316268 22 6 0 2.398285 -1.257601 2.404486 23 6 0 -5.667548 -0.739279 -1.133395 24 6 0 3.930253 -0.573917 0.500100 25 6 0 -2.810307 3.580029 -0.396378 26 6 0 5.129166 -0.655865 1.223949 27 6 0 3.962947 -0.088728 -0.816011 28 6 0 6.328588 -0.255223 0.657056 29 6 0 5.157632 0.313138 -1.393417 30 6 0 6.348403 0.233668 -0.657666 31 6 0 7.583530 0.646750 -1.246540 32 1 0 -1.543339 -2.020639 1.053520 33 1 0 -0.298599 1.051322 1.156136 34 1 0 -1.723733 0.385136 1.987494 35 1 0 -0.125570 -2.143523 -1.657497 36 1 0 -1.792204 -2.676840 -1.352162 37 1 0 -0.433347 -3.525591 -0.587628 38 1 0 -0.968633 1.203499 -1.299708 39 1 0 -2.689900 0.035161 -2.525502 40 1 0 -5.988763 -1.212157 0.953041 41 1 0 -5.102131 -0.241732 -3.142303 42 1 0 -3.647399 2.040632 2.217574 43 1 0 3.080206 -1.234567 3.243034 44 1 0 -2.879184 4.322339 -1.179270 45 1 0 5.130932 -1.048415 2.236106 46 1 0 3.033759 -0.031029 -1.373119 47 1 0 7.253812 -0.322639 1.220364 48 1 0 5.177839 0.690822 -2.410775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442751 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559724 4.266599 6.299651 0.000000 5 N 4.998840 3.441240 6.054889 2.947509 0.000000 6 N 2.562493 5.323684 8.682360 3.059186 4.795202 7 N 5.880307 4.572852 6.349321 2.794067 1.350446 8 N 7.090437 4.600801 5.845516 4.737626 2.188836 9 N 9.348664 12.786526 15.666475 9.401976 11.023897 10 C 3.819924 2.890711 5.668661 1.407197 2.451570 11 C 2.841854 3.121702 6.367327 2.394272 3.813459 12 C 3.595678 2.907152 6.364132 2.406750 1.443829 13 C 4.992144 2.373026 4.137077 2.422744 2.827264 14 C 3.952120 4.149418 6.400368 2.815652 4.995524 15 C 1.750865 4.153213 7.826035 2.989778 4.285004 16 C 5.223338 1.355221 3.593833 3.736430 3.318723 17 C 6.226165 3.619283 3.615152 2.750106 3.605144 18 C 2.538276 6.238439 9.935472 4.302291 5.609714 19 C 6.538957 2.339440 2.347034 4.867559 4.347735 20 C 7.382442 4.115813 2.357923 4.138549 4.572968 21 C 5.876657 3.473827 5.731812 4.168589 1.341998 22 C 1.713969 5.994545 10.128737 5.049546 5.792126 23 C 7.491780 3.597001 1.341043 4.996300 4.861073 24 C 3.977936 7.602621 11.069883 5.075488 6.561575 25 C 7.021435 5.090711 6.192244 3.991884 2.086369 26 C 4.708572 8.707206 12.385315 6.452551 7.717463 27 C 4.964609 7.998725 10.972962 4.763788 6.602197 28 C 6.082430 9.971759 13.471556 7.362476 8.728374 29 C 6.284087 9.357181 12.179872 5.931393 7.756029 30 C 6.762601 10.267207 13.381586 7.142126 8.748562 31 C 8.187966 11.652175 14.628423 8.364027 9.983888 32 H 2.799621 2.381624 6.073991 3.308868 4.055263 33 H 3.260617 3.879935 7.413526 2.557239 2.075299 34 H 3.274431 2.286754 6.393146 3.354398 2.058640 35 H 4.394222 4.989215 6.953536 2.516411 5.171825 36 H 4.824107 3.972150 5.470342 3.102521 5.121577 37 H 3.893241 4.674587 7.092396 3.844130 5.910813 38 H 5.154310 4.562742 6.351212 0.976446 2.469630 39 H 6.420034 4.494167 4.502894 2.327445 3.853971 40 H 6.955487 2.578363 2.609984 5.840425 5.031969 41 H 8.335924 5.200134 2.599296 4.761565 5.390489 42 H 5.764229 3.041652 5.746411 4.830852 2.129372 43 H 2.451573 6.802573 11.089159 6.083439 6.594749 44 H 7.967134 6.092790 6.628309 4.585793 3.127420 45 H 4.443003 8.699248 12.642758 6.964585 7.987406 46 H 4.885012 7.359802 10.033394 3.818030 5.915157 47 H 6.789380 10.842265 14.475491 8.408985 9.652549 48 H 7.107214 9.822871 12.280794 6.081734 8.045090 6 7 8 9 10 6 N 0.000000 7 N 5.102239 0.000000 8 N 6.962401 2.256502 0.000000 9 N 7.600457 10.645705 12.752776 0.000000 10 C 3.180957 2.946544 4.380330 10.280594 0.000000 11 C 2.481331 4.441188 5.821676 10.017985 1.556832 12 C 3.540587 2.417661 3.596302 10.323268 1.549594 13 C 4.625189 3.312601 4.120130 11.713261 1.531712 14 C 3.005896 5.362751 6.863179 10.067510 2.545410 15 C 1.296058 4.891708 6.454525 8.858748 2.527379 16 C 5.493762 4.140320 4.272344 12.835251 2.571047 17 C 5.436959 3.610975 4.434613 12.073204 2.543502 18 C 1.375158 5.966424 7.766618 6.859904 4.372919 19 C 6.825798 5.033747 4.722793 14.126714 3.861158 20 C 6.779371 4.596365 4.870402 13.425551 3.838605 21 C 6.037738 2.199207 1.322319 12.288475 3.504494 22 C 2.313810 6.415882 7.923603 7.771489 4.749077 23 C 7.357189 5.201344 4.986104 14.372409 4.327629 24 C 2.446966 6.678408 8.638365 5.392420 5.468736 25 C 6.415058 1.323830 1.353053 11.766561 4.038154 26 C 3.732533 7.885341 9.764848 4.832320 6.769549 27 C 2.823296 6.441318 8.571844 4.834789 5.501999 28 C 4.867138 8.735513 10.697468 3.509377 7.859319 29 C 4.207352 7.452534 9.616679 3.511853 6.793296 30 C 5.060503 8.545274 10.632847 2.592412 7.873151 31 C 6.455621 9.673744 11.778235 1.163095 9.187880 32 H 3.327578 4.928615 5.928367 10.927303 2.141986 33 H 2.959971 2.712982 4.211601 9.343074 2.162661 34 H 3.980179 3.297977 3.919007 10.976805 2.202735 35 H 2.758119 5.284290 7.046026 9.258787 2.814122 36 H 4.037987 5.455403 6.747175 11.013837 2.760629 37 H 3.259197 6.373847 7.828244 10.150140 3.496689 38 H 3.739734 1.953633 4.042723 9.569620 1.929141 39 H 5.192915 3.525430 4.780520 11.346988 2.703411 40 H 7.570204 5.852697 5.241097 14.983364 4.725388 41 H 7.517178 5.193812 5.485484 13.818747 4.710446 42 H 6.369778 3.226828 2.152146 12.899176 3.902476 43 H 3.357138 7.250626 8.661671 7.742304 5.762671 44 H 7.132245 2.102472 2.148145 11.956858 4.873163 45 H 4.091627 8.320696 10.051223 5.636786 7.076573 46 H 2.444199 5.663599 7.849830 5.658016 4.701775 47 H 5.835125 9.702600 11.605945 3.487270 8.848396 48 H 4.841718 7.568950 9.783950 3.491763 7.113575 11 12 13 14 15 11 C 0.000000 12 C 2.547121 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880422 3.850289 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853258 4.482001 17 C 3.549966 3.642855 1.395766 3.601158 4.884311 18 C 3.663611 4.371765 5.852719 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874844 5.822765 20 C 4.729932 4.799969 2.439699 4.669313 6.144041 21 C 4.799370 2.524884 3.396940 5.990149 5.387964 22 C 3.912727 4.484235 6.145720 4.781232 2.437344 23 C 5.070391 5.069189 2.796047 5.194129 6.515618 24 C 4.920591 5.483934 6.970592 5.317219 3.576232 25 C 5.569165 3.463338 4.003405 6.467169 6.132842 26 C 6.151602 6.644080 8.278202 6.580352 4.721848 27 C 5.190709 5.701143 6.951216 5.363719 4.109381 28 C 7.339794 7.762492 9.368955 7.652167 5.968764 29 C 6.551824 6.969474 8.214742 6.629820 5.495022 30 C 7.515408 7.907674 9.344761 7.677377 6.295498 31 C 8.888671 9.227579 10.637520 8.981043 7.706234 32 H 1.095328 2.815807 2.628403 2.157864 2.114900 33 H 2.845614 1.092649 3.454758 4.176903 2.610201 34 H 2.741756 1.088957 2.866751 4.219560 3.051482 35 H 2.160799 4.173318 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441233 37 H 2.165815 4.704253 4.013087 1.093147 2.734700 38 H 3.223484 2.413267 2.709762 3.774829 3.728333 39 H 3.727190 3.887349 2.128964 3.585338 4.897901 40 H 5.167373 5.049529 3.426718 5.667203 6.473930 41 H 5.610794 5.714738 3.426387 5.366726 6.999421 42 H 4.960714 2.863731 3.701959 6.235200 5.548603 43 H 4.950111 5.345794 7.143921 5.831274 3.498589 44 H 6.420018 4.446005 4.796293 7.181273 6.979341 45 H 6.339336 6.843908 8.563875 6.879218 4.850102 46 H 4.531406 5.076797 6.085981 4.612405 3.697331 47 H 8.283445 8.680541 10.363702 8.624436 6.868946 48 H 7.015916 7.390509 8.451715 6.966320 6.128703 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747347 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091358 2.427624 0.000000 21 C 3.417145 4.103812 6.807887 4.130213 4.723701 22 C 6.633713 7.237398 1.373183 7.994897 8.514925 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865154 7.703647 1.467805 9.218401 9.079863 25 C 4.582540 4.099698 7.261284 5.181078 4.747029 26 C 9.092604 9.071442 2.508776 10.460330 10.444092 27 C 8.030586 7.448691 2.476563 9.331246 8.825807 28 C 10.275561 10.049380 3.777757 11.633847 11.432992 29 C 9.344922 8.606024 3.756578 10.625772 9.969509 30 C 10.392740 9.845531 4.267535 11.713212 11.222280 31 C 11.731301 11.053829 5.696823 13.035214 12.418190 32 H 2.754045 3.835818 4.316415 3.981573 4.806937 33 H 4.122584 4.470536 3.576212 5.447886 5.721539 34 H 2.914149 4.171972 4.665153 4.198053 5.169110 35 H 4.575889 3.812389 4.067587 5.600035 4.977797 36 H 3.399736 2.967742 5.339086 4.184393 3.826425 37 H 4.577056 4.602292 4.331060 5.543173 5.560885 38 H 3.984041 2.882582 4.847211 5.034265 4.194024 39 H 3.353123 1.084445 6.519981 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413615 41 H 3.845287 2.167312 8.855235 3.403045 1.084566 42 H 3.320360 4.597801 7.070783 3.958580 5.097452 43 H 7.550588 8.273171 2.218366 8.902946 9.538853 44 H 5.463951 4.625815 7.983088 5.940671 5.159620 45 H 9.235521 9.481425 2.741140 10.607371 10.829536 46 H 7.247080 6.471927 2.660820 8.502536 7.838277 47 H 11.219616 11.088382 4.657047 12.587207 12.470980 48 H 9.670081 8.673516 4.626602 10.893234 10.000721 21 22 23 24 25 21 C 0.000000 22 C 6.829440 0.000000 23 C 4.713159 8.822863 0.000000 24 C 7.815453 2.537919 9.737219 0.000000 25 C 2.086972 7.640480 5.231008 7.968318 0.000000 26 C 8.917547 3.035368 11.051382 1.402877 9.143494 27 C 7.919612 3.766434 9.657659 1.403077 7.714456 28 C 9.954405 4.416509 12.138669 2.424502 9.966859 29 C 9.068059 4.950280 10.879324 2.424609 8.669181 30 C 10.025632 5.215753 12.064659 2.800011 9.754402 31 C 11.255628 6.621427 13.323848 4.229327 10.833224 32 H 4.794829 4.236005 4.840824 5.688540 5.922406 33 H 3.252651 3.763334 6.105228 4.577660 3.887588 34 H 2.649064 4.456848 5.153439 5.924498 4.131686 35 H 6.297631 4.863579 5.741089 4.854749 6.446494 36 H 5.964915 5.804036 4.338235 6.371788 6.410809 37 H 6.875216 4.702623 5.954683 5.379269 7.495089 38 H 3.676752 5.578010 5.087420 5.513402 3.139373 39 H 4.575437 7.201780 3.376996 7.304223 4.136877 40 H 4.611764 8.511835 2.163332 9.949844 5.906654 41 H 5.541810 9.383767 2.145451 9.744814 5.234350 42 H 1.080808 6.889381 4.799781 8.197951 3.146937 43 H 7.558642 1.081069 9.793959 2.946646 8.433492 44 H 3.131877 8.475301 5.779019 8.553481 1.081059 45 H 9.109972 2.745810 11.316195 2.163446 9.561158 46 H 7.254015 4.022264 8.733374 2.146481 6.938795 47 H 10.842986 5.084529 13.140597 3.409980 10.914722 48 H 9.361458 5.891435 11.013596 3.410165 8.730166 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718067 3.719530 2.451961 2.453131 1.429317 32 H 6.812780 6.127528 8.077197 7.505799 8.383892 33 H 5.690317 4.832168 6.773163 6.067584 6.938376 34 H 6.973442 6.357870 8.186574 7.667393 8.495833 35 H 6.174796 4.652553 7.111891 5.832422 6.968717 36 H 7.656765 6.333051 8.709101 7.565837 8.673111 37 H 6.516033 5.584942 7.613692 6.829654 7.754293 38 H 6.856328 5.120966 7.694558 6.191336 7.408900 39 H 8.699063 6.870086 9.567974 7.933640 9.231421 40 H 11.135133 10.169964 12.358012 11.492367 12.525591 41 H 11.131715 9.360057 12.045607 10.422533 11.726642 42 H 9.235068 8.464879 10.355022 9.672231 10.556902 43 H 2.934252 4.309063 4.265956 5.311098 5.296440 44 H 9.730963 8.148879 10.445536 8.983872 10.106317 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410283 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250120 3.316150 0.000000 34 H 9.856599 2.587006 1.779317 0.000000 35 H 8.208820 3.061826 4.260692 4.715315 0.000000 36 H 9.947954 2.505960 4.735145 4.531410 1.776324 37 H 9.061617 2.488038 4.899694 4.856968 1.774671 38 H 8.570431 4.032745 2.550151 3.470676 3.470061 39 H 10.370784 4.283727 4.506147 4.628508 3.475038 40 H 13.874466 4.519462 6.127198 4.670323 6.485320 41 H 12.857266 5.782252 6.574381 6.174249 5.530607 42 H 11.835403 4.719747 3.649637 2.548352 6.702731 43 H 6.631406 5.175814 4.582221 5.222800 5.926078 44 H 11.089764 6.855889 4.776306 5.183149 7.044038 45 H 4.584500 6.847600 5.920730 7.007376 6.632513 46 H 4.601719 5.549500 4.321252 5.839576 3.811150 47 H 2.670963 8.961077 7.676640 9.038016 8.127298 48 H 2.672963 8.032907 6.545547 8.189622 6.060288 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967121 4.812264 0.000000 39 H 3.088290 4.639650 2.414611 0.000000 40 H 5.007031 6.211947 6.009324 4.953640 0.000000 41 H 4.482184 6.253610 4.750753 2.505188 4.301126 42 H 6.199943 7.012997 4.499761 5.237889 4.202578 43 H 6.851011 5.680477 6.555438 8.257260 9.353650 44 H 7.085191 8.241491 3.659491 4.497562 6.696781 45 H 7.966006 6.713500 7.401202 9.220221 11.194673 46 H 5.503697 4.984956 4.189104 5.838891 9.392124 47 H 9.694872 8.521745 8.734326 10.631883 13.275108 48 H 7.813022 7.251718 6.267091 7.895846 11.816496 41 42 43 44 45 41 H 0.000000 42 H 6.004474 0.000000 43 H 10.426355 7.552428 0.000000 44 H 5.442953 4.163520 9.270939 0.000000 45 H 11.588512 9.306001 2.292168 10.230922 0.000000 46 H 8.328692 7.862743 4.770695 7.345222 4.296478 47 H 13.103767 11.198923 4.726710 11.402266 2.462742 48 H 10.348071 10.056263 6.330303 8.923012 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864512 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4990872025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4447388349 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000001 -0.000003 0.000001 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3129. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2500 964. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3129. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3394 2644. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000175 0.000000136 -0.000000363 2 9 0.000000237 -0.000000226 0.000000273 3 9 -0.000000180 0.000000917 0.000000801 4 8 0.000000033 0.000000363 0.000000261 5 7 0.000000508 -0.000000219 0.000000897 6 7 -0.000000049 0.000000241 -0.000000233 7 7 -0.000000218 -0.000000172 0.000000500 8 7 0.000000080 -0.000000402 0.000000885 9 7 -0.000000123 -0.000000195 -0.000000974 10 6 0.000000032 0.000000147 0.000000073 11 6 -0.000000023 -0.000000014 -0.000000172 12 6 0.000000298 -0.000000323 0.000000387 13 6 -0.000000107 0.000000340 0.000000495 14 6 -0.000000278 0.000000234 -0.000000604 15 6 0.000000228 -0.000001104 -0.000000676 16 6 -0.000000084 0.000000172 0.000000383 17 6 -0.000000330 0.000000722 0.000000360 18 6 0.000000080 -0.000000138 -0.000000853 19 6 0.000000004 0.000000339 0.000000512 20 6 -0.000000342 0.000000910 0.000000599 21 6 0.000000396 0.000000352 0.000001248 22 6 0.000000479 -0.000001474 -0.000000922 23 6 -0.000000301 0.000000677 0.000000642 24 6 -0.000000157 -0.000000342 -0.000000757 25 6 0.000000550 0.000001017 0.000002107 26 6 -0.000000048 -0.000000792 -0.000000897 27 6 -0.000000110 -0.000000113 -0.000000447 28 6 0.000000186 -0.000000699 -0.000000759 29 6 -0.000000514 -0.000000093 -0.000000747 30 6 -0.000000228 -0.000000353 -0.000000787 31 6 0.000000257 -0.000000147 -0.000001089 32 1 -0.000000015 -0.000000089 -0.000000273 33 1 0.000000351 -0.000000337 0.000000351 34 1 0.000000310 -0.000000446 0.000000419 35 1 -0.000000420 0.000000406 -0.000000509 36 1 -0.000000398 0.000000457 -0.000000457 37 1 -0.000000353 0.000000189 -0.000000842 38 1 -0.000000131 0.000000444 0.000000482 39 1 -0.000000340 0.000000874 0.000000392 40 1 0.000000057 0.000000194 0.000000535 41 1 -0.000000452 0.000001203 0.000000694 42 1 0.000000485 -0.000000394 0.000001151 43 1 0.000000471 -0.000001162 -0.000000661 44 1 0.000000192 0.000000433 0.000001590 45 1 0.000000260 -0.000001014 -0.000000954 46 1 -0.000000115 0.000000120 -0.000000387 47 1 0.000000234 -0.000000883 -0.000001102 48 1 -0.000000239 0.000000246 -0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002107 RMS 0.000000579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000484 RMS 0.000000113 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= -1.96D-11 DEPred=-2.15D-11 R= 9.09D-01 Trust test= 9.09D-01 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-3.00497241D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960877D-03 Quartic linear search produced a step of -0.26596. Iteration 1 RMS(Cart)= 0.00003479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65922 0.00000 -0.00000 0.00000 0.00000 2.65922 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 0.00000 -0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 -0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 -0.00000 -0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 -0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 -0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 -0.00000 -0.00000 -0.00000 2.94198 R17 2.92831 -0.00000 -0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 -0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 -0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 -0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 -0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 -0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 -0.00000 0.00000 0.00000 2.59494 R33 2.77375 -0.00000 -0.00000 0.00000 0.00000 2.77375 R34 2.62468 -0.00000 -0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 -0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 -0.00000 0.00000 0.00000 2.65105 R41 2.65143 -0.00000 -0.00000 0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 -0.00000 -0.00000 0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 -0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 -0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 -0.00000 0.00000 0.00000 1.86160 A3 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 -0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 -0.00000 -0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 0.00000 -0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 -0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 -0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 -0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 -0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 0.00000 1.91059 A20 1.88477 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 -0.00000 0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 0.00000 0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 -0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 -0.00000 0.00000 0.00000 2.14436 A28 2.10447 0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 -0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 -0.00000 0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 -0.00000 0.00000 0.00000 1.89710 A35 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 -0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 -0.00000 0.00000 0.00000 2.17762 A39 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 -0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 -0.00000 -0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 0.00000 -0.00000 -0.00000 2.07269 A47 2.20881 -0.00000 -0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 -0.00000 0.00000 2.11215 A50 2.12185 -0.00000 -0.00000 0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 -0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 -0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 -0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 -0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 -0.00000 -0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 -0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 -0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 -0.00000 0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 -0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 -0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 -0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 -0.00000 -0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 -0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 -0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 -0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 -0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 -0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 -0.00000 0.00000 0.00000 3.14090 D1 0.00527 -0.00000 -0.00000 -0.00001 -0.00001 0.00526 D2 -3.12072 -0.00000 -0.00000 -0.00001 -0.00001 -3.12072 D3 -0.00481 0.00000 0.00000 0.00001 0.00001 -0.00480 D4 3.12487 0.00000 0.00000 0.00001 0.00001 3.12488 D5 -2.84284 0.00000 -0.00000 0.00001 0.00001 -2.84283 D6 -0.75877 -0.00000 -0.00000 0.00001 0.00001 -0.75876 D7 1.35409 -0.00000 -0.00000 0.00001 0.00001 1.35410 D8 3.00361 0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 0.00000 0.00000 0.00000 0.00001 0.01504 D10 -1.01687 0.00000 0.00000 -0.00001 -0.00001 -1.01687 D11 1.05958 0.00000 0.00000 -0.00001 -0.00001 1.05957 D12 3.12965 0.00000 0.00000 -0.00001 -0.00001 3.12964 D13 1.93617 -0.00000 0.00000 -0.00002 -0.00002 1.93615 D14 -2.27057 -0.00000 0.00000 -0.00002 -0.00002 -2.27059 D15 -0.20050 -0.00000 0.00000 -0.00002 -0.00002 -0.20052 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 -0.00000 -0.00000 -0.00000 3.12512 D18 -2.99059 0.00000 -0.00000 0.00001 0.00001 -2.99059 D19 0.15702 -0.00000 -0.00000 0.00001 0.00001 0.15703 D20 -0.00412 0.00000 0.00000 0.00001 0.00001 -0.00411 D21 3.12128 0.00000 -0.00000 0.00000 0.00000 3.12129 D22 0.00028 0.00000 -0.00000 0.00000 0.00000 0.00028 D23 -3.12614 -0.00000 -0.00000 -0.00000 -0.00001 -3.12615 D24 -0.00321 -0.00000 -0.00000 -0.00001 -0.00001 -0.00322 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 -0.00000 -0.00000 -0.00000 -0.00001 0.01894 D27 -3.12899 -0.00000 -0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00969 0.00000 0.00000 0.00001 0.00001 -0.00968 D29 3.13964 -0.00000 -0.00000 -0.00000 -0.00000 3.13964 D30 -0.91611 -0.00000 -0.00000 0.00001 0.00001 -0.91611 D31 1.23793 -0.00000 -0.00000 0.00001 0.00001 1.23794 D32 -2.99482 -0.00000 -0.00000 0.00001 0.00001 -2.99481 D33 -2.98586 -0.00000 -0.00000 0.00001 0.00001 -2.98586 D34 -0.83182 0.00000 -0.00000 0.00001 0.00001 -0.83181 D35 1.21862 -0.00000 -0.00000 0.00001 0.00001 1.21862 D36 1.18900 0.00000 -0.00000 0.00001 0.00001 1.18901 D37 -2.94014 0.00000 -0.00000 0.00001 0.00001 -2.94014 D38 -0.88971 -0.00000 -0.00000 0.00001 0.00001 -0.88970 D39 1.24371 0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83689 D41 -2.94568 0.00000 0.00000 -0.00000 -0.00000 -2.94569 D42 -2.98288 0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21288 D48 -3.04497 0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 0.00000 -0.00000 -0.00000 -0.00000 0.08918 D50 1.16895 -0.00000 -0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 -0.00001 -0.00001 -1.98009 D52 -0.94240 0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 -0.00000 -0.00000 -0.00000 2.19175 D54 1.11657 -0.00000 -0.00000 0.00000 0.00000 1.11658 D55 -0.98084 -0.00000 -0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 -0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 -0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 -0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 -0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 -0.00000 0.00000 0.00000 1.06580 D62 -1.02879 -0.00000 -0.00000 0.00000 0.00000 -1.02878 D63 1.88659 -0.00000 -0.00001 0.00002 0.00001 1.88661 D64 -1.23760 -0.00000 -0.00000 0.00003 0.00002 -1.23758 D65 -2.23444 -0.00000 -0.00001 0.00002 0.00002 -2.23442 D66 0.92455 0.00000 -0.00000 0.00003 0.00003 0.92458 D67 -0.14730 -0.00000 -0.00001 0.00002 0.00002 -0.14729 D68 3.01169 0.00000 -0.00000 0.00003 0.00003 3.01172 D69 -0.00364 -0.00000 -0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 0.00000 -0.00000 -0.00000 -0.00000 3.12959 D71 -3.13808 -0.00000 -0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00257 D76 -3.13194 -0.00000 -0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 -0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 -0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 -0.00000 -0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00369 -0.00000 -0.00000 -0.00001 -0.00001 0.00368 D86 -3.12476 -0.00000 0.00000 -0.00001 -0.00001 -3.12477 D87 3.12872 -0.00000 -0.00000 -0.00000 -0.00000 3.12872 D88 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95822 0.00000 0.00001 -0.00007 -0.00006 -2.95828 D90 0.18623 0.00000 0.00001 -0.00007 -0.00006 0.18617 D91 0.20054 -0.00000 0.00001 -0.00008 -0.00007 0.20047 D92 -2.93820 -0.00000 0.00001 -0.00008 -0.00007 -2.93827 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 -0.00000 0.00000 0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11829 0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13129 D106 -0.00707 0.00000 -0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 -0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 -0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 -0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 0.00000 -0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 -0.00000 -0.00000 0.00001 0.00001 3.12315 D112 -0.01171 -0.00000 -0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 -0.00000 0.00000 0.00000 3.13297 D120 -0.00565 -0.00000 -0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 -0.00000 -0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.146755D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666417 2.622466 2 9 0 -3.555385 -0.966402 1.769303 3 9 0 -6.962353 -0.892073 -1.447294 4 8 0 -0.771062 0.250084 -1.225955 5 7 0 -2.107256 1.983592 0.748214 6 7 0 1.548467 -1.080828 0.259654 7 7 0 -1.831361 2.689217 -0.369677 8 7 0 -3.692600 3.487776 0.625258 9 7 0 8.588996 0.983288 -1.724612 10 6 0 -1.492576 -0.226765 -0.115894 11 6 0 -0.878232 -1.597572 0.293000 12 6 0 -1.353511 0.788742 1.046280 13 6 0 -2.971506 -0.419543 -0.464814 14 6 0 -0.803517 -2.546917 -0.904060 15 6 0 0.481435 -1.427293 0.908629 16 6 0 -3.932296 -0.775412 0.481637 17 6 0 -3.422690 -0.232974 -1.772403 18 6 0 2.645153 -0.978031 1.082924 19 6 0 -5.275448 -0.939910 0.183850 20 6 0 -4.760338 -0.388414 -2.123502 21 6 0 -3.225077 2.461879 1.316260 22 6 0 2.398282 -1.257649 2.404477 23 6 0 -5.667556 -0.739256 -1.133378 24 6 0 3.930244 -0.573914 0.500103 25 6 0 -2.810272 3.580031 -0.396377 26 6 0 5.129149 -0.655804 1.223973 27 6 0 3.962945 -0.088770 -0.816024 28 6 0 6.328569 -0.255153 0.657082 29 6 0 5.157627 0.313105 -1.393428 30 6 0 6.348390 0.233691 -0.657658 31 6 0 7.583516 0.646782 -1.246530 32 1 0 -1.543346 -2.020649 1.053508 33 1 0 -0.298579 1.051300 1.156121 34 1 0 -1.723714 0.385124 1.987486 35 1 0 -0.125573 -2.143541 -1.657506 36 1 0 -1.792212 -2.676845 -1.352176 37 1 0 -0.433363 -3.525608 -0.587639 38 1 0 -0.968621 1.203488 -1.299715 39 1 0 -2.689913 0.035169 -2.525501 40 1 0 -5.988760 -1.212139 0.953059 41 1 0 -5.102149 -0.241705 -3.142288 42 1 0 -3.647382 2.040622 2.217563 43 1 0 3.080205 -1.234639 3.243024 44 1 0 -2.879143 4.322344 -1.179267 45 1 0 5.130912 -1.048313 2.236146 46 1 0 3.033763 -0.031112 -1.373147 47 1 0 7.253786 -0.322524 1.220406 48 1 0 5.177840 0.690753 -2.410799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442741 0.000000 3 F 8.752927 4.686091 0.000000 4 O 4.559736 4.266599 6.299651 0.000000 5 N 4.998848 3.441245 6.054889 2.947508 0.000000 6 N 2.562493 5.323669 8.682359 3.059179 4.795171 7 N 5.880317 4.572860 6.349329 2.794068 1.350446 8 N 7.090446 4.600801 5.845497 4.737618 2.188837 9 N 9.348667 12.786506 15.666473 9.401965 11.023850 10 C 3.819931 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121698 6.367329 2.394273 3.813457 12 C 3.595686 2.907154 6.364131 2.406751 1.443829 13 C 4.992145 2.373026 4.137077 2.422745 2.827264 14 C 3.952113 4.149419 6.400381 2.815651 4.995524 15 C 1.750865 4.153204 7.826035 2.989782 4.284996 16 C 5.223332 1.355221 3.593833 3.736430 3.318725 17 C 6.226169 3.619283 3.615152 2.750106 3.605142 18 C 2.538276 6.238423 9.935470 4.302292 5.609690 19 C 6.538950 2.339440 2.347033 4.867559 4.347737 20 C 7.382443 4.115813 2.357923 4.138550 4.572965 21 C 5.876665 3.473825 5.731794 4.168583 1.341998 22 C 1.713969 5.994533 10.128735 5.049558 5.792126 23 C 7.491776 3.597001 1.341043 4.996300 4.861073 24 C 3.977937 7.602603 11.069881 5.075484 6.561539 25 C 7.021444 5.090718 6.192247 3.991882 2.086369 26 C 4.708572 8.707180 12.385310 6.452540 7.717403 27 C 4.964611 7.998715 10.972964 4.763789 6.602186 28 C 6.082431 9.971733 13.471551 7.362463 8.728311 29 C 6.284090 9.357168 12.179872 5.931389 7.756009 30 C 6.762603 10.267188 13.381583 7.142117 8.748519 31 C 8.187969 11.652156 14.628421 8.364016 9.983843 32 H 2.799618 2.381618 6.073988 3.308868 4.055262 33 H 3.260629 3.879935 7.413525 2.557239 2.075299 34 H 3.274434 2.286754 6.393144 3.354398 2.058640 35 H 4.394215 4.989218 6.953555 2.516413 5.171826 36 H 4.824102 3.972157 5.470359 3.102514 5.121579 37 H 3.893229 4.674584 7.092406 3.844130 5.910812 38 H 5.154319 4.562745 6.351219 0.976446 2.469628 39 H 6.420042 4.494167 4.502894 2.327444 3.853966 40 H 6.955477 2.578363 2.609984 5.840426 5.031972 41 H 8.335927 5.200134 2.599296 4.761565 5.390486 42 H 5.764235 3.041643 5.746382 4.830844 2.129372 43 H 2.451572 6.802563 11.089157 6.083456 6.594758 44 H 7.967143 6.092799 6.628317 4.585792 3.127420 45 H 4.443004 8.699219 12.642753 6.964573 7.987331 46 H 4.885015 7.359799 10.033399 3.818040 5.915174 47 H 6.789381 10.842235 14.475484 8.408969 9.652473 48 H 7.107217 9.822863 12.280797 6.081733 8.045086 6 7 8 9 10 6 N 0.000000 7 N 5.102209 0.000000 8 N 6.962370 2.256502 0.000000 9 N 7.600456 10.645651 12.752724 0.000000 10 C 3.180944 2.946546 4.380323 10.280579 0.000000 11 C 2.481331 4.441189 5.821669 10.017984 1.556831 12 C 3.540557 2.417661 3.596302 10.323233 1.549594 13 C 4.625183 3.312608 4.120118 11.713251 1.531712 14 C 3.005907 5.362755 6.863173 10.067520 2.545411 15 C 1.296058 4.891703 6.454516 8.858748 2.527378 16 C 5.493753 4.140328 4.272335 12.835237 2.571047 17 C 5.436959 3.610979 4.434593 12.073201 2.543502 18 C 1.375158 5.966401 7.766595 6.859906 4.372913 19 C 6.825791 5.033756 4.722780 14.126703 3.861158 20 C 6.779373 4.596371 4.870379 13.425551 3.838605 21 C 6.037708 2.199207 1.322319 12.288428 3.504487 22 C 2.313810 6.415884 7.923606 7.771494 4.749081 23 C 7.357187 5.201352 4.986085 14.372404 4.327629 24 C 2.446965 6.678371 8.638330 5.392421 5.468725 25 C 6.415028 1.323831 1.353053 11.766503 4.038154 26 C 3.732537 7.885277 9.764783 4.832320 6.769532 27 C 2.823289 6.441306 8.571834 4.834790 5.501994 28 C 4.867141 8.735446 10.697400 3.509378 7.859301 29 C 4.207346 7.452512 9.616660 3.511854 6.793288 30 C 5.060502 8.545226 10.632800 2.592412 7.873137 31 C 6.455620 9.673692 11.778185 1.163095 9.187866 32 H 3.327578 4.928616 5.928359 10.927303 2.141985 33 H 2.959933 2.712979 4.211605 9.343032 2.162661 34 H 3.980150 3.297977 3.919009 10.976770 2.202735 35 H 2.758128 5.284295 7.046022 9.258795 2.814125 36 H 4.037995 5.455407 6.747168 11.013844 2.760628 37 H 3.259219 6.373849 7.828237 10.150164 3.496690 38 H 3.739714 1.953634 4.042717 9.569591 1.929141 39 H 5.192919 3.525431 4.780498 11.346988 2.703411 40 H 7.570195 5.852707 5.241088 14.983351 4.725388 41 H 7.517183 5.193816 5.485458 13.818751 4.710446 42 H 6.369749 3.226828 2.152146 12.899133 3.902467 43 H 3.357138 7.250637 8.661686 7.742312 5.762679 44 H 7.132215 2.102471 2.148144 11.956794 4.873164 45 H 4.091636 8.320619 10.051141 5.636785 7.076555 46 H 2.444186 5.663619 7.849851 5.658016 4.701778 47 H 5.835129 9.702518 11.605859 3.487271 8.848374 48 H 4.841711 7.568945 9.783950 3.491765 7.113570 11 12 13 14 15 11 C 0.000000 12 C 2.547118 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529638 3.902940 3.069013 0.000000 15 C 1.502228 2.880414 3.850288 2.488072 0.000000 16 C 3.168412 3.068473 1.394822 3.853264 4.481996 17 C 3.549970 3.642853 1.395766 3.601170 4.884315 18 C 3.663612 4.371743 5.852714 4.278181 2.216729 19 C 4.447465 4.371912 2.449428 4.874853 5.822762 20 C 4.729936 4.799967 2.439699 4.669327 6.144044 21 C 4.799363 2.524884 3.396928 5.990143 5.387955 22 C 3.912726 4.484235 6.145721 4.781228 2.437343 23 C 5.070393 5.069188 2.796047 5.194141 6.515618 24 C 4.920591 5.483904 6.970585 5.317228 3.576232 25 C 5.569164 3.463337 4.003407 6.467171 6.132836 26 C 6.151606 6.644032 8.278190 6.580376 4.721851 27 C 5.190704 5.701131 6.951214 5.363711 4.109377 28 C 7.339797 7.762444 9.368942 7.652189 5.968766 29 C 6.551818 6.969456 8.214737 6.629815 5.495018 30 C 7.515407 7.907640 9.344752 7.677387 6.295498 31 C 8.888670 9.227544 10.637510 8.981053 7.706235 32 H 1.095328 2.815807 2.628400 2.157864 2.114899 33 H 2.845610 1.092650 3.454758 4.176898 2.610191 34 H 2.741753 1.088957 2.866749 4.219558 3.051471 35 H 2.160799 4.173316 3.534689 1.090872 2.732493 36 H 2.169515 4.237374 2.696955 1.093255 3.441234 37 H 2.165815 4.704250 4.013091 1.093147 2.734702 38 H 3.223483 2.413264 2.709767 3.774830 3.728331 39 H 3.727194 3.887347 2.128964 3.585349 4.897907 40 H 5.167372 5.049530 3.426718 5.667210 6.473924 41 H 5.610798 5.714736 3.426387 5.366741 6.999426 42 H 4.960704 2.863731 3.701940 6.235191 5.548592 43 H 4.950110 5.345801 7.143925 5.831267 3.498588 44 H 6.420017 4.446005 4.796297 7.181276 6.979336 45 H 6.339346 6.843850 8.563861 6.879255 4.850110 46 H 4.531396 5.076806 6.085985 4.612379 3.697324 47 H 8.283450 8.680484 10.363686 8.624466 6.868949 48 H 7.015908 7.390503 8.451713 6.966305 6.128698 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607982 6.747349 0.000000 19 C 1.385567 2.785570 7.971556 0.000000 20 C 2.760828 1.391666 8.091360 2.427624 0.000000 21 C 3.417135 4.103795 6.807865 4.130200 4.723681 22 C 6.633708 7.237403 1.373183 7.994891 8.514928 23 C 2.370803 2.388325 8.606401 1.388920 1.387977 24 C 7.865143 7.703647 1.467805 9.218392 9.079865 25 C 4.582546 4.099697 7.261261 5.181084 4.747028 26 C 9.092587 9.071439 2.508777 10.460316 10.444091 27 C 8.030580 7.448695 2.476563 9.331243 8.825811 28 C 10.275543 10.049376 3.777757 11.633833 11.432990 29 C 9.344915 8.606026 3.756578 10.625767 9.969512 30 C 10.392728 9.845530 4.267536 11.713202 11.222280 31 C 11.731288 11.053827 5.696824 13.035204 12.418190 32 H 2.754039 3.835817 4.316415 3.981569 4.806935 33 H 4.122584 4.470535 3.576185 5.447886 5.721538 34 H 2.914148 4.171970 4.665128 4.198051 5.169107 35 H 4.575899 3.812407 4.067591 5.600048 4.977818 36 H 3.399747 2.967753 5.339091 4.184406 3.826439 37 H 4.577058 4.602301 4.331073 5.543177 5.560897 38 H 3.984046 2.882588 4.847200 5.034271 4.194031 39 H 3.353123 1.084445 6.519987 3.869930 2.151206 40 H 2.154534 3.869318 8.638063 1.083792 3.413615 41 H 3.845287 2.167312 8.855240 3.403045 1.084565 42 H 3.320340 4.597777 7.070761 3.958555 5.097424 43 H 7.550584 8.273179 2.218367 8.902941 9.538858 44 H 5.463959 4.625817 7.983065 5.940681 5.159624 45 H 9.235503 9.481422 2.741142 10.607356 10.829535 46 H 7.247081 6.471935 2.660819 8.502538 7.838285 47 H 11.219595 11.088376 4.657048 12.587189 12.470976 48 H 9.670077 8.673519 4.626602 10.893232 10.000726 21 22 23 24 25 21 C 0.000000 22 C 6.829442 0.000000 23 C 4.713141 8.822862 0.000000 24 C 7.815419 2.537920 9.737216 0.000000 25 C 2.086972 7.640481 5.231012 7.968280 0.000000 26 C 8.917486 3.035365 11.051375 1.402877 9.143425 27 C 7.919602 3.766440 9.657659 1.403077 7.714445 28 C 9.954342 4.416508 12.138662 2.424502 9.966786 29 C 9.068041 4.950286 10.879324 2.424610 8.669160 30 C 10.025590 5.215757 12.064655 2.800012 9.754350 31 C 11.255583 6.621431 13.323844 4.229328 10.833168 32 H 4.794822 4.236003 4.840821 5.688540 5.922405 33 H 3.252656 3.763336 6.105228 4.577622 3.887587 34 H 2.649065 4.456842 5.153437 5.924467 4.131687 35 H 6.297627 4.863574 5.741107 4.854757 6.446498 36 H 5.964910 5.804033 4.338251 6.371794 6.410811 37 H 6.875209 4.702617 5.954692 5.379289 7.495090 38 H 3.676747 5.578016 5.087427 5.513382 3.139372 39 H 4.575419 7.201791 3.376996 7.304228 4.136872 40 H 4.611754 8.511825 2.163332 9.949832 5.906662 41 H 5.541788 9.383774 2.145451 9.744820 5.234348 42 H 1.080808 6.889382 4.799753 8.197919 3.146937 43 H 7.558654 1.081069 9.793958 2.946649 8.433505 44 H 3.131877 8.475303 5.779027 8.553443 1.081059 45 H 9.109895 2.745801 11.316188 2.163446 9.561074 46 H 7.254033 4.022272 8.733379 2.146481 6.938817 47 H 10.842908 5.084526 13.140588 3.409980 10.914632 48 H 9.361456 5.891442 11.013598 3.410166 8.730163 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791125 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812785 6.127523 8.077201 7.505794 8.383892 33 H 5.690258 4.832153 6.773105 6.067563 6.938334 34 H 6.973393 6.357856 8.186525 7.667374 8.495799 35 H 6.174818 4.652542 7.111911 5.832414 6.968725 36 H 7.656787 6.333042 8.709121 7.565829 8.673118 37 H 6.516076 5.584938 7.613733 6.829655 7.754316 38 H 6.856293 5.120959 7.694521 6.191323 7.408873 39 H 8.699064 6.870093 9.567975 7.933645 9.231423 40 H 11.135116 10.169958 12.357995 11.492360 12.525579 41 H 11.131719 9.360065 12.045610 10.422540 11.726647 42 H 9.235011 8.464870 10.354964 9.672216 10.556863 43 H 2.934245 4.309074 4.265954 5.311110 5.296447 44 H 9.730892 8.148868 10.445459 8.983849 10.106263 45 H 1.085615 3.405967 2.134696 3.876593 3.391148 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410283 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250078 3.316149 0.000000 34 H 9.856564 2.587005 1.779317 0.000000 35 H 8.208828 3.061826 4.260685 4.715313 0.000000 36 H 9.947961 2.505962 4.735141 4.531412 1.776323 37 H 9.061640 2.488036 4.899689 4.856964 1.774671 38 H 8.570402 4.032744 2.550146 3.470674 3.470064 39 H 10.370785 4.283726 4.506145 4.628506 3.475058 40 H 13.874453 4.519457 6.127198 4.670322 6.485332 41 H 12.857271 5.782251 6.574380 6.174246 5.530630 42 H 11.835362 4.719737 3.649643 2.548353 6.702725 43 H 6.631414 5.175811 4.582233 5.222801 5.926071 44 H 11.089703 6.855888 4.776304 5.183150 7.044043 45 H 4.584500 6.847612 5.920659 7.007316 6.632547 46 H 4.601719 5.549490 4.321264 5.839581 3.811118 47 H 2.670963 8.961084 7.676571 9.037959 8.127326 48 H 2.672964 8.032899 6.545538 8.189613 6.060269 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967120 4.812265 0.000000 39 H 3.088297 4.639661 2.414616 0.000000 40 H 5.007044 6.211950 6.009330 4.953640 0.000000 41 H 4.482198 6.253624 4.750760 2.505189 4.301126 42 H 6.199935 7.012987 4.499755 5.237867 4.202556 43 H 6.851005 5.680465 6.555450 8.257273 9.353640 44 H 7.085194 8.241493 3.659491 4.497558 6.696793 45 H 7.966041 6.713562 7.401163 9.220223 11.194653 46 H 5.503670 4.984926 4.189117 5.838902 9.392124 47 H 9.694900 8.521798 8.734283 10.631882 13.275087 48 H 7.813003 7.251704 6.267087 7.895852 11.816492 41 42 43 44 45 41 H 0.000000 42 H 6.004445 0.000000 43 H 10.426363 7.552439 0.000000 44 H 5.442954 4.163520 9.270952 0.000000 45 H 11.588516 9.305929 2.292144 10.230835 0.000000 46 H 8.328702 7.862759 4.770710 7.345246 4.296478 47 H 13.103770 11.198850 4.726703 11.402171 2.462741 48 H 10.348078 10.056262 6.330318 8.923010 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488950 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864511 0.0631491 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.5002773926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4459290010 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 560. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3483 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1459 484. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000340 -0.000001037 -0.000000549 2 9 0.000000207 -0.000000217 0.000000341 3 9 -0.000000184 0.000000906 0.000000800 4 8 -0.000000115 0.000000410 0.000000284 5 7 0.000000107 -0.000000166 0.000000560 6 7 0.000000103 -0.000000559 -0.000000519 7 7 0.000000350 0.000000479 0.000001226 8 7 0.000000682 0.000000371 0.000001768 9 7 -0.000000140 -0.000000204 -0.000000974 10 6 -0.000000026 0.000000221 0.000000091 11 6 -0.000000125 -0.000000053 -0.000000252 12 6 0.000000255 -0.000000133 0.000000516 13 6 -0.000000000 0.000000325 0.000000364 14 6 -0.000000300 0.000000381 -0.000000505 15 6 -0.000000025 -0.000000107 -0.000000466 16 6 -0.000000007 0.000000155 0.000000271 17 6 -0.000000267 0.000000706 0.000000435 18 6 0.000000147 -0.000000624 -0.000000669 19 6 -0.000000022 0.000000338 0.000000522 20 6 -0.000000272 0.000000909 0.000000586 21 6 0.000000258 -0.000000047 0.000001154 22 6 0.000000193 -0.000000426 -0.000000624 23 6 -0.000000342 0.000000698 0.000000652 24 6 0.000000028 -0.000000467 -0.000000696 25 6 -0.000000083 -0.000000119 0.000001046 26 6 0.000000088 -0.000000817 -0.000000954 27 6 -0.000000091 -0.000000013 -0.000000449 28 6 0.000000137 -0.000000662 -0.000000962 29 6 -0.000000244 -0.000000014 -0.000000691 30 6 -0.000000166 -0.000000361 -0.000000780 31 6 -0.000000052 -0.000000238 -0.000000928 32 1 0.000000043 -0.000000211 -0.000000298 33 1 0.000000238 -0.000000283 0.000000365 34 1 0.000000317 -0.000000394 0.000000366 35 1 -0.000000400 0.000000438 -0.000000541 36 1 -0.000000402 0.000000474 -0.000000436 37 1 -0.000000336 0.000000155 -0.000000850 38 1 -0.000000156 0.000000384 0.000000400 39 1 -0.000000357 0.000000868 0.000000394 40 1 0.000000047 0.000000194 0.000000547 41 1 -0.000000455 0.000001199 0.000000690 42 1 0.000000483 -0.000000395 0.000001058 43 1 0.000000351 -0.000001046 -0.000000741 44 1 0.000000190 0.000000515 0.000001573 45 1 0.000000273 -0.000001002 -0.000001019 46 1 -0.000000188 0.000000115 -0.000000437 47 1 0.000000169 -0.000000882 -0.000001129 48 1 -0.000000252 0.000000235 -0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001768 RMS 0.000000551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000056 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= 3.23D-11 DEPred=-2.15D-12 R=-1.50D+01 Trust test=-1.50D+01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-9.52861350D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960877D-03 Quartic linear search produced a step of -0.77718. Iteration 1 RMS(Cart)= 0.00005126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 -0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 -0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 -0.00000 0.00000 -0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 -0.00000 0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 -0.00000 0.00000 2.55690 R15 2.19793 0.00000 -0.00000 0.00000 0.00000 2.19793 R16 2.94198 0.00000 0.00000 -0.00000 0.00000 2.94199 R17 2.92831 0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 -0.00000 0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 0.00000 2.06987 R22 2.06481 -0.00000 -0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 -0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 -0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 -0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 -0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 -0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 -0.00000 0.00000 2.61834 R30 2.62987 -0.00000 -0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 -0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 -0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 -0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 -0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 -0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 -0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 -0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 0.00000 2.05023 R47 2.65094 -0.00000 -0.00000 0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 -0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 -0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 -0.00000 0.00000 -0.00000 2.05109 R51 2.70102 0.00000 -0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 -0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 -0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 -0.00000 -0.00000 -0.00000 1.95711 A7 1.78977 -0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 -0.00000 0.00000 -0.00000 1.78944 A9 1.87888 0.00000 -0.00000 0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 -0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 -0.00000 0.00000 0.00000 1.93694 A12 1.92265 0.00000 0.00000 -0.00000 0.00000 1.92265 A13 1.90713 -0.00000 -0.00000 0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 0.00000 1.91769 A15 1.93929 -0.00000 -0.00000 0.00000 0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 -0.00000 -0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 -0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 -0.00000 -0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 -0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 -0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 -0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 -0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 -0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 0.00000 2.12177 A38 2.17762 0.00000 -0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 -0.00000 -0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 -0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 -0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07269 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 -0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 -0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 -0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 -0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 -0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 -0.00000 0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 -0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 0.00000 -0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 -0.00000 -0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 -0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 -0.00000 0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 -0.00000 0.00000 -0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 0.00000 2.12206 A68 2.15565 0.00000 -0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 -0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 -0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 -0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 -0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 0.00000 2.08983 A78 2.09081 -0.00000 -0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 -0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 -0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 0.00000 3.14069 A85 3.14090 0.00000 -0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 0.00000 0.00001 -0.00002 -0.00001 0.00525 D2 -3.12072 0.00000 0.00000 -0.00000 0.00000 -3.12072 D3 -0.00480 -0.00000 -0.00001 0.00002 0.00000 -0.00479 D4 3.12488 -0.00000 -0.00001 0.00000 -0.00001 3.12487 D5 -2.84283 -0.00000 -0.00001 -0.00001 -0.00002 -2.84285 D6 -0.75876 -0.00000 -0.00001 -0.00001 -0.00002 -0.75878 D7 1.35410 -0.00000 -0.00001 -0.00001 -0.00002 1.35409 D8 3.00361 -0.00000 0.00000 0.00001 0.00001 3.00362 D9 0.01504 -0.00000 -0.00000 0.00000 -0.00000 0.01504 D10 -1.01687 0.00000 0.00000 0.00001 0.00001 -1.01686 D11 1.05957 0.00000 0.00000 0.00001 0.00001 1.05958 D12 3.12964 -0.00000 0.00000 0.00001 0.00001 3.12965 D13 1.93615 0.00000 0.00001 0.00001 0.00003 1.93618 D14 -2.27059 0.00000 0.00001 0.00001 0.00003 -2.27056 D15 -0.20052 0.00000 0.00001 0.00001 0.00003 -0.20050 D16 -0.02250 -0.00000 0.00000 0.00000 0.00000 -0.02249 D17 3.12512 0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99059 -0.00000 -0.00001 -0.00000 -0.00001 -2.99060 D19 0.15703 -0.00000 -0.00001 -0.00001 -0.00002 0.15701 D20 -0.00411 -0.00000 -0.00001 0.00001 0.00001 -0.00411 D21 3.12129 -0.00000 -0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 0.00000 0.00000 -0.00000 0.00000 -3.12615 D24 -0.00322 0.00000 0.00001 -0.00001 -0.00000 -0.00322 D25 3.13082 -0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 0.00000 0.00000 -0.00001 -0.00000 0.01893 D27 -3.12899 0.00000 0.00000 -0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00001 0.00001 0.00000 -0.00967 D29 3.13964 0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91611 0.00000 -0.00000 -0.00001 -0.00001 -0.91612 D31 1.23794 -0.00000 -0.00001 -0.00001 -0.00001 1.23792 D32 -2.99481 0.00000 -0.00000 -0.00001 -0.00001 -2.99483 D33 -2.98586 -0.00000 -0.00000 -0.00001 -0.00001 -2.98587 D34 -0.83181 -0.00000 -0.00001 -0.00001 -0.00001 -0.83183 D35 1.21862 -0.00000 -0.00000 -0.00001 -0.00001 1.21861 D36 1.18901 -0.00000 -0.00001 -0.00001 -0.00001 1.18899 D37 -2.94014 -0.00000 -0.00001 -0.00001 -0.00001 -2.94015 D38 -0.88970 -0.00000 -0.00001 -0.00001 -0.00001 -0.88971 D39 1.24371 -0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83689 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94569 -0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21288 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 -0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08919 D50 1.16894 0.00000 0.00000 -0.00000 0.00000 1.16894 D51 -1.98009 0.00000 0.00000 -0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19175 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11658 0.00000 -0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 -0.00000 -0.00000 -0.00001 -0.98084 D56 -3.07542 0.00000 -0.00000 -0.00000 -0.00001 -3.07542 D57 -1.04854 -0.00000 -0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 -0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 -0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 -0.00000 -0.00000 -0.00000 -3.11998 D61 1.06580 -0.00000 -0.00000 -0.00000 -0.00001 1.06579 D62 -1.02878 -0.00000 -0.00000 -0.00000 -0.00001 -1.02879 D63 1.88661 0.00000 -0.00001 -0.00003 -0.00004 1.88657 D64 -1.23758 -0.00000 -0.00002 -0.00001 -0.00003 -1.23761 D65 -2.23442 -0.00000 -0.00001 -0.00003 -0.00004 -2.23447 D66 0.92458 -0.00000 -0.00002 -0.00001 -0.00003 0.92454 D67 -0.14729 -0.00000 -0.00001 -0.00003 -0.00004 -0.14733 D68 3.01172 -0.00000 -0.00002 -0.00001 -0.00003 3.01169 D69 -0.00364 0.00000 0.00000 -0.00000 0.00000 -0.00364 D70 3.12959 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 -0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 -0.00000 0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 -0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 -0.00000 -0.00000 -0.00000 0.01663 D75 0.00257 -0.00000 0.00000 -0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D83 3.13549 0.00000 -0.00000 0.00000 -0.00000 3.13549 D84 -0.00693 0.00000 -0.00000 0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00001 -0.00001 -0.00000 0.00367 D86 -3.12477 0.00000 0.00001 0.00000 0.00001 -3.12476 D87 3.12872 0.00000 0.00000 -0.00001 -0.00001 3.12871 D88 0.00027 -0.00000 0.00000 0.00000 0.00001 0.00028 D89 -2.95828 0.00000 0.00005 0.00005 0.00010 -2.95819 D90 0.18617 0.00000 0.00005 0.00005 0.00010 0.18626 D91 0.20047 0.00000 0.00005 0.00005 0.00010 0.20057 D92 -2.93827 0.00000 0.00005 0.00005 0.00010 -2.93817 D93 -3.14132 -0.00000 -0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 -0.00000 -0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 -0.00000 0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 -0.00000 -0.00000 0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00001 0.00000 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00001 0.00902 D104 -3.11829 0.00000 0.00001 0.00001 0.00001 -3.11828 D105 3.13129 -0.00000 -0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 -0.00000 -0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 -0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 -0.00000 -0.00000 -0.00000 -0.00001 3.13730 D109 -0.00434 0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 -0.00000 -0.00000 -0.00001 3.12314 D112 -0.01171 -0.00000 -0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 -0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 -0.00000 -0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 -0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 -0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000318 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.822636D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748105 -1.666319 2.622490 2 9 0 -3.555399 -0.966404 1.769296 3 9 0 -6.962336 -0.892115 -1.447335 4 8 0 -0.771056 0.250102 -1.225936 5 7 0 -2.107290 1.983595 0.748220 6 7 0 1.548476 -1.080827 0.259657 7 7 0 -1.831405 2.689218 -0.369675 8 7 0 -3.692638 3.487776 0.625273 9 7 0 8.589020 0.983223 -1.724633 10 6 0 -1.492579 -0.226755 -0.115883 11 6 0 -0.878226 -1.597556 0.293016 12 6 0 -1.353533 0.788753 1.046291 13 6 0 -2.971503 -0.419545 -0.464818 14 6 0 -0.803506 -2.546907 -0.904039 15 6 0 0.481441 -1.427265 0.908643 16 6 0 -3.932298 -0.775420 0.481625 17 6 0 -3.422676 -0.232985 -1.772412 18 6 0 2.645159 -0.978005 1.082927 19 6 0 -5.275447 -0.939932 0.183825 20 6 0 -4.760319 -0.388438 -2.123523 21 6 0 -3.225106 2.461883 1.316275 22 6 0 2.398284 -1.257571 2.404490 23 6 0 -5.667544 -0.739285 -1.133406 24 6 0 3.930254 -0.573912 0.500099 25 6 0 -2.810316 3.580031 -0.396368 26 6 0 5.129170 -0.655889 1.223939 27 6 0 3.962945 -0.088704 -0.816005 28 6 0 6.328594 -0.255253 0.657044 29 6 0 5.157632 0.313154 -1.393413 30 6 0 6.348407 0.233658 -0.657671 31 6 0 7.583536 0.646731 -1.246547 32 1 0 -1.543337 -2.020634 1.053527 33 1 0 -0.298605 1.051324 1.156141 34 1 0 -1.723739 0.385132 1.987495 35 1 0 -0.125569 -2.143528 -1.657490 36 1 0 -1.792201 -2.676847 -1.352151 37 1 0 -0.433342 -3.525592 -0.587615 38 1 0 -0.968634 1.203500 -1.299705 39 1 0 -2.689894 0.035162 -2.525504 40 1 0 -5.988764 -1.212165 0.953028 41 1 0 -5.102122 -0.241735 -3.142313 42 1 0 -3.647404 2.040626 2.217581 43 1 0 3.080204 -1.234523 3.243038 44 1 0 -2.879196 4.322341 -1.179260 45 1 0 5.130938 -1.048457 2.236088 46 1 0 3.033755 -0.030984 -1.373107 47 1 0 7.253821 -0.322692 1.220344 48 1 0 5.177838 0.690853 -2.410766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442743 0.000000 3 F 8.752929 4.686091 0.000000 4 O 4.559704 4.266599 6.299652 0.000000 5 N 4.998803 3.441237 6.054886 2.947510 0.000000 6 N 2.562494 5.323687 8.682359 3.059181 4.795206 7 N 5.880274 4.572846 6.349311 2.794067 1.350446 8 N 7.090399 4.600798 5.845518 4.737631 2.188837 9 N 9.348663 12.786535 15.666476 9.401978 11.023919 10 C 3.819908 2.890710 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394273 3.813457 12 C 3.595645 2.907151 6.364131 2.406749 1.443829 13 C 4.992134 2.373025 4.137077 2.422745 2.827262 14 C 3.952131 4.149412 6.400367 2.815658 4.995524 15 C 1.750866 4.153214 7.826035 2.989772 4.285000 16 C 5.223330 1.355221 3.593833 3.736430 3.318719 17 C 6.226156 3.619283 3.615152 2.750108 3.605143 18 C 2.538276 6.238441 9.935470 4.302281 5.609712 19 C 6.538952 2.339440 2.347033 4.867560 4.347732 20 C 7.382435 4.115813 2.357923 4.138552 4.572966 21 C 5.876619 3.473827 5.731818 4.168594 1.341998 22 C 1.713969 5.994547 10.128737 5.049533 5.792113 23 C 7.491775 3.597001 1.341043 4.996302 4.861070 24 C 3.977936 7.602625 11.069881 5.075482 6.561581 25 C 7.021399 5.090709 6.192245 3.991891 2.086369 26 C 4.708572 8.707214 12.385315 6.452548 7.717482 27 C 4.964607 7.998727 10.972959 4.763781 6.602195 28 C 6.082429 9.971768 13.471556 7.362475 8.728396 29 C 6.284085 9.357184 12.179869 5.931388 7.756033 30 C 6.762599 10.267214 13.381585 7.142125 8.748578 31 C 8.187965 11.652184 14.628423 8.364028 9.983907 32 H 2.799623 2.381621 6.073996 3.308868 4.055256 33 H 3.260577 3.879934 7.413525 2.557237 2.075300 34 H 3.274397 2.286753 6.393147 3.354397 2.058640 35 H 4.394231 4.989210 6.953531 2.516417 5.171828 36 H 4.824116 3.972142 5.470340 3.102531 5.121578 37 H 3.893262 4.674582 7.092397 3.844134 5.910812 38 H 5.154286 4.562740 6.351209 0.976446 2.469632 39 H 6.420025 4.494167 4.502894 2.327448 3.853971 40 H 6.955484 2.578363 2.609984 5.840426 5.031965 41 H 8.335918 5.200134 2.599296 4.761568 5.390488 42 H 5.764190 3.041653 5.746422 4.830856 2.129372 43 H 2.451574 6.802576 11.089160 6.083425 6.594733 44 H 7.967099 6.092787 6.628307 4.585801 3.127419 45 H 4.443004 8.699257 12.642758 6.964582 7.987429 46 H 4.885009 7.359800 10.033389 3.818018 5.915142 47 H 6.789381 10.842276 14.475493 8.408986 9.652578 48 H 7.107212 9.822874 12.280791 6.081729 8.045090 6 7 8 9 10 6 N 0.000000 7 N 5.102244 0.000000 8 N 6.962405 2.256502 0.000000 9 N 7.600458 10.645731 12.752802 0.000000 10 C 3.180956 2.946542 4.380332 10.280600 0.000000 11 C 2.481331 4.441187 5.821676 10.017987 1.556832 12 C 3.540590 2.417661 3.596303 10.323284 1.549593 13 C 4.625189 3.312595 4.120133 11.713265 1.531712 14 C 3.005894 5.362753 6.863183 10.067509 2.545411 15 C 1.296058 4.891705 6.454522 8.858749 2.527376 16 C 5.493763 4.140312 4.272343 12.835256 2.571047 17 C 5.436956 3.610967 4.434618 12.073205 2.543502 18 C 1.375158 5.966423 7.766615 6.859904 4.372916 19 C 6.825798 5.033738 4.722792 14.126718 3.861158 20 C 6.779369 4.596356 4.870407 13.425551 3.838605 21 C 6.037741 2.199207 1.322319 12.288496 3.504497 22 C 2.313810 6.415871 7.923589 7.771487 4.749071 23 C 7.357188 5.201334 4.986106 14.372410 4.327629 24 C 2.446966 6.678416 8.638371 5.392420 5.468735 25 C 6.415063 1.323830 1.353053 11.766586 4.038158 26 C 3.732530 7.885363 9.764868 4.832320 6.769552 27 C 2.823299 6.441317 8.571840 4.834790 5.501997 28 C 4.867136 8.735540 10.697494 3.509377 7.859324 29 C 4.207354 7.452540 9.616683 3.511854 6.793297 30 C 5.060503 8.545294 10.632864 2.592412 7.873155 31 C 6.455622 9.673768 11.778257 1.163095 9.187885 32 H 3.327577 4.928609 5.928362 10.927304 2.141985 33 H 2.959976 2.712985 4.211601 9.343092 2.162661 34 H 3.980182 3.297977 3.919007 10.976821 2.202735 35 H 2.758118 5.284295 7.046033 9.258787 2.814123 36 H 4.037986 5.455405 6.747181 11.013837 2.760631 37 H 3.259194 6.373848 7.828246 10.150134 3.496690 38 H 3.739733 1.953634 4.042728 9.569631 1.929140 39 H 5.192912 3.525424 4.780527 11.346987 2.703412 40 H 7.570205 5.852688 5.241094 14.983370 4.725387 41 H 7.517175 5.193803 5.485490 13.818744 4.710446 42 H 6.369780 3.226827 2.152147 12.899194 3.902479 43 H 3.357138 7.250610 8.661651 7.742299 5.762664 44 H 7.132250 2.102471 2.148144 11.956886 4.873166 45 H 4.091621 8.320723 10.051250 5.636787 7.076576 46 H 2.444206 5.663582 7.849813 5.658017 4.701769 47 H 5.835122 9.702634 11.605979 3.487270 8.848402 48 H 4.841723 7.568951 9.783949 3.491764 7.113575 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529638 3.902941 3.069006 0.000000 15 C 1.502228 2.880419 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853254 4.482002 17 C 3.549968 3.642855 1.395767 3.601160 4.884310 18 C 3.663611 4.371763 5.852716 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874840 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396945 5.990152 5.387961 22 C 3.912726 4.484225 6.145716 4.781235 2.437343 23 C 5.070392 5.069189 2.796047 5.194128 6.515619 24 C 4.920590 5.483939 6.970592 5.317217 3.576232 25 C 5.569168 3.463339 4.003408 6.467177 6.132840 26 C 6.151598 6.644094 8.278204 6.580341 4.721845 27 C 5.190713 5.701142 6.951213 5.363727 4.109383 28 C 7.339792 7.762508 9.368958 7.652157 5.968762 29 C 6.551827 6.969477 8.214741 6.629827 5.495023 30 C 7.515409 7.907686 9.344763 7.677375 6.295498 31 C 8.888672 9.227593 10.637523 8.981042 7.706235 32 H 1.095328 2.815801 2.628406 2.157864 2.114900 33 H 2.845612 1.092650 3.454757 4.176904 2.610197 34 H 2.741752 1.088957 2.866751 4.219556 3.051479 35 H 2.160799 4.173320 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704251 4.013088 1.093147 2.734701 38 H 3.223484 2.413268 2.709760 3.774834 3.728330 39 H 3.727193 3.887349 2.128965 3.585343 4.897899 40 H 5.167373 5.049529 3.426718 5.667198 6.473931 41 H 5.610796 5.714738 3.426387 5.366729 6.999420 42 H 4.960713 2.863730 3.701966 6.235201 5.548599 43 H 4.950111 5.345781 7.143917 5.831279 3.498589 44 H 6.420020 4.446006 4.796294 7.181282 6.979340 45 H 6.339329 6.843926 8.563876 6.879199 4.850096 46 H 4.531413 5.076786 6.085976 4.612425 3.697335 47 H 8.283442 8.680561 10.363707 8.624422 6.868943 48 H 7.015922 7.390510 8.451714 6.966333 6.128707 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747343 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091354 2.427624 0.000000 21 C 3.417147 4.103820 6.807884 4.130216 4.723709 22 C 6.633713 7.237393 1.373183 7.994898 8.514921 23 C 2.370803 2.388325 8.606401 1.388920 1.387978 24 C 7.865156 7.703643 1.467805 9.218402 9.079860 25 C 4.582540 4.099704 7.261282 5.181077 4.747033 26 C 9.092608 9.071441 2.508775 10.460333 10.444090 27 C 8.030585 7.448687 2.476562 9.331245 8.825802 28 C 10.275566 10.049379 3.777756 11.633851 11.432991 29 C 9.344923 8.606021 3.756577 10.625772 9.969505 30 C 10.392744 9.845530 4.267535 11.713215 11.222277 31 C 11.731306 11.053829 5.696823 13.035218 12.418189 32 H 2.754046 3.835823 4.316414 3.981576 4.806942 33 H 4.122584 4.470536 3.576210 5.447885 5.721539 34 H 2.914149 4.171973 4.665153 4.198053 5.169111 35 H 4.575885 3.812387 4.067587 5.600029 4.977794 36 H 3.399731 2.967748 5.339086 4.184387 3.826428 37 H 4.577053 4.602296 4.331060 5.543171 5.560889 38 H 3.984039 2.882579 4.847206 5.034263 4.194022 39 H 3.353123 1.084445 6.519975 3.869930 2.151205 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845286 2.167312 8.855230 3.403045 1.084565 42 H 3.320366 4.597810 7.070779 3.958588 5.097463 43 H 7.550588 8.273166 2.218366 8.902947 9.538849 44 H 5.463949 4.625819 7.983085 5.940669 5.159622 45 H 9.235526 9.481423 2.741138 10.607375 10.829534 46 H 7.247076 6.471920 2.660819 8.502533 7.838271 47 H 11.219623 11.088383 4.657047 12.587212 12.470980 48 H 9.670081 8.673513 4.626602 10.893233 10.000717 21 22 23 24 25 21 C 0.000000 22 C 6.829426 0.000000 23 C 4.713165 8.822862 0.000000 24 C 7.815457 2.537918 9.737218 0.000000 25 C 2.086972 7.640465 5.231010 7.968323 0.000000 26 C 8.917564 3.035368 11.051382 1.402877 9.143514 27 C 7.919608 3.766431 9.657656 1.403077 7.714453 28 C 9.954426 4.416508 12.138670 2.424502 9.966883 29 C 9.068061 4.950277 10.879322 2.424609 8.669185 30 C 10.025647 5.215751 12.064659 2.800011 9.754419 31 C 11.255647 6.621425 13.323849 4.229327 10.833246 32 H 4.794825 4.236005 4.840828 5.688540 5.922405 33 H 3.252650 3.763320 6.105228 4.577666 3.887588 34 H 2.649063 4.456841 5.153440 5.924504 4.131686 35 H 6.297636 4.863582 5.741084 4.854749 6.446505 36 H 5.964919 5.804039 4.338234 6.371787 6.410819 37 H 6.875217 4.702628 5.954684 5.379266 7.495096 38 H 3.676757 5.577999 5.087418 5.513401 3.139380 39 H 4.575445 7.201774 3.376996 7.304218 4.136885 40 H 4.611766 8.511837 2.163332 9.949846 5.906652 41 H 5.541818 9.383764 2.145451 9.744809 5.234356 42 H 1.080808 6.889367 4.799791 8.197954 3.146937 43 H 7.558623 1.081069 9.793958 2.946644 8.433472 44 H 3.131877 8.475286 5.779018 8.553487 1.081059 45 H 9.109995 2.745812 11.316195 2.163445 9.561184 46 H 7.253999 4.022260 8.733370 2.146481 6.938777 47 H 10.843015 5.084530 13.140600 3.409980 10.914754 48 H 9.361456 5.891431 11.013594 3.410165 8.730164 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812776 6.127532 8.077194 7.505802 8.383892 33 H 5.690335 4.832167 6.773183 6.067589 6.938390 34 H 6.973457 6.357870 8.186590 7.667397 8.495845 35 H 6.174786 4.652563 7.111882 5.832429 6.968716 36 H 7.656755 6.333060 8.709093 7.565844 8.673110 37 H 6.516015 5.584953 7.613676 6.829661 7.754287 38 H 6.856334 5.120960 7.694568 6.191335 7.408906 39 H 8.699059 6.870080 9.567972 7.933635 9.231418 40 H 11.135138 10.169964 12.358018 11.492368 12.525595 41 H 11.131711 9.360051 12.045603 10.422528 11.726638 42 H 9.235083 8.464875 10.355041 9.672233 10.556914 43 H 2.934253 4.309057 4.265955 5.311092 5.296436 44 H 9.730984 8.148876 10.445563 8.983877 10.106337 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250136 3.316144 0.000000 34 H 9.856614 2.586997 1.779317 0.000000 35 H 8.208819 3.061827 4.260697 4.715314 0.000000 36 H 9.947953 2.505961 4.735147 4.531407 1.776324 37 H 9.061611 2.488039 4.899693 4.856962 1.774671 38 H 8.570440 4.032744 2.550152 3.470677 3.470067 39 H 10.370782 4.283731 4.506147 4.628509 3.475040 40 H 13.874471 4.519463 6.127197 4.670324 6.485314 41 H 12.857263 5.782257 6.574380 6.174250 5.530605 42 H 11.835419 4.719741 3.649634 2.548350 6.702734 43 H 6.631402 5.175815 4.582204 5.222791 5.926082 44 H 11.089788 6.855887 4.776306 5.183149 7.044049 45 H 4.584501 6.847592 5.920751 7.007394 6.632495 46 H 4.601720 5.549507 4.321239 5.839568 3.811173 47 H 2.670963 8.961072 7.676665 9.038037 8.127286 48 H 2.672963 8.032912 6.545547 8.189623 6.060303 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967129 4.812268 0.000000 39 H 3.088301 4.639656 2.414608 0.000000 40 H 5.007023 6.211944 6.009322 4.953640 0.000000 41 H 4.482189 6.253615 4.750750 2.505188 4.301126 42 H 6.199945 7.012996 4.499766 5.237898 4.202584 43 H 6.851015 5.680485 6.555423 8.257252 9.353654 44 H 7.085202 8.241499 3.659498 4.497568 6.696777 45 H 7.965988 6.713472 7.401211 9.220217 11.194678 46 H 5.503715 4.984981 4.189088 5.838883 9.392121 47 H 9.694860 8.521723 8.734339 10.631882 13.275115 48 H 7.813035 7.251732 6.267088 7.895841 11.816497 41 42 43 44 45 41 H 0.000000 42 H 6.004485 0.000000 43 H 10.426351 7.552409 0.000000 44 H 5.442956 4.163520 9.270918 0.000000 45 H 11.588507 9.306023 2.292177 10.230949 0.000000 46 H 8.328685 7.862728 4.770688 7.345203 4.296477 47 H 13.103765 11.198949 4.726712 11.402301 2.462744 48 H 10.348065 10.056261 6.330296 8.923011 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864519 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4996917910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4453433606 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 0.000003 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000001 0.000003 -0.000002 Rot= 1.000000 0.000003 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2772 2523. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3090 1657. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000583 -0.000001735 -0.000000666 2 9 0.000000156 -0.000000207 0.000000278 3 9 -0.000000283 0.000000885 0.000000781 4 8 -0.000000283 0.000000342 0.000000117 5 7 0.000000261 -0.000000040 0.000000768 6 7 0.000000130 -0.000000658 -0.000000585 7 7 0.000000585 0.000000692 0.000001433 8 7 0.000000851 0.000000690 0.000001854 9 7 -0.000000177 -0.000000214 -0.000000958 10 6 -0.000000018 0.000000095 0.000000188 11 6 -0.000000102 -0.000000022 -0.000000376 12 6 0.000000086 0.000000011 0.000000384 13 6 -0.000000013 0.000000334 0.000000249 14 6 -0.000000294 0.000000310 -0.000000451 15 6 -0.000000156 0.000000555 -0.000000251 16 6 -0.000000009 0.000000108 0.000000422 17 6 -0.000000249 0.000000710 0.000000437 18 6 0.000000135 -0.000000807 -0.000000596 19 6 -0.000000022 0.000000347 0.000000517 20 6 -0.000000368 0.000000889 0.000000626 21 6 0.000000184 -0.000000439 0.000000948 22 6 0.000000157 -0.000000116 -0.000000518 23 6 -0.000000141 0.000000755 0.000000611 24 6 0.000000072 -0.000000560 -0.000000712 25 6 -0.000000388 -0.000000425 0.000000816 26 6 0.000000126 -0.000000652 -0.000000900 27 6 -0.000000111 -0.000000167 -0.000000566 28 6 0.000000045 -0.000000703 -0.000000894 29 6 -0.000000163 -0.000000018 -0.000000638 30 6 -0.000000078 -0.000000319 -0.000000870 31 6 -0.000000088 -0.000000240 -0.000000919 32 1 -0.000000001 -0.000000247 -0.000000308 33 1 0.000000228 -0.000000256 0.000000323 34 1 0.000000317 -0.000000391 0.000000373 35 1 -0.000000367 0.000000464 -0.000000545 36 1 -0.000000397 0.000000505 -0.000000417 37 1 -0.000000342 0.000000183 -0.000000858 38 1 -0.000000074 0.000000385 0.000000476 39 1 -0.000000330 0.000000850 0.000000420 40 1 0.000000059 0.000000188 0.000000564 41 1 -0.000000453 0.000001203 0.000000692 42 1 0.000000458 -0.000000319 0.000001106 43 1 0.000000311 -0.000001036 -0.000000786 44 1 0.000000191 0.000000540 0.000001577 45 1 0.000000270 -0.000000945 -0.000001014 46 1 -0.000000194 0.000000115 -0.000000451 47 1 0.000000168 -0.000000866 -0.000001116 48 1 -0.000000273 0.000000226 -0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001854 RMS 0.000000574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000550 RMS 0.000000101 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= 1.32D-11 DEPred=-2.82D-11 R=-4.67D-01 Trust test=-4.67D-01 RLast= 2.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-3.24519400D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60413 0.39587 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 -0.00000 0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 -0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 -0.00000 0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 -0.00000 0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 -0.00000 0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 -0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 -0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 -0.00000 0.00000 0.00000 2.19793 R16 2.94199 0.00000 -0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 -0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 -0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 -0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 -0.00000 0.00000 -0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 -0.00000 0.00000 2.06595 R28 2.06575 -0.00000 -0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 -0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 0.00000 2.62987 R31 2.04930 0.00000 -0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 -0.00000 0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 -0.00000 -0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 -0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 -0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 -0.00000 0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 -0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 -0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 -0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 0.00000 0.00000 -0.00000 0.00000 2.05109 R51 2.70102 0.00000 -0.00000 0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86159 0.00000 0.00000 -0.00000 0.00000 1.86160 A3 2.09053 -0.00000 -0.00000 0.00000 -0.00000 2.09053 A4 1.91170 0.00000 -0.00000 0.00000 0.00000 1.91170 A5 2.26842 0.00000 -0.00000 0.00000 0.00000 2.26842 A6 1.95711 0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 0.00000 -0.00000 0.00000 -0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 -0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 -0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 -0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 -0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 -0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 0.00000 -0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 -0.00000 -0.00000 0.00000 -0.00000 1.88478 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 -0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 0.00000 -0.00000 0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 -0.00000 0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 -0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 -0.00000 0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 -0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 -0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17762 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 -0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 -0.00000 0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 -0.00000 0.00000 2.09660 A45 2.00156 0.00000 -0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 -0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 -0.00000 0.00000 0.00000 2.04918 A49 2.11215 -0.00000 -0.00000 0.00000 0.00000 2.11215 A50 2.12185 0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 -0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 -0.00000 0.00000 2.14068 A56 2.21432 0.00000 -0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 -0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 -0.00000 0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 -0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 -0.00000 0.00000 2.00544 A67 2.12206 -0.00000 -0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 -0.00000 -0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 -0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 0.00000 -0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 -0.00000 -0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 0.00000 2.09019 A76 2.10314 0.00000 -0.00000 0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 0.00000 2.09081 A79 2.10281 0.00000 -0.00000 0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 0.00000 -0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00525 0.00000 0.00000 0.00002 0.00002 0.00528 D2 -3.12072 0.00000 -0.00000 0.00001 0.00001 -3.12071 D3 -0.00479 -0.00000 -0.00000 -0.00002 -0.00002 -0.00482 D4 3.12487 -0.00000 0.00000 -0.00001 -0.00000 3.12486 D5 -2.84285 -0.00000 0.00001 -0.00001 -0.00000 -2.84285 D6 -0.75878 0.00000 0.00001 -0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00001 -0.00000 0.00000 1.35409 D8 3.00362 -0.00000 -0.00000 -0.00000 -0.00001 3.00361 D9 0.01504 -0.00000 0.00000 -0.00001 -0.00001 0.01504 D10 -1.01686 -0.00000 -0.00000 0.00000 -0.00000 -1.01686 D11 1.05958 -0.00000 -0.00000 0.00000 -0.00000 1.05958 D12 3.12965 -0.00000 -0.00000 0.00000 -0.00000 3.12965 D13 1.93618 0.00000 -0.00001 0.00001 -0.00000 1.93618 D14 -2.27056 0.00000 -0.00001 0.00001 -0.00000 -2.27056 D15 -0.20050 -0.00000 -0.00001 0.00001 -0.00000 -0.20050 D16 -0.02249 -0.00000 -0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00001 -0.00000 -2.99060 D19 0.15701 0.00000 0.00001 -0.00000 0.00000 0.15702 D20 -0.00411 -0.00000 -0.00000 -0.00002 -0.00002 -0.00413 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12615 0.00000 -0.00000 0.00000 0.00000 -3.12614 D24 -0.00322 0.00000 0.00000 0.00001 0.00001 -0.00320 D25 3.13082 -0.00000 -0.00000 -0.00000 -0.00000 3.13082 D26 0.01893 0.00000 0.00000 0.00001 0.00001 0.01894 D27 -3.12899 0.00000 -0.00000 0.00000 0.00000 -3.12899 D28 -0.00967 -0.00000 -0.00000 -0.00001 -0.00002 -0.00969 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00001 -0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00001 -0.00000 0.00000 1.23793 D32 -2.99483 0.00000 0.00001 -0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 -0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 -0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 -0.00000 0.00000 1.21861 D36 1.18899 -0.00000 0.00000 -0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 -0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 -0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 -0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 -0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 -0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 -0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 0.00000 -0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 -0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 0.00000 -0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 -0.00000 0.00000 -0.00000 -3.04497 D49 0.08919 -0.00000 -0.00000 0.00000 0.00000 0.08919 D50 1.16894 0.00000 -0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 -0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 -0.00000 0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 -0.00000 0.00000 -0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 0.00000 -1.02879 D63 1.88657 0.00000 0.00002 0.00000 0.00002 1.88659 D64 -1.23761 -0.00000 0.00001 -0.00001 0.00000 -1.23761 D65 -2.23447 0.00000 0.00002 0.00000 0.00002 -2.23445 D66 0.92454 -0.00000 0.00001 -0.00001 -0.00000 0.92454 D67 -0.14733 0.00000 0.00002 0.00000 0.00002 -0.14731 D68 3.01169 -0.00000 0.00001 -0.00001 -0.00000 3.01168 D69 -0.00364 -0.00000 -0.00000 0.00000 0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 0.00000 0.01663 D75 0.00258 0.00000 -0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 -0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 -0.00000 0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 -0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 -0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 -0.00000 0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00367 0.00000 0.00000 0.00002 0.00002 0.00369 D86 -3.12476 0.00000 -0.00000 0.00000 -0.00000 -3.12476 D87 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D88 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D89 -2.95819 -0.00000 -0.00004 -0.00000 -0.00004 -2.95823 D90 0.18626 -0.00000 -0.00004 -0.00000 -0.00004 0.18622 D91 0.20057 -0.00000 -0.00004 0.00000 -0.00004 0.20053 D92 -2.93817 -0.00000 -0.00004 0.00000 -0.00004 -2.93821 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 0.00000 -0.00000 0.00000 0.00000 0.00087 D95 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 -0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 -0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00000 -0.00000 -0.00000 0.02616 D103 0.00902 -0.00000 -0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 -0.00000 -0.00000 -0.00001 -3.11829 D105 3.13128 -0.00000 0.00000 -0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 -0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D108 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 0.00000 0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D118 -3.14056 -0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 -0.00000 -0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.969691D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748111 -1.666361 2.622480 2 9 0 -3.555399 -0.966406 1.769296 3 9 0 -6.962338 -0.892111 -1.447332 4 8 0 -0.771060 0.250107 -1.225936 5 7 0 -2.107288 1.983597 0.748226 6 7 0 1.548477 -1.080830 0.259655 7 7 0 -1.831402 2.689223 -0.369667 8 7 0 -3.692634 3.487781 0.625282 9 7 0 8.589018 0.983229 -1.724632 10 6 0 -1.492579 -0.226752 -0.115883 11 6 0 -0.878226 -1.597555 0.293011 12 6 0 -1.353533 0.788754 1.046294 13 6 0 -2.971504 -0.419542 -0.464816 14 6 0 -0.803506 -2.546899 -0.904050 15 6 0 0.481441 -1.427270 0.908638 16 6 0 -3.932299 -0.775420 0.481626 17 6 0 -3.422678 -0.232980 -1.772410 18 6 0 2.645160 -0.978014 1.082926 19 6 0 -5.275447 -0.939931 0.183827 20 6 0 -4.760321 -0.388432 -2.123521 21 6 0 -3.225105 2.461884 1.316281 22 6 0 2.398285 -1.257588 2.404486 23 6 0 -5.667545 -0.739282 -1.133404 24 6 0 3.930255 -0.573916 0.500099 25 6 0 -2.810317 3.580031 -0.396364 26 6 0 5.129165 -0.655851 1.223953 27 6 0 3.962952 -0.088746 -0.816018 28 6 0 6.328589 -0.255214 0.657058 29 6 0 5.157637 0.313116 -1.393426 30 6 0 6.348406 0.233659 -0.657671 31 6 0 7.583535 0.646735 -1.246547 32 1 0 -1.543337 -2.020637 1.053519 33 1 0 -0.298604 1.051323 1.156144 34 1 0 -1.723739 0.385132 1.987497 35 1 0 -0.125568 -2.143517 -1.657498 36 1 0 -1.792202 -2.676836 -1.352163 37 1 0 -0.433343 -3.525587 -0.587631 38 1 0 -0.968637 1.203506 -1.299702 39 1 0 -2.689896 0.035169 -2.525502 40 1 0 -5.988764 -1.212166 0.953029 41 1 0 -5.102124 -0.241727 -3.142310 42 1 0 -3.647403 2.040627 2.217587 43 1 0 3.080204 -1.234549 3.243036 44 1 0 -2.879196 4.322343 -1.179254 45 1 0 5.130930 -1.048387 2.236116 46 1 0 3.033766 -0.031055 -1.373130 47 1 0 7.253811 -0.322620 1.220370 48 1 0 5.177847 0.690786 -2.410790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442753 0.000000 3 F 8.752933 4.686091 0.000000 4 O 4.559719 4.266599 6.299651 0.000000 5 N 4.998832 3.441240 6.054889 2.947509 0.000000 6 N 2.562493 5.323688 8.682361 3.059188 4.795210 7 N 5.880301 4.572850 6.349317 2.794067 1.350446 8 N 7.090429 4.600803 5.845524 4.737630 2.188837 9 N 9.348665 12.786535 15.666475 9.401979 11.023916 10 C 3.819921 2.890711 5.668661 1.407197 2.451570 11 C 2.841854 3.121702 6.367327 2.394272 3.813459 12 C 3.595671 2.907152 6.364132 2.406750 1.443829 13 C 4.992143 2.373026 4.137077 2.422744 2.827264 14 C 3.952123 4.149415 6.400366 2.815654 4.995524 15 C 1.750866 4.153216 7.826035 2.989776 4.285005 16 C 5.223338 1.355221 3.593832 3.736430 3.318722 17 C 6.226163 3.619283 3.615152 2.750106 3.605144 18 C 2.538276 6.238443 9.935472 4.302289 5.609718 19 C 6.538958 2.339440 2.347033 4.867559 4.347735 20 C 7.382441 4.115813 2.357923 4.138550 4.572968 21 C 5.876649 3.473830 5.731819 4.168593 1.341998 22 C 1.713969 5.994547 10.128738 5.049540 5.792121 23 C 7.491780 3.597001 1.341043 4.996300 4.861073 24 C 3.977937 7.602626 11.069883 5.075488 6.561583 25 C 7.021428 5.090709 6.192242 3.991886 2.086369 26 C 4.708572 8.707209 12.385315 6.452548 7.717465 27 C 4.964609 7.998733 10.972962 4.763792 6.602217 28 C 6.082430 9.971764 13.471556 7.362474 8.728379 29 C 6.284087 9.357189 12.179871 5.931397 7.756051 30 C 6.762601 10.267214 13.381585 7.142128 8.748577 31 C 8.187967 11.652183 14.628423 8.364030 9.983906 32 H 2.799622 2.381624 6.073993 3.308868 4.055261 33 H 3.260607 3.879935 7.413526 2.557238 2.075300 34 H 3.274425 2.286754 6.393147 3.354398 2.058640 35 H 4.394224 4.989213 6.953532 2.516414 5.171827 36 H 4.824109 3.972146 5.470339 3.102524 5.121577 37 H 3.893246 4.674584 7.092394 3.844132 5.910813 38 H 5.154306 4.562741 6.351209 0.976446 2.469631 39 H 6.420032 4.494167 4.502894 2.327445 3.853971 40 H 6.955490 2.578363 2.609984 5.840426 5.031968 41 H 8.335923 5.200134 2.599296 4.761565 5.390489 42 H 5.764220 3.041657 5.746423 4.830855 2.129372 43 H 2.451573 6.802576 11.089160 6.083433 6.594742 44 H 7.967127 6.092788 6.628306 4.585796 3.127419 45 H 4.443003 8.699250 12.642758 6.964580 7.987399 46 H 4.885012 7.359811 10.033394 3.818038 5.915185 47 H 6.789381 10.842269 14.475491 8.408982 9.652551 48 H 7.107215 9.822881 12.280794 6.081741 8.045119 6 7 8 9 10 6 N 0.000000 7 N 5.102248 0.000000 8 N 6.962409 2.256502 0.000000 9 N 7.600457 10.645726 12.752797 0.000000 10 C 3.180959 2.946543 4.380334 10.280600 0.000000 11 C 2.481331 4.441188 5.821679 10.017986 1.556832 12 C 3.540594 2.417661 3.596303 10.323282 1.549594 13 C 4.625191 3.312599 4.120136 11.713265 1.531712 14 C 3.005893 5.362752 6.863183 10.067506 2.545410 15 C 1.296058 4.891709 6.454527 8.858748 2.527379 16 C 5.493765 4.140317 4.272349 12.835256 2.571047 17 C 5.436959 3.610972 4.434621 12.073205 2.543502 18 C 1.375158 5.966428 7.766621 6.859905 4.372920 19 C 6.825800 5.033743 4.722798 14.126718 3.861158 20 C 6.779371 4.596361 4.870411 13.425550 3.838605 21 C 6.037746 2.199207 1.322319 12.288493 3.504497 22 C 2.313810 6.415878 7.923597 7.771490 4.749074 23 C 7.357190 5.201340 4.986112 14.372410 4.327629 24 C 2.446966 6.678417 8.638373 5.392421 5.468737 25 C 6.415066 1.323830 1.353053 11.766585 4.038156 26 C 3.732533 7.885343 9.764847 4.832320 6.769549 27 C 2.823295 6.441341 8.571865 4.834790 5.502005 28 C 4.867138 8.735520 10.697473 3.509378 7.859320 29 C 4.207351 7.452559 9.616703 3.511855 6.793302 30 C 5.060503 8.545291 10.632862 2.592412 7.873155 31 C 6.455621 9.673764 11.778254 1.163095 9.187885 32 H 3.327578 4.928613 5.928367 10.927303 2.141985 33 H 2.959980 2.712984 4.211600 9.343090 2.162661 34 H 3.980186 3.297977 3.919007 10.976820 2.202736 35 H 2.758116 5.284293 7.046032 9.258782 2.814122 36 H 4.037985 5.455403 6.747180 11.013833 2.760629 37 H 3.259193 6.373848 7.828248 10.150133 3.496690 38 H 3.739740 1.953634 4.042726 9.569632 1.929140 39 H 5.192914 3.525428 4.780529 11.346987 2.703412 40 H 7.570206 5.852694 5.241101 14.983369 4.725388 41 H 7.517177 5.193808 5.485494 13.818744 4.710445 42 H 6.369785 3.226828 2.152147 12.899192 3.902480 43 H 3.357138 7.250619 8.661661 7.742305 5.762668 44 H 7.132253 2.102471 2.148144 11.956883 4.873164 45 H 4.091628 8.320691 10.051213 5.636786 7.076571 46 H 2.444197 5.663630 7.849861 5.658017 4.701784 47 H 5.835125 9.702603 11.605944 3.487270 8.848396 48 H 4.841717 7.568983 9.783984 3.491764 7.113583 11 12 13 14 15 11 C 0.000000 12 C 2.547121 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902942 3.069005 0.000000 15 C 1.502228 2.880423 3.850289 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853256 4.482003 17 C 3.549967 3.642855 1.395767 3.601157 4.884311 18 C 3.663612 4.371768 5.852719 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729933 4.799969 2.439699 4.669311 6.144041 21 C 4.799372 2.524884 3.396945 5.990152 5.387966 22 C 3.912727 4.484232 6.145718 4.781234 2.437343 23 C 5.070391 5.069189 2.796047 5.194127 6.515619 24 C 4.920591 5.483941 6.970594 5.317217 3.576232 25 C 5.569166 3.463338 4.003405 6.467172 6.132843 26 C 6.151602 6.644081 8.278202 6.580353 4.721848 27 C 5.190708 5.701159 6.951219 5.363711 4.109380 28 C 7.339795 7.762497 9.368956 7.652167 5.968764 29 C 6.551822 6.969490 8.214746 6.629812 5.495021 30 C 7.515408 7.907685 9.344763 7.677373 6.295498 31 C 8.888671 9.227593 10.637523 8.981039 7.706235 32 H 1.095328 2.815805 2.628404 2.157864 2.114900 33 H 2.845614 1.092650 3.454758 4.176904 2.610202 34 H 2.741756 1.088957 2.866751 4.219559 3.051484 35 H 2.160799 4.173320 3.534676 1.090872 2.732494 36 H 2.169515 4.237374 2.696945 1.093255 3.441233 37 H 2.165815 4.704253 4.013086 1.093147 2.734700 38 H 3.223484 2.413268 2.709760 3.774831 3.728334 39 H 3.727190 3.887349 2.128965 3.585338 4.897900 40 H 5.167374 5.049530 3.426718 5.667200 6.473932 41 H 5.610794 5.714738 3.426387 5.366725 6.999420 42 H 4.960716 2.863730 3.701967 6.235203 5.548604 43 H 4.950110 5.345788 7.143919 5.831277 3.498589 44 H 6.420019 4.446005 4.796292 7.181275 6.979343 45 H 6.339338 6.843904 8.563873 6.879224 4.850103 46 H 4.531405 5.076819 6.085986 4.612393 3.697329 47 H 8.283446 8.680542 10.363702 8.624439 6.868946 48 H 7.015915 7.390531 8.451720 6.966309 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747346 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417150 4.103820 6.807890 4.130219 4.723709 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218403 9.079862 25 C 4.582539 4.099700 7.261288 5.181076 4.747029 26 C 9.092606 9.071440 2.508776 10.460331 10.444091 27 C 8.030590 7.448692 2.476563 9.331250 8.825806 28 C 10.275563 10.049378 3.777757 11.633849 11.432991 29 C 9.344927 8.606024 3.756578 10.625775 9.969508 30 C 10.392744 9.845531 4.267535 11.713215 11.222278 31 C 11.731306 11.053829 5.696823 13.035218 12.418189 32 H 2.754045 3.835820 4.316415 3.981575 4.806939 33 H 4.122584 4.470536 3.576216 5.447886 5.721539 34 H 2.914150 4.171973 4.665157 4.198054 5.169111 35 H 4.575887 3.812386 4.067586 5.600031 4.977794 36 H 3.399732 2.967742 5.339086 4.184388 3.826423 37 H 4.577053 4.602291 4.331059 5.543170 5.560884 38 H 3.984039 2.882578 4.847213 5.034262 4.194021 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638076 1.083792 3.413615 41 H 3.845286 2.167312 8.855233 3.403045 1.084565 42 H 3.320368 4.597810 7.070785 3.958590 5.097463 43 H 7.550588 8.273168 2.218366 8.902947 9.538851 44 H 5.463949 4.625816 7.983092 5.940669 5.159620 45 H 9.235522 9.481422 2.741140 10.607372 10.829534 46 H 7.247086 6.471929 2.660819 8.502540 7.838277 47 H 11.219618 11.088380 4.657048 12.587208 12.470978 48 H 9.670087 8.673517 4.626602 10.893238 10.000721 21 22 23 24 25 21 C 0.000000 22 C 6.829435 0.000000 23 C 4.713166 8.822863 0.000000 24 C 7.815460 2.537919 9.737219 0.000000 25 C 2.086972 7.640474 5.231008 7.968327 0.000000 26 C 8.917546 3.035367 11.051382 1.402877 9.143495 27 C 7.919632 3.766434 9.657660 1.403077 7.714480 28 C 9.954409 4.416509 12.138669 2.424502 9.966865 29 C 9.068080 4.950281 10.879325 2.424609 8.669208 30 C 10.025647 5.215754 12.064660 2.800011 9.754420 31 C 11.255645 6.621428 13.323849 4.229328 10.833245 32 H 4.794829 4.236005 4.840826 5.688540 5.922405 33 H 3.252650 3.763328 6.105229 4.577669 3.887588 34 H 2.649063 4.456847 5.153440 5.924506 4.131686 35 H 6.297635 4.863581 5.741085 4.854747 6.446498 36 H 5.964918 5.804038 4.338232 6.371786 6.410811 37 H 6.875218 4.702627 5.954681 5.379266 7.495091 38 H 3.676755 5.578007 5.087417 5.513407 3.139375 39 H 4.575444 7.201776 3.376996 7.304221 4.136880 40 H 4.611769 8.511838 2.163332 9.949847 5.906652 41 H 5.541818 9.383765 2.145451 9.744812 5.234352 42 H 1.080808 6.889375 4.799793 8.197957 3.146937 43 H 7.558633 1.081069 9.793959 2.946647 8.433484 44 H 3.131877 8.475295 5.779017 8.553491 1.081059 45 H 9.109963 2.745809 11.316195 2.163446 9.561151 46 H 7.254043 4.022264 8.733376 2.146481 6.938827 47 H 10.842986 5.084529 13.140597 3.409980 10.914723 48 H 9.361488 5.891435 11.013598 3.410165 8.730202 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812780 6.127527 8.077197 7.505798 8.383891 33 H 5.690319 4.832188 6.773169 6.067605 6.938390 34 H 6.973445 6.357885 8.186580 7.667409 8.495845 35 H 6.174798 4.652544 7.111891 5.832412 6.968713 36 H 7.656766 6.333044 8.709102 7.565829 8.673107 37 H 6.516035 5.584930 7.613692 6.829642 7.754287 38 H 6.856328 5.120980 7.694562 6.191350 7.408909 39 H 8.699060 6.870085 9.567971 7.933639 9.231419 40 H 11.135135 10.169968 12.358015 11.492371 12.525595 41 H 11.131713 9.360055 12.045604 10.422530 11.726639 42 H 9.235066 8.464897 10.355025 9.672251 10.556914 43 H 2.934251 4.309064 4.265956 5.311099 5.296442 44 H 9.730965 8.148903 10.445543 8.983900 10.106336 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250135 3.316147 0.000000 34 H 9.856613 2.587003 1.779317 0.000000 35 H 8.208816 3.061826 4.260695 4.715316 0.000000 36 H 9.947950 2.505960 4.735146 4.531409 1.776324 37 H 9.061610 2.488038 4.899695 4.856966 1.774671 38 H 8.570441 4.032745 2.550154 3.470677 3.470064 39 H 10.370782 4.283728 4.506147 4.628509 3.475037 40 H 13.874471 4.519463 6.127198 4.670324 6.485317 41 H 12.857263 5.782254 6.574381 6.174250 5.530604 42 H 11.835418 4.719747 3.649634 2.548350 6.702735 43 H 6.631408 5.175814 4.582213 5.222797 5.926080 44 H 11.089786 6.855888 4.776307 5.183149 7.044042 45 H 4.584501 6.847602 5.920723 7.007372 6.632519 46 H 4.601719 5.549499 4.321280 5.839596 3.811135 47 H 2.670963 8.961078 7.676641 9.038019 8.127301 48 H 2.672963 8.032905 6.545573 8.189642 6.060275 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967122 4.812266 0.000000 39 H 3.088292 4.639650 2.414607 0.000000 40 H 5.007026 6.211944 6.009321 4.953640 0.000000 41 H 4.482183 6.253609 4.750749 2.505188 4.301125 42 H 6.199947 7.012999 4.499764 5.237897 4.202588 43 H 6.851013 5.680482 6.555433 8.257255 9.353653 44 H 7.085193 8.241493 3.659493 4.497564 6.696778 45 H 7.966012 6.713509 7.401199 9.220218 11.194674 46 H 5.503685 4.984938 4.189124 5.838891 9.392129 47 H 9.694875 8.521749 8.734327 10.631880 13.275111 48 H 7.813011 7.251701 6.267110 7.895846 11.816502 41 42 43 44 45 41 H 0.000000 42 H 6.004485 0.000000 43 H 10.426352 7.552418 0.000000 44 H 5.442953 4.163520 9.270930 0.000000 45 H 11.588509 9.305991 2.292165 10.230914 0.000000 46 H 8.328690 7.862768 4.770696 7.345256 4.296478 47 H 13.103764 11.198921 4.726710 11.402267 2.462742 48 H 10.348068 10.056290 6.330305 8.923051 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864511 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4987088468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4443604984 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000001 -0.000004 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3062 370. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1596 1395. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000132 0.000000416 -0.000000477 2 9 0.000000198 -0.000000195 0.000000146 3 9 -0.000000383 0.000000888 0.000000749 4 8 -0.000000028 0.000000368 0.000000225 5 7 0.000000263 0.000000002 0.000001171 6 7 -0.000000465 0.000000304 -0.000000330 7 7 -0.000000266 -0.000000415 0.000000340 8 7 -0.000000206 -0.000000696 0.000000909 9 7 -0.000000274 -0.000000253 -0.000000918 10 6 -0.000000089 0.000000055 0.000000225 11 6 0.000000050 -0.000000009 -0.000000133 12 6 0.000000321 -0.000000388 0.000000400 13 6 -0.000000261 0.000000332 0.000000365 14 6 -0.000000352 0.000000259 -0.000000610 15 6 0.000000289 -0.000001262 -0.000000670 16 6 0.000000163 0.000000214 0.000000393 17 6 -0.000000187 0.000000716 0.000000566 18 6 0.000000049 -0.000000101 -0.000000702 19 6 -0.000000016 0.000000328 0.000000580 20 6 -0.000000314 0.000000929 0.000000533 21 6 0.000000663 0.000000176 0.000001328 22 6 0.000000446 -0.000001749 -0.000000673 23 6 -0.000000161 0.000000696 0.000000678 24 6 0.000000035 -0.000000301 -0.000000700 25 6 0.000000890 0.000001315 0.000002133 26 6 0.000000210 -0.000000775 -0.000000886 27 6 -0.000000122 -0.000000031 -0.000000639 28 6 0.000000088 -0.000000656 -0.000000929 29 6 -0.000000198 -0.000000071 -0.000000683 30 6 -0.000000152 -0.000000353 -0.000000785 31 6 0.000000126 -0.000000163 -0.000001009 32 1 0.000000034 -0.000000099 -0.000000310 33 1 0.000000276 -0.000000293 0.000000340 34 1 0.000000346 -0.000000404 0.000000315 35 1 -0.000000411 0.000000399 -0.000000524 36 1 -0.000000354 0.000000452 -0.000000448 37 1 -0.000000342 0.000000190 -0.000000869 38 1 -0.000000049 0.000000445 0.000000482 39 1 -0.000000378 0.000000846 0.000000411 40 1 0.000000053 0.000000187 0.000000563 41 1 -0.000000477 0.000001204 0.000000658 42 1 0.000000533 -0.000000264 0.000001012 43 1 0.000000505 -0.000001180 -0.000000692 44 1 0.000000149 0.000000496 0.000001533 45 1 0.000000237 -0.000001046 -0.000000965 46 1 -0.000000202 0.000000135 -0.000000431 47 1 0.000000178 -0.000000902 -0.000001114 48 1 -0.000000284 0.000000256 -0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002133 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000660 RMS 0.000000126 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -2.73D-11 DEPred=-5.97D-11 R= 4.57D-01 Trust test= 4.57D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-4.81294195D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960877D-03 Quartic linear search produced a step of -0.32426. Iteration 1 RMS(Cart)= 0.00003161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 -0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 -0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 -0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 -0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 -0.00000 -0.00000 -0.00000 2.94198 R17 2.92831 -0.00000 -0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 -0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 -0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 -0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 -0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 -0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 -0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 -0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 -0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 -0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 -0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 -0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 -0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 -0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 -0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 0.00000 -0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 -0.00000 0.00000 0.00000 1.56037 A2 1.86160 0.00000 -0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 -0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 -0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 0.00000 -0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 -0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 -0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 -0.00000 0.00000 -0.00000 1.94442 A17 1.85755 0.00000 -0.00000 0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 -0.00000 0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 -0.00000 -0.00000 0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 -0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 -0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 -0.00000 0.00000 1.92875 A32 1.92375 -0.00000 -0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 -0.00000 0.00000 0.00000 1.89710 A35 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 -0.00000 -0.00000 -0.00000 2.12177 A38 2.17762 -0.00000 -0.00000 0.00000 0.00000 2.17762 A39 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 -0.00000 0.00000 2.15579 A42 2.13190 0.00000 -0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 -0.00000 -0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 0.00000 -0.00000 -0.00000 2.07269 A47 2.20881 -0.00000 -0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 0.00000 -0.00000 0.00000 0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 -0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 -0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 -0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 -0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 -0.00000 -0.00000 0.00000 0.00000 1.92203 A58 2.11033 0.00000 0.00000 -0.00000 -0.00000 2.11032 A59 2.25076 0.00000 -0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 -0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 -0.00000 0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 -0.00000 0.00000 0.00000 2.00544 A67 2.12206 0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 -0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 -0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 -0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 -0.00000 0.00000 0.00000 2.10711 A73 2.07157 0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 -0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 -0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 -0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 -0.00000 0.00000 0.00000 2.09596 A84 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00528 -0.00000 -0.00001 -0.00001 -0.00002 0.00526 D2 -3.12071 -0.00000 -0.00000 -0.00001 -0.00001 -3.12072 D3 -0.00482 0.00000 0.00001 0.00001 0.00002 -0.00480 D4 3.12486 0.00000 0.00000 0.00001 0.00001 3.12488 D5 -2.84285 0.00000 0.00000 0.00001 0.00001 -2.84284 D6 -0.75878 -0.00000 -0.00000 0.00001 0.00001 -0.75877 D7 1.35409 -0.00000 -0.00000 0.00001 0.00001 1.35410 D8 3.00361 0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 0.00000 0.00000 0.00000 0.00001 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93618 -0.00000 0.00000 -0.00001 -0.00001 1.93616 D14 -2.27056 -0.00000 0.00000 -0.00001 -0.00001 -2.27058 D15 -0.20050 -0.00000 0.00000 -0.00001 -0.00001 -0.20051 D16 -0.02250 0.00000 0.00000 -0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 -0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00001 0.00001 -2.99059 D19 0.15702 -0.00000 -0.00000 0.00001 0.00001 0.15702 D20 -0.00413 0.00000 0.00001 0.00001 0.00001 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12129 D22 0.00028 0.00000 -0.00000 0.00000 0.00000 0.00028 D23 -3.12614 -0.00000 -0.00000 -0.00000 -0.00001 -3.12615 D24 -0.00320 -0.00000 -0.00000 -0.00001 -0.00001 -0.00322 D25 3.13082 0.00000 0.00000 -0.00000 0.00000 3.13082 D26 0.01894 -0.00000 -0.00000 -0.00000 -0.00001 0.01894 D27 -3.12899 -0.00000 -0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00969 0.00000 0.00001 0.00001 0.00001 -0.00968 D29 3.13964 -0.00000 -0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 -0.00000 0.00001 0.00000 -0.91611 D31 1.23793 -0.00000 -0.00000 0.00001 0.00001 1.23793 D32 -2.99482 -0.00000 -0.00000 0.00001 0.00000 -2.99482 D33 -2.98587 -0.00000 -0.00000 0.00001 0.00000 -2.98586 D34 -0.83182 0.00000 -0.00000 0.00001 0.00001 -0.83182 D35 1.21861 -0.00000 -0.00000 0.00001 0.00000 1.21862 D36 1.18900 0.00000 -0.00000 0.00001 0.00001 1.18900 D37 -2.94015 0.00000 -0.00000 0.00001 0.00001 -2.94014 D38 -0.88971 0.00000 -0.00000 0.00001 0.00001 -0.88970 D39 1.24371 0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83689 D41 -2.94568 0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21288 D48 -3.04497 0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08919 0.00000 -0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 -0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 -0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 -0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 -0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 -0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 -0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 -0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 -0.00000 0.00000 0.00000 -1.02878 D63 1.88659 -0.00000 -0.00001 0.00002 0.00001 1.88660 D64 -1.23761 0.00000 -0.00000 0.00002 0.00002 -1.23759 D65 -2.23445 -0.00000 -0.00001 0.00002 0.00001 -2.23444 D66 0.92454 0.00000 0.00000 0.00002 0.00002 0.92456 D67 -0.14731 -0.00000 -0.00001 0.00002 0.00001 -0.14730 D68 3.01168 0.00000 0.00000 0.00002 0.00002 3.01170 D69 -0.00364 -0.00000 -0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 0.00000 0.00000 -0.00000 -0.00000 3.12959 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 -0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 -0.00000 0.00000 0.00000 0.01663 D75 0.00258 -0.00000 -0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 -0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 -0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 -0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 -0.00000 -0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 -0.00000 -0.00000 0.00000 0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 0.00000 -0.00693 D85 0.00369 -0.00000 -0.00001 -0.00001 -0.00001 0.00368 D86 -3.12476 -0.00000 0.00000 -0.00001 -0.00001 -3.12477 D87 3.12872 -0.00000 -0.00000 -0.00000 -0.00001 3.12872 D88 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95823 0.00000 0.00001 -0.00008 -0.00006 -2.95829 D90 0.18622 0.00000 0.00001 -0.00007 -0.00006 0.18616 D91 0.20053 0.00000 0.00001 -0.00008 -0.00007 0.20046 D92 -2.93821 0.00000 0.00001 -0.00008 -0.00007 -2.93828 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D95 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 -0.00000 0.00000 0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 -0.00000 -0.00000 -3.12973 D102 0.02616 0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11829 0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 -0.00000 0.00000 0.00000 3.13129 D106 -0.00707 0.00000 -0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 -0.00000 -0.00000 0.00000 0.00000 -0.00753 D108 3.13730 0.00000 -0.00000 0.00000 0.00000 3.13731 D109 -0.00434 0.00000 -0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12315 -0.00000 -0.00000 0.00001 0.00001 3.12315 D112 -0.01171 -0.00000 -0.00000 0.00000 0.00000 -0.01171 D113 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 -0.00000 -0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 -0.00000 0.00000 0.00000 3.13297 D120 -0.00565 -0.00000 -0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 -0.00000 -0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-9.655169D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666395 2.622469 2 9 0 -3.555392 -0.966409 1.769297 3 9 0 -6.962346 -0.892085 -1.447314 4 8 0 -0.771060 0.250099 -1.225945 5 7 0 -2.107271 1.983592 0.748226 6 7 0 1.548471 -1.080825 0.259654 7 7 0 -1.831381 2.689221 -0.369664 8 7 0 -3.692617 3.487776 0.625280 9 7 0 8.589007 0.983256 -1.724625 10 6 0 -1.492578 -0.226758 -0.115889 11 6 0 -0.878229 -1.597564 0.293001 12 6 0 -1.353521 0.788744 1.046289 13 6 0 -2.971506 -0.419541 -0.464816 14 6 0 -0.803511 -2.546906 -0.904061 15 6 0 0.481437 -1.427284 0.908631 16 6 0 -3.932297 -0.775417 0.481629 17 6 0 -3.422684 -0.232971 -1.772407 18 6 0 2.645156 -0.978024 1.082924 19 6 0 -5.275448 -0.939920 0.183836 20 6 0 -4.760330 -0.388415 -2.123512 21 6 0 -3.225090 2.461878 1.316278 22 6 0 2.398284 -1.257631 2.404478 23 6 0 -5.667551 -0.739263 -1.133392 24 6 0 3.930249 -0.573915 0.500101 25 6 0 -2.810292 3.580034 -0.396358 26 6 0 5.129152 -0.655793 1.223974 27 6 0 3.962953 -0.088790 -0.816034 28 6 0 6.328573 -0.255150 0.657081 29 6 0 5.157637 0.313077 -1.393440 30 6 0 6.348398 0.233674 -0.657666 31 6 0 7.583526 0.646756 -1.246541 32 1 0 -1.543342 -2.020646 1.053508 33 1 0 -0.298591 1.051308 1.156136 34 1 0 -1.723727 0.385122 1.987493 35 1 0 -0.125570 -2.143525 -1.657507 36 1 0 -1.792206 -2.676837 -1.352177 37 1 0 -0.433354 -3.525596 -0.587643 38 1 0 -0.968628 1.203500 -1.299705 39 1 0 -2.689905 0.035177 -2.525501 40 1 0 -5.988762 -1.212154 0.953041 41 1 0 -5.102138 -0.241704 -3.142298 42 1 0 -3.647392 2.040618 2.217581 43 1 0 3.080206 -1.234617 3.243027 44 1 0 -2.879168 4.322349 -1.179246 45 1 0 5.130912 -1.048286 2.236154 46 1 0 3.033773 -0.031140 -1.373160 47 1 0 7.253789 -0.322512 1.220409 48 1 0 5.177852 0.690710 -2.410817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442745 0.000000 3 F 8.752930 4.686091 0.000000 4 O 4.559726 4.266599 6.299651 0.000000 5 N 4.998838 3.441242 6.054888 2.947509 0.000000 6 N 2.562493 5.323676 8.682360 3.059181 4.795186 7 N 5.880307 4.572855 6.349321 2.794067 1.350446 8 N 7.090435 4.600802 5.845508 4.737624 2.188837 9 N 9.348668 12.786521 15.666474 9.401972 11.023885 10 C 3.819925 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121699 6.367329 2.394272 3.813457 12 C 3.595677 2.907153 6.364131 2.406750 1.443829 13 C 4.992143 2.373025 4.137077 2.422745 2.827264 14 C 3.952118 4.149417 6.400375 2.815652 4.995524 15 C 1.750865 4.153209 7.826035 2.989778 4.284999 16 C 5.223334 1.355221 3.593833 3.736430 3.318723 17 C 6.226166 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238432 9.935471 4.302289 5.609702 19 C 6.538953 2.339440 2.347034 4.867559 4.347736 20 C 7.382442 4.115813 2.357923 4.138550 4.572966 21 C 5.876655 3.473828 5.731805 4.168588 1.341998 22 C 1.713969 5.994541 10.128738 5.049551 5.792126 23 C 7.491778 3.597001 1.341043 4.996301 4.861072 24 C 3.977937 7.602613 11.069882 5.075484 6.561559 25 C 7.021434 5.090715 6.192246 3.991885 2.086369 26 C 4.708572 8.707190 12.385311 6.452538 7.717416 27 C 4.964612 7.998728 10.972965 4.763796 6.602219 28 C 6.082431 9.971744 13.471552 7.362463 8.728330 29 C 6.284090 9.357182 12.179873 5.931397 7.756046 30 C 6.762604 10.267201 13.381584 7.142122 8.748548 31 C 8.187970 11.652170 14.628422 8.364022 9.983875 32 H 2.799620 2.381620 6.073992 3.308868 4.055260 33 H 3.260616 3.879935 7.413525 2.557239 2.075300 34 H 3.274428 2.286754 6.393144 3.354398 2.058640 35 H 4.394219 4.989215 6.953546 2.516414 5.171827 36 H 4.824106 3.972151 5.470351 3.102519 5.121578 37 H 3.893237 4.674583 7.092402 3.844131 5.910812 38 H 5.154311 4.562743 6.351215 0.976446 2.469630 39 H 6.420037 4.494167 4.502894 2.327445 3.853969 40 H 6.955483 2.578363 2.609984 5.840426 5.031969 41 H 8.335925 5.200134 2.599297 4.761566 5.390487 42 H 5.764225 3.041650 5.746401 4.830850 2.129372 43 H 2.451572 6.802571 11.089160 6.083448 6.594757 44 H 7.967133 6.092795 6.628312 4.585795 3.127420 45 H 4.443003 8.699226 12.642755 6.964568 7.987335 46 H 4.885015 7.359814 10.033401 3.818053 5.915215 47 H 6.789381 10.842245 14.475485 8.408968 9.652488 48 H 7.107218 9.822879 12.280798 6.081745 8.045130 6 7 8 9 10 6 N 0.000000 7 N 5.102224 0.000000 8 N 6.962385 2.256502 0.000000 9 N 7.600457 10.645691 12.752763 0.000000 10 C 3.180950 2.946544 4.380328 10.280590 0.000000 11 C 2.481331 4.441188 5.821673 10.017984 1.556831 12 C 3.540571 2.417661 3.596302 10.323259 1.549594 13 C 4.625186 3.312602 4.120126 11.713258 1.531712 14 C 3.005902 5.362753 6.863178 10.067511 2.545410 15 C 1.296058 4.891705 6.454520 8.858748 2.527378 16 C 5.493757 4.140322 4.272341 12.835247 2.571047 17 C 5.436958 3.610974 4.434605 12.073203 2.543502 18 C 1.375158 5.966413 7.766606 6.859906 4.372916 19 C 6.825795 5.033748 4.722787 14.126711 3.861158 20 C 6.779372 4.596364 4.870393 13.425550 3.838605 21 C 6.037722 2.199207 1.322319 12.288463 3.504492 22 C 2.313810 6.415884 7.923604 7.771494 4.749079 23 C 7.357188 5.201344 4.986096 14.372407 4.327629 24 C 2.446966 6.678393 8.638350 5.392422 5.468731 25 C 6.415043 1.323831 1.353053 11.766545 4.038156 26 C 3.732538 7.885291 9.764794 4.832321 6.769535 27 C 2.823289 6.441343 8.571870 4.834791 5.502005 28 C 4.867142 8.735467 10.697419 3.509378 7.859306 29 C 4.207346 7.452553 9.616701 3.511855 6.793300 30 C 5.060503 8.545259 10.632832 2.592412 7.873146 31 C 6.455621 9.673730 11.778221 1.163095 9.187876 32 H 3.327578 4.928613 5.928362 10.927303 2.141985 33 H 2.959951 2.712982 4.211603 9.343063 2.162661 34 H 3.980164 3.297977 3.919007 10.976797 2.202735 35 H 2.758124 5.284294 7.046027 9.258786 2.814124 36 H 4.037991 5.455405 6.747174 11.013836 2.760629 37 H 3.259209 6.373848 7.828242 10.150146 3.496689 38 H 3.739723 1.953634 4.042722 9.569611 1.929141 39 H 5.192916 3.525428 4.780512 11.346987 2.703412 40 H 7.570200 5.852699 5.241093 14.983360 4.725388 41 H 7.517180 5.193811 5.485473 13.818747 4.710446 42 H 6.369763 3.226828 2.152147 12.899165 3.902473 43 H 3.357139 7.250636 8.661681 7.742313 5.762677 44 H 7.132230 2.102471 2.148145 11.956840 4.873165 45 H 4.091638 8.320623 10.051141 5.636785 7.076555 46 H 2.444185 5.663664 7.849895 5.658017 4.701792 47 H 5.835130 9.702535 11.605873 3.487271 8.848378 48 H 4.841710 7.568996 9.784001 3.491765 7.113584 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529638 3.902940 3.069009 0.000000 15 C 1.502228 2.880417 3.850288 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853260 4.481999 17 C 3.549969 3.642854 1.395766 3.601165 4.884313 18 C 3.663612 4.371754 5.852716 4.278178 2.216730 19 C 4.447465 4.371912 2.449428 4.874848 5.822764 20 C 4.729935 4.799968 2.439699 4.669321 6.144043 21 C 4.799367 2.524884 3.396936 5.990148 5.387959 22 C 3.912726 4.484236 6.145721 4.781230 2.437343 23 C 5.070393 5.069188 2.796047 5.194136 6.515619 24 C 4.920591 5.483921 6.970589 5.317222 3.576232 25 C 5.569165 3.463338 4.003408 6.467173 6.132838 26 C 6.151607 6.644043 8.278193 6.580375 4.721852 27 C 5.190703 5.701159 6.951220 5.363699 4.109377 28 C 7.339798 7.762460 9.368946 7.652186 5.968766 29 C 6.551818 6.969485 8.214745 6.629803 5.495018 30 C 7.515407 7.907663 9.344757 7.677379 6.295498 31 C 8.888670 9.227570 10.637517 8.981045 7.706235 32 H 1.095328 2.815805 2.628402 2.157864 2.114899 33 H 2.845611 1.092650 3.454758 4.176900 2.610195 34 H 2.741753 1.088957 2.866750 4.219558 3.051476 35 H 2.160799 4.173318 3.534683 1.090872 2.732493 36 H 2.169515 4.237374 2.696951 1.093255 3.441234 37 H 2.165815 4.704251 4.013089 1.093147 2.734701 38 H 3.223483 2.413266 2.709764 3.774830 3.728332 39 H 3.727193 3.887348 2.128964 3.585346 4.897904 40 H 5.167373 5.049529 3.426718 5.667206 6.473928 41 H 5.610797 5.714737 3.426387 5.366736 6.999424 42 H 4.960709 2.863730 3.701953 6.235197 5.548596 43 H 4.950110 5.345800 7.143924 5.831269 3.498589 44 H 6.420018 4.446005 4.796295 7.181277 6.979338 45 H 6.339348 6.843854 8.563862 6.879258 4.850111 46 H 4.531395 5.076839 6.085993 4.612362 3.697323 47 H 8.283451 8.680496 10.363689 8.624465 6.868950 48 H 7.015907 7.390537 8.451722 6.966289 6.128698 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607987 6.747348 0.000000 19 C 1.385567 2.785570 7.971561 0.000000 20 C 2.760828 1.391666 8.091359 2.427624 0.000000 21 C 3.417142 4.103806 6.807875 4.130209 4.723694 22 C 6.633712 7.237401 1.373183 7.994895 8.514927 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865150 7.703646 1.467805 9.218397 9.079864 25 C 4.582544 4.099700 7.261272 5.181081 4.747030 26 C 9.092593 9.071438 2.508777 10.460321 10.444089 27 C 8.030589 7.448696 2.476563 9.331249 8.825811 28 C 10.275550 10.049375 3.777758 11.633838 11.432989 29 C 9.344924 8.606027 3.756578 10.625774 9.969512 30 C 10.392736 9.845530 4.267537 11.713208 11.222279 31 C 11.731297 11.053828 5.696825 13.035211 12.418189 32 H 2.754042 3.835819 4.316415 3.981572 4.806938 33 H 4.122584 4.470536 3.576198 5.447885 5.721539 34 H 2.914148 4.171971 4.665141 4.198052 5.169108 35 H 4.575893 3.812399 4.067588 5.600041 4.977809 36 H 3.399740 2.967749 5.339088 4.184399 3.826434 37 H 4.577055 4.602298 4.331067 5.543174 5.560892 38 H 3.984043 2.882584 4.847205 5.034267 4.194027 39 H 3.353123 1.084445 6.519983 3.869930 2.151206 40 H 2.154534 3.869318 8.638069 1.083792 3.413615 41 H 3.845287 2.167312 8.855237 3.403045 1.084566 42 H 3.320354 4.597793 7.070771 3.958572 5.097442 43 H 7.550588 8.273176 2.218367 8.902946 9.538857 44 H 5.463955 4.625817 7.983076 5.940675 5.159622 45 H 9.235507 9.481419 2.741142 10.607360 10.829533 46 H 7.247091 6.471938 2.660819 8.502545 7.838285 47 H 11.219601 11.088375 4.657048 12.587194 12.470975 48 H 9.670088 8.673522 4.626602 10.893239 10.000726 21 22 23 24 25 21 C 0.000000 22 C 6.829441 0.000000 23 C 4.713152 8.822864 0.000000 24 C 7.815437 2.537920 9.737218 0.000000 25 C 2.086972 7.640481 5.231011 7.968301 0.000000 26 C 8.917497 3.035364 11.051377 1.402877 9.143439 27 C 7.919635 3.766441 9.657662 1.403077 7.714483 28 C 9.954359 4.416508 12.138664 2.424503 9.966807 29 C 9.068078 4.950287 10.879326 2.424610 8.669203 30 C 10.025619 5.215757 12.064657 2.800012 9.754385 31 C 11.255615 6.621432 13.323846 4.229329 10.833207 32 H 4.794825 4.236003 4.840824 5.688540 5.922406 33 H 3.252653 3.763335 6.105228 4.577644 3.887587 34 H 2.649064 4.456847 5.153437 5.924485 4.131687 35 H 6.297632 4.863576 5.741098 4.854752 6.446500 36 H 5.964914 5.804034 4.338244 6.371790 6.410813 37 H 6.875213 4.702619 5.954688 5.379279 7.495092 38 H 3.676752 5.578013 5.087423 5.513392 3.139375 39 H 4.575431 7.201786 3.376996 7.304225 4.136877 40 H 4.611761 8.511832 2.163332 9.949839 5.906658 41 H 5.541802 9.383771 2.145451 9.744816 5.234351 42 H 1.080808 6.889381 4.799771 8.197936 3.146937 43 H 7.558650 1.081069 9.793961 2.946650 8.433501 44 H 3.131877 8.475302 5.779022 8.553464 1.081059 45 H 9.109896 2.745800 11.316190 2.163446 9.561077 46 H 7.254074 4.022273 8.733382 2.146480 6.938863 47 H 10.842921 5.084526 13.140590 3.409980 10.914648 48 H 9.361501 5.891443 11.013601 3.410166 8.730217 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791125 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812786 6.127523 8.077201 7.505794 8.383892 33 H 5.690271 4.832187 6.773123 6.067599 6.938363 34 H 6.973407 6.357883 8.186542 7.667403 8.495823 35 H 6.174818 4.652529 7.111908 5.832401 6.968717 36 H 7.656786 6.333032 8.709119 7.565818 8.673111 37 H 6.516072 5.584918 7.613725 6.829634 7.754300 38 H 6.856299 5.120980 7.694531 6.191345 7.408889 39 H 8.699060 6.870092 9.567971 7.933644 9.231421 40 H 11.135123 10.169966 12.358002 11.492368 12.525587 41 H 11.131715 9.360062 12.045606 10.422536 11.726643 42 H 9.235020 8.464900 10.354979 9.672249 10.556889 43 H 2.934244 4.309076 4.265954 5.311111 5.296449 44 H 9.730906 8.148907 10.445481 8.983895 10.106299 45 H 1.085615 3.405967 2.134696 3.876593 3.391148 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250108 3.316147 0.000000 34 H 9.856590 2.587003 1.779317 0.000000 35 H 8.208819 3.061826 4.260690 4.715314 0.000000 36 H 9.947953 2.505961 4.735143 4.531410 1.776323 37 H 9.061623 2.488037 4.899691 4.856964 1.774671 38 H 8.570421 4.032744 2.550150 3.470675 3.470065 39 H 10.370783 4.283728 4.506146 4.628507 3.475050 40 H 13.874462 4.519460 6.127198 4.670322 6.485325 41 H 12.857267 5.782253 6.574380 6.174247 5.530620 42 H 11.835391 4.719741 3.649639 2.548352 6.702730 43 H 6.631416 5.175811 4.582230 5.222804 5.926073 44 H 11.089745 6.855888 4.776305 5.183149 7.044044 45 H 4.584500 6.847613 5.920662 7.007322 6.632552 46 H 4.601720 5.549489 4.321306 5.839612 3.811098 47 H 2.670963 8.961084 7.676585 9.037973 8.127326 48 H 2.672964 8.032898 6.545580 8.189646 6.060252 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967121 4.812265 0.000000 39 H 3.088296 4.639657 2.414612 0.000000 40 H 5.007036 6.211947 6.009326 4.953640 0.000000 41 H 4.482193 6.253619 4.750755 2.505188 4.301126 42 H 6.199941 7.012992 4.499760 5.237881 4.202571 43 H 6.851007 5.680468 6.555446 8.257267 9.353647 44 H 7.085195 8.241495 3.659493 4.497562 6.696786 45 H 7.966045 6.713565 7.401164 9.220219 11.194659 46 H 5.503656 4.984899 4.189146 5.838902 9.392132 47 H 9.694899 8.521793 8.734290 10.631878 13.275094 48 H 7.812989 7.251678 6.267115 7.895852 11.816502 41 42 43 44 45 41 H 0.000000 42 H 6.004464 0.000000 43 H 10.426360 7.552434 0.000000 44 H 5.442954 4.163520 9.270949 0.000000 45 H 11.588513 9.305928 2.292141 10.230838 0.000000 46 H 8.328699 7.862796 4.770712 7.345293 4.296478 47 H 13.103765 11.198861 4.726703 11.402188 2.462741 48 H 10.348075 10.056304 6.330320 8.923067 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864511 0.0631490 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4995470433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4451986806 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2286 1765. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3668 241. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000391 -0.000001019 -0.000000437 2 9 0.000000219 -0.000000233 0.000000427 3 9 -0.000000160 0.000000908 0.000000804 4 8 -0.000000168 0.000000405 0.000000220 5 7 0.000000258 -0.000000113 0.000000551 6 7 0.000000283 -0.000000418 -0.000000577 7 7 0.000000232 0.000000438 0.000001300 8 7 0.000000532 0.000000433 0.000001683 9 7 -0.000000122 -0.000000204 -0.000000989 10 6 -0.000000023 0.000000278 0.000000102 11 6 -0.000000134 -0.000000048 -0.000000360 12 6 0.000000212 -0.000000105 0.000000451 13 6 0.000000035 0.000000332 0.000000373 14 6 -0.000000318 0.000000331 -0.000000521 15 6 -0.000000012 -0.000000182 -0.000000387 16 6 -0.000000053 0.000000164 0.000000284 17 6 -0.000000337 0.000000719 0.000000334 18 6 0.000000107 -0.000000671 -0.000000524 19 6 -0.000000105 0.000000338 0.000000454 20 6 -0.000000293 0.000000904 0.000000622 21 6 0.000000326 -0.000000169 0.000001101 22 6 0.000000152 -0.000000428 -0.000000747 23 6 -0.000000267 0.000000697 0.000000663 24 6 0.000000027 -0.000000448 -0.000000673 25 6 0.000000085 -0.000000112 0.000001041 26 6 0.000000082 -0.000000836 -0.000000971 27 6 -0.000000118 0.000000012 -0.000000445 28 6 0.000000087 -0.000000678 -0.000000951 29 6 -0.000000231 -0.000000017 -0.000000682 30 6 -0.000000114 -0.000000350 -0.000000805 31 6 -0.000000117 -0.000000242 -0.000000894 32 1 0.000000000 -0.000000210 -0.000000257 33 1 0.000000246 -0.000000307 0.000000336 34 1 0.000000322 -0.000000428 0.000000409 35 1 -0.000000379 0.000000454 -0.000000540 36 1 -0.000000406 0.000000477 -0.000000425 37 1 -0.000000326 0.000000150 -0.000000843 38 1 -0.000000115 0.000000364 0.000000459 39 1 -0.000000344 0.000000871 0.000000407 40 1 0.000000068 0.000000192 0.000000562 41 1 -0.000000445 0.000001197 0.000000707 42 1 0.000000449 -0.000000382 0.000001122 43 1 0.000000306 -0.000001044 -0.000000817 44 1 0.000000159 0.000000532 0.000001587 45 1 0.000000275 -0.000001006 -0.000001042 46 1 -0.000000173 0.000000106 -0.000000444 47 1 0.000000174 -0.000000883 -0.000001118 48 1 -0.000000266 0.000000232 -0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001683 RMS 0.000000550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000056 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -1.55D-11 DEPred=-9.66D-12 R= 1.60D+00 Trust test= 1.60D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-7.78840790D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960877D-03 Quartic linear search produced a step of -0.30638. Iteration 1 RMS(Cart)= 0.00002092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 -0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 -0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94198 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 -0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 -0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 -0.00000 0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 -0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 -0.00000 0.00000 2.04930 R32 2.59494 -0.00000 -0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 -0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 -0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 -0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 -0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 -0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 -0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 -0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 -0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 -0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 -0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 -0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 -0.00000 0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 -0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 -0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 -0.00000 -0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 -0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 0.00000 -0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 -0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 -0.00000 0.00000 0.00000 1.93694 A12 1.92265 0.00000 0.00000 -0.00000 0.00000 1.92265 A13 1.90713 -0.00000 -0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 0.00000 1.91769 A15 1.93929 -0.00000 -0.00000 0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 -0.00000 -0.00000 0.00000 0.00000 1.92500 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 -0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 -0.00000 0.00000 0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 -0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 -0.00000 0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 -0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 -0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 -0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 -0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17762 0.00000 -0.00000 -0.00000 -0.00000 2.17762 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 -0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 -0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 0.00000 -0.00000 0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07269 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 -0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 -0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 -0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 -0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 -0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 -0.00000 0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 -0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 -0.00000 0.00000 -0.00000 1.92203 A58 2.11032 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 -0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 -0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 -0.00000 0.00000 0.00000 2.12766 A63 2.12618 0.00000 -0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 -0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 -0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 -0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 -0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 -0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07660 A72 2.10711 0.00000 -0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 -0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 -0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 -0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 -0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 -0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00001 -0.00001 -0.00000 0.00526 D2 -3.12072 0.00000 0.00000 -0.00000 0.00000 -3.12072 D3 -0.00480 -0.00000 -0.00001 0.00000 -0.00000 -0.00480 D4 3.12488 -0.00000 -0.00000 -0.00000 -0.00000 3.12487 D5 -2.84284 -0.00000 -0.00000 0.00000 -0.00000 -2.84284 D6 -0.75877 -0.00000 -0.00000 0.00000 -0.00000 -0.75877 D7 1.35410 0.00000 -0.00000 0.00000 -0.00000 1.35410 D8 3.00361 -0.00000 0.00000 0.00000 0.00000 3.00361 D9 0.01504 -0.00000 -0.00000 0.00000 -0.00000 0.01504 D10 -1.01687 0.00000 0.00000 -0.00000 0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 0.00000 3.12965 D13 1.93616 0.00000 0.00000 -0.00000 0.00000 1.93617 D14 -2.27058 0.00000 0.00000 -0.00000 0.00000 -2.27057 D15 -0.20051 0.00000 0.00000 -0.00000 0.00000 -0.20051 D16 -0.02250 -0.00000 -0.00000 0.00000 0.00000 -0.02250 D17 3.12512 0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99059 -0.00000 -0.00000 0.00000 -0.00000 -2.99059 D19 0.15702 -0.00000 -0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 -0.00000 0.00001 0.00000 -0.00411 D21 3.12129 -0.00000 -0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 0.00000 0.00000 -0.00000 0.00000 -3.12615 D24 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00322 D25 3.13082 -0.00000 -0.00000 0.00000 0.00000 3.13082 D26 0.01894 0.00000 0.00000 -0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 -0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 -0.00000 0.00000 3.13964 D30 -0.91611 0.00000 -0.00000 0.00000 -0.00000 -0.91611 D31 1.23793 -0.00000 -0.00000 0.00000 -0.00000 1.23793 D32 -2.99482 0.00000 -0.00000 0.00000 -0.00000 -2.99482 D33 -2.98586 -0.00000 -0.00000 0.00000 -0.00000 -2.98586 D34 -0.83182 -0.00000 -0.00000 0.00000 -0.00000 -0.83182 D35 1.21862 -0.00000 -0.00000 0.00000 -0.00000 1.21862 D36 1.18900 -0.00000 -0.00000 0.00000 -0.00000 1.18900 D37 -2.94014 -0.00000 -0.00000 0.00000 -0.00000 -2.94014 D38 -0.88970 -0.00000 -0.00000 0.00000 -0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83689 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21288 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 -0.00000 0.00000 -0.00000 0.00000 -3.04498 D49 0.08918 0.00000 0.00000 -0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 -0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 0.00000 2.19176 D54 1.11657 0.00000 -0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 -0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 -0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 -0.00000 -0.00000 -0.00000 -1.04854 D58 3.13723 -0.00000 -0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 -0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 -0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 -0.00000 -0.00000 -0.00000 1.06579 D62 -1.02878 0.00000 -0.00000 -0.00000 -0.00000 -1.02879 D63 1.88660 0.00000 -0.00000 -0.00000 -0.00001 1.88659 D64 -1.23759 -0.00000 -0.00001 0.00000 -0.00000 -1.23759 D65 -2.23444 -0.00000 -0.00000 -0.00000 -0.00001 -2.23444 D66 0.92456 -0.00000 -0.00001 0.00000 -0.00000 0.92456 D67 -0.14730 -0.00000 -0.00000 -0.00000 -0.00001 -0.14730 D68 3.01170 -0.00000 -0.00001 0.00000 -0.00000 3.01170 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12959 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 -0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 -0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 -0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 -0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00257 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 0.00000 -0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 -0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 -0.00000 0.00000 0.00368 D86 -3.12477 0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 0.00000 0.00000 -0.00000 -0.00000 3.12872 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95829 0.00000 0.00002 0.00002 0.00004 -2.95825 D90 0.18616 0.00000 0.00002 0.00002 0.00004 0.18620 D91 0.20046 0.00000 0.00002 0.00002 0.00004 0.20050 D92 -2.93828 0.00000 0.00002 0.00002 0.00004 -2.93823 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 -0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 -0.00000 0.00000 0.00000 3.13946 D101 -3.12973 0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00000 0.00000 0.02615 D103 0.00902 0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00000 0.00000 -3.11829 D105 3.13129 -0.00000 -0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 -0.00000 -0.00000 -0.00000 -0.00000 -0.00706 D107 -0.00753 -0.00000 -0.00000 -0.00000 -0.00000 -0.00753 D108 3.13731 -0.00000 -0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 -0.00000 -0.00000 -0.00000 3.12315 D112 -0.01171 -0.00000 -0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 -0.00000 -0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 -0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.633528D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666375 2.622475 2 9 0 -3.555392 -0.966405 1.769299 3 9 0 -6.962344 -0.892095 -1.447315 4 8 0 -0.771060 0.250097 -1.225945 5 7 0 -2.107274 1.983594 0.748220 6 7 0 1.548472 -1.080826 0.259655 7 7 0 -1.831386 2.689219 -0.369672 8 7 0 -3.692620 3.487777 0.625272 9 7 0 8.589009 0.983252 -1.724624 10 6 0 -1.492578 -0.226758 -0.115888 11 6 0 -0.878228 -1.597563 0.293006 12 6 0 -1.353523 0.788748 1.046287 13 6 0 -2.971505 -0.419543 -0.464816 14 6 0 -0.803511 -2.546908 -0.904053 15 6 0 0.481438 -1.427280 0.908634 16 6 0 -3.932297 -0.775417 0.481630 17 6 0 -3.422683 -0.232977 -1.772407 18 6 0 2.645156 -0.978019 1.082926 19 6 0 -5.275447 -0.939923 0.183837 20 6 0 -4.760328 -0.388424 -2.123513 21 6 0 -3.225093 2.461881 1.316272 22 6 0 2.398283 -1.257614 2.404482 23 6 0 -5.667550 -0.739271 -1.133393 24 6 0 3.930250 -0.573914 0.500101 25 6 0 -2.810297 3.580032 -0.396368 26 6 0 5.129158 -0.655832 1.223961 27 6 0 3.962948 -0.088753 -0.816020 28 6 0 6.328580 -0.255190 0.657068 29 6 0 5.157633 0.313114 -1.393426 30 6 0 6.348400 0.233672 -0.657665 31 6 0 7.583527 0.646753 -1.246540 32 1 0 -1.543341 -2.020642 1.053515 33 1 0 -0.298593 1.051313 1.156133 34 1 0 -1.723727 0.385128 1.987492 35 1 0 -0.125570 -2.143529 -1.657501 36 1 0 -1.792206 -2.676842 -1.352168 37 1 0 -0.433352 -3.525597 -0.587633 38 1 0 -0.968629 1.203497 -1.299709 39 1 0 -2.689904 0.035169 -2.525502 40 1 0 -5.988762 -1.212155 0.953042 41 1 0 -5.102135 -0.241717 -3.142300 42 1 0 -3.647393 2.040623 2.217577 43 1 0 3.080205 -1.234589 3.243031 44 1 0 -2.879174 4.322344 -1.179258 45 1 0 5.130922 -1.048358 2.236128 46 1 0 3.033764 -0.031074 -1.373136 47 1 0 7.253801 -0.322583 1.220384 48 1 0 5.177844 0.690776 -2.410792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442744 0.000000 3 F 8.752929 4.686091 0.000000 4 O 4.559723 4.266599 6.299651 0.000000 5 N 4.998831 3.441241 6.054888 2.947509 0.000000 6 N 2.562493 5.323678 8.682360 3.059182 4.795191 7 N 5.880301 4.572853 6.349320 2.794068 1.350446 8 N 7.090428 4.600801 5.845510 4.737625 2.188837 9 N 9.348666 12.786522 15.666475 9.401973 11.023889 10 C 3.819921 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121699 6.367328 2.394273 3.813457 12 C 3.595671 2.907153 6.364131 2.406750 1.443829 13 C 4.992141 2.373026 4.137077 2.422745 2.827263 14 C 3.952121 4.149416 6.400373 2.815653 4.995524 15 C 1.750865 4.153210 7.826035 2.989778 4.285000 16 C 5.223333 1.355221 3.593833 3.736430 3.318722 17 C 6.226164 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238433 9.935471 4.302289 5.609704 19 C 6.538952 2.339440 2.347033 4.867559 4.347735 20 C 7.382440 4.115813 2.357923 4.138550 4.572966 21 C 5.876647 3.473827 5.731808 4.168589 1.341998 22 C 1.713969 5.994540 10.128737 5.049548 5.792123 23 C 7.491776 3.597001 1.341043 4.996301 4.861072 24 C 3.977937 7.602615 11.069882 5.075485 6.561563 25 C 7.021427 5.090713 6.192245 3.991886 2.086369 26 C 4.708572 8.707196 12.385313 6.452544 7.717438 27 C 4.964610 7.998724 10.972963 4.763790 6.602202 28 C 6.082430 9.971750 13.471554 7.362469 8.728351 29 C 6.284088 9.357179 12.179872 5.931393 7.756032 30 C 6.762602 10.267202 13.381585 7.142123 8.748552 31 C 8.187968 11.652171 14.628423 8.364024 9.983879 32 H 2.799620 2.381620 6.073991 3.308868 4.055260 33 H 3.260609 3.879935 7.413525 2.557238 2.075300 34 H 3.274421 2.286754 6.393146 3.354398 2.058640 35 H 4.394222 4.989214 6.953542 2.516415 5.171827 36 H 4.824108 3.972150 5.470348 3.102521 5.121578 37 H 3.893243 4.674583 7.092400 3.844132 5.910812 38 H 5.154307 4.562743 6.351214 0.976446 2.469631 39 H 6.420034 4.494167 4.502894 2.327445 3.853969 40 H 6.955482 2.578363 2.609984 5.840426 5.031969 41 H 8.335923 5.200134 2.599296 4.761566 5.390487 42 H 5.764217 3.041650 5.746405 4.830851 2.129372 43 H 2.451573 6.802570 11.089159 6.083443 6.594749 44 H 7.967126 6.092793 6.628311 4.585796 3.127420 45 H 4.443004 8.699236 12.642756 6.964577 7.987371 46 H 4.885013 7.359804 10.033396 3.818037 5.915177 47 H 6.789381 10.842254 14.475488 8.408976 9.652519 48 H 7.107216 9.822872 12.280796 6.081737 8.045103 6 7 8 9 10 6 N 0.000000 7 N 5.102229 0.000000 8 N 6.962390 2.256502 0.000000 9 N 7.600457 10.645697 12.752768 0.000000 10 C 3.180951 2.946544 4.380329 10.280591 0.000000 11 C 2.481331 4.441188 5.821674 10.017985 1.556832 12 C 3.540575 2.417661 3.596302 10.323261 1.549594 13 C 4.625186 3.312601 4.120127 11.713259 1.531712 14 C 3.005901 5.362753 6.863179 10.067512 2.545411 15 C 1.296058 4.891706 6.454521 8.858748 2.527378 16 C 5.493758 4.140320 4.272341 12.835248 2.571047 17 C 5.436958 3.610973 4.434608 12.073204 2.543502 18 C 1.375158 5.966415 7.766608 6.859906 4.372916 19 C 6.825795 5.033747 4.722789 14.126712 3.861158 20 C 6.779372 4.596363 4.870396 13.425551 3.838605 21 C 6.037726 2.199207 1.322319 12.288466 3.504493 22 C 2.313810 6.415881 7.923600 7.771492 4.749077 23 C 7.357188 5.201343 4.986099 14.372408 4.327629 24 C 2.446966 6.678397 8.638354 5.392421 5.468731 25 C 6.415048 1.323830 1.353053 11.766551 4.038156 26 C 3.732535 7.885316 9.764820 4.832321 6.769541 27 C 2.823292 6.441324 8.571850 4.834790 5.501999 28 C 4.867139 8.735490 10.697443 3.509378 7.859312 29 C 4.207349 7.452538 9.616684 3.511855 6.793296 30 C 5.060503 8.545264 10.632836 2.592413 7.873147 31 C 6.455621 9.673735 11.778226 1.163095 9.187877 32 H 3.327578 4.928613 5.928362 10.927303 2.141985 33 H 2.959956 2.712982 4.211602 9.343065 2.162661 34 H 3.980167 3.297977 3.919008 10.976798 2.202735 35 H 2.758123 5.284294 7.046028 9.258788 2.814124 36 H 4.037991 5.455405 6.747175 11.013838 2.760629 37 H 3.259206 6.373849 7.828243 10.150146 3.496690 38 H 3.739726 1.953634 4.042723 9.569614 1.929141 39 H 5.192916 3.525427 4.780515 11.346988 2.703412 40 H 7.570200 5.852698 5.241093 14.983362 4.725388 41 H 7.517179 5.193810 5.485477 13.818748 4.710446 42 H 6.369766 3.226828 2.152147 12.899168 3.902474 43 H 3.357138 7.250628 8.661672 7.742308 5.762673 44 H 7.132235 2.102471 2.148144 11.956847 4.873165 45 H 4.091631 8.320661 10.051183 5.636786 7.076564 46 H 2.444193 5.663622 7.849853 5.658017 4.701780 47 H 5.835127 9.702569 11.605910 3.487271 8.848387 48 H 4.841715 7.568966 9.783969 3.491764 7.113577 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529638 3.902940 3.069009 0.000000 15 C 1.502228 2.880418 3.850288 2.488071 0.000000 16 C 3.168412 3.068473 1.394822 3.853259 4.481999 17 C 3.549968 3.642854 1.395767 3.601164 4.884313 18 C 3.663611 4.371755 5.852716 4.278178 2.216729 19 C 4.447465 4.371912 2.449428 4.874846 5.822764 20 C 4.729934 4.799968 2.439699 4.669319 6.144042 21 C 4.799368 2.524884 3.396938 5.990148 5.387960 22 C 3.912726 4.484233 6.145719 4.781231 2.437343 23 C 5.070392 5.069189 2.796047 5.194134 6.515618 24 C 4.920591 5.483924 6.970590 5.317222 3.576232 25 C 5.569166 3.463338 4.003407 6.467173 6.132840 26 C 6.151603 6.644060 8.278197 6.580363 4.721849 27 C 5.190707 5.701145 6.951216 5.363712 4.109379 28 C 7.339796 7.762474 9.368950 7.652176 5.968765 29 C 6.551821 6.969474 8.214742 6.629815 5.495020 30 C 7.515408 7.907665 9.344758 7.677380 6.295498 31 C 8.888671 9.227572 10.637518 8.981046 7.706235 32 H 1.095328 2.815805 2.628403 2.157864 2.114899 33 H 2.845612 1.092650 3.454757 4.176901 2.610197 34 H 2.741753 1.088957 2.866750 4.219558 3.051476 35 H 2.160799 4.173318 3.534682 1.090872 2.732494 36 H 2.169515 4.237374 2.696950 1.093255 3.441234 37 H 2.165815 4.704251 4.013088 1.093147 2.734701 38 H 3.223484 2.413266 2.709763 3.774831 3.728332 39 H 3.727193 3.887348 2.128965 3.585345 4.897904 40 H 5.167373 5.049530 3.426718 5.667204 6.473928 41 H 5.610796 5.714737 3.426387 5.366733 6.999423 42 H 4.960710 2.863730 3.701955 6.235197 5.548597 43 H 4.950110 5.345794 7.143922 5.831272 3.498589 44 H 6.420019 4.446005 4.796295 7.181277 6.979340 45 H 6.339341 6.843881 8.563868 6.879236 4.850105 46 H 4.531402 5.076810 6.085985 4.612390 3.697328 47 H 8.283448 8.680518 10.363695 8.624449 6.868947 48 H 7.015913 7.390517 8.451717 6.966309 6.128701 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607987 6.747347 0.000000 19 C 1.385567 2.785570 7.971561 0.000000 20 C 2.760828 1.391666 8.091358 2.427624 0.000000 21 C 3.417143 4.103809 6.807877 4.130210 4.723697 22 C 6.633711 7.237399 1.373183 7.994895 8.514925 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865150 7.703646 1.467805 9.218397 9.079863 25 C 4.582543 4.099700 7.261275 5.181080 4.747030 26 C 9.092597 9.071440 2.508776 10.460324 10.444091 27 C 8.030585 7.448693 2.476563 9.331246 8.825808 28 C 10.275554 10.049377 3.777757 11.633841 11.432991 29 C 9.344921 8.606025 3.756578 10.625771 9.969510 30 C 10.392737 9.845531 4.267536 11.713209 11.222279 31 C 11.731298 11.053829 5.696824 13.035212 12.418190 32 H 2.754042 3.835819 4.316415 3.981572 4.806938 33 H 4.122584 4.470536 3.576200 5.447886 5.721538 34 H 2.914149 4.171972 4.665142 4.198053 5.169109 35 H 4.575892 3.812397 4.067589 5.600038 4.977805 36 H 3.399739 2.967748 5.339088 4.184396 3.826432 37 H 4.577055 4.602297 4.331066 5.543173 5.560891 38 H 3.984043 2.882583 4.847206 5.034266 4.194026 39 H 3.353123 1.084445 6.519982 3.869930 2.151206 40 H 2.154534 3.869318 8.638069 1.083792 3.413615 41 H 3.845286 2.167312 8.855236 3.403045 1.084565 42 H 3.320356 4.597796 7.070772 3.958574 5.097446 43 H 7.550586 8.273173 2.218366 8.902944 9.538855 44 H 5.463953 4.625817 7.983079 5.940674 5.159622 45 H 9.235513 9.481422 2.741141 10.607365 10.829534 46 H 7.247083 6.471931 2.660819 8.502539 7.838281 47 H 11.219608 11.088379 4.657048 12.587200 12.470978 48 H 9.670083 8.673518 4.626602 10.893235 10.000724 21 22 23 24 25 21 C 0.000000 22 C 6.829437 0.000000 23 C 4.713155 8.822862 0.000000 24 C 7.815441 2.537919 9.737217 0.000000 25 C 2.086972 7.640477 5.231010 7.968306 0.000000 26 C 8.917520 3.035366 11.051379 1.402877 9.143465 27 C 7.919617 3.766437 9.657659 1.403077 7.714463 28 C 9.954381 4.416508 12.138666 2.424502 9.966832 29 C 9.068062 4.950283 10.879325 2.424609 8.669186 30 C 10.025622 5.215755 12.064658 2.800012 9.754390 31 C 11.255619 6.621430 13.323847 4.229328 10.833213 32 H 4.794825 4.236004 4.840824 5.688540 5.922405 33 H 3.252652 3.763331 6.105228 4.577647 3.887587 34 H 2.649064 4.456843 5.153438 5.924487 4.131687 35 H 6.297632 4.863578 5.741095 4.854752 6.446500 36 H 5.964915 5.804036 4.338241 6.371790 6.410813 37 H 6.875214 4.702622 5.954687 5.379277 7.495092 38 H 3.676753 5.578010 5.087422 5.513395 3.139376 39 H 4.575433 7.201783 3.376996 7.304224 4.136878 40 H 4.611761 8.511832 2.163332 9.949840 5.906657 41 H 5.541805 9.383769 2.145451 9.744815 5.234351 42 H 1.080808 6.889376 4.799775 8.197939 3.146937 43 H 7.558642 1.081069 9.793959 2.946648 8.433493 44 H 3.131877 8.475298 5.779022 8.553469 1.081059 45 H 9.109934 2.745805 11.316192 2.163446 9.561118 46 H 7.254035 4.022267 8.733377 2.146481 6.938820 47 H 10.842954 5.084528 13.140593 3.409980 10.914686 48 H 9.361472 5.891438 11.013598 3.410166 8.730184 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812782 6.127526 8.077198 7.505796 8.383891 33 H 5.690292 4.832170 6.773141 6.067585 6.938365 34 H 6.973422 6.357870 8.186555 7.667392 8.495824 35 H 6.174806 4.652545 7.111899 5.832415 6.968719 36 H 7.656774 6.333045 8.709110 7.565830 8.673113 37 H 6.516052 5.584936 7.613709 6.829649 7.754299 38 H 6.856313 5.120969 7.694544 6.191337 7.408893 39 H 8.699062 6.870089 9.567973 7.933642 9.231422 40 H 11.135126 10.169963 12.358006 11.492366 12.525588 41 H 11.131716 9.360060 12.045607 10.422535 11.726643 42 H 9.235042 8.464883 10.354998 9.672234 10.556892 43 H 2.934248 4.309068 4.265955 5.311104 5.296444 44 H 9.730934 8.148886 10.445508 8.983878 10.106305 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250111 3.316148 0.000000 34 H 9.856591 2.587002 1.779317 0.000000 35 H 8.208821 3.061826 4.260691 4.715314 0.000000 36 H 9.947955 2.505961 4.735144 4.531410 1.776323 37 H 9.061623 2.488037 4.899692 4.856964 1.774671 38 H 8.570424 4.032744 2.550150 3.470675 3.470065 39 H 10.370784 4.283728 4.506146 4.628508 3.475048 40 H 13.874464 4.519460 6.127198 4.670323 6.485323 41 H 12.857267 5.782253 6.574380 6.174248 5.530617 42 H 11.835394 4.719741 3.649638 2.548352 6.702730 43 H 6.631411 5.175812 4.582223 5.222798 5.926076 44 H 11.089752 6.855888 4.776305 5.183149 7.044045 45 H 4.584501 6.847605 5.920696 7.007347 6.632530 46 H 4.601720 5.549496 4.321269 5.839586 3.811131 47 H 2.670963 8.961080 7.676612 9.037993 8.127311 48 H 2.672964 8.032903 6.545556 8.189628 6.060275 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967122 4.812266 0.000000 39 H 3.088297 4.639657 2.414611 0.000000 40 H 5.007034 6.211946 6.009325 4.953640 0.000000 41 H 4.482191 6.253617 4.750754 2.505188 4.301126 42 H 6.199941 7.012993 4.499761 5.237884 4.202573 43 H 6.851009 5.680474 6.555440 8.257264 9.353647 44 H 7.085196 8.241495 3.659494 4.497563 6.696784 45 H 7.966023 6.713530 7.401183 9.220220 11.194665 46 H 5.503681 4.984937 4.189118 5.838896 9.392126 47 H 9.694885 8.521768 8.734309 10.631882 13.275100 48 H 7.813010 7.251705 6.267098 7.895849 11.816497 41 42 43 44 45 41 H 0.000000 42 H 6.004468 0.000000 43 H 10.426358 7.552426 0.000000 44 H 5.442954 4.163520 9.270940 0.000000 45 H 11.588512 9.305964 2.292156 10.230881 0.000000 46 H 8.328696 7.862761 4.770702 7.345249 4.296478 47 H 13.103767 11.198891 4.726707 11.402228 2.462742 48 H 10.348073 10.056276 6.330311 8.923032 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864513 0.0631489 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4996374464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4452890602 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3292. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2984 209. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3292. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2523 2059. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000331 -0.000001098 -0.000000595 2 9 0.000000169 -0.000000198 0.000000191 3 9 -0.000000288 0.000000892 0.000000777 4 8 -0.000000118 0.000000382 0.000000220 5 7 0.000000162 -0.000000100 0.000000802 6 7 -0.000000056 -0.000000524 -0.000000518 7 7 0.000000328 0.000000381 0.000001082 8 7 0.000000551 0.000000233 0.000001624 9 7 -0.000000157 -0.000000197 -0.000000959 10 6 -0.000000031 0.000000100 0.000000176 11 6 -0.000000095 -0.000000012 -0.000000237 12 6 0.000000235 -0.000000175 0.000000445 13 6 -0.000000114 0.000000337 0.000000319 14 6 -0.000000292 0.000000308 -0.000000538 15 6 0.000000015 0.000000083 -0.000000438 16 6 0.000000051 0.000000149 0.000000427 17 6 -0.000000229 0.000000696 0.000000490 18 6 0.000000095 -0.000000614 -0.000000721 19 6 0.000000021 0.000000338 0.000000563 20 6 -0.000000323 0.000000908 0.000000584 21 6 0.000000327 -0.000000128 0.000001107 22 6 0.000000205 -0.000000503 -0.000000535 23 6 -0.000000221 0.000000721 0.000000625 24 6 0.000000085 -0.000000447 -0.000000699 25 6 -0.000000011 0.000000106 0.000001192 26 6 0.000000152 -0.000000782 -0.000000917 27 6 -0.000000150 -0.000000033 -0.000000551 28 6 0.000000098 -0.000000630 -0.000000988 29 6 -0.000000109 -0.000000033 -0.000000641 30 6 -0.000000025 -0.000000311 -0.000000848 31 6 -0.000000192 -0.000000297 -0.000000886 32 1 0.000000029 -0.000000195 -0.000000319 33 1 0.000000253 -0.000000284 0.000000347 34 1 0.000000323 -0.000000394 0.000000342 35 1 -0.000000401 0.000000432 -0.000000530 36 1 -0.000000388 0.000000480 -0.000000429 37 1 -0.000000341 0.000000181 -0.000000854 38 1 -0.000000113 0.000000402 0.000000449 39 1 -0.000000350 0.000000857 0.000000404 40 1 0.000000047 0.000000191 0.000000550 41 1 -0.000000466 0.000001203 0.000000681 42 1 0.000000493 -0.000000325 0.000001050 43 1 0.000000389 -0.000001064 -0.000000726 44 1 0.000000187 0.000000509 0.000001578 45 1 0.000000249 -0.000000986 -0.000001004 46 1 -0.000000189 0.000000092 -0.000000431 47 1 0.000000149 -0.000000866 -0.000001121 48 1 -0.000000282 0.000000213 -0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001624 RMS 0.000000545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000038 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= -5.00D-12 DEPred=-2.63D-11 R= 1.90D-01 Trust test= 1.90D-01 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-4.54974427D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17762 -0.00000 0.00000 -0.00000 -0.00000 2.17762 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 -0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00001 0.00001 0.00527 D2 -3.12072 0.00000 0.00000 0.00001 0.00001 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00001 -0.00001 -0.00481 D4 3.12487 -0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84284 -0.00000 0.00000 -0.00001 -0.00001 -2.84285 D6 -0.75877 -0.00000 0.00000 -0.00001 -0.00001 -0.75878 D7 1.35410 -0.00000 0.00000 -0.00001 -0.00001 1.35409 D8 3.00361 -0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00001 0.00001 1.93618 D14 -2.27057 0.00000 0.00000 0.00001 0.00001 -2.27056 D15 -0.20051 0.00000 0.00000 0.00001 0.00001 -0.20050 D16 -0.02250 -0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00001 -0.00001 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00411 -0.00000 0.00000 -0.00001 -0.00001 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12615 0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00322 0.00000 0.00000 0.00001 0.00001 -0.00321 D25 3.13082 -0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00001 -0.00001 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91611 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 -0.00000 0.00000 -0.00000 -0.00000 1.23793 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98586 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 -0.00000 -0.00000 -0.83182 D35 1.21862 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94014 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08919 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04854 D58 3.13723 0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88659 -0.00000 0.00000 -0.00001 -0.00001 1.88658 D64 -1.23759 -0.00000 0.00000 -0.00001 -0.00001 -1.23761 D65 -2.23444 -0.00000 0.00000 -0.00001 -0.00001 -2.23445 D66 0.92456 -0.00000 0.00000 -0.00001 -0.00001 0.92455 D67 -0.14730 -0.00000 0.00000 -0.00001 -0.00001 -0.14731 D68 3.01170 -0.00000 0.00000 -0.00001 -0.00001 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00257 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00001 0.00001 0.00368 D86 -3.12476 0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95825 -0.00000 0.00000 0.00001 0.00001 -2.95824 D90 0.18620 -0.00000 0.00000 0.00001 0.00001 0.18621 D91 0.20050 0.00000 0.00000 0.00001 0.00001 0.20051 D92 -2.93823 0.00000 0.00000 0.00001 0.00001 -2.93822 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00000 0.00000 0.02615 D103 0.00902 0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 -0.00000 0.00000 0.00000 0.00000 -3.11829 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 -0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 0.00000 0.00000 -0.00000 -0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00000 -0.00000 3.12315 D112 -0.01171 0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.092813D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666358 2.622479 2 9 0 -3.555398 -0.966408 1.769294 3 9 0 -6.962338 -0.892106 -1.447332 4 8 0 -0.771059 0.250107 -1.225937 5 7 0 -2.107287 1.983595 0.748228 6 7 0 1.548476 -1.080830 0.259654 7 7 0 -1.831401 2.689222 -0.369664 8 7 0 -3.692632 3.487779 0.625288 9 7 0 8.589017 0.983229 -1.724633 10 6 0 -1.492579 -0.226753 -0.115884 11 6 0 -0.878226 -1.597557 0.293008 12 6 0 -1.353531 0.788751 1.046294 13 6 0 -2.971504 -0.419542 -0.464817 14 6 0 -0.803507 -2.546901 -0.904052 15 6 0 0.481440 -1.427272 0.908636 16 6 0 -3.932299 -0.775420 0.481625 17 6 0 -3.422678 -0.232977 -1.772410 18 6 0 2.645159 -0.978013 1.082925 19 6 0 -5.275447 -0.939930 0.183826 20 6 0 -4.760321 -0.388428 -2.123521 21 6 0 -3.225102 2.461882 1.316285 22 6 0 2.398283 -1.257591 2.404485 23 6 0 -5.667545 -0.739278 -1.133405 24 6 0 3.930254 -0.573915 0.500098 25 6 0 -2.810315 3.580032 -0.396357 26 6 0 5.129162 -0.655837 1.223958 27 6 0 3.962953 -0.088757 -0.816024 28 6 0 6.328586 -0.255200 0.657063 29 6 0 5.157638 0.313103 -1.393432 30 6 0 6.348406 0.233659 -0.657671 31 6 0 7.583534 0.646735 -1.246547 32 1 0 -1.543338 -2.020639 1.053517 33 1 0 -0.298603 1.051320 1.156144 34 1 0 -1.723736 0.385127 1.987497 35 1 0 -0.125568 -2.143519 -1.657500 36 1 0 -1.792202 -2.676836 -1.352166 37 1 0 -0.433345 -3.525588 -0.587633 38 1 0 -0.968635 1.203506 -1.299702 39 1 0 -2.689896 0.035172 -2.525502 40 1 0 -5.988764 -1.212165 0.953028 41 1 0 -5.102125 -0.241722 -3.142310 42 1 0 -3.647399 2.040623 2.217591 43 1 0 3.080203 -1.234554 3.243035 44 1 0 -2.879194 4.322345 -1.179246 45 1 0 5.130925 -1.048361 2.236125 46 1 0 3.033769 -0.031077 -1.373139 47 1 0 7.253806 -0.322595 1.220378 48 1 0 5.177851 0.690763 -2.410799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442749 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559716 4.266599 6.299651 0.000000 5 N 4.998825 3.441238 6.054888 2.947510 0.000000 6 N 2.562493 5.323686 8.682360 3.059185 4.795206 7 N 5.880294 4.572848 6.349314 2.794067 1.350446 8 N 7.090421 4.600801 5.845522 4.737631 2.188836 9 N 9.348665 12.786533 15.666475 9.401978 11.023914 10 C 3.819918 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121701 6.367328 2.394272 3.813458 12 C 3.595665 2.907152 6.364132 2.406750 1.443829 13 C 4.992140 2.373025 4.137077 2.422745 2.827263 14 C 3.952124 4.149415 6.400367 2.815655 4.995524 15 C 1.750865 4.153215 7.826035 2.989775 4.285003 16 C 5.223336 1.355221 3.593833 3.736430 3.318721 17 C 6.226162 3.619283 3.615152 2.750107 3.605144 18 C 2.538276 6.238441 9.935471 4.302286 5.609714 19 C 6.538956 2.339440 2.347034 4.867559 4.347734 20 C 7.382440 4.115813 2.357923 4.138550 4.572967 21 C 5.876641 3.473829 5.731819 4.168594 1.341998 22 C 1.713969 5.994546 10.128737 5.049539 5.792118 23 C 7.491779 3.597001 1.341043 4.996301 4.861072 24 C 3.977937 7.602624 11.069882 5.075485 6.561579 25 C 7.021421 5.090709 6.192242 3.991888 2.086369 26 C 4.708572 8.707206 12.385314 6.452544 7.717455 27 C 4.964610 7.998734 10.972962 4.763793 6.602222 28 C 6.082430 9.971760 13.471555 7.362470 8.728370 29 C 6.284088 9.357189 12.179872 5.931397 7.756055 30 C 6.762602 10.267212 13.381585 7.142126 8.748575 31 C 8.187967 11.652182 14.628423 8.364028 9.983904 32 H 2.799622 2.381623 6.073994 3.308868 4.055259 33 H 3.260600 3.879935 7.413526 2.557238 2.075300 34 H 3.274417 2.286754 6.393147 3.354398 2.058640 35 H 4.394225 4.989212 6.953534 2.516415 5.171827 36 H 4.824111 3.972145 5.470341 3.102525 5.121577 37 H 3.893249 4.674583 7.092395 3.844133 5.910813 38 H 5.154302 4.562741 6.351209 0.976446 2.469632 39 H 6.420030 4.494167 4.502894 2.327446 3.853972 40 H 6.955487 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599297 4.761566 5.390489 42 H 5.764211 3.041656 5.746424 4.830856 2.129372 43 H 2.451573 6.802574 11.089159 6.083432 6.594740 44 H 7.967120 6.092787 6.628306 4.585798 3.127419 45 H 4.443003 8.699245 12.642757 6.964575 7.987384 46 H 4.885013 7.359813 10.033396 3.818042 5.915196 47 H 6.789381 10.842265 14.475489 8.408978 9.652538 48 H 7.107216 9.822883 12.280795 6.081743 8.045128 6 7 8 9 10 6 N 0.000000 7 N 5.102245 0.000000 8 N 6.962405 2.256502 0.000000 9 N 7.600457 10.645726 12.752796 0.000000 10 C 3.180958 2.946543 4.380333 10.280599 0.000000 11 C 2.481331 4.441188 5.821678 10.017986 1.556832 12 C 3.540590 2.417661 3.596303 10.323281 1.549594 13 C 4.625190 3.312597 4.120135 11.713264 1.531712 14 C 3.005895 5.362753 6.863183 10.067506 2.545410 15 C 1.296058 4.891708 6.454525 8.858748 2.527378 16 C 5.493763 4.140314 4.272347 12.835255 2.571047 17 C 5.436958 3.610970 4.434621 12.073204 2.543502 18 C 1.375158 5.966425 7.766616 6.859905 4.372918 19 C 6.825799 5.033741 4.722796 14.126717 3.861158 20 C 6.779371 4.596359 4.870410 13.425550 3.838605 21 C 6.037742 2.199207 1.322319 12.288491 3.504498 22 C 2.313810 6.415876 7.923593 7.771491 4.749073 23 C 7.357189 5.201337 4.986111 14.372410 4.327629 24 C 2.446966 6.678415 8.638369 5.392421 5.468736 25 C 6.415064 1.323830 1.353053 11.766583 4.038156 26 C 3.732534 7.885334 9.764835 4.832320 6.769545 27 C 2.823294 6.441347 8.571871 4.834790 5.502006 28 C 4.867139 8.735512 10.697462 3.509378 7.859317 29 C 4.207350 7.452565 9.616709 3.511855 6.793303 30 C 5.060503 8.545290 10.632860 2.592412 7.873154 31 C 6.455622 9.673763 11.778252 1.163095 9.187884 32 H 3.327577 4.928612 5.928365 10.927303 2.141985 33 H 2.959975 2.712984 4.211600 9.343088 2.162661 34 H 3.980182 3.297977 3.919007 10.976818 2.202735 35 H 2.758118 5.284294 7.046033 9.258783 2.814123 36 H 4.037986 5.455403 6.747181 11.013833 2.760630 37 H 3.259196 6.373848 7.828248 10.150134 3.496690 38 H 3.739736 1.953634 4.042728 9.569630 1.929140 39 H 5.192914 3.525427 4.780529 11.346986 2.703412 40 H 7.570205 5.852691 5.241098 14.983369 4.725388 41 H 7.517177 5.193806 5.485494 13.818744 4.710446 42 H 6.369780 3.226828 2.152147 12.899190 3.902480 43 H 3.357138 7.250618 8.661658 7.742307 5.762667 44 H 7.132250 2.102471 2.148145 11.956882 4.873165 45 H 4.091630 8.320676 10.051195 5.636786 7.076566 46 H 2.444195 5.663644 7.849874 5.658017 4.701787 47 H 5.835127 9.702591 11.605929 3.487270 8.848392 48 H 4.841716 7.568995 9.783996 3.491764 7.113586 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853256 4.482002 17 C 3.549967 3.642855 1.395766 3.601159 4.884311 18 C 3.663611 4.371764 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729933 4.799969 2.439699 4.669313 6.144041 21 C 4.799371 2.524884 3.396946 5.990152 5.387964 22 C 3.912726 4.484229 6.145717 4.781234 2.437343 23 C 5.070392 5.069189 2.796047 5.194128 6.515619 24 C 4.920591 5.483938 6.970592 5.317218 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132842 26 C 6.151603 6.644073 8.278200 6.580358 4.721849 27 C 5.190708 5.701162 6.951220 5.363708 4.109380 28 C 7.339795 7.762490 9.368954 7.652171 5.968764 29 C 6.551822 6.969493 8.214746 6.629809 5.495021 30 C 7.515408 7.907683 9.344762 7.677374 6.295498 31 C 8.888671 9.227591 10.637523 8.981040 7.706235 32 H 1.095328 2.815804 2.628404 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176904 2.610200 34 H 2.741754 1.088957 2.866751 4.219558 3.051481 35 H 2.160799 4.173320 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013086 1.093147 2.734701 38 H 3.223484 2.413268 2.709760 3.774832 3.728333 39 H 3.727191 3.887349 2.128965 3.585340 4.897900 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610795 5.714738 3.426387 5.366727 6.999421 42 H 4.960715 2.863730 3.701967 6.235203 5.548601 43 H 4.950110 5.345786 7.143919 5.831277 3.498589 44 H 6.420019 4.446006 4.796293 7.181278 6.979342 45 H 6.339339 6.843892 8.563870 6.879231 4.850104 46 H 4.531403 5.076827 6.085988 4.612385 3.697329 47 H 8.283447 8.680533 10.363699 8.624444 6.868947 48 H 7.015914 7.390537 8.451722 6.966304 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785569 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417149 4.103820 6.807886 4.130218 4.723710 22 C 6.633713 7.237395 1.373183 7.994897 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387978 24 C 7.865156 7.703645 1.467805 9.218402 9.079861 25 C 4.582539 4.099701 7.261284 5.181076 4.747030 26 C 9.092603 9.071439 2.508776 10.460329 10.444089 27 C 8.030591 7.448692 2.476563 9.331250 8.825807 28 C 10.275561 10.049377 3.777757 11.633847 11.432990 29 C 9.344928 8.606025 3.756578 10.625776 9.969509 30 C 10.392743 9.845530 4.267536 11.713214 11.222278 31 C 11.731305 11.053829 5.696824 13.035217 12.418189 32 H 2.754045 3.835820 4.316415 3.981575 4.806939 33 H 4.122584 4.470536 3.576211 5.447886 5.721539 34 H 2.914150 4.171973 4.665153 4.198054 5.169111 35 H 4.575887 3.812388 4.067587 5.600032 4.977796 36 H 3.399733 2.967744 5.339086 4.184389 3.826426 37 H 4.577053 4.602293 4.331061 5.543170 5.560886 38 H 3.984039 2.882579 4.847210 5.034262 4.194021 39 H 3.353123 1.084445 6.519978 3.869930 2.151205 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084566 42 H 3.320368 4.597811 7.070779 3.958590 5.097464 43 H 7.550587 8.273168 2.218366 8.902946 9.538851 44 H 5.463948 4.625817 7.983088 5.940668 5.159620 45 H 9.235518 9.481420 2.741141 10.607369 10.829533 46 H 7.247088 6.471930 2.660819 8.502542 7.838278 47 H 11.219614 11.088378 4.657048 12.587205 12.470977 48 H 9.670089 8.673519 4.626602 10.893240 10.000722 21 22 23 24 25 21 C 0.000000 22 C 6.829431 0.000000 23 C 4.713166 8.822863 0.000000 24 C 7.815456 2.537919 9.737219 0.000000 25 C 2.086972 7.640472 5.231008 7.968323 0.000000 26 C 8.917535 3.035367 11.051380 1.402877 9.143484 27 C 7.919636 3.766436 9.657660 1.403077 7.714486 28 C 9.954399 4.416508 12.138668 2.424502 9.966855 29 C 9.068085 4.950282 10.879325 2.424609 8.669214 30 C 10.025644 5.215754 12.064659 2.800012 9.754417 31 C 11.255643 6.621429 13.323849 4.229328 10.833243 32 H 4.794828 4.236005 4.840826 5.688540 5.922405 33 H 3.252650 3.763325 6.105229 4.577664 3.887588 34 H 2.649063 4.456843 5.153440 5.924502 4.131686 35 H 6.297636 4.863581 5.741087 4.854748 6.446501 36 H 5.964919 5.804038 4.338234 6.371787 6.410813 37 H 6.875218 4.702628 5.954683 5.379269 7.495093 38 H 3.676757 5.578005 5.087417 5.513404 3.139378 39 H 4.575445 7.201777 3.376996 7.304221 4.136882 40 H 4.611768 8.511836 2.163332 9.949846 5.906651 41 H 5.541819 9.383765 2.145451 9.744812 5.234353 42 H 1.080808 6.889370 4.799793 8.197952 3.146937 43 H 7.558630 1.081069 9.793958 2.946647 8.433482 44 H 3.131877 8.475293 5.779017 8.553487 1.081059 45 H 9.109946 2.745807 11.316193 2.163446 9.561134 46 H 7.254055 4.022266 8.733377 2.146481 6.938842 47 H 10.842972 5.084528 13.140595 3.409980 10.914709 48 H 9.361497 5.891437 11.013599 3.410166 8.730214 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812781 6.127527 8.077198 7.505797 8.383891 33 H 5.690309 4.832191 6.773160 6.067608 6.938387 34 H 6.973437 6.357887 8.186572 7.667411 8.495842 35 H 6.174802 4.652540 7.111895 5.832409 6.968714 36 H 7.656770 6.333041 8.709105 7.565826 8.673108 37 H 6.516043 5.584926 7.613699 6.829638 7.754288 38 H 6.856322 5.120982 7.694555 6.191352 7.408907 39 H 8.699058 6.870086 9.567970 7.933639 9.231419 40 H 11.135133 10.169968 12.358013 11.492372 12.525594 41 H 11.131712 9.360055 12.045603 10.422531 11.726639 42 H 9.235054 8.464900 10.355014 9.672254 10.556911 43 H 2.934249 4.309066 4.265955 5.311102 5.296443 44 H 9.730954 8.148910 10.445533 8.983906 10.106334 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250133 3.316146 0.000000 34 H 9.856611 2.587001 1.779317 0.000000 35 H 8.208816 3.061826 4.260695 4.715315 0.000000 36 H 9.947950 2.505961 4.735146 4.531408 1.776323 37 H 9.061611 2.488038 4.899694 4.856965 1.774671 38 H 8.570439 4.032744 2.550153 3.470677 3.470065 39 H 10.370782 4.283729 4.506147 4.628509 3.475039 40 H 13.874470 4.519463 6.127198 4.670324 6.485317 41 H 12.857263 5.782255 6.574381 6.174250 5.530606 42 H 11.835415 4.719745 3.649634 2.548350 6.702736 43 H 6.631409 5.175814 4.582212 5.222794 5.926080 44 H 11.089785 6.855887 4.776307 5.183149 7.044045 45 H 4.584501 6.847604 5.920709 7.007360 6.632527 46 H 4.601720 5.549497 4.321291 5.839603 3.811126 47 H 2.670963 8.961079 7.676630 9.038009 8.127307 48 H 2.672964 8.032904 6.545580 8.189647 6.060269 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967123 4.812266 0.000000 39 H 3.088294 4.639652 2.414608 0.000000 40 H 5.007027 6.211944 6.009322 4.953640 0.000000 41 H 4.482185 6.253612 4.750749 2.505188 4.301126 42 H 6.199947 7.012998 4.499765 5.237899 4.202587 43 H 6.851013 5.680482 6.555432 8.257256 9.353652 44 H 7.085195 8.241495 3.659495 4.497565 6.696777 45 H 7.966019 6.713521 7.401190 9.220216 11.194671 46 H 5.503678 4.984928 4.189132 5.838893 9.392131 47 H 9.694880 8.521758 8.734319 10.631878 13.275107 48 H 7.813006 7.251694 6.267115 7.895847 11.816503 41 42 43 44 45 41 H 0.000000 42 H 6.004487 0.000000 43 H 10.426352 7.552414 0.000000 44 H 5.442954 4.163520 9.270929 0.000000 45 H 11.588509 9.305974 2.292160 10.230897 0.000000 46 H 8.328691 7.862778 4.770700 7.345271 4.296478 47 H 13.103763 11.198907 4.726708 11.402253 2.462742 48 H 10.348069 10.056299 6.330308 8.923065 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864512 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4990270765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4446787140 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3340 1613. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1531 430. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000014 -0.000000248 -0.000000489 2 9 0.000000182 -0.000000197 0.000000217 3 9 -0.000000383 0.000000890 0.000000758 4 8 -0.000000126 0.000000311 0.000000172 5 7 0.000000117 -0.000000072 0.000001340 6 7 -0.000000443 -0.000000015 -0.000000300 7 7 0.000000130 -0.000000022 0.000000502 8 7 0.000000262 -0.000000454 0.000001281 9 7 -0.000000312 -0.000000263 -0.000000903 10 6 -0.000000102 0.000000015 0.000000246 11 6 0.000000028 -0.000000048 -0.000000187 12 6 0.000000298 -0.000000357 0.000000384 13 6 -0.000000192 0.000000362 0.000000274 14 6 -0.000000341 0.000000305 -0.000000558 15 6 0.000000352 -0.000000663 -0.000000699 16 6 0.000000165 0.000000195 0.000000356 17 6 -0.000000157 0.000000707 0.000000585 18 6 0.000000006 -0.000000306 -0.000000854 19 6 -0.000000047 0.000000332 0.000000579 20 6 -0.000000298 0.000000930 0.000000531 21 6 0.000000427 0.000000149 0.000001071 22 6 0.000000373 -0.000001278 -0.000000540 23 6 -0.000000157 0.000000710 0.000000691 24 6 0.000000101 -0.000000365 -0.000000679 25 6 0.000000331 0.000000879 0.000001773 26 6 0.000000200 -0.000000737 -0.000000879 27 6 -0.000000172 -0.000000073 -0.000000638 28 6 0.000000037 -0.000000699 -0.000000869 29 6 -0.000000227 -0.000000045 -0.000000681 30 6 -0.000000163 -0.000000349 -0.000000793 31 6 0.000000241 -0.000000120 -0.000001064 32 1 0.000000032 -0.000000144 -0.000000323 33 1 0.000000266 -0.000000256 0.000000330 34 1 0.000000340 -0.000000375 0.000000317 35 1 -0.000000412 0.000000404 -0.000000515 36 1 -0.000000354 0.000000465 -0.000000431 37 1 -0.000000344 0.000000193 -0.000000873 38 1 -0.000000061 0.000000455 0.000000481 39 1 -0.000000370 0.000000846 0.000000410 40 1 0.000000052 0.000000189 0.000000567 41 1 -0.000000481 0.000001204 0.000000656 42 1 0.000000554 -0.000000265 0.000000976 43 1 0.000000497 -0.000001145 -0.000000676 44 1 0.000000180 0.000000496 0.000001542 45 1 0.000000245 -0.000001025 -0.000000969 46 1 -0.000000198 0.000000118 -0.000000436 47 1 0.000000199 -0.000000883 -0.000001097 48 1 -0.000000284 0.000000249 -0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001773 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000077 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= 4.55D-12 DEPred=-9.09D-12 R=-5.00D-01 Trust test=-5.00D-01 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.15884160D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960877D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94198 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 -0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 -0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17762 -0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 -0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00002 -0.00002 0.00525 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00481 0.00000 0.00000 0.00001 0.00001 -0.00479 D4 3.12487 0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84285 0.00000 0.00000 0.00001 0.00001 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75877 D7 1.35409 -0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00001 0.00001 0.01504 D10 -1.01686 -0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93618 -0.00000 0.00000 -0.00001 -0.00001 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00001 -0.00001 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00001 -0.00001 -0.20051 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00001 0.00001 -2.99059 D19 0.15702 -0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00001 0.00001 -0.00411 D21 3.12128 0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00001 -0.00001 -0.00322 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00001 -0.00001 0.01893 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00001 0.00001 -0.00967 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 0.00000 0.00000 -0.91611 D31 1.23793 0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99482 -0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 0.00000 0.00000 -2.98586 D34 -0.83182 0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94014 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08919 0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00001 0.00001 -1.23759 D65 -2.23445 -0.00000 0.00000 0.00000 0.00000 -2.23445 D66 0.92455 0.00000 0.00000 0.00001 0.00001 0.92456 D67 -0.14731 -0.00000 0.00000 0.00000 0.00000 -0.14731 D68 3.01169 0.00000 0.00000 0.00001 0.00001 3.01170 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12959 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00001 -0.00001 0.00367 D86 -3.12476 -0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00001 -0.00001 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95824 0.00000 0.00000 0.00001 0.00001 -2.95823 D90 0.18621 0.00000 0.00000 0.00001 0.00001 0.18622 D91 0.20051 0.00000 0.00000 0.00001 0.00001 0.20052 D92 -2.93822 0.00000 0.00000 0.00001 0.00001 -2.93821 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00000 0.00000 -3.11829 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 -0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.831270D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748105 -1.666365 2.622479 2 9 0 -3.555393 -0.966399 1.769300 3 9 0 -6.962345 -0.892085 -1.447314 4 8 0 -0.771058 0.250088 -1.225946 5 7 0 -2.107270 1.983591 0.748216 6 7 0 1.548471 -1.080834 0.259655 7 7 0 -1.831382 2.689214 -0.369678 8 7 0 -3.692615 3.487775 0.625266 9 7 0 8.589005 0.983267 -1.724620 10 6 0 -1.492577 -0.226763 -0.115888 11 6 0 -0.878230 -1.597568 0.293009 12 6 0 -1.353520 0.788745 1.046285 13 6 0 -2.971504 -0.419545 -0.464816 14 6 0 -0.803514 -2.546917 -0.904048 15 6 0 0.481438 -1.427284 0.908636 16 6 0 -3.932297 -0.775413 0.481631 17 6 0 -3.422681 -0.232982 -1.772408 18 6 0 2.645155 -0.978020 1.082925 19 6 0 -5.275448 -0.939915 0.183838 20 6 0 -4.760327 -0.388425 -2.123513 21 6 0 -3.225088 2.461881 1.316268 22 6 0 2.398283 -1.257609 2.404483 23 6 0 -5.667550 -0.739265 -1.133392 24 6 0 3.930248 -0.573914 0.500100 25 6 0 -2.810291 3.580029 -0.396373 26 6 0 5.129159 -0.655850 1.223954 27 6 0 3.962943 -0.088735 -0.816014 28 6 0 6.328580 -0.255203 0.657062 29 6 0 5.157627 0.313135 -1.393419 30 6 0 6.348396 0.233679 -0.657664 31 6 0 7.583523 0.646765 -1.246537 32 1 0 -1.543342 -2.020644 1.053519 33 1 0 -0.298590 1.051309 1.156129 34 1 0 -1.723724 0.385127 1.987491 35 1 0 -0.125574 -2.143540 -1.657497 36 1 0 -1.792209 -2.676851 -1.352161 37 1 0 -0.433355 -3.525604 -0.587626 38 1 0 -0.968626 1.203488 -1.299712 39 1 0 -2.689901 0.035160 -2.525504 40 1 0 -5.988764 -1.212142 0.953044 41 1 0 -5.102134 -0.241720 -3.142301 42 1 0 -3.647388 2.040624 2.217573 43 1 0 3.080204 -1.234577 3.243032 44 1 0 -2.879167 4.322341 -1.179264 45 1 0 5.130925 -1.048392 2.236114 46 1 0 3.033757 -0.031045 -1.373126 47 1 0 7.253803 -0.322608 1.220374 48 1 0 5.177836 0.690812 -2.410780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442742 0.000000 3 F 8.752929 4.686091 0.000000 4 O 4.559717 4.266598 6.299651 0.000000 5 N 4.998821 3.441237 6.054884 2.947510 0.000000 6 N 2.562493 5.323678 8.682359 3.059179 4.795189 7 N 5.880291 4.572849 6.349314 2.794069 1.350446 8 N 7.090417 4.600795 5.845502 4.737626 2.188836 9 N 9.348665 12.786519 15.666472 9.401968 11.023877 10 C 3.819916 2.890710 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367330 2.394272 3.813457 12 C 3.595661 2.907151 6.364130 2.406750 1.443829 13 C 4.992138 2.373025 4.137078 2.422745 2.827262 14 C 3.952124 4.149417 6.400376 2.815654 4.995524 15 C 1.750865 4.153211 7.826036 2.989776 4.284999 16 C 5.223331 1.355221 3.593833 3.736430 3.318719 17 C 6.226161 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238433 9.935470 4.302284 5.609699 19 C 6.538952 2.339440 2.347034 4.867559 4.347731 20 C 7.382438 4.115813 2.357923 4.138550 4.572964 21 C 5.876637 3.473822 5.731803 4.168590 1.341998 22 C 1.713969 5.994540 10.128737 5.049543 5.792116 23 C 7.491776 3.597001 1.341043 4.996301 4.861068 24 C 3.977937 7.602614 11.069880 5.075479 6.561557 25 C 7.021417 5.090709 6.192240 3.991889 2.086369 26 C 4.708572 8.707197 12.385312 6.452541 7.717440 27 C 4.964609 7.998720 10.972959 4.763780 6.602184 28 C 6.082430 9.971750 13.471553 7.362465 8.728349 29 C 6.284087 9.357174 12.179868 5.931384 7.756014 30 C 6.762601 10.267199 13.381582 7.142117 8.748542 31 C 8.187967 11.652168 14.628420 8.364018 9.983868 32 H 2.799621 2.381622 6.073995 3.308868 4.055259 33 H 3.260599 3.879935 7.413524 2.557238 2.075300 34 H 3.274411 2.286753 6.393146 3.354398 2.058640 35 H 4.394225 4.989214 6.953543 2.516414 5.171827 36 H 4.824110 3.972151 5.470352 3.102523 5.121579 37 H 3.893249 4.674586 7.092405 3.844131 5.910812 38 H 5.154300 4.562741 6.351212 0.976446 2.469632 39 H 6.420031 4.494166 4.502894 2.327446 3.853970 40 H 6.955482 2.578363 2.609984 5.840426 5.031963 41 H 8.335922 5.200134 2.599297 4.761566 5.390486 42 H 5.764206 3.041644 5.746400 4.830851 2.129372 43 H 2.451574 6.802570 11.089159 6.083437 6.594741 44 H 7.967117 6.092789 6.628305 4.585799 3.127420 45 H 4.443004 8.699239 12.642755 6.964575 7.987380 46 H 4.885012 7.359798 10.033392 3.818024 5.915151 47 H 6.789381 10.842255 14.475487 8.408974 9.652522 48 H 7.107215 9.822866 12.280791 6.081727 8.045080 6 7 8 9 10 6 N 0.000000 7 N 5.102227 0.000000 8 N 6.962388 2.256502 0.000000 9 N 7.600459 10.645683 12.752753 0.000000 10 C 3.180950 2.946544 4.380328 10.280587 0.000000 11 C 2.481331 4.441188 5.821673 10.017987 1.556831 12 C 3.540573 2.417661 3.596302 10.323252 1.549594 13 C 4.625185 3.312600 4.120125 11.713255 1.531712 14 C 3.005900 5.362754 6.863178 10.067519 2.545410 15 C 1.296057 4.891705 6.454519 8.858749 2.527376 16 C 5.493758 4.140316 4.272336 12.835244 2.571047 17 C 5.436956 3.610972 4.434607 12.073200 2.543502 18 C 1.375158 5.966410 7.766603 6.859906 4.372913 19 C 6.825795 5.033741 4.722781 14.126709 3.861158 20 C 6.779370 4.596360 4.870393 13.425547 3.838605 21 C 6.037725 2.199207 1.322318 12.288453 3.504493 22 C 2.313810 6.415875 7.923593 7.771490 4.749074 23 C 7.357187 5.201338 4.986092 14.372405 4.327629 24 C 2.446966 6.678391 8.638347 5.392421 5.468728 25 C 6.415047 1.323831 1.353053 11.766536 4.038157 26 C 3.732534 7.885318 9.764822 4.832321 6.769540 27 C 2.823296 6.441305 8.571831 4.834791 5.501992 28 C 4.867139 8.735489 10.697441 3.509378 7.859310 29 C 4.207352 7.452519 9.616663 3.511855 6.793290 30 C 5.060504 8.545253 10.632825 2.592413 7.873143 31 C 6.455623 9.673723 11.778212 1.163095 9.187873 32 H 3.327578 4.928613 5.928361 10.927305 2.141985 33 H 2.959955 2.712982 4.211602 9.343055 2.162661 34 H 3.980165 3.297977 3.919007 10.976789 2.202735 35 H 2.758123 5.284295 7.046027 9.258796 2.814123 36 H 4.037990 5.455407 6.747175 11.013845 2.760630 37 H 3.259206 6.373849 7.828242 10.150155 3.496690 38 H 3.739723 1.953636 4.042725 9.569605 1.929141 39 H 5.192913 3.525428 4.780516 11.346983 2.703412 40 H 7.570201 5.852692 5.241084 14.983359 4.725387 41 H 7.517178 5.193807 5.485475 13.818744 4.710446 42 H 6.369764 3.226827 2.152146 12.899155 3.902474 43 H 3.357139 7.250620 8.661662 7.742305 5.762669 44 H 7.132234 2.102471 2.148145 11.956830 4.873166 45 H 4.091628 8.320671 10.051194 5.636787 7.076564 46 H 2.444198 5.663593 7.849825 5.658017 4.701771 47 H 5.835126 9.702573 11.605914 3.487271 8.848386 48 H 4.841719 7.568939 9.783940 3.491765 7.113570 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902940 3.069009 0.000000 15 C 1.502228 2.880416 3.850288 2.488072 0.000000 16 C 3.168414 3.068472 1.394822 3.853260 4.482000 17 C 3.549969 3.642854 1.395766 3.601164 4.884312 18 C 3.663611 4.371750 5.852714 4.278179 2.216729 19 C 4.447466 4.371911 2.449428 4.874849 5.822765 20 C 4.729935 4.799967 2.439699 4.669321 6.144042 21 C 4.799367 2.524884 3.396937 5.990148 5.387958 22 C 3.912726 4.484227 6.145717 4.781233 2.437344 23 C 5.070394 5.069187 2.796047 5.194136 6.515619 24 C 4.920591 5.483918 6.970587 5.317224 3.576232 25 C 5.569167 3.463338 4.003407 6.467175 6.132839 26 C 6.151602 6.644060 8.278196 6.580359 4.721848 27 C 5.190709 5.701131 6.951211 5.363722 4.109381 28 C 7.339795 7.762473 9.368948 7.652175 5.968764 29 C 6.551823 6.969461 8.214736 6.629825 5.495022 30 C 7.515408 7.907657 9.344754 7.677385 6.295498 31 C 8.888672 9.227563 10.637514 8.981052 7.706236 32 H 1.095328 2.815804 2.628404 2.157864 2.114900 33 H 2.845612 1.092650 3.454757 4.176902 2.610195 34 H 2.741753 1.088957 2.866751 4.219557 3.051475 35 H 2.160799 4.173318 3.534681 1.090872 2.732494 36 H 2.169515 4.237375 2.696951 1.093255 3.441234 37 H 2.165815 4.704251 4.013090 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774831 3.728330 39 H 3.727193 3.887348 2.128965 3.585344 4.897902 40 H 5.167375 5.049528 3.426717 5.667207 6.473930 41 H 5.610797 5.714737 3.426387 5.366735 6.999423 42 H 4.960708 2.863730 3.701954 6.235196 5.548595 43 H 4.950110 5.345787 7.143919 5.831275 3.498589 44 H 6.420020 4.446006 4.796295 7.181280 6.979339 45 H 6.339337 6.843887 8.563868 6.879226 4.850102 46 H 4.531405 5.076790 6.085977 4.612406 3.697331 47 H 8.283446 8.680519 10.363695 8.624446 6.868946 48 H 7.015916 7.390500 8.451710 6.966324 6.128704 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607986 6.747344 0.000000 19 C 1.385567 2.785570 7.971560 0.000000 20 C 2.760828 1.391666 8.091356 2.427625 0.000000 21 C 3.417139 4.103809 6.807872 4.130204 4.723695 22 C 6.633710 7.237396 1.373183 7.994895 8.514924 23 C 2.370803 2.388325 8.606400 1.388920 1.387978 24 C 7.865149 7.703642 1.467805 9.218396 9.079860 25 C 4.582540 4.099701 7.261269 5.181075 4.747029 26 C 9.092597 9.071437 2.508776 10.460324 10.444089 27 C 8.030581 7.448687 2.476563 9.331242 8.825804 28 C 10.275554 10.049374 3.777757 11.633841 11.432988 29 C 9.344917 8.606019 3.756578 10.625767 9.969505 30 C 10.392734 9.845526 4.267536 11.713207 11.222275 31 C 11.731295 11.053825 5.696824 13.035209 12.418186 32 H 2.754045 3.835820 4.316415 3.981575 4.806940 33 H 4.122583 4.470535 3.576195 5.447884 5.721538 34 H 2.914149 4.171973 4.665138 4.198053 5.169110 35 H 4.575892 3.812395 4.067590 5.600039 4.977805 36 H 3.399740 2.967750 5.339089 4.184399 3.826435 37 H 4.577058 4.602298 4.331067 5.543177 5.560894 38 H 3.984041 2.882582 4.847200 5.034265 4.194024 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638069 1.083792 3.413616 41 H 3.845287 2.167312 8.855233 3.403045 1.084566 42 H 3.320351 4.597796 7.070767 3.958569 5.097444 43 H 7.550585 8.273171 2.218367 8.902944 9.538853 44 H 5.463950 4.625818 7.983073 5.940669 5.159621 45 H 9.235514 9.481420 2.741140 10.607366 10.829533 46 H 7.247076 6.471924 2.660820 8.502533 7.838274 47 H 11.219608 11.088377 4.657048 12.587200 12.470976 48 H 9.670076 8.673512 4.626602 10.893230 10.000718 21 22 23 24 25 21 C 0.000000 22 C 6.829430 0.000000 23 C 4.713151 8.822862 0.000000 24 C 7.815434 2.537919 9.737215 0.000000 25 C 2.086972 7.640470 5.231007 7.968298 0.000000 26 C 8.917522 3.035366 11.051378 1.402877 9.143467 27 C 7.919599 3.766435 9.657655 1.403077 7.714443 28 C 9.954379 4.416508 12.138665 2.424502 9.966830 29 C 9.068044 4.950281 10.879320 2.424609 8.669165 30 C 10.025611 5.215753 12.064655 2.800011 9.754378 31 C 11.255607 6.621428 13.323844 4.229328 10.833199 32 H 4.794824 4.236004 4.840827 5.688540 5.922406 33 H 3.252652 3.763325 6.105227 4.577641 3.887587 34 H 2.649064 4.456838 5.153439 5.924482 4.131687 35 H 6.297632 4.863580 5.741095 4.854755 6.446502 36 H 5.964915 5.804037 4.338244 6.371792 6.410817 37 H 6.875213 4.702626 5.954691 5.379280 7.495094 38 H 3.676754 5.578005 5.087420 5.513388 3.139379 39 H 4.575435 7.201780 3.376996 7.304220 4.136882 40 H 4.611754 8.511832 2.163332 9.949839 5.906651 41 H 5.541804 9.383768 2.145452 9.744812 5.234351 42 H 1.080808 6.889370 4.799771 8.197933 3.146937 43 H 7.558632 1.081069 9.793958 2.946647 8.433483 44 H 3.131877 8.475291 5.779017 8.553462 1.081059 45 H 9.109944 2.745807 11.316191 2.163446 9.561128 46 H 7.254009 4.022265 8.733372 2.146481 6.938790 47 H 10.842957 5.084528 13.140593 3.409980 10.914689 48 H 9.361447 5.891436 11.013593 3.410166 8.730154 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718069 3.719531 2.451962 2.453132 1.429318 32 H 6.812781 6.127528 8.077198 7.505799 8.383893 33 H 5.690294 4.832154 6.773140 6.067569 6.938356 34 H 6.973422 6.357858 8.186554 7.667380 8.495817 35 H 6.174803 4.652557 7.111899 5.832426 6.968725 36 H 7.656771 6.333054 8.709109 7.565840 8.673117 37 H 6.516047 5.584950 7.613707 6.829663 7.754306 38 H 6.856311 5.120954 7.694541 6.191323 7.408884 39 H 8.699059 6.870082 9.567969 7.933636 9.231416 40 H 11.135127 10.169959 12.358006 11.492362 12.525586 41 H 11.131713 9.360055 12.045604 10.422530 11.726639 42 H 9.235044 8.464866 10.354997 9.672217 10.556881 43 H 2.934249 4.309065 4.265954 5.311100 5.296441 44 H 9.730936 8.148865 10.445507 8.983855 10.106292 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782893 0.000000 33 H 8.250101 3.316148 0.000000 34 H 9.856583 2.587001 1.779317 0.000000 35 H 8.208829 3.061826 4.260691 4.715313 0.000000 36 H 9.947961 2.505961 4.735145 4.531409 1.776323 37 H 9.061631 2.488038 4.899692 4.856964 1.774671 38 H 8.570416 4.032744 2.550149 3.470676 3.470064 39 H 10.370779 4.283729 4.506146 4.628509 3.475045 40 H 13.874461 4.519463 6.127197 4.670323 6.485324 41 H 12.857263 5.782255 6.574379 6.174249 5.530616 42 H 11.835382 4.719739 3.649638 2.548351 6.702729 43 H 6.631407 5.175813 4.582214 5.222791 5.926079 44 H 11.089737 6.855889 4.776305 5.183149 7.044047 45 H 4.584501 6.847601 5.920704 7.007353 6.632521 46 H 4.601720 5.549499 4.321245 5.839569 3.811151 47 H 2.670963 8.961078 7.676615 9.037994 8.127308 48 H 2.672964 8.032907 6.545536 8.189612 6.060292 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967124 4.812266 0.000000 39 H 3.088298 4.639657 2.414611 0.000000 40 H 5.007036 6.211952 6.009323 4.953640 0.000000 41 H 4.482194 6.253620 4.750752 2.505188 4.301126 42 H 6.199940 7.012992 4.499762 5.237885 4.202566 43 H 6.851012 5.680479 6.555433 8.257260 9.353648 44 H 7.085200 8.241497 3.659497 4.497566 6.696778 45 H 7.966014 6.713516 7.401185 9.220217 11.194667 46 H 5.503696 4.984959 4.189096 5.838888 9.392121 47 H 9.694882 8.521763 8.734308 10.631878 13.275101 48 H 7.813024 7.251725 6.267080 7.895842 11.816492 41 42 43 44 45 41 H 0.000000 42 H 6.004467 0.000000 43 H 10.426356 7.552417 0.000000 44 H 5.442953 4.163520 9.270930 0.000000 45 H 11.588510 9.305974 2.292162 10.230892 0.000000 46 H 8.328690 7.862737 4.770698 7.345217 4.296478 47 H 13.103764 11.198895 4.726707 11.402232 2.462743 48 H 10.348068 10.056253 6.330306 8.923000 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631490 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.5003108811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4459624483 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2398 898. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2258 83. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000610 -0.000001600 -0.000000557 2 9 0.000000213 -0.000000241 0.000000396 3 9 -0.000000108 0.000000899 0.000000820 4 8 -0.000000167 0.000000468 0.000000168 5 7 0.000000398 -0.000000093 0.000000323 6 7 0.000000570 -0.000000508 -0.000000706 7 7 0.000000358 0.000000658 0.000001596 8 7 0.000000599 0.000000881 0.000001783 9 7 0.000000009 -0.000000146 -0.000001036 10 6 0.000000065 0.000000281 0.000000121 11 6 -0.000000169 -0.000000038 -0.000000449 12 6 0.000000124 0.000000048 0.000000438 13 6 0.000000084 0.000000314 0.000000339 14 6 -0.000000306 0.000000272 -0.000000499 15 6 -0.000000352 0.000000391 -0.000000067 16 6 -0.000000184 0.000000096 0.000000414 17 6 -0.000000404 0.000000731 0.000000254 18 6 0.000000209 -0.000000850 -0.000000379 19 6 -0.000000072 0.000000346 0.000000440 20 6 -0.000000375 0.000000874 0.000000695 21 6 0.000000323 -0.000000432 0.000001081 22 6 0.000000105 -0.000000047 -0.000000807 23 6 -0.000000218 0.000000731 0.000000572 24 6 -0.000000043 -0.000000551 -0.000000710 25 6 -0.000000089 -0.000000546 0.000000773 26 6 0.000000058 -0.000000682 -0.000000917 27 6 -0.000000051 -0.000000151 -0.000000495 28 6 0.000000119 -0.000000660 -0.000001030 29 6 -0.000000121 -0.000000005 -0.000000599 30 6 -0.000000003 -0.000000296 -0.000000895 31 6 -0.000000485 -0.000000399 -0.000000750 32 1 -0.000000031 -0.000000237 -0.000000262 33 1 0.000000220 -0.000000329 0.000000324 34 1 0.000000311 -0.000000449 0.000000449 35 1 -0.000000351 0.000000480 -0.000000562 36 1 -0.000000431 0.000000499 -0.000000429 37 1 -0.000000332 0.000000146 -0.000000825 38 1 -0.000000112 0.000000317 0.000000482 39 1 -0.000000335 0.000000860 0.000000414 40 1 0.000000068 0.000000187 0.000000551 41 1 -0.000000429 0.000001192 0.000000737 42 1 0.000000389 -0.000000400 0.000001227 43 1 0.000000221 -0.000001048 -0.000000885 44 1 0.000000164 0.000000546 0.000001594 45 1 0.000000274 -0.000000957 -0.000001053 46 1 -0.000000178 0.000000122 -0.000000429 47 1 0.000000134 -0.000000882 -0.000001135 48 1 -0.000000280 0.000000206 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001783 RMS 0.000000580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000475 RMS 0.000000111 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 3.50D-11 DEPred=-1.83D-11 R=-1.91D+00 Trust test=-1.91D+00 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-2.80660193D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960879D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94198 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 -0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17762 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09659 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 -0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 -0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00525 0.00000 0.00000 0.00002 0.00002 0.00528 D2 -3.12072 0.00000 0.00000 0.00001 0.00001 -3.12071 D3 -0.00479 -0.00000 0.00000 -0.00002 -0.00002 -0.00482 D4 3.12487 -0.00000 0.00000 -0.00001 -0.00001 3.12487 D5 -2.84284 -0.00000 0.00000 -0.00001 -0.00001 -2.84285 D6 -0.75877 0.00000 0.00000 -0.00001 -0.00001 -0.75878 D7 1.35409 0.00000 0.00000 -0.00001 -0.00001 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 -0.00001 -0.00001 0.01503 D10 -1.01687 0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 -0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00001 0.00001 1.93618 D14 -2.27057 0.00000 0.00000 0.00001 0.00001 -2.27056 D15 -0.20051 0.00000 0.00000 0.00001 0.00001 -0.20049 D16 -0.02250 -0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00001 -0.00001 -2.99060 D19 0.15702 0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00411 -0.00000 0.00000 -0.00002 -0.00002 -0.00413 D21 3.12128 -0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00322 0.00000 0.00000 0.00002 0.00002 -0.00320 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01893 0.00000 0.00000 0.00001 0.00001 0.01894 D27 -3.12899 0.00000 0.00000 0.00001 0.00001 -3.12899 D28 -0.00967 -0.00000 0.00000 -0.00002 -0.00002 -0.00969 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91611 0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 -0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98586 -0.00000 0.00000 -0.00001 -0.00001 -2.98587 D34 -0.83182 -0.00000 0.00000 -0.00001 -0.00001 -0.83183 D35 1.21861 0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00001 -0.00001 1.18899 D37 -2.94014 -0.00000 0.00000 -0.00001 -0.00001 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08919 D50 1.16894 0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23759 -0.00000 0.00000 -0.00002 -0.00002 -1.23761 D65 -2.23445 0.00000 0.00000 0.00000 0.00000 -2.23445 D66 0.92456 -0.00000 0.00000 -0.00002 -0.00002 0.92454 D67 -0.14731 0.00000 0.00000 -0.00000 -0.00000 -0.14731 D68 3.01170 -0.00000 0.00000 -0.00002 -0.00002 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12959 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00367 0.00000 0.00000 0.00002 0.00002 0.00369 D86 -3.12476 0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12871 0.00000 0.00000 0.00002 0.00002 3.12873 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95823 -0.00000 0.00000 -0.00001 -0.00001 -2.95824 D90 0.18622 -0.00000 0.00000 -0.00001 -0.00001 0.18621 D91 0.20052 0.00000 0.00000 -0.00000 -0.00000 0.20052 D92 -2.93821 0.00000 0.00000 -0.00001 -0.00001 -2.93822 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00000 -0.00000 0.02616 D103 0.00902 -0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11829 -0.00000 0.00000 -0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12314 -0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 -0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.404962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748111 -1.666355 2.622479 2 9 0 -3.555399 -0.966413 1.769293 3 9 0 -6.962335 -0.892118 -1.447339 4 8 0 -0.771060 0.250116 -1.225932 5 7 0 -2.107295 1.983598 0.748232 6 7 0 1.548479 -1.080827 0.259655 7 7 0 -1.831410 2.689226 -0.369659 8 7 0 -3.692642 3.487781 0.625292 9 7 0 8.589024 0.983211 -1.724638 10 6 0 -1.492580 -0.226748 -0.115881 11 6 0 -0.878225 -1.597551 0.293009 12 6 0 -1.353537 0.788755 1.046298 13 6 0 -2.971504 -0.419541 -0.464817 14 6 0 -0.803504 -2.546893 -0.904053 15 6 0 0.481442 -1.427265 0.908638 16 6 0 -3.932299 -0.775424 0.481623 17 6 0 -3.422677 -0.232975 -1.772411 18 6 0 2.645162 -0.978010 1.082926 19 6 0 -5.275447 -0.939938 0.183822 20 6 0 -4.760319 -0.388431 -2.123524 21 6 0 -3.225112 2.461883 1.316288 22 6 0 2.398285 -1.257581 2.404487 23 6 0 -5.667543 -0.739286 -1.133409 24 6 0 3.930257 -0.573916 0.500098 25 6 0 -2.810327 3.580033 -0.396354 26 6 0 5.129166 -0.655840 1.223957 27 6 0 3.962957 -0.088761 -0.816025 28 6 0 6.328590 -0.255208 0.657061 29 6 0 5.157643 0.313096 -1.393434 30 6 0 6.348410 0.233650 -0.657674 31 6 0 7.583540 0.646721 -1.246552 32 1 0 -1.543335 -2.020635 1.053517 33 1 0 -0.298610 1.051327 1.156150 34 1 0 -1.723743 0.385130 1.987500 35 1 0 -0.125566 -2.143508 -1.657500 36 1 0 -1.792198 -2.676830 -1.352166 37 1 0 -0.433339 -3.525580 -0.587635 38 1 0 -0.968640 1.203514 -1.299696 39 1 0 -2.689895 0.035177 -2.525501 40 1 0 -5.988764 -1.212177 0.953022 41 1 0 -5.102121 -0.241724 -3.142312 42 1 0 -3.647408 2.040623 2.217594 43 1 0 3.080204 -1.234542 3.243036 44 1 0 -2.879207 4.322346 -1.179244 45 1 0 5.130928 -1.048363 2.236124 46 1 0 3.033772 -0.031078 -1.373140 47 1 0 7.253811 -0.322605 1.220375 48 1 0 5.177856 0.690754 -2.410801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442752 0.000000 3 F 8.752933 4.686091 0.000000 4 O 4.559716 4.266599 6.299652 0.000000 5 N 4.998830 3.441241 6.054889 2.947509 0.000000 6 N 2.562493 5.323690 8.682361 3.059189 4.795216 7 N 5.880298 4.572850 6.349316 2.794066 1.350446 8 N 7.090427 4.600806 5.845529 4.737631 2.188837 9 N 9.348665 12.786540 15.666478 9.401984 11.023933 10 C 3.819919 2.890711 5.668661 1.407197 2.451570 11 C 2.841854 3.121700 6.367327 2.394272 3.813459 12 C 3.595669 2.907153 6.364132 2.406750 1.443829 13 C 4.992142 2.373026 4.137077 2.422745 2.827263 14 C 3.952124 4.149412 6.400363 2.815656 4.995524 15 C 1.750866 4.153216 7.826035 2.989775 4.285006 16 C 5.223338 1.355221 3.593832 3.736430 3.318723 17 C 6.226163 3.619283 3.615152 2.750107 3.605144 18 C 2.538276 6.238445 9.935472 4.302289 5.609723 19 C 6.538958 2.339440 2.347033 4.867560 4.347735 20 C 7.382441 4.115813 2.357923 4.138551 4.572968 21 C 5.876647 3.473833 5.731823 4.168594 1.341998 22 C 1.713969 5.994548 10.128738 5.049538 5.792121 23 C 7.491780 3.597001 1.341043 4.996301 4.861073 24 C 3.977937 7.602629 11.069884 5.075489 6.561592 25 C 7.021425 5.090710 6.192243 3.991886 2.086369 26 C 4.708571 8.707211 12.385315 6.452548 7.717468 27 C 4.964609 7.998739 10.972964 4.763798 6.602236 28 C 6.082430 9.971766 13.471557 7.362475 8.728386 29 C 6.284088 9.357195 12.179874 5.931403 7.756071 30 C 6.762602 10.267218 13.381587 7.142132 8.748591 31 C 8.187967 11.652188 14.628425 8.364034 9.983922 32 H 2.799622 2.381622 6.073993 3.308868 4.055260 33 H 3.260604 3.879935 7.413526 2.557238 2.075300 34 H 3.274424 2.286755 6.393147 3.354398 2.058640 35 H 4.394225 4.989211 6.953529 2.516416 5.171827 36 H 4.824110 3.972142 5.470335 3.102526 5.121576 37 H 3.893248 4.674581 7.092390 3.844133 5.910813 38 H 5.154303 4.562741 6.351209 0.976446 2.469631 39 H 6.420031 4.494167 4.502894 2.327446 3.853971 40 H 6.955490 2.578363 2.609984 5.840426 5.031969 41 H 8.335923 5.200134 2.599296 4.761566 5.390489 42 H 5.764218 3.041662 5.746429 4.830856 2.129372 43 H 2.451573 6.802576 11.089160 6.083430 6.594742 44 H 7.967124 6.092789 6.628306 4.585796 3.127419 45 H 4.443003 8.699249 12.642758 6.964578 7.987396 46 H 4.885013 7.359818 10.033397 3.818048 5.915210 47 H 6.789381 10.842270 14.475491 8.408982 9.652554 48 H 7.107216 9.822889 12.280797 6.081749 8.045145 6 7 8 9 10 6 N 0.000000 7 N 5.102253 0.000000 8 N 6.962415 2.256502 0.000000 9 N 7.600457 10.645745 12.752818 0.000000 10 C 3.180962 2.946543 4.380335 10.280605 0.000000 11 C 2.481332 4.441188 5.821680 10.017985 1.556832 12 C 3.540600 2.417662 3.596303 10.323295 1.549594 13 C 4.625193 3.312597 4.120138 11.713269 1.531712 14 C 3.005892 5.362752 6.863184 10.067501 2.545410 15 C 1.296058 4.891710 6.454528 8.858748 2.527379 16 C 5.493766 4.140316 4.272352 12.835260 2.571047 17 C 5.436960 3.610970 4.434623 12.073208 2.543502 18 C 1.375158 5.966433 7.766626 6.859905 4.372921 19 C 6.825801 5.033743 4.722802 14.126722 3.861158 20 C 6.779372 4.596360 4.870414 13.425553 3.838605 21 C 6.037751 2.199207 1.322319 12.288511 3.504499 22 C 2.313810 6.415878 7.923596 7.771491 4.749073 23 C 7.357191 5.201339 4.986116 14.372413 4.327629 24 C 2.446965 6.678427 8.638382 5.392421 5.468740 25 C 6.415072 1.323830 1.353053 11.766606 4.038155 26 C 3.732534 7.885347 9.764849 4.832320 6.769550 27 C 2.823293 6.441361 8.571886 4.834790 5.502011 28 C 4.867139 8.735527 10.697479 3.509378 7.859322 29 C 4.207350 7.452581 9.616726 3.511855 6.793309 30 C 5.060502 8.545307 10.632879 2.592412 7.873159 31 C 6.455621 9.673782 11.778273 1.163095 9.187890 32 H 3.327577 4.928612 5.928368 10.927302 2.141985 33 H 2.959987 2.712984 4.211600 9.343105 2.162661 34 H 3.980191 3.297977 3.919007 10.976832 2.202736 35 H 2.758115 5.284294 7.046033 9.258777 2.814123 36 H 4.037984 5.455402 6.747181 11.013828 2.760629 37 H 3.259190 6.373848 7.828249 10.150124 3.496690 38 H 3.739743 1.953633 4.042727 9.569642 1.929140 39 H 5.192916 3.525426 4.780530 11.346989 2.703412 40 H 7.570207 5.852694 5.241105 14.983373 4.725388 41 H 7.517178 5.193807 5.485497 13.818745 4.710446 42 H 6.369790 3.226828 2.152147 12.899209 3.902482 43 H 3.357138 7.250619 8.661660 7.742307 5.762667 44 H 7.132258 2.102471 2.148145 11.956906 4.873164 45 H 4.091629 8.320687 10.051208 5.636786 7.076570 46 H 2.444194 5.663659 7.849889 5.658017 4.701793 47 H 5.835126 9.702606 11.605946 3.487270 8.848397 48 H 4.841716 7.569013 9.784015 3.491764 7.113592 11 12 13 14 15 11 C 0.000000 12 C 2.547121 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902942 3.069003 0.000000 15 C 1.502228 2.880424 3.850289 2.488071 0.000000 16 C 3.168412 3.068473 1.394822 3.853253 4.482003 17 C 3.549967 3.642855 1.395767 3.601156 4.884311 18 C 3.663612 4.371773 5.852720 4.278174 2.216729 19 C 4.447464 4.371913 2.449428 4.874838 5.822767 20 C 4.729932 4.799969 2.439699 4.669310 6.144041 21 C 4.799373 2.524885 3.396948 5.990153 5.387967 22 C 3.912727 4.484232 6.145718 4.781235 2.437343 23 C 5.070391 5.069189 2.796047 5.194124 6.515619 24 C 4.920591 5.483949 6.970596 5.317214 3.576232 25 C 5.569166 3.463338 4.003405 6.467172 6.132844 26 C 6.151603 6.644084 8.278203 6.580355 4.721849 27 C 5.190707 5.701174 6.951224 5.363703 4.109379 28 C 7.339795 7.762502 9.368958 7.652167 5.968764 29 C 6.551821 6.969506 8.214750 6.629804 5.495020 30 C 7.515407 7.907696 9.344767 7.677369 6.295497 31 C 8.888671 9.227605 10.637527 8.981034 7.706235 32 H 1.095328 2.815804 2.628404 2.157864 2.114900 33 H 2.845614 1.092650 3.454758 4.176905 2.610203 34 H 2.741756 1.088957 2.866751 4.219559 3.051485 35 H 2.160799 4.173321 3.534674 1.090872 2.732494 36 H 2.169515 4.237374 2.696944 1.093255 3.441234 37 H 2.165815 4.704253 4.013085 1.093147 2.734700 38 H 3.223484 2.413268 2.709759 3.774832 3.728334 39 H 3.727191 3.887349 2.128965 3.585339 4.897900 40 H 5.167373 5.049530 3.426718 5.667196 6.473932 41 H 5.610794 5.714738 3.426387 5.366724 6.999420 42 H 4.960717 2.863730 3.701970 6.235205 5.548605 43 H 4.950110 5.345788 7.143919 5.831277 3.498589 44 H 6.420018 4.446006 4.796291 7.181275 6.979343 45 H 6.339339 6.843901 8.563873 6.879229 4.850104 46 H 4.531403 5.076839 6.085992 4.612380 3.697328 47 H 8.283447 8.680545 10.363703 8.624440 6.868947 48 H 7.015913 7.390551 8.451726 6.966298 6.128701 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607995 6.747347 0.000000 19 C 1.385567 2.785570 7.971567 0.000000 20 C 2.760828 1.391666 8.091358 2.427624 0.000000 21 C 3.417153 4.103822 6.807895 4.130223 4.723712 22 C 6.633714 7.237394 1.373183 7.994898 8.514922 23 C 2.370803 2.388325 8.606404 1.388920 1.387977 24 C 7.865160 7.703647 1.467805 9.218405 9.079863 25 C 4.582539 4.099699 7.261293 5.181077 4.747029 26 C 9.092607 9.071441 2.508776 10.460332 10.444091 27 C 8.030595 7.448695 2.476562 9.331254 8.825809 28 C 10.275565 10.049379 3.777757 11.633850 11.432992 29 C 9.344932 8.606027 3.756578 10.625780 9.969511 30 C 10.392748 9.845533 4.267535 11.713218 11.222280 31 C 11.731310 11.053832 5.696823 13.035221 12.418191 32 H 2.754045 3.835821 4.316415 3.981574 4.806939 33 H 4.122584 4.470536 3.576222 5.447886 5.721539 34 H 2.914150 4.171973 4.665162 4.198054 5.169111 35 H 4.575885 3.812385 4.067585 5.600029 4.977792 36 H 3.399729 2.967741 5.339085 4.184384 3.826421 37 H 4.577051 4.602291 4.331057 5.543167 5.560882 38 H 3.984039 2.882578 4.847216 5.034262 4.194021 39 H 3.353124 1.084445 6.519979 3.869930 2.151205 40 H 2.154534 3.869318 8.638077 1.083792 3.413615 41 H 3.845286 2.167312 8.855233 3.403045 1.084565 42 H 3.320374 4.597814 7.070789 3.958596 5.097468 43 H 7.550588 8.273167 2.218366 8.902948 9.538850 44 H 5.463949 4.625814 7.983097 5.940669 5.159618 45 H 9.235522 9.481423 2.741141 10.607372 10.829535 46 H 7.247092 6.471933 2.660819 8.502545 7.838280 47 H 11.219619 11.088381 4.657048 12.587209 12.470979 48 H 9.670094 8.673522 4.626602 10.893244 10.000724 21 22 23 24 25 21 C 0.000000 22 C 6.829434 0.000000 23 C 4.713170 8.822863 0.000000 24 C 7.815469 2.537919 9.737221 0.000000 25 C 2.086972 7.640474 5.231008 7.968337 0.000000 26 C 8.917549 3.035367 11.051383 1.402877 9.143499 27 C 7.919651 3.766435 9.657663 1.403077 7.714502 28 C 9.954415 4.416509 12.138670 2.424502 9.966873 29 C 9.068101 4.950281 10.879328 2.424609 8.669232 30 C 10.025661 5.215754 12.064662 2.800011 9.754437 31 C 11.255662 6.621429 13.323852 4.229328 10.833265 32 H 4.794830 4.236005 4.840826 5.688540 5.922405 33 H 3.252649 3.763328 6.105229 4.577678 3.887589 34 H 2.649063 4.456848 5.153440 5.924513 4.131686 35 H 6.297637 4.863581 5.741082 4.854745 6.446499 36 H 5.964919 5.804038 4.338229 6.371784 6.410810 37 H 6.875219 4.702628 5.954679 5.379262 7.495091 38 H 3.676756 5.578005 5.087417 5.513412 3.139375 39 H 4.575446 7.201776 3.376996 7.304222 4.136879 40 H 4.611773 8.511838 2.163332 9.949849 5.906653 41 H 5.541821 9.383764 2.145451 9.744813 5.234351 42 H 1.080808 6.889375 4.799798 8.197965 3.146937 43 H 7.558632 1.081069 9.793959 2.946647 8.433483 44 H 3.131877 8.475295 5.779017 8.553501 1.081059 45 H 9.109958 2.745808 11.316195 2.163446 9.561147 46 H 7.254069 4.022265 8.733380 2.146480 6.938856 47 H 10.842988 5.084529 13.140598 3.409980 10.914727 48 H 9.361515 5.891436 11.013602 3.410166 8.730234 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812781 6.127526 8.077197 7.505797 8.383891 33 H 5.690322 4.832207 6.773175 6.067624 6.938403 34 H 6.973448 6.357899 8.186585 7.667424 8.495856 35 H 6.174800 4.652535 7.111891 5.832404 6.968709 36 H 7.656768 6.333037 8.709102 7.565822 8.673103 37 H 6.516037 5.584918 7.613691 6.829629 7.754279 38 H 6.856330 5.120992 7.694565 6.191363 7.408917 39 H 8.699060 6.870088 9.567972 7.933642 9.231421 40 H 11.135136 10.169972 12.358017 11.492376 12.525599 41 H 11.131713 9.360056 12.045604 10.422532 11.726640 42 H 9.235068 8.464914 10.355030 9.672270 10.556927 43 H 2.934250 4.309065 4.265956 5.311101 5.296443 44 H 9.730968 8.148926 10.445551 8.983926 10.106354 45 H 1.085615 3.405966 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250150 3.316146 0.000000 34 H 9.856625 2.587002 1.779317 0.000000 35 H 8.208810 3.061826 4.260697 4.715316 0.000000 36 H 9.947945 2.505960 4.735146 4.531408 1.776323 37 H 9.061601 2.488037 4.899696 4.856966 1.774671 38 H 8.570451 4.032744 2.550153 3.470677 3.470066 39 H 10.370785 4.283729 4.506147 4.628509 3.475037 40 H 13.874475 4.519462 6.127198 4.670324 6.485314 41 H 12.857265 5.782255 6.574381 6.174250 5.530602 42 H 11.835433 4.719748 3.649633 2.548350 6.702737 43 H 6.631409 5.175814 4.582212 5.222798 5.926081 44 H 11.089807 6.855887 4.776307 5.183149 7.044042 45 H 4.584500 6.847603 5.920720 7.007371 6.632525 46 H 4.601720 5.549497 4.321305 5.839614 3.811120 47 H 2.670963 8.961078 7.676644 9.038022 8.127303 48 H 2.672963 8.032904 6.545596 8.189660 6.060263 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967124 4.812267 0.000000 39 H 3.088293 4.639651 2.414607 0.000000 40 H 5.007021 6.211940 6.009322 4.953640 0.000000 41 H 4.482181 6.253608 4.750749 2.505188 4.301125 42 H 6.199948 7.013000 4.499765 5.237900 4.202594 43 H 6.851014 5.680483 6.555431 8.257255 9.353653 44 H 7.085192 8.241493 3.659492 4.497562 6.696779 45 H 7.966017 6.713516 7.401197 9.220218 11.194674 46 H 5.503675 4.984920 4.189143 5.838895 9.392134 47 H 9.694876 8.521750 8.734329 10.631881 13.275112 48 H 7.813001 7.251684 6.267128 7.895850 11.816507 41 42 43 44 45 41 H 0.000000 42 H 6.004490 0.000000 43 H 10.426352 7.552417 0.000000 44 H 5.442952 4.163520 9.270930 0.000000 45 H 11.588510 9.305986 2.292162 10.230910 0.000000 46 H 8.328692 7.862792 4.770698 7.345286 4.296478 47 H 13.103765 11.198923 4.726710 11.402271 2.462742 48 H 10.348070 10.056315 6.330307 8.923085 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864512 0.0631487 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4983410003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4439926679 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000001 -0.000004 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2769. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 809 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3516. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 3353 2944. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000144 0.000000641 -0.000000394 2 9 0.000000194 -0.000000184 0.000000214 3 9 -0.000000375 0.000000901 0.000000757 4 8 -0.000000119 0.000000260 0.000000197 5 7 0.000000402 0.000000094 0.000001170 6 7 -0.000000437 0.000000394 -0.000000354 7 7 -0.000000443 -0.000000512 0.000000294 8 7 -0.000000284 -0.000000735 0.000000786 9 7 -0.000000230 -0.000000236 -0.000000943 10 6 -0.000000055 0.000000037 0.000000235 11 6 0.000000014 -0.000000022 -0.000000218 12 6 0.000000257 -0.000000340 0.000000392 13 6 -0.000000187 0.000000346 0.000000348 14 6 -0.000000327 0.000000278 -0.000000617 15 6 0.000000315 -0.000001501 -0.000000735 16 6 0.000000115 0.000000204 0.000000384 17 6 -0.000000204 0.000000710 0.000000515 18 6 -0.000000048 0.000000005 -0.000000593 19 6 -0.000000038 0.000000338 0.000000543 20 6 -0.000000332 0.000000921 0.000000561 21 6 0.000000639 0.000000115 0.000001357 22 6 0.000000512 -0.000001987 -0.000000742 23 6 -0.000000144 0.000000706 0.000000678 24 6 0.000000045 -0.000000288 -0.000000698 25 6 0.000001078 0.000001406 0.000002259 26 6 0.000000267 -0.000000788 -0.000000897 27 6 -0.000000086 0.000000015 -0.000000705 28 6 0.000000077 -0.000000588 -0.000001083 29 6 -0.000000038 -0.000000095 -0.000000602 30 6 -0.000000003 -0.000000294 -0.000000852 31 6 -0.000000209 -0.000000269 -0.000000845 32 1 0.000000026 -0.000000115 -0.000000268 33 1 0.000000325 -0.000000294 0.000000350 34 1 0.000000330 -0.000000416 0.000000328 35 1 -0.000000410 0.000000404 -0.000000513 36 1 -0.000000358 0.000000460 -0.000000434 37 1 -0.000000338 0.000000206 -0.000000861 38 1 -0.000000044 0.000000486 0.000000467 39 1 -0.000000338 0.000000850 0.000000422 40 1 0.000000064 0.000000194 0.000000576 41 1 -0.000000471 0.000001208 0.000000656 42 1 0.000000520 -0.000000254 0.000001036 43 1 0.000000507 -0.000001185 -0.000000696 44 1 0.000000133 0.000000491 0.000001541 45 1 0.000000226 -0.000001037 -0.000000956 46 1 -0.000000197 0.000000127 -0.000000429 47 1 0.000000133 -0.000000899 -0.000001102 48 1 -0.000000318 0.000000244 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002259 RMS 0.000000615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000763 RMS 0.000000144 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -1.18D-11 DEPred=-4.40D-11 R= 2.68D-01 Trust test= 2.68D-01 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-6.59099327D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960877D-03 Quartic linear search produced a step of -0.37347. Iteration 1 RMS(Cart)= 0.00002550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 -0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 -0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 -0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 -0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 -0.00000 0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 -0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 -0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 -0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 -0.00000 -0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 -0.00000 0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 0.00000 2.89060 R20 2.83880 -0.00000 -0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 -0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 -0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 -0.00000 0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 -0.00000 0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 -0.00000 0.00000 2.62987 R31 2.04930 -0.00000 -0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 -0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 -0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 -0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 -0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 -0.00000 0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 -0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 -0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 -0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86159 0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 0.00000 -0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 -0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 -0.00000 0.00000 0.00000 2.26842 A6 1.95712 -0.00000 -0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 -0.00000 -0.00000 0.00000 0.00000 1.78977 A8 1.78944 0.00000 0.00000 -0.00000 0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87887 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 -0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 -0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 -0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 -0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 0.00000 -0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 -0.00000 0.00000 0.00000 1.90278 A23 1.88356 0.00000 -0.00000 -0.00000 -0.00000 1.88355 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 -0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 0.00000 2.03434 A30 1.91917 0.00000 -0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 -0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 -0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 -0.00000 0.00000 -0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 0.00000 1.98368 A37 2.12177 -0.00000 -0.00000 0.00000 -0.00000 2.12177 A38 2.17762 -0.00000 -0.00000 0.00000 -0.00000 2.17762 A39 2.08186 -0.00000 -0.00000 0.00000 0.00000 2.08186 A40 2.04551 0.00000 -0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 -0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 -0.00000 0.00000 0.00000 2.05467 A44 2.09659 0.00000 0.00000 -0.00000 -0.00000 2.09659 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 -0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 -0.00000 0.00000 0.00000 2.04918 A49 2.11215 -0.00000 -0.00000 0.00000 0.00000 2.11215 A50 2.12185 0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 -0.00000 0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 -0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 -0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 -0.00000 -0.00000 0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 -0.00000 -0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 -0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 -0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 -0.00000 -0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 -0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 -0.00000 0.00000 -0.00000 2.10797 A70 2.09853 -0.00000 -0.00000 0.00000 -0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 0.00000 2.07661 A72 2.10711 -0.00000 -0.00000 0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 -0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 0.00000 2.09081 A79 2.10281 -0.00000 -0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 -0.00000 0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 -0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14089 D1 0.00528 -0.00000 -0.00001 -0.00000 -0.00001 0.00527 D2 -3.12071 -0.00000 -0.00000 -0.00001 -0.00001 -3.12072 D3 -0.00482 0.00000 0.00001 0.00000 0.00001 -0.00481 D4 3.12487 0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84285 0.00000 0.00000 -0.00001 -0.00001 -2.84286 D6 -0.75878 -0.00000 0.00000 -0.00001 -0.00001 -0.75879 D7 1.35409 -0.00000 0.00000 -0.00001 -0.00001 1.35408 D8 3.00361 0.00000 0.00000 0.00002 0.00002 3.00363 D9 0.01503 0.00000 0.00000 -0.00000 0.00000 0.01504 D10 -1.01686 0.00000 -0.00000 0.00002 0.00001 -1.01685 D11 1.05958 0.00000 -0.00000 0.00002 0.00002 1.05960 D12 3.12965 0.00000 -0.00000 0.00002 0.00002 3.12966 D13 1.93618 -0.00000 -0.00000 0.00003 0.00003 1.93621 D14 -2.27056 -0.00000 -0.00000 0.00004 0.00003 -2.27053 D15 -0.20049 -0.00000 -0.00000 0.00004 0.00003 -0.20046 D16 -0.02250 0.00000 -0.00000 0.00000 0.00000 -0.02249 D17 3.12512 -0.00000 -0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 -0.00001 -0.00001 -2.99061 D19 0.15702 -0.00000 0.00000 -0.00002 -0.00002 0.15700 D20 -0.00413 0.00000 0.00001 0.00000 0.00001 -0.00412 D21 3.12128 0.00000 -0.00000 0.00000 0.00000 3.12129 D22 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 -0.00000 -0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00320 -0.00000 -0.00001 -0.00000 -0.00001 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 -0.00000 -0.00000 -0.00001 0.01894 D27 -3.12899 -0.00000 -0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00969 0.00000 0.00001 0.00000 0.00001 -0.00968 D29 3.13964 -0.00000 -0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00001 -0.00001 -0.91613 D31 1.23792 0.00000 0.00000 -0.00001 -0.00001 1.23791 D32 -2.99483 -0.00000 0.00000 -0.00001 -0.00001 -2.99484 D33 -2.98587 0.00000 0.00000 -0.00001 -0.00001 -2.98588 D34 -0.83183 0.00000 0.00000 -0.00001 -0.00001 -0.83184 D35 1.21861 -0.00000 0.00000 -0.00001 -0.00001 1.21860 D36 1.18899 0.00000 0.00000 -0.00001 -0.00001 1.18898 D37 -2.94015 0.00000 0.00000 -0.00001 -0.00001 -2.94016 D38 -0.88971 0.00000 0.00000 -0.00001 -0.00001 -0.88972 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 -0.00000 0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 0.00000 0.00000 -0.00000 -0.00000 1.21288 D48 -3.04497 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08919 -0.00000 -0.00000 0.00000 0.00000 0.08919 D50 1.16894 -0.00000 0.00000 0.00000 0.00000 1.16895 D51 -1.98008 -0.00000 -0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 -0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 -0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 -0.00000 -0.00000 -0.00000 -0.00000 -0.98085 D56 -3.07542 -0.00000 -0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 0.00000 0.00000 -0.00000 -0.00000 3.13722 D59 1.04265 0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 -0.00000 -0.00000 -0.00003 -0.00003 1.88656 D64 -1.23761 0.00000 0.00001 -0.00003 -0.00002 -1.23763 D65 -2.23445 -0.00000 -0.00000 -0.00003 -0.00003 -2.23448 D66 0.92454 0.00000 0.00001 -0.00003 -0.00002 0.92452 D67 -0.14731 -0.00000 0.00000 -0.00003 -0.00003 -0.14734 D68 3.01168 0.00000 0.00001 -0.00003 -0.00002 3.01166 D69 -0.00364 -0.00000 -0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 0.00000 -0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 -0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 -0.00000 0.00000 0.00000 3.13659 D78 -0.00232 -0.00000 -0.00000 0.00000 0.00000 -0.00232 D79 0.00319 0.00000 -0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 0.00000 -0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00369 -0.00000 -0.00001 -0.00000 -0.00001 0.00368 D86 -3.12476 -0.00000 -0.00000 -0.00000 -0.00000 -3.12476 D87 3.12873 -0.00000 -0.00001 -0.00000 -0.00001 3.12872 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95824 0.00000 0.00000 0.00000 0.00000 -2.95823 D90 0.18621 0.00000 0.00000 0.00000 0.00000 0.18621 D91 0.20052 0.00000 0.00000 -0.00000 0.00000 0.20052 D92 -2.93822 0.00000 0.00000 -0.00000 -0.00000 -2.93822 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 0.00000 0.00000 -0.00000 -0.00000 0.02616 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11829 0.00000 0.00000 -0.00000 0.00000 -3.11829 D105 3.13128 -0.00000 -0.00000 0.00000 0.00000 3.13128 D106 -0.00706 -0.00000 -0.00000 0.00000 0.00000 -0.00706 D107 -0.00753 -0.00000 -0.00000 0.00000 0.00000 -0.00753 D108 3.13730 0.00000 -0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 -0.00000 0.00000 -0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 -0.00000 0.00000 -0.00000 3.12315 D112 -0.01171 -0.00000 -0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 -0.00000 -0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 -0.00000 -0.00000 0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 -0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.332621D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748110 -1.666296 2.622491 2 9 0 -3.555414 -0.966426 1.769281 3 9 0 -6.962323 -0.892141 -1.447379 4 8 0 -0.771056 0.250136 -1.225914 5 7 0 -2.107322 1.983597 0.748249 6 7 0 1.548483 -1.080819 0.259655 7 7 0 -1.831445 2.689227 -0.369643 8 7 0 -3.692665 3.487786 0.625328 9 7 0 8.589041 0.983156 -1.724662 10 6 0 -1.492583 -0.226739 -0.115872 11 6 0 -0.878221 -1.597539 0.293016 12 6 0 -1.353558 0.788758 1.046315 13 6 0 -2.971503 -0.419540 -0.464821 14 6 0 -0.803495 -2.546879 -0.904048 15 6 0 0.481445 -1.427244 0.908643 16 6 0 -3.932304 -0.775433 0.481609 17 6 0 -3.422666 -0.232974 -1.772418 18 6 0 2.645166 -0.977994 1.082925 19 6 0 -5.275448 -0.939955 0.183796 20 6 0 -4.760304 -0.388437 -2.123544 21 6 0 -3.225130 2.461886 1.316319 22 6 0 2.398288 -1.257546 2.404490 23 6 0 -5.667534 -0.739301 -1.133438 24 6 0 3.930264 -0.573915 0.500093 25 6 0 -2.810355 3.580041 -0.396323 26 6 0 5.129172 -0.655837 1.223953 27 6 0 3.962967 -0.088776 -0.816036 28 6 0 6.328599 -0.255219 0.657052 29 6 0 5.157656 0.313067 -1.393450 30 6 0 6.348423 0.233622 -0.657689 31 6 0 7.583555 0.646678 -1.246571 32 1 0 -1.543328 -2.020628 1.053524 33 1 0 -0.298633 1.051336 1.156178 34 1 0 -1.723770 0.385124 1.987510 35 1 0 -0.125562 -2.143488 -1.657496 36 1 0 -1.792189 -2.676824 -1.352159 37 1 0 -0.433321 -3.525564 -0.587632 38 1 0 -0.968650 1.203531 -1.299680 39 1 0 -2.689879 0.035185 -2.525502 40 1 0 -5.988769 -1.212202 0.952989 41 1 0 -5.102098 -0.241730 -3.142335 42 1 0 -3.647420 2.040625 2.217627 43 1 0 3.080207 -1.234499 3.243040 44 1 0 -2.879240 4.322356 -1.179210 45 1 0 5.130932 -1.048347 2.236125 46 1 0 3.033783 -0.031094 -1.373152 47 1 0 7.253819 -0.322615 1.220368 48 1 0 5.177871 0.690712 -2.410822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442758 0.000000 3 F 8.752938 4.686091 0.000000 4 O 4.559692 4.266599 6.299653 0.000000 5 N 4.998799 3.441236 6.054889 2.947510 0.000000 6 N 2.562494 5.323704 8.682361 3.059186 4.795236 7 N 5.880267 4.572839 6.349300 2.794063 1.350446 8 N 7.090395 4.600811 5.845557 4.737644 2.188836 9 N 9.348665 12.786566 15.666478 9.401993 11.023990 10 C 3.819903 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121703 6.367327 2.394271 3.813458 12 C 3.595640 2.907150 6.364132 2.406749 1.443829 13 C 4.992136 2.373025 4.137077 2.422746 2.827263 14 C 3.952135 4.149407 6.400354 2.815660 4.995524 15 C 1.750866 4.153225 7.826037 2.989765 4.285006 16 C 5.223340 1.355221 3.593833 3.736431 3.318719 17 C 6.226155 3.619283 3.615152 2.750109 3.605146 18 C 2.538276 6.238462 9.935475 4.302280 5.609739 19 C 6.538964 2.339440 2.347034 4.867560 4.347733 20 C 7.382437 4.115813 2.357923 4.138552 4.572969 21 C 5.876615 3.473843 5.731853 4.168605 1.341998 22 C 1.713969 5.994565 10.128744 5.049522 5.792121 23 C 7.491782 3.597001 1.341043 4.996303 4.861073 24 C 3.977937 7.602649 11.069885 5.075487 6.561623 25 C 7.021393 5.090708 6.192250 3.991896 2.086369 26 C 4.708571 8.707231 12.385318 6.452543 7.717496 27 C 4.964609 7.998761 10.972964 4.763804 6.602282 28 C 6.082430 9.971789 13.471559 7.362475 8.728423 29 C 6.284088 9.357219 12.179873 5.931412 7.756124 30 C 6.762601 10.267243 13.381588 7.142137 8.748640 31 C 8.187967 11.652214 14.628426 8.364041 9.983975 32 H 2.799624 2.381626 6.074002 3.308868 4.055256 33 H 3.260562 3.879933 7.413526 2.557238 2.075301 34 H 3.274403 2.286751 6.393145 3.354397 2.058639 35 H 4.394235 4.989205 6.953511 2.516419 5.171829 36 H 4.824119 3.972129 5.470323 3.102538 5.121576 37 H 3.893269 4.674579 7.092386 3.844135 5.910812 38 H 5.154280 4.562738 6.351202 0.976447 2.469633 39 H 6.420018 4.494167 4.502894 2.327449 3.853976 40 H 6.955500 2.578363 2.609984 5.840427 5.031965 41 H 8.335918 5.200134 2.599297 4.761568 5.390492 42 H 5.764188 3.041683 5.746474 4.830869 2.129372 43 H 2.451573 6.802595 11.089168 6.083413 6.594739 44 H 7.967092 6.092784 6.628307 4.585804 3.127419 45 H 4.443003 8.699268 12.642761 6.964570 7.987414 46 H 4.885013 7.359840 10.033396 3.818058 5.915259 47 H 6.789380 10.842293 14.475494 8.408980 9.652589 48 H 7.107216 9.822914 12.280796 6.081763 8.045205 6 7 8 9 10 6 N 0.000000 7 N 5.102272 0.000000 8 N 6.962435 2.256502 0.000000 9 N 7.600458 10.645810 12.752878 0.000000 10 C 3.180969 2.946537 4.380346 10.280622 0.000000 11 C 2.481331 4.441184 5.821688 10.017986 1.556831 12 C 3.540621 2.417662 3.596304 10.323341 1.549593 13 C 4.625196 3.312585 4.120157 11.713280 1.531712 14 C 3.005884 5.362749 6.863197 10.067486 2.545410 15 C 1.296058 4.891708 6.454531 8.858748 2.527377 16 C 5.493774 4.140302 4.272367 12.835277 2.571047 17 C 5.436956 3.610958 4.434652 12.073208 2.543502 18 C 1.375158 5.966449 7.766639 6.859905 4.372925 19 C 6.825806 5.033727 4.722822 14.126734 3.861158 20 C 6.779368 4.596346 4.870447 13.425549 3.838605 21 C 6.037772 2.199206 1.322319 12.288565 3.504511 22 C 2.313810 6.415877 7.923591 7.771490 4.749071 23 C 7.357191 5.201323 4.986144 14.372416 4.327629 24 C 2.446966 6.678460 8.638411 5.392421 5.468749 25 C 6.415091 1.323830 1.353053 11.766670 4.038161 26 C 3.732534 7.885378 9.764874 4.832320 6.769557 27 C 2.823295 6.441411 8.571932 4.834790 5.502026 28 C 4.867139 8.735569 10.697514 3.509377 7.859333 29 C 4.207351 7.452641 9.616781 3.511854 6.793326 30 C 5.060503 8.545361 10.632927 2.592412 7.873174 31 C 6.455622 9.673843 11.778329 1.163095 9.187906 32 H 3.327576 4.928605 5.928375 10.927302 2.141985 33 H 2.960013 2.712993 4.211596 9.343160 2.162662 34 H 3.980216 3.297977 3.919004 10.976882 2.202735 35 H 2.758108 5.284292 7.046046 9.258764 2.814122 36 H 4.037978 5.455399 6.747197 11.013816 2.760631 37 H 3.259175 6.373844 7.828260 10.150094 3.496690 38 H 3.739752 1.953631 4.042738 9.569673 1.929140 39 H 5.192907 3.525418 4.780561 11.346983 2.703412 40 H 7.570215 5.852678 5.241120 14.983389 4.725388 41 H 7.517170 5.193795 5.485534 13.818735 4.710446 42 H 6.369810 3.226827 2.152147 12.899258 3.902497 43 H 3.357138 7.250616 8.661650 7.742306 5.762663 44 H 7.132277 2.102471 2.148145 11.956974 4.873168 45 H 4.091629 8.320708 10.051220 5.636786 7.076573 46 H 2.444197 5.663711 7.849939 5.658017 4.701811 47 H 5.835126 9.702646 11.605978 3.487270 8.848406 48 H 4.841717 7.569081 9.784081 3.491764 7.113612 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902942 3.068999 0.000000 15 C 1.502228 2.880426 3.850289 2.488071 0.000000 16 C 3.168414 3.068471 1.394822 3.853247 4.482008 17 C 3.549966 3.642856 1.395766 3.601150 4.884307 18 C 3.663611 4.371790 5.852723 4.278168 2.216729 19 C 4.447466 4.371911 2.449428 4.874830 5.822771 20 C 4.729932 4.799970 2.439699 4.669302 6.144038 21 C 4.799382 2.524885 3.396970 5.990165 5.387971 22 C 3.912727 4.484234 6.145719 4.781235 2.437344 23 C 5.070391 5.069189 2.796047 5.194116 6.515620 24 C 4.920591 5.483977 6.970602 5.317205 3.576232 25 C 5.569171 3.463340 4.003412 6.467180 6.132845 26 C 6.151602 6.644110 8.278208 6.580346 4.721848 27 C 5.190709 5.701215 6.951233 5.363690 4.109381 28 C 7.339795 7.762534 9.368965 7.652156 5.968764 29 C 6.551823 6.969551 8.214761 6.629790 5.495021 30 C 7.515408 7.907737 9.344776 7.677356 6.295498 31 C 8.888672 9.227648 10.637538 8.981020 7.706235 32 H 1.095328 2.815798 2.628410 2.157864 2.114900 33 H 2.845612 1.092650 3.454758 4.176909 2.610202 34 H 2.741755 1.088957 2.866749 4.219556 3.051493 35 H 2.160799 4.173324 3.534665 1.090872 2.732496 36 H 2.169515 4.237373 2.696939 1.093255 3.441234 37 H 2.165815 4.704252 4.013083 1.093147 2.734700 38 H 3.223484 2.413272 2.709754 3.774835 3.728330 39 H 3.727189 3.887352 2.128965 3.585334 4.897892 40 H 5.167374 5.049528 3.426718 5.667188 6.473939 41 H 5.610793 5.714739 3.426387 5.366715 6.999416 42 H 4.960729 2.863730 3.702000 6.235219 5.548611 43 H 4.950110 5.345787 7.143920 5.831279 3.498589 44 H 6.420022 4.446007 4.796294 7.181283 6.979343 45 H 6.339338 6.843918 8.563876 6.879222 4.850103 46 H 4.531406 5.076882 6.086002 4.612367 3.697330 47 H 8.283446 8.680575 10.363710 8.624430 6.868946 48 H 7.015916 7.390600 8.451738 6.966283 6.128703 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.608004 6.747342 0.000000 19 C 1.385567 2.785569 7.971575 0.000000 20 C 2.760828 1.391666 8.091354 2.427624 0.000000 21 C 3.417173 4.103851 6.807909 4.130246 4.723744 22 C 6.633724 7.237390 1.373183 7.994909 8.514921 23 C 2.370803 2.388325 8.606406 1.388920 1.387978 24 C 7.865172 7.703644 1.467805 9.218414 9.079859 25 C 4.582541 4.099713 7.261307 5.181079 4.747042 26 C 9.092619 9.071437 2.508776 10.460342 10.444087 27 C 8.030609 7.448693 2.476563 9.331263 8.825805 28 C 10.275579 10.049377 3.777757 11.633861 11.432988 29 C 9.344947 8.606027 3.756578 10.625790 9.969507 30 C 10.392763 9.845532 4.267536 11.713229 11.222276 31 C 11.731326 11.053831 5.696823 13.035233 12.418188 32 H 2.754052 3.835827 4.316414 3.981582 4.806947 33 H 4.122583 4.470538 3.576241 5.447885 5.721541 34 H 2.914146 4.171972 4.665187 4.198051 5.169110 35 H 4.575875 3.812370 4.067582 5.600016 4.977775 36 H 3.399718 2.967738 5.339081 4.184371 3.826415 37 H 4.577048 4.602287 4.331046 5.543163 5.560878 38 H 3.984034 2.882572 4.847219 5.034256 4.194014 39 H 3.353124 1.084445 6.519969 3.869930 2.151205 40 H 2.154534 3.869318 8.638089 1.083792 3.413615 41 H 3.845287 2.167312 8.855225 3.403045 1.084565 42 H 3.320407 4.597851 7.070803 3.958636 5.097511 43 H 7.550599 8.273163 2.218366 8.902960 9.538850 44 H 5.463947 4.625823 7.983109 5.940666 5.159626 45 H 9.235532 9.481418 2.741140 10.607381 10.829531 46 H 7.247106 6.471932 2.660819 8.502554 7.838276 47 H 11.219632 11.088378 4.657048 12.587220 12.470975 48 H 9.670110 8.673522 4.626602 10.893254 10.000721 21 22 23 24 25 21 C 0.000000 22 C 6.829431 0.000000 23 C 4.713199 8.822868 0.000000 24 C 7.815496 2.537919 9.737223 0.000000 25 C 2.086972 7.640469 5.231016 7.968366 0.000000 26 C 8.917572 3.035366 11.051385 1.402877 9.143525 27 C 7.919694 3.766435 9.657664 1.403077 7.714549 28 C 9.954448 4.416508 12.138673 2.424502 9.966910 29 C 9.068152 4.950281 10.879330 2.424609 8.669290 30 C 10.025706 5.215754 12.064665 2.800011 9.754488 31 C 11.255712 6.621428 13.323854 4.229328 10.833324 32 H 4.794837 4.236005 4.840834 5.688539 5.922407 33 H 3.252642 3.763323 6.105229 4.577713 3.887590 34 H 2.649060 4.456861 5.153438 5.924548 4.131685 35 H 6.297648 4.863583 5.741066 4.854737 6.446508 36 H 5.964934 5.804039 4.338217 6.371777 6.410822 37 H 6.875229 4.702628 5.954674 5.379243 7.495099 38 H 3.676766 5.577997 5.087410 5.513425 3.139383 39 H 4.575474 7.201766 3.376996 7.304213 4.136897 40 H 4.611793 8.511853 2.163332 9.949862 5.906653 41 H 5.541854 9.383760 2.145451 9.744804 5.234367 42 H 1.080808 6.889372 4.799843 8.197990 3.146937 43 H 7.558624 1.081069 9.793965 2.946647 8.433474 44 H 3.131877 8.475289 5.779018 8.553530 1.081059 45 H 9.109970 2.745807 11.316198 2.163446 9.561161 46 H 7.254116 4.022265 8.733381 2.146481 6.938908 47 H 10.843018 5.084528 13.140601 3.409980 10.914761 48 H 9.361574 5.891436 11.013604 3.410166 8.730303 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812779 6.127527 8.077196 7.505798 8.383890 33 H 5.690351 4.832258 6.773213 6.067680 6.938452 34 H 6.973481 6.357943 8.186624 7.667471 8.495901 35 H 6.174794 4.652522 7.111883 5.832390 6.968697 36 H 7.656760 6.333028 8.709093 7.565811 8.673093 37 H 6.516019 5.584893 7.613669 6.829601 7.754253 38 H 6.856341 5.121017 7.694582 6.191393 7.408943 39 H 8.699051 6.870080 9.567964 7.933635 9.231414 40 H 11.135151 10.169985 12.358032 11.492390 12.525614 41 H 11.131704 9.360046 12.045595 10.422521 11.726630 42 H 9.235089 8.464955 10.355059 9.672317 10.556968 43 H 2.934249 4.309065 4.265955 5.311101 5.296442 44 H 9.730995 8.148974 10.445590 8.983986 10.106408 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782890 0.000000 33 H 8.250202 3.316137 0.000000 34 H 9.856673 2.586993 1.779317 0.000000 35 H 8.208798 3.061827 4.260706 4.715318 0.000000 36 H 9.947934 2.505960 4.735150 4.531401 1.776323 37 H 9.061573 2.488039 4.899696 4.856963 1.774671 38 H 8.570480 4.032744 2.550162 3.470680 3.470068 39 H 10.370778 4.283734 4.506151 4.628510 3.475022 40 H 13.874490 4.519470 6.127197 4.670321 6.485301 41 H 12.857254 5.782262 6.574383 6.174249 5.530583 42 H 11.835479 4.719759 3.649622 2.548346 6.702751 43 H 6.631408 5.175815 4.582204 5.222809 5.926084 44 H 11.089870 6.855889 4.776311 5.183148 7.044050 45 H 4.584500 6.847600 5.920737 7.007396 6.632522 46 H 4.601719 5.549499 4.321361 5.839658 3.811104 47 H 2.670963 8.961076 7.676679 9.038059 8.127296 48 H 2.672963 8.032906 6.545658 8.189711 6.060247 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967130 4.812268 0.000000 39 H 3.088296 4.639647 2.414602 0.000000 40 H 5.007006 6.211937 6.009316 4.953640 0.000000 41 H 4.482176 6.253602 4.750742 2.505187 4.301125 42 H 6.199966 7.013014 4.499776 5.237934 4.202631 43 H 6.851015 5.680485 6.555421 8.257244 9.353671 44 H 7.085203 8.241500 3.659499 4.497576 6.696773 45 H 7.966011 6.713503 7.401201 9.220208 11.194688 46 H 5.503665 4.984894 4.189173 5.838888 9.392146 47 H 9.694868 8.521729 8.734344 10.631872 13.275127 48 H 7.812989 7.251654 6.267164 7.895845 11.816521 41 42 43 44 45 41 H 0.000000 42 H 6.004534 0.000000 43 H 10.426348 7.552409 0.000000 44 H 5.442962 4.163520 9.270919 0.000000 45 H 11.588502 9.305996 2.292161 10.230925 0.000000 46 H 8.328682 7.862836 4.770699 7.345338 4.296478 47 H 13.103755 11.198949 4.726708 11.402307 2.462742 48 H 10.348059 10.056370 6.330307 8.923158 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864512 0.0631484 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4973598965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4430116109 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000001 0.000001 -0.000002 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1881. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3019 2440. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2610. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3400 3138. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000282 -0.000000688 -0.000000452 2 9 0.000000184 -0.000000212 0.000000323 3 9 -0.000000282 0.000000892 0.000000777 4 8 -0.000000351 0.000000244 0.000000074 5 7 0.000000553 0.000000112 0.000001159 6 7 0.000000000 0.000000047 -0.000000400 7 7 0.000000138 0.000000273 0.000001025 8 7 0.000000364 0.000000126 0.000001409 9 7 -0.000000199 -0.000000247 -0.000000962 10 6 -0.000000070 0.000000147 0.000000137 11 6 -0.000000102 0.000000146 -0.000000335 12 6 0.000000094 -0.000000132 0.000000234 13 6 -0.000000044 0.000000303 0.000000350 14 6 -0.000000288 0.000000242 -0.000000482 15 6 0.000000216 -0.000000827 -0.000000512 16 6 0.000000025 0.000000164 0.000000410 17 6 -0.000000314 0.000000733 0.000000353 18 6 0.000000028 -0.000000510 -0.000000535 19 6 -0.000000085 0.000000341 0.000000472 20 6 -0.000000353 0.000000904 0.000000628 21 6 0.000000222 -0.000000353 0.000000917 22 6 0.000000290 -0.000000870 -0.000000728 23 6 -0.000000112 0.000000733 0.000000641 24 6 0.000000047 -0.000000438 -0.000000677 25 6 0.000000256 0.000000289 0.000001348 26 6 0.000000181 -0.000000769 -0.000000946 27 6 -0.000000149 -0.000000006 -0.000000577 28 6 -0.000000018 -0.000000686 -0.000000894 29 6 -0.000000199 -0.000000080 -0.000000638 30 6 -0.000000029 -0.000000329 -0.000000865 31 6 -0.000000051 -0.000000169 -0.000000917 32 1 -0.000000066 -0.000000165 -0.000000277 33 1 0.000000263 -0.000000258 0.000000248 34 1 0.000000364 -0.000000405 0.000000417 35 1 -0.000000361 0.000000461 -0.000000532 36 1 -0.000000385 0.000000486 -0.000000409 37 1 -0.000000328 0.000000187 -0.000000866 38 1 -0.000000003 0.000000408 0.000000567 39 1 -0.000000321 0.000000868 0.000000440 40 1 0.000000078 0.000000186 0.000000582 41 1 -0.000000454 0.000001206 0.000000693 42 1 0.000000486 -0.000000273 0.000001130 43 1 0.000000369 -0.000001067 -0.000000787 44 1 0.000000152 0.000000525 0.000001584 45 1 0.000000261 -0.000000997 -0.000001002 46 1 -0.000000172 0.000000099 -0.000000450 47 1 0.000000179 -0.000000885 -0.000001092 48 1 -0.000000296 0.000000242 -0.000000584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001584 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000042 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -3.55D-11 DEPred=-3.33D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-4.84842017D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960879D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 -0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 -0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86159 -0.00000 0.00000 0.00000 0.00000 1.86159 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87887 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 -0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88355 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17762 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09659 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00001 0.00001 -3.12071 D3 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84286 0.00000 0.00000 0.00002 0.00002 -2.84284 D6 -0.75879 0.00000 0.00000 0.00002 0.00002 -0.75877 D7 1.35408 0.00000 0.00000 0.00002 0.00002 1.35409 D8 3.00363 -0.00000 0.00000 -0.00002 -0.00002 3.00361 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01685 -0.00000 0.00000 -0.00002 -0.00002 -1.01687 D11 1.05960 -0.00000 0.00000 -0.00002 -0.00002 1.05958 D12 3.12966 -0.00000 0.00000 -0.00002 -0.00002 3.12965 D13 1.93621 -0.00000 0.00000 -0.00004 -0.00004 1.93617 D14 -2.27053 -0.00000 0.00000 -0.00004 -0.00004 -2.27057 D15 -0.20046 -0.00000 0.00000 -0.00004 -0.00004 -0.20051 D16 -0.02249 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99061 0.00000 0.00000 0.00002 0.00002 -2.99059 D19 0.15700 0.00000 0.00000 0.00002 0.00002 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12129 -0.00000 0.00000 -0.00001 -0.00001 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91613 0.00000 0.00000 0.00001 0.00001 -0.91612 D31 1.23791 0.00000 0.00000 0.00001 0.00001 1.23793 D32 -2.99484 0.00000 0.00000 0.00001 0.00001 -2.99482 D33 -2.98588 0.00000 0.00000 0.00001 0.00001 -2.98587 D34 -0.83184 -0.00000 0.00000 0.00001 0.00001 -0.83182 D35 1.21860 0.00000 0.00000 0.00001 0.00001 1.21861 D36 1.18898 0.00000 0.00000 0.00001 0.00001 1.18900 D37 -2.94016 0.00000 0.00000 0.00001 0.00001 -2.94014 D38 -0.88972 0.00000 0.00000 0.00001 0.00001 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21288 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08919 -0.00000 0.00000 -0.00001 -0.00001 0.08918 D50 1.16895 0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 0.00000 0.00000 -0.00001 -0.00001 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00001 -0.00001 2.19176 D54 1.11657 0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98085 0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13722 -0.00000 0.00000 0.00000 0.00000 3.13722 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88656 0.00000 0.00000 0.00002 0.00002 1.88658 D64 -1.23763 0.00000 0.00000 0.00003 0.00003 -1.23760 D65 -2.23448 0.00000 0.00000 0.00002 0.00002 -2.23445 D66 0.92452 0.00000 0.00000 0.00003 0.00003 0.92455 D67 -0.14734 -0.00000 0.00000 0.00002 0.00002 -0.14731 D68 3.01166 0.00000 0.00000 0.00003 0.00003 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12959 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95823 0.00000 0.00000 0.00001 0.00001 -2.95822 D90 0.18621 0.00000 0.00000 0.00001 0.00001 0.18623 D91 0.20052 0.00000 0.00000 0.00001 0.00001 0.20053 D92 -2.93822 0.00000 0.00000 0.00002 0.00002 -2.93820 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02616 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00000 0.00000 -3.11829 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 -0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 -0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.731119D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666353 2.622482 2 9 0 -3.555396 -0.966406 1.769298 3 9 0 -6.962341 -0.892098 -1.447323 4 8 0 -0.771059 0.250098 -1.225940 5 7 0 -2.107281 1.983594 0.748221 6 7 0 1.548475 -1.080832 0.259655 7 7 0 -1.831391 2.689219 -0.369671 8 7 0 -3.692629 3.487774 0.625268 9 7 0 8.589013 0.983243 -1.724627 10 6 0 -1.492578 -0.226757 -0.115885 11 6 0 -0.878227 -1.597561 0.293010 12 6 0 -1.353528 0.788750 1.046290 13 6 0 -2.971504 -0.419544 -0.464815 14 6 0 -0.803509 -2.546907 -0.904048 15 6 0 0.481440 -1.427276 0.908638 16 6 0 -3.932298 -0.775418 0.481629 17 6 0 -3.422680 -0.232979 -1.772408 18 6 0 2.645158 -0.978015 1.082926 19 6 0 -5.275448 -0.939925 0.183833 20 6 0 -4.760324 -0.388427 -2.123516 21 6 0 -3.225102 2.461879 1.316270 22 6 0 2.398284 -1.257593 2.404486 23 6 0 -5.667547 -0.739274 -1.133398 24 6 0 3.930253 -0.573915 0.500099 25 6 0 -2.810305 3.580029 -0.396370 26 6 0 5.129164 -0.655857 1.223951 27 6 0 3.962948 -0.088735 -0.816015 28 6 0 6.328586 -0.255216 0.657058 29 6 0 5.157633 0.313129 -1.393422 30 6 0 6.348403 0.233667 -0.657668 31 6 0 7.583531 0.646746 -1.246543 32 1 0 -1.543338 -2.020641 1.053520 33 1 0 -0.298599 1.051317 1.156139 34 1 0 -1.723734 0.385129 1.987494 35 1 0 -0.125571 -2.143526 -1.657498 36 1 0 -1.792204 -2.676844 -1.352161 37 1 0 -0.433345 -3.525594 -0.587628 38 1 0 -0.968631 1.203498 -1.299705 39 1 0 -2.689899 0.035167 -2.525501 40 1 0 -5.988763 -1.212157 0.953037 41 1 0 -5.102129 -0.241721 -3.142304 42 1 0 -3.647403 2.040621 2.217574 43 1 0 3.080204 -1.234554 3.243035 44 1 0 -2.879181 4.322341 -1.179261 45 1 0 5.130929 -1.048400 2.236111 46 1 0 3.033761 -0.031041 -1.373125 47 1 0 7.253809 -0.322626 1.220368 48 1 0 5.177842 0.690806 -2.410782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442745 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559715 4.266599 6.299651 0.000000 5 N 4.998821 3.441240 6.054885 2.947509 0.000000 6 N 2.562493 5.323684 8.682361 3.059184 4.795201 7 N 5.880290 4.572852 6.349317 2.794068 1.350446 8 N 7.090419 4.600800 5.845505 4.737625 2.188837 9 N 9.348664 12.786528 15.666474 9.401975 11.023901 10 C 3.819916 2.890711 5.668661 1.407197 2.451569 11 C 2.841854 3.121701 6.367329 2.394272 3.813458 12 C 3.595661 2.907152 6.364130 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422744 2.827262 14 C 3.952126 4.149415 6.400372 2.815654 4.995524 15 C 1.750866 4.153213 7.826037 2.989776 4.285002 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226161 3.619283 3.615152 2.750106 3.605141 18 C 2.538276 6.238438 9.935471 4.302286 5.609709 19 C 6.538954 2.339440 2.347033 4.867559 4.347733 20 C 7.382439 4.115813 2.357923 4.138550 4.572964 21 C 5.876639 3.473826 5.731804 4.168589 1.341998 22 C 1.713969 5.994544 10.128737 5.049541 5.792117 23 C 7.491777 3.597001 1.341043 4.996300 4.861069 24 C 3.977936 7.602621 11.069882 5.075484 6.561572 25 C 7.021417 5.090712 6.192240 3.991886 2.086369 26 C 4.708572 8.707205 12.385314 6.452546 7.717457 27 C 4.964608 7.998727 10.972961 4.763787 6.602201 28 C 6.082429 9.971759 13.471555 7.362472 8.728370 29 C 6.284087 9.357183 12.179871 5.931392 7.756033 30 C 6.762601 10.267208 13.381585 7.142124 8.748563 31 C 8.187966 11.652177 14.628423 8.364026 9.983891 32 H 2.799622 2.381622 6.073995 3.308868 4.055260 33 H 3.260596 3.879935 7.413524 2.557239 2.075300 34 H 3.274414 2.286753 6.393144 3.354398 2.058640 35 H 4.394227 4.989212 6.953537 2.516412 5.171825 36 H 4.824112 3.972147 5.470347 3.102525 5.121578 37 H 3.893252 4.674585 7.092402 3.844131 5.910813 38 H 5.154298 4.562742 6.351211 0.976446 2.469630 39 H 6.420030 4.494167 4.502894 2.327445 3.853968 40 H 6.955485 2.578363 2.609984 5.840425 5.031966 41 H 8.335922 5.200134 2.599296 4.761565 5.390485 42 H 5.764211 3.041649 5.746401 4.830851 2.129372 43 H 2.451574 6.802572 11.089159 6.083433 6.594738 44 H 7.967115 6.092792 6.628306 4.585796 3.127420 45 H 4.443003 8.699246 12.642757 6.964579 7.987396 46 H 4.885011 7.359804 10.033394 3.818031 5.915165 47 H 6.789381 10.842264 14.475490 8.408980 9.652543 48 H 7.107214 9.822874 12.280793 6.081735 8.045099 6 7 8 9 10 6 N 0.000000 7 N 5.102238 0.000000 8 N 6.962400 2.256502 0.000000 9 N 7.600457 10.645707 12.752781 0.000000 10 C 3.180956 2.946544 4.380329 10.280595 0.000000 11 C 2.481331 4.441189 5.821674 10.017986 1.556832 12 C 3.540586 2.417661 3.596302 10.323271 1.549594 13 C 4.625189 3.312600 4.120126 11.713262 1.531712 14 C 3.005896 5.362753 6.863178 10.067511 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527378 16 C 5.493762 4.140318 4.272340 12.835251 2.571047 17 C 5.436959 3.610972 4.434606 12.073204 2.543502 18 C 1.375158 5.966418 7.766613 6.859905 4.372917 19 C 6.825799 5.033744 4.722785 14.126714 3.861158 20 C 6.779372 4.596360 4.870393 13.425550 3.838605 21 C 6.037737 2.199207 1.322319 12.288479 3.504493 22 C 2.313810 6.415873 7.923595 7.771489 4.749073 23 C 7.357190 5.201340 4.986095 14.372408 4.327629 24 C 2.446966 6.678404 8.638363 5.392420 5.468734 25 C 6.415057 1.323830 1.353053 11.766563 4.038156 26 C 3.732533 7.885334 9.764842 4.832320 6.769546 27 C 2.823296 6.441321 8.571848 4.834790 5.501999 28 C 4.867138 8.735508 10.697465 3.509378 7.859317 29 C 4.207351 7.452538 9.616684 3.511854 6.793297 30 C 5.060503 8.545274 10.632848 2.592412 7.873151 31 C 6.455622 9.673745 11.778238 1.163095 9.187881 32 H 3.327578 4.928614 5.928363 10.927304 2.141985 33 H 2.959970 2.712982 4.211602 9.343077 2.162662 34 H 3.980178 3.297977 3.919007 10.976809 2.202735 35 H 2.758120 5.284292 7.046025 9.258788 2.814122 36 H 4.037988 5.455407 6.747175 11.013839 2.760630 37 H 3.259197 6.373848 7.828243 10.150139 3.496690 38 H 3.739731 1.953634 4.042723 9.569620 1.929140 39 H 5.192915 3.525426 4.780514 11.346986 2.703411 40 H 7.570204 5.852695 5.241090 14.983365 4.725387 41 H 7.517179 5.193807 5.485474 13.818745 4.710445 42 H 6.369778 3.226828 2.152147 12.899181 3.902474 43 H 3.357138 7.250614 8.661660 7.742304 5.762667 44 H 7.132243 2.102471 2.148144 11.956859 4.873165 45 H 4.091626 8.320685 10.051213 5.636786 7.076569 46 H 2.444199 5.663607 7.849839 5.658016 4.701777 47 H 5.835125 9.702593 11.605939 3.487271 8.848393 48 H 4.841718 7.568959 9.783961 3.491764 7.113577 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522154 0.000000 14 C 1.529637 3.902941 3.069007 0.000000 15 C 1.502228 2.880421 3.850289 2.488071 0.000000 16 C 3.168414 3.068472 1.394822 3.853258 4.482002 17 C 3.549969 3.642853 1.395767 3.601162 4.884312 18 C 3.663611 4.371761 5.852717 4.278177 2.216729 19 C 4.447466 4.371911 2.449428 4.874845 5.822767 20 C 4.729935 4.799967 2.439699 4.669318 6.144043 21 C 4.799368 2.524884 3.396936 5.990148 5.387963 22 C 3.912727 4.484228 6.145717 4.781235 2.437344 23 C 5.070393 5.069187 2.796047 5.194132 6.515620 24 C 4.920591 5.483932 6.970591 5.317220 3.576232 25 C 5.569166 3.463338 4.003406 6.467173 6.132841 26 C 6.151601 6.644075 8.278200 6.580354 4.721847 27 C 5.190709 5.701146 6.951216 5.363718 4.109381 28 C 7.339794 7.762489 9.368954 7.652169 5.968763 29 C 6.551823 6.969477 8.214742 6.629819 5.495021 30 C 7.515408 7.907675 9.344760 7.677378 6.295498 31 C 8.888671 9.227581 10.637520 8.981044 7.706235 32 H 1.095328 2.815805 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741755 1.088957 2.866750 4.219558 3.051481 35 H 2.160799 4.173318 3.534677 1.090872 2.732495 36 H 2.169515 4.237375 2.696949 1.093255 3.441234 37 H 2.165815 4.704252 4.013089 1.093147 2.734700 38 H 3.223484 2.413266 2.709761 3.774831 3.728331 39 H 3.727193 3.887347 2.128965 3.585343 4.897902 40 H 5.167374 5.049528 3.426717 5.667203 6.473931 41 H 5.610797 5.714736 3.426387 5.366732 6.999423 42 H 4.960711 2.863731 3.701954 6.235197 5.548601 43 H 4.950111 5.345785 7.143918 5.831277 3.498589 44 H 6.420019 4.446005 4.796294 7.181277 6.979340 45 H 6.339336 6.843901 8.563872 6.879221 4.850101 46 H 4.531406 5.076803 6.085982 4.612402 3.697331 47 H 8.283445 8.680536 10.363700 8.624439 6.868945 48 H 7.015917 7.390516 8.451716 6.966318 6.128703 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607990 6.747346 0.000000 19 C 1.385567 2.785570 7.971563 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417141 4.103807 6.807883 4.130207 4.723694 22 C 6.633712 7.237396 1.373183 7.994896 8.514924 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865154 7.703645 1.467805 9.218400 9.079862 25 C 4.582540 4.099698 7.261278 5.181076 4.747026 26 C 9.092603 9.071440 2.508776 10.460329 10.444091 27 C 8.030586 7.448690 2.476563 9.331247 8.825806 28 C 10.275560 10.049378 3.777757 11.633846 11.432991 29 C 9.344923 8.606023 3.756578 10.625772 9.969508 30 C 10.392740 9.845530 4.267535 11.713212 11.222278 31 C 11.731302 11.053828 5.696823 13.035215 12.418189 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122583 4.470535 3.576207 5.447885 5.721538 34 H 2.914148 4.171971 4.665150 4.198051 5.169108 35 H 4.575888 3.812390 4.067589 5.600034 4.977799 36 H 3.399736 2.967749 5.339087 4.184393 3.826432 37 H 4.577057 4.602297 4.331061 5.543175 5.560892 38 H 3.984041 2.882581 4.847206 5.034264 4.194023 39 H 3.353123 1.084445 6.519979 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413615 41 H 3.845287 2.167312 8.855234 3.403045 1.084565 42 H 3.320354 4.597795 7.070780 3.958572 5.097444 43 H 7.550586 8.273169 2.218366 8.902946 9.538851 44 H 5.463951 4.625815 7.983082 5.940670 5.159618 45 H 9.235519 9.481422 2.741140 10.607370 10.829534 46 H 7.247081 6.471927 2.660819 8.502537 7.838276 47 H 11.219615 11.088380 4.657047 12.587206 12.470978 48 H 9.670083 8.673516 4.626602 10.893235 10.000721 21 22 23 24 25 21 C 0.000000 22 C 6.829433 0.000000 23 C 4.713151 8.822863 0.000000 24 C 7.815451 2.537919 9.737218 0.000000 25 C 2.086972 7.640470 5.231006 7.968314 0.000000 26 C 8.917542 3.035367 11.051381 1.402877 9.143486 27 C 7.919616 3.766434 9.657658 1.403077 7.714459 28 C 9.954402 4.416508 12.138668 2.424502 9.966852 29 C 9.068064 4.950280 10.879324 2.424609 8.669185 30 C 10.025634 5.215753 12.064658 2.800011 9.754401 31 C 11.255632 6.621427 13.323848 4.229328 10.833225 32 H 4.794826 4.236005 4.840827 5.688540 5.922406 33 H 3.252652 3.763325 6.105227 4.577658 3.887587 34 H 2.649064 4.456843 5.153437 5.924498 4.131686 35 H 6.297630 4.863582 5.741089 4.854751 6.446497 36 H 5.964914 5.804038 4.338239 6.371789 6.410814 37 H 6.875214 4.702627 5.954689 5.379270 7.495092 38 H 3.676752 5.578003 5.087419 5.513398 3.139375 39 H 4.575432 7.201778 3.376996 7.304221 4.136876 40 H 4.611758 8.511835 2.163332 9.949843 5.906653 41 H 5.541802 9.383766 2.145451 9.744813 5.234347 42 H 1.080808 6.889375 4.799772 8.197950 3.146937 43 H 7.558632 1.081069 9.793958 2.946646 8.433479 44 H 3.131877 8.475290 5.779017 8.553476 1.081059 45 H 9.109963 2.745808 11.316194 2.163446 9.561146 46 H 7.254024 4.022264 8.733374 2.146481 6.938803 47 H 10.842981 5.084528 13.140596 3.409980 10.914713 48 H 9.361468 5.891435 11.013596 3.410165 8.730175 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812780 6.127528 8.077197 7.505799 8.383892 33 H 5.690312 4.832172 6.773160 6.067589 6.938377 34 H 6.973439 6.357874 8.186572 7.667397 8.495835 35 H 6.174799 4.652552 7.111894 5.832421 6.968719 36 H 7.656767 6.333051 8.709104 7.565836 8.673112 37 H 6.516035 5.584939 7.613694 6.829651 7.754292 38 H 6.856321 5.120966 7.694553 6.191336 7.408898 39 H 8.699060 6.870084 9.567972 7.933638 9.231419 40 H 11.135132 10.169964 12.358011 11.492367 12.525592 41 H 11.131714 9.360056 12.045605 10.422531 11.726640 42 H 9.235064 8.464884 10.355020 9.672237 10.556905 43 H 2.934250 4.309063 4.265954 5.311098 5.296440 44 H 9.730954 8.148881 10.445529 8.983876 10.106316 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250122 3.316147 0.000000 34 H 9.856602 2.587002 1.779317 0.000000 35 H 8.208822 3.061826 4.260694 4.715314 0.000000 36 H 9.947955 2.505960 4.735146 4.531409 1.776324 37 H 9.061616 2.488039 4.899693 4.856966 1.774671 38 H 8.570430 4.032744 2.550151 3.470675 3.470063 39 H 10.370782 4.283730 4.506146 4.628507 3.475041 40 H 13.874467 4.519463 6.127197 4.670322 6.485319 41 H 12.857265 5.782256 6.574379 6.174247 5.530610 42 H 11.835407 4.719742 3.649638 2.548351 6.702729 43 H 6.631406 5.175814 4.582210 5.222794 5.926082 44 H 11.089764 6.855889 4.776305 5.183149 7.044041 45 H 4.584501 6.847600 5.920720 7.007369 6.632517 46 H 4.601719 5.549500 4.321261 5.839582 3.811147 47 H 2.670963 8.961077 7.676634 9.038013 8.127302 48 H 2.672963 8.032907 6.545555 8.189629 6.060286 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812265 0.000000 39 H 3.088299 4.639656 2.414609 0.000000 40 H 5.007030 6.211949 6.009323 4.953640 0.000000 41 H 4.482192 6.253618 4.750751 2.505188 4.301126 42 H 6.199940 7.012994 4.499761 5.237883 4.202569 43 H 6.851013 5.680482 6.555429 8.257257 9.353650 44 H 7.085197 8.241494 3.659493 4.497561 6.696780 45 H 7.966009 6.713505 7.401194 9.220218 11.194671 46 H 5.503695 4.984951 4.189107 5.838890 9.392125 47 H 9.694875 8.521748 8.734320 10.631880 13.275107 48 H 7.813021 7.251713 6.267095 7.895845 11.816498 41 42 43 44 45 41 H 0.000000 42 H 6.004465 0.000000 43 H 10.426354 7.552420 0.000000 44 H 5.442950 4.163520 9.270925 0.000000 45 H 11.588510 9.305994 2.292166 10.230909 0.000000 46 H 8.328691 7.862752 4.770695 7.345230 4.296478 47 H 13.103766 11.198919 4.726709 11.402256 2.462743 48 H 10.348069 10.056273 6.330303 8.923021 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4996674785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4453190663 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000001 0.000001 0.000003 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2482 984. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000294 -0.000000907 -0.000000540 2 9 0.000000212 -0.000000222 0.000000314 3 9 -0.000000218 0.000000893 0.000000795 4 8 -0.000000071 0.000000459 0.000000244 5 7 0.000000114 0.000000003 0.000000732 6 7 -0.000000029 -0.000000368 -0.000000605 7 7 0.000000266 0.000000239 0.000001023 8 7 0.000000363 0.000000086 0.000001650 9 7 -0.000000096 -0.000000168 -0.000000977 10 6 0.000000033 0.000000104 0.000000171 11 6 -0.000000093 -0.000000087 -0.000000190 12 6 0.000000270 -0.000000261 0.000000501 13 6 -0.000000099 0.000000275 0.000000321 14 6 -0.000000304 0.000000318 -0.000000582 15 6 -0.000000109 0.000000046 -0.000000367 16 6 -0.000000003 0.000000159 0.000000243 17 6 -0.000000245 0.000000718 0.000000514 18 6 0.000000124 -0.000000455 -0.000000696 19 6 -0.000000032 0.000000328 0.000000563 20 6 -0.000000274 0.000000917 0.000000603 21 6 0.000000397 -0.000000061 0.000001192 22 6 0.000000182 -0.000000730 -0.000000600 23 6 -0.000000319 0.000000698 0.000000628 24 6 0.000000026 -0.000000444 -0.000000739 25 6 0.000000208 0.000000208 0.000001242 26 6 0.000000102 -0.000000716 -0.000000857 27 6 -0.000000104 -0.000000146 -0.000000554 28 6 0.000000180 -0.000000623 -0.000001032 29 6 -0.000000122 -0.000000004 -0.000000642 30 6 -0.000000039 -0.000000294 -0.000000831 31 6 -0.000000258 -0.000000366 -0.000000872 32 1 0.000000048 -0.000000157 -0.000000326 33 1 0.000000224 -0.000000307 0.000000330 34 1 0.000000367 -0.000000380 0.000000346 35 1 -0.000000409 0.000000405 -0.000000530 36 1 -0.000000383 0.000000481 -0.000000447 37 1 -0.000000349 0.000000162 -0.000000838 38 1 -0.000000057 0.000000417 0.000000423 39 1 -0.000000386 0.000000836 0.000000409 40 1 0.000000046 0.000000185 0.000000541 41 1 -0.000000468 0.000001198 0.000000682 42 1 0.000000519 -0.000000316 0.000001011 43 1 0.000000388 -0.000001121 -0.000000725 44 1 0.000000177 0.000000533 0.000001548 45 1 0.000000255 -0.000000983 -0.000001011 46 1 -0.000000195 0.000000118 -0.000000416 47 1 0.000000146 -0.000000877 -0.000001128 48 1 -0.000000280 0.000000207 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001650 RMS 0.000000543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000039 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 3.68D-11 DEPred=-2.73D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-2.52751269D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 -0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86159 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.91059 -0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00527 D2 -3.12071 0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D4 3.12487 -0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75877 -0.00000 0.00000 -0.00001 -0.00001 -0.75878 D7 1.35409 0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 -0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 0.00000 0.00000 0.00001 0.00001 -1.01686 D11 1.05958 0.00000 0.00000 0.00001 0.00001 1.05959 D12 3.12965 -0.00000 0.00000 0.00001 0.00001 3.12965 D13 1.93617 0.00000 0.00000 0.00001 0.00001 1.93618 D14 -2.27057 0.00000 0.00000 0.00001 0.00001 -2.27056 D15 -0.20051 0.00000 0.00000 0.00001 0.00001 -0.20049 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02249 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00001 -0.00001 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00001 -0.00001 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00001 -0.00001 -0.91612 D31 1.23793 -0.00000 0.00000 -0.00001 -0.00001 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00001 -0.00001 -2.99483 D33 -2.98587 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18899 D37 -2.94014 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04855 D58 3.13722 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00001 -0.00001 1.88657 D64 -1.23760 -0.00000 0.00000 -0.00001 -0.00001 -1.23762 D65 -2.23445 0.00000 0.00000 -0.00001 -0.00001 -2.23446 D66 0.92455 -0.00000 0.00000 -0.00001 -0.00001 0.92454 D67 -0.14731 0.00000 0.00000 -0.00001 -0.00001 -0.14732 D68 3.01169 -0.00000 0.00000 -0.00001 -0.00001 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12959 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 -0.00000 -0.00000 -3.12476 D87 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D89 -2.95822 -0.00000 0.00000 -0.00001 -0.00001 -2.95824 D90 0.18623 -0.00000 0.00000 -0.00001 -0.00001 0.18621 D91 0.20053 -0.00000 0.00000 -0.00002 -0.00002 0.20052 D92 -2.93820 -0.00000 0.00000 -0.00002 -0.00002 -2.93822 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00000 -0.00000 0.02615 D103 0.00902 -0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11829 0.00000 0.00000 -0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12314 -0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 -0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.220772D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666333 2.622483 2 9 0 -3.555401 -0.966417 1.769290 3 9 0 -6.962334 -0.892118 -1.447344 4 8 0 -0.771058 0.250117 -1.225930 5 7 0 -2.107298 1.983596 0.748235 6 7 0 1.548479 -1.080825 0.259654 7 7 0 -1.831414 2.689225 -0.369656 8 7 0 -3.692647 3.487776 0.625296 9 7 0 8.589028 0.983198 -1.724642 10 6 0 -1.492580 -0.226748 -0.115881 11 6 0 -0.878224 -1.597550 0.293010 12 6 0 -1.353539 0.788754 1.046300 13 6 0 -2.971504 -0.419541 -0.464818 14 6 0 -0.803502 -2.546892 -0.904052 15 6 0 0.481442 -1.427261 0.908638 16 6 0 -3.932299 -0.775426 0.481620 17 6 0 -3.422676 -0.232974 -1.772412 18 6 0 2.645161 -0.978004 1.082926 19 6 0 -5.275447 -0.939940 0.183818 20 6 0 -4.760318 -0.388429 -2.123526 21 6 0 -3.225115 2.461879 1.316292 22 6 0 2.398284 -1.257572 2.404487 23 6 0 -5.667542 -0.739286 -1.133413 24 6 0 3.930257 -0.573913 0.500097 25 6 0 -2.810329 3.580034 -0.396347 26 6 0 5.129165 -0.655838 1.223956 27 6 0 3.962958 -0.088761 -0.816027 28 6 0 6.328590 -0.255209 0.657060 29 6 0 5.157646 0.313092 -1.393437 30 6 0 6.348412 0.233645 -0.657676 31 6 0 7.583543 0.646711 -1.246555 32 1 0 -1.543334 -2.020635 1.053517 33 1 0 -0.298612 1.051326 1.156153 34 1 0 -1.723745 0.385126 1.987501 35 1 0 -0.125565 -2.143507 -1.657500 36 1 0 -1.792197 -2.676831 -1.352166 37 1 0 -0.433336 -3.525579 -0.587635 38 1 0 -0.968638 1.203516 -1.299694 39 1 0 -2.689894 0.035180 -2.525501 40 1 0 -5.988764 -1.212181 0.953018 41 1 0 -5.102119 -0.241721 -3.142315 42 1 0 -3.647411 2.040617 2.217597 43 1 0 3.080203 -1.234532 3.243037 44 1 0 -2.879210 4.322348 -1.179235 45 1 0 5.130927 -1.048358 2.236125 46 1 0 3.033774 -0.031079 -1.373143 47 1 0 7.253811 -0.322606 1.220375 48 1 0 5.177859 0.690746 -2.410805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559707 4.266599 6.299653 0.000000 5 N 4.998812 3.441240 6.054888 2.947510 0.000000 6 N 2.562494 5.323690 8.682361 3.059186 4.795215 7 N 5.880281 4.572848 6.349313 2.794067 1.350446 8 N 7.090409 4.600803 5.845524 4.737632 2.188836 9 N 9.348665 12.786544 15.666479 9.401985 11.023942 10 C 3.819911 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121699 6.367327 2.394272 3.813458 12 C 3.595653 2.907152 6.364132 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952129 4.149411 6.400364 2.815656 4.995524 15 C 1.750866 4.153215 7.826035 2.989772 4.285003 16 C 5.223333 1.355221 3.593832 3.736430 3.318722 17 C 6.226159 3.619283 3.615152 2.750108 3.605144 18 C 2.538276 6.238445 9.935472 4.302285 5.609720 19 C 6.538955 2.339440 2.347033 4.867560 4.347735 20 C 7.382438 4.115813 2.357923 4.138552 4.572967 21 C 5.876629 3.473832 5.731822 4.168595 1.341998 22 C 1.713969 5.994548 10.128738 5.049534 5.792116 23 C 7.491777 3.597001 1.341043 4.996302 4.861072 24 C 3.977937 7.602630 11.069884 5.075487 6.561593 25 C 7.021408 5.090710 6.192244 3.991889 2.086369 26 C 4.708572 8.707212 12.385315 6.452545 7.717468 27 C 4.964609 7.998741 10.972965 4.763798 6.602241 28 C 6.082430 9.971768 13.471557 7.362474 8.728389 29 C 6.284088 9.357198 12.179875 5.931404 7.756078 30 C 6.762601 10.267221 13.381588 7.142132 8.748597 31 C 8.187967 11.652192 14.628426 8.364035 9.983929 32 H 2.799623 2.381621 6.073995 3.308868 4.055258 33 H 3.260585 3.879935 7.413526 2.557237 2.075300 34 H 3.274407 2.286755 6.393147 3.354397 2.058640 35 H 4.394229 4.989209 6.953528 2.516416 5.171828 36 H 4.824115 3.972140 5.470337 3.102529 5.121577 37 H 3.893258 4.674580 7.092393 3.844133 5.910813 38 H 5.154291 4.562742 6.351211 0.976446 2.469632 39 H 6.420027 4.494167 4.502894 2.327448 3.853971 40 H 6.955487 2.578363 2.609984 5.840427 5.031968 41 H 8.335920 5.200134 2.599296 4.761567 5.390489 42 H 5.764200 3.041661 5.746428 4.830857 2.129372 43 H 2.451573 6.802577 11.089160 6.083426 6.594736 44 H 7.967107 6.092789 6.628306 4.585798 3.127419 45 H 4.443003 8.699249 12.642758 6.964574 7.987394 46 H 4.885013 7.359821 10.033398 3.818048 5.915216 47 H 6.789380 10.842272 14.475491 8.408980 9.652556 48 H 7.107216 9.822892 12.280798 6.081751 8.045154 6 7 8 9 10 6 N 0.000000 7 N 5.102252 0.000000 8 N 6.962414 2.256502 0.000000 9 N 7.600457 10.645756 12.752829 0.000000 10 C 3.180961 2.946542 4.380334 10.280608 0.000000 11 C 2.481331 4.441187 5.821678 10.017986 1.556832 12 C 3.540599 2.417661 3.596303 10.323302 1.549594 13 C 4.625192 3.312595 4.120136 11.713271 1.531712 14 C 3.005891 5.362752 6.863184 10.067498 2.545410 15 C 1.296058 4.891707 6.454525 8.858748 2.527377 16 C 5.493766 4.140314 4.272349 12.835263 2.571047 17 C 5.436959 3.610968 4.434621 12.073209 2.543502 18 C 1.375158 5.966430 7.766623 6.859905 4.372920 19 C 6.825801 5.033740 4.722798 14.126724 3.861158 20 C 6.779371 4.596357 4.870411 13.425554 3.838605 21 C 6.037750 2.199207 1.322319 12.288521 3.504499 22 C 2.313810 6.415873 7.923591 7.771491 4.749071 23 C 7.357190 5.201336 4.986112 14.372414 4.327629 24 C 2.446966 6.678428 8.638384 5.392421 5.468740 25 C 6.415071 1.323830 1.353053 11.766616 4.038157 26 C 3.732534 7.885348 9.764851 4.832320 6.769549 27 C 2.823294 6.441366 8.571892 4.834790 5.502013 28 C 4.867139 8.735531 10.697483 3.509377 7.859323 29 C 4.207350 7.452589 9.616735 3.511855 6.793311 30 C 5.060503 8.545314 10.632886 2.592412 7.873161 31 C 6.455621 9.673791 11.778283 1.163095 9.187892 32 H 3.327577 4.928610 5.928365 10.927302 2.141985 33 H 2.959986 2.712985 4.211600 9.343113 2.162661 34 H 3.980190 3.297977 3.919006 10.976838 2.202735 35 H 2.758114 5.284294 7.046033 9.258775 2.814123 36 H 4.037984 5.455403 6.747181 11.013826 2.760630 37 H 3.259189 6.373847 7.828248 10.150118 3.496690 38 H 3.739740 1.953634 4.042729 9.569644 1.929140 39 H 5.192914 3.525424 4.780529 11.346990 2.703412 40 H 7.570207 5.852691 5.241101 14.983376 4.725388 41 H 7.517177 5.193804 5.485494 13.818746 4.710446 42 H 6.369789 3.226828 2.152147 12.899218 3.902481 43 H 3.357138 7.250614 8.661655 7.742306 5.762665 44 H 7.132258 2.102471 2.148145 11.956917 4.873165 45 H 4.091629 8.320686 10.051206 5.636786 7.076569 46 H 2.444196 5.663664 7.849894 5.658017 4.701795 47 H 5.835126 9.702610 11.605950 3.487270 8.848397 48 H 4.841717 7.569023 9.784026 3.491764 7.113595 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069004 0.000000 15 C 1.502228 2.880422 3.850288 2.488071 0.000000 16 C 3.168412 3.068473 1.394822 3.853252 4.482002 17 C 3.549968 3.642855 1.395766 3.601158 4.884310 18 C 3.663611 4.371770 5.852719 4.278173 2.216729 19 C 4.447464 4.371912 2.449428 4.874838 5.822767 20 C 4.729933 4.799968 2.439699 4.669312 6.144041 21 C 4.799372 2.524884 3.396948 5.990153 5.387964 22 C 3.912726 4.484228 6.145717 4.781235 2.437343 23 C 5.070391 5.069189 2.796047 5.194125 6.515619 24 C 4.920591 5.483949 6.970596 5.317214 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132842 26 C 6.151602 6.644085 8.278203 6.580353 4.721848 27 C 5.190708 5.701178 6.951225 5.363702 4.109380 28 C 7.339795 7.762505 9.368958 7.652165 5.968764 29 C 6.551822 6.969512 8.214752 6.629803 5.495021 30 C 7.515408 7.907701 9.344768 7.677367 6.295498 31 C 8.888671 9.227610 10.637529 8.981032 7.706235 32 H 1.095328 2.815802 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176905 2.610200 34 H 2.741754 1.088957 2.866751 4.219557 3.051483 35 H 2.160799 4.173321 3.534674 1.090872 2.732495 36 H 2.169515 4.237374 2.696945 1.093255 3.441234 37 H 2.165815 4.704252 4.013086 1.093147 2.734700 38 H 3.223484 2.413268 2.709761 3.774833 3.728331 39 H 3.727192 3.887349 2.128965 3.585341 4.897899 40 H 5.167372 5.049530 3.426718 5.667196 6.473932 41 H 5.610795 5.714738 3.426387 5.366726 6.999420 42 H 4.960716 2.863730 3.701970 6.235203 5.548602 43 H 4.950110 5.345784 7.143918 5.831278 3.498589 44 H 6.420019 4.446006 4.796292 7.181278 6.979341 45 H 6.339338 6.843900 8.563872 6.879227 4.850103 46 H 4.531404 5.076844 6.085994 4.612380 3.697330 47 H 8.283446 8.680547 10.363703 8.624438 6.868946 48 H 7.015915 7.390558 8.451729 6.966297 6.128703 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607994 6.747345 0.000000 19 C 1.385567 2.785570 7.971566 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417152 4.103822 6.807892 4.130222 4.723711 22 C 6.633714 7.237393 1.373183 7.994898 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865160 7.703646 1.467805 9.218405 9.079862 25 C 4.582540 4.099701 7.261290 5.181077 4.747030 26 C 9.092607 9.071440 2.508776 10.460332 10.444090 27 C 8.030597 7.448695 2.476563 9.331255 8.825809 28 C 10.275566 10.049379 3.777757 11.633851 11.432991 29 C 9.344935 8.606028 3.756578 10.625782 9.969511 30 C 10.392750 9.845534 4.267536 11.713220 11.222280 31 C 11.731312 11.053833 5.696823 13.035223 12.418192 32 H 2.754045 3.835823 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576219 5.447886 5.721539 34 H 2.914150 4.171973 4.665161 4.198054 5.169111 35 H 4.575883 3.812386 4.067585 5.600027 4.977792 36 H 3.399728 2.967745 5.339085 4.184384 3.826425 37 H 4.577051 4.602293 4.331057 5.543167 5.560886 38 H 3.984040 2.882580 4.847210 5.034264 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151205 40 H 2.154534 3.869318 8.638077 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320373 4.597814 7.070787 3.958596 5.097467 43 H 7.550589 8.273166 2.218366 8.902948 9.538850 44 H 5.463949 4.625815 7.983093 5.940669 5.159619 45 H 9.235521 9.481421 2.741140 10.607372 10.829533 46 H 7.247094 6.471933 2.660819 8.502547 7.838280 47 H 11.219620 11.088380 4.657048 12.587210 12.470978 48 H 9.670097 8.673523 4.626602 10.893246 10.000725 21 22 23 24 25 21 C 0.000000 22 C 6.829429 0.000000 23 C 4.713169 8.822863 0.000000 24 C 7.815469 2.537919 9.737221 0.000000 25 C 2.086972 7.640468 5.231009 7.968337 0.000000 26 C 8.917549 3.035367 11.051382 1.402877 9.143498 27 C 7.919656 3.766435 9.657663 1.403077 7.714506 28 C 9.954418 4.416508 12.138671 2.424502 9.966875 29 C 9.068109 4.950282 10.879329 2.424609 8.669240 30 C 10.025667 5.215754 12.064663 2.800011 9.754443 31 C 11.255670 6.621428 13.323853 4.229328 10.833273 32 H 4.794827 4.236005 4.840828 5.688540 5.922404 33 H 3.252649 3.763323 6.105229 4.577679 3.887588 34 H 2.649063 4.456844 5.153440 5.924515 4.131686 35 H 6.297637 4.863582 5.741082 4.854744 6.446502 36 H 5.964920 5.804039 4.338230 6.371783 6.410814 37 H 6.875218 4.702629 5.954681 5.379260 7.495093 38 H 3.676758 5.577999 5.087419 5.513409 3.139379 39 H 4.575446 7.201774 3.376996 7.304221 4.136881 40 H 4.611772 8.511839 2.163332 9.949850 5.906653 41 H 5.541820 9.383764 2.145451 9.744811 5.234353 42 H 1.080808 6.889370 4.799798 8.197966 3.146937 43 H 7.558627 1.081069 9.793959 2.946647 8.433477 44 H 3.131877 8.475289 5.779017 8.553501 1.081059 45 H 9.109956 2.745807 11.316194 2.163446 9.561144 46 H 7.254074 4.022265 8.733381 2.146481 6.938862 47 H 10.842991 5.084528 13.140598 3.409980 10.914729 48 H 9.361525 5.891437 11.013603 3.410165 8.730245 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812780 6.127527 8.077197 7.505797 8.383891 33 H 5.690322 4.832212 6.773178 6.067631 6.938408 34 H 6.973449 6.357903 8.186587 7.667429 8.495860 35 H 6.174799 4.652535 7.111890 5.832402 6.968707 36 H 7.656766 6.333037 8.709100 7.565821 8.673102 37 H 6.516034 5.584916 7.613687 6.829625 7.754275 38 H 6.856326 5.120991 7.694563 6.191364 7.408918 39 H 8.699059 6.870088 9.567971 7.933642 9.231421 40 H 11.135137 10.169974 12.358018 11.492378 12.525601 41 H 11.131712 9.360056 12.045603 10.422532 11.726640 42 H 9.235069 8.464919 10.355033 9.672277 10.556933 43 H 2.934249 4.309066 4.265955 5.311101 5.296442 44 H 9.730968 8.148930 10.445553 8.983934 10.106361 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250156 3.316144 0.000000 34 H 9.856630 2.586999 1.779317 0.000000 35 H 8.208809 3.061827 4.260698 4.715315 0.000000 36 H 9.947944 2.505960 4.735147 4.531406 1.776323 37 H 9.061596 2.488038 4.899694 4.856964 1.774671 38 H 8.570452 4.032744 2.550153 3.470677 3.470066 39 H 10.370785 4.283731 4.506147 4.628509 3.475038 40 H 13.874477 4.519463 6.127198 4.670324 6.485312 41 H 12.857264 5.782257 6.574380 6.174250 5.530602 42 H 11.835441 4.719745 3.649633 2.548350 6.702736 43 H 6.631409 5.175814 4.582207 5.222795 5.926082 44 H 11.089816 6.855887 4.776307 5.183149 7.044046 45 H 4.584500 6.847602 5.920718 7.007369 6.632524 46 H 4.601719 5.549498 4.321311 5.839618 3.811120 47 H 2.670963 8.961077 7.676647 9.038024 8.127302 48 H 2.672963 8.032905 6.545605 8.189667 6.060261 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967127 4.812267 0.000000 39 H 3.088298 4.639654 2.414608 0.000000 40 H 5.007020 6.211940 6.009323 4.953640 0.000000 41 H 4.482185 6.253612 4.750750 2.505188 4.301125 42 H 6.199947 7.012999 4.499767 5.237900 4.202593 43 H 6.851014 5.680484 6.555425 8.257253 9.353654 44 H 7.085197 8.241496 3.659496 4.497564 6.696778 45 H 7.966015 6.713513 7.401192 9.220216 11.194674 46 H 5.503675 4.984918 4.189143 5.838895 9.392136 47 H 9.694875 8.521746 8.734327 10.631880 13.275113 48 H 7.813000 7.251680 6.267131 7.895851 11.816510 41 42 43 44 45 41 H 0.000000 42 H 6.004490 0.000000 43 H 10.426351 7.552412 0.000000 44 H 5.442952 4.163520 9.270923 0.000000 45 H 11.588508 9.305984 2.292161 10.230907 0.000000 46 H 8.328692 7.862797 4.770699 7.345291 4.296478 47 H 13.103764 11.198925 4.726708 11.402273 2.462742 48 H 10.348070 10.056324 6.330307 8.923097 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631487 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4987363829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4443880169 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1455. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3483 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1455. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 809 242. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000209 -0.000000530 -0.000000529 2 9 0.000000160 -0.000000190 0.000000188 3 9 -0.000000335 0.000000895 0.000000761 4 8 -0.000000229 0.000000299 0.000000135 5 7 0.000000429 -0.000000102 0.000000902 6 7 -0.000000095 -0.000000041 -0.000000405 7 7 0.000000001 0.000000125 0.000000971 8 7 0.000000298 0.000000124 0.000001211 9 7 -0.000000211 -0.000000223 -0.000000951 10 6 -0.000000051 0.000000163 0.000000226 11 6 -0.000000011 -0.000000039 -0.000000293 12 6 0.000000202 -0.000000160 0.000000367 13 6 -0.000000087 0.000000367 0.000000337 14 6 -0.000000323 0.000000276 -0.000000517 15 6 0.000000112 -0.000000592 -0.000000502 16 6 0.000000065 0.000000167 0.000000517 17 6 -0.000000243 0.000000713 0.000000432 18 6 0.000000095 -0.000000492 -0.000000568 19 6 -0.000000013 0.000000344 0.000000520 20 6 -0.000000372 0.000000900 0.000000567 21 6 0.000000444 -0.000000149 0.000001072 22 6 0.000000338 -0.000000992 -0.000000715 23 6 -0.000000104 0.000000722 0.000000658 24 6 0.000000017 -0.000000430 -0.000000688 25 6 0.000000274 0.000000488 0.000001538 26 6 0.000000182 -0.000000736 -0.000000910 27 6 -0.000000125 -0.000000064 -0.000000594 28 6 0.000000042 -0.000000695 -0.000000929 29 6 -0.000000194 -0.000000054 -0.000000653 30 6 -0.000000085 -0.000000333 -0.000000827 31 6 -0.000000015 -0.000000203 -0.000000939 32 1 0.000000003 -0.000000179 -0.000000294 33 1 0.000000272 -0.000000297 0.000000334 34 1 0.000000305 -0.000000410 0.000000373 35 1 -0.000000376 0.000000446 -0.000000539 36 1 -0.000000385 0.000000478 -0.000000425 37 1 -0.000000338 0.000000184 -0.000000859 38 1 -0.000000105 0.000000387 0.000000500 39 1 -0.000000313 0.000000874 0.000000399 40 1 0.000000066 0.000000192 0.000000573 41 1 -0.000000455 0.000001205 0.000000684 42 1 0.000000450 -0.000000332 0.000001141 43 1 0.000000397 -0.000001090 -0.000000760 44 1 0.000000158 0.000000487 0.000001596 45 1 0.000000253 -0.000001000 -0.000000993 46 1 -0.000000184 0.000000131 -0.000000438 47 1 0.000000167 -0.000000888 -0.000001106 48 1 -0.000000291 0.000000253 -0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001596 RMS 0.000000544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000040 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= -1.59D-11 DEPred=-6.22D-12 R= 2.56D+00 Trust test= 2.56D+00 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-3.26046131D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 -0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 -0.00000 -0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00001 -0.00001 0.00526 D2 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00481 0.00000 0.00000 0.00001 0.00001 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75877 D7 1.35409 -0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 0.00000 0.00000 -0.00000 -0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 -0.00001 -0.00001 -1.01687 D11 1.05959 -0.00000 0.00000 -0.00001 -0.00001 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93618 -0.00000 0.00000 -0.00001 -0.00001 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00001 -0.00001 -2.27057 D15 -0.20049 -0.00000 0.00000 -0.00001 -0.00001 -0.20050 D16 -0.02249 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 -0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00001 0.00001 -0.00411 D21 3.12128 0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18899 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04498 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23762 0.00000 0.00000 0.00001 0.00001 -1.23760 D65 -2.23446 -0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00001 0.00001 0.92455 D67 -0.14732 -0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01168 0.00000 0.00000 0.00001 0.00001 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12959 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00001 -0.00001 3.12871 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95824 0.00000 0.00000 0.00003 0.00003 -2.95821 D90 0.18621 0.00000 0.00000 0.00003 0.00003 0.18624 D91 0.20052 0.00000 0.00000 0.00003 0.00003 0.20055 D92 -2.93822 0.00000 0.00000 0.00003 0.00003 -2.93819 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 -0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12315 0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.697612D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666344 2.622485 2 9 0 -3.555397 -0.966405 1.769298 3 9 0 -6.962340 -0.892104 -1.447326 4 8 0 -0.771059 0.250098 -1.225939 5 7 0 -2.107283 1.983595 0.748220 6 7 0 1.548475 -1.080830 0.259656 7 7 0 -1.831394 2.689219 -0.369673 8 7 0 -3.692631 3.487776 0.625267 9 7 0 8.589014 0.983240 -1.724629 10 6 0 -1.492579 -0.226757 -0.115884 11 6 0 -0.878227 -1.597560 0.293013 12 6 0 -1.353529 0.788751 1.046291 13 6 0 -2.971504 -0.419545 -0.464815 14 6 0 -0.803508 -2.546907 -0.904045 15 6 0 0.481440 -1.427273 0.908640 16 6 0 -3.932298 -0.775419 0.481628 17 6 0 -3.422679 -0.232982 -1.772409 18 6 0 2.645159 -0.978013 1.082927 19 6 0 -5.275448 -0.939927 0.183831 20 6 0 -4.760323 -0.388431 -2.123518 21 6 0 -3.225103 2.461881 1.316269 22 6 0 2.398284 -1.257587 2.404487 23 6 0 -5.667546 -0.739278 -1.133400 24 6 0 3.930253 -0.573914 0.500099 25 6 0 -2.810306 3.580030 -0.396371 26 6 0 5.129166 -0.655869 1.223946 27 6 0 3.962946 -0.088723 -0.816011 28 6 0 6.328589 -0.255229 0.657053 29 6 0 5.157631 0.313140 -1.393418 30 6 0 6.348403 0.233665 -0.657669 31 6 0 7.583532 0.646743 -1.246544 32 1 0 -1.543338 -2.020639 1.053523 33 1 0 -0.298601 1.051319 1.156140 34 1 0 -1.723736 0.385131 1.987495 35 1 0 -0.125570 -2.143527 -1.657495 36 1 0 -1.792203 -2.676845 -1.352157 37 1 0 -0.433344 -3.525594 -0.587624 38 1 0 -0.968632 1.203498 -1.299705 39 1 0 -2.689897 0.035165 -2.525502 40 1 0 -5.988764 -1.212159 0.953034 41 1 0 -5.102127 -0.241726 -3.142306 42 1 0 -3.647405 2.040624 2.217574 43 1 0 3.080205 -1.234546 3.243036 44 1 0 -2.879182 4.322342 -1.179262 45 1 0 5.130933 -1.048422 2.236102 46 1 0 3.033758 -0.031019 -1.373118 47 1 0 7.253814 -0.322650 1.220359 48 1 0 5.177839 0.690826 -2.410775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559713 4.266599 6.299651 0.000000 5 N 4.998818 3.441240 6.054886 2.947509 0.000000 6 N 2.562494 5.323685 8.682360 3.059183 4.795202 7 N 5.880286 4.572851 6.349317 2.794068 1.350446 8 N 7.090415 4.600801 5.845510 4.737627 2.188837 9 N 9.348664 12.786530 15.666474 9.401976 11.023904 10 C 3.819914 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121701 6.367329 2.394272 3.813458 12 C 3.595658 2.907152 6.364130 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422744 2.827262 14 C 3.952127 4.149415 6.400370 2.815654 4.995524 15 C 1.750866 4.153214 7.826036 2.989775 4.285002 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750106 3.605142 18 C 2.538276 6.238440 9.935471 4.302285 5.609710 19 C 6.538954 2.339440 2.347034 4.867559 4.347733 20 C 7.382439 4.115813 2.357923 4.138550 4.572964 21 C 5.876635 3.473827 5.731807 4.168590 1.341998 22 C 1.713969 5.994546 10.128738 5.049539 5.792117 23 C 7.491777 3.597001 1.341043 4.996300 4.861070 24 C 3.977936 7.602623 11.069882 5.075484 6.561574 25 C 7.021413 5.090713 6.192243 3.991887 2.086369 26 C 4.708572 8.707208 12.385315 6.452547 7.717466 27 C 4.964608 7.998727 10.972960 4.763785 6.602197 28 C 6.082429 9.971762 13.471556 7.362473 8.728378 29 C 6.284086 9.357183 12.179870 5.931390 7.756031 30 C 6.762600 10.267210 13.381584 7.142125 8.748566 31 C 8.187966 11.652179 14.628422 8.364026 9.983894 32 H 2.799622 2.381623 6.073996 3.308868 4.055260 33 H 3.260592 3.879935 7.413524 2.557239 2.075300 34 H 3.274411 2.286753 6.393144 3.354398 2.058640 35 H 4.394228 4.989212 6.953535 2.516413 5.171826 36 H 4.824113 3.972146 5.470345 3.102525 5.121578 37 H 3.893254 4.674585 7.092400 3.844131 5.910813 38 H 5.154295 4.562742 6.351211 0.976446 2.469631 39 H 6.420029 4.494167 4.502894 2.327445 3.853968 40 H 6.955485 2.578363 2.609984 5.840425 5.031966 41 H 8.335921 5.200134 2.599296 4.761565 5.390486 42 H 5.764208 3.041650 5.746406 4.830852 2.129372 43 H 2.451574 6.802574 11.089160 6.083432 6.594738 44 H 7.967112 6.092792 6.628309 4.585797 3.127420 45 H 4.443004 8.699251 12.642758 6.964581 7.987408 46 H 4.885011 7.359802 10.033392 3.818026 5.915154 47 H 6.789381 10.842269 14.475491 8.408983 9.652555 48 H 7.107213 9.822873 12.280792 6.081732 8.045092 6 7 8 9 10 6 N 0.000000 7 N 5.102239 0.000000 8 N 6.962401 2.256502 0.000000 9 N 7.600458 10.645711 12.752784 0.000000 10 C 3.180956 2.946544 4.380330 10.280596 0.000000 11 C 2.481331 4.441188 5.821675 10.017986 1.556832 12 C 3.540587 2.417661 3.596303 10.323274 1.549594 13 C 4.625189 3.312600 4.120129 11.713262 1.531712 14 C 3.005895 5.362753 6.863179 10.067510 2.545410 15 C 1.296058 4.891706 6.454523 8.858748 2.527377 16 C 5.493763 4.140318 4.272342 12.835253 2.571047 17 C 5.436958 3.610971 4.434609 12.073203 2.543502 18 C 1.375158 5.966419 7.766614 6.859905 4.372917 19 C 6.825799 5.033744 4.722788 14.126715 3.861158 20 C 6.779371 4.596360 4.870397 13.425549 3.838605 21 C 6.037739 2.199206 1.322319 12.288482 3.504494 22 C 2.313810 6.415873 7.923594 7.771489 4.749073 23 C 7.357189 5.201340 4.986099 14.372408 4.327629 24 C 2.446966 6.678407 8.638365 5.392420 5.468734 25 C 6.415058 1.323830 1.353053 11.766567 4.038157 26 C 3.732532 7.885342 9.764851 4.832320 6.769548 27 C 2.823297 6.441316 8.571843 4.834790 5.501998 28 C 4.867138 8.735517 10.697474 3.509378 7.859319 29 C 4.207353 7.452535 9.616681 3.511854 6.793296 30 C 5.060503 8.545277 10.632852 2.592412 7.873152 31 C 6.455622 9.673749 11.778242 1.163095 9.187882 32 H 3.327578 4.928613 5.928364 10.927304 2.141985 33 H 2.959972 2.712982 4.211602 9.343081 2.162661 34 H 3.980180 3.297977 3.919007 10.976812 2.202735 35 H 2.758119 5.284293 7.046027 9.258788 2.814122 36 H 4.037987 5.455406 6.747176 11.013838 2.760630 37 H 3.259196 6.373848 7.828244 10.150138 3.496690 38 H 3.739731 1.953634 4.042724 9.569622 1.929140 39 H 5.192913 3.525426 4.780517 11.346985 2.703411 40 H 7.570204 5.852695 5.241092 14.983366 4.725387 41 H 7.517177 5.193807 5.485478 13.818744 4.710445 42 H 6.369779 3.226828 2.152147 12.899185 3.902475 43 H 3.357138 7.250614 8.661660 7.742302 5.762667 44 H 7.132244 2.102471 2.148144 11.956862 4.873166 45 H 4.091624 8.320698 10.051227 5.636787 7.076572 46 H 2.444201 5.663594 7.849826 5.658016 4.701774 47 H 5.835124 9.702605 11.605952 3.487271 8.848396 48 H 4.841720 7.568951 9.783952 3.491764 7.113576 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522154 0.000000 14 C 1.529637 3.902941 3.069007 0.000000 15 C 1.502228 2.880420 3.850288 2.488071 0.000000 16 C 3.168414 3.068472 1.394822 3.853257 4.482002 17 C 3.549968 3.642854 1.395767 3.601161 4.884311 18 C 3.663611 4.371762 5.852717 4.278176 2.216729 19 C 4.447466 4.371911 2.449428 4.874844 5.822767 20 C 4.729935 4.799967 2.439699 4.669316 6.144042 21 C 4.799369 2.524884 3.396939 5.990149 5.387963 22 C 3.912727 4.484229 6.145717 4.781235 2.437344 23 C 5.070393 5.069188 2.796047 5.194131 6.515619 24 C 4.920591 5.483935 6.970591 5.317219 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132840 26 C 6.151600 6.644082 8.278202 6.580349 4.721847 27 C 5.190711 5.701144 6.951214 5.363721 4.109382 28 C 7.339794 7.762496 9.368955 7.652165 5.968763 29 C 6.551825 6.969476 8.214741 6.629822 5.495022 30 C 7.515408 7.907678 9.344761 7.677377 6.295498 31 C 8.888672 9.227584 10.637521 8.981044 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741755 1.088957 2.866750 4.219558 3.051481 35 H 2.160799 4.173319 3.534676 1.090872 2.732495 36 H 2.169515 4.237375 2.696948 1.093255 3.441234 37 H 2.165815 4.704252 4.013088 1.093147 2.734700 38 H 3.223484 2.413267 2.709761 3.774831 3.728331 39 H 3.727192 3.887347 2.128965 3.585343 4.897901 40 H 5.167374 5.049528 3.426717 5.667202 6.473931 41 H 5.610796 5.714736 3.426387 5.366731 6.999422 42 H 4.960712 2.863731 3.701957 6.235198 5.548601 43 H 4.950111 5.345786 7.143919 5.831277 3.498589 44 H 6.420020 4.446006 4.796295 7.181278 6.979340 45 H 6.339333 6.843910 8.563873 6.879213 4.850100 46 H 4.531409 5.076796 6.085979 4.612411 3.697333 47 H 8.283444 8.680545 10.363702 8.624433 6.868945 48 H 7.015919 7.390512 8.451715 6.966324 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417143 4.103810 6.807885 4.130210 4.723697 22 C 6.633713 7.237395 1.373183 7.994897 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865155 7.703644 1.467805 9.218401 9.079861 25 C 4.582542 4.099700 7.261279 5.181078 4.747029 26 C 9.092605 9.071440 2.508776 10.460330 10.444090 27 C 8.030585 7.448689 2.476563 9.331246 8.825804 28 C 10.275562 10.049378 3.777756 11.633848 11.432991 29 C 9.344923 8.606021 3.756578 10.625772 9.969507 30 C 10.392741 9.845529 4.267535 11.713213 11.222277 31 C 11.731303 11.053828 5.696823 13.035215 12.418189 32 H 2.754046 3.835822 4.316415 3.981576 4.806941 33 H 4.122584 4.470535 3.576209 5.447885 5.721538 34 H 2.914148 4.171971 4.665152 4.198052 5.169109 35 H 4.575887 3.812389 4.067588 5.600033 4.977798 36 H 3.399735 2.967748 5.339087 4.184392 3.826430 37 H 4.577056 4.602296 4.331061 5.543174 5.560890 38 H 3.984041 2.882580 4.847206 5.034264 4.194023 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320357 4.597798 7.070781 3.958575 5.097447 43 H 7.550588 8.273168 2.218366 8.902947 9.538851 44 H 5.463953 4.625817 7.983082 5.940672 5.159621 45 H 9.235522 9.481422 2.741139 10.607372 10.829534 46 H 7.247079 6.471924 2.660820 8.502535 7.838274 47 H 11.219618 11.088381 4.657047 12.587208 12.470979 48 H 9.670082 8.673514 4.626602 10.893234 10.000719 21 22 23 24 25 21 C 0.000000 22 C 6.829433 0.000000 23 C 4.713155 8.822863 0.000000 24 C 7.815453 2.537918 9.737218 0.000000 25 C 2.086972 7.640469 5.231009 7.968316 0.000000 26 C 8.917550 3.035367 11.051381 1.402877 9.143494 27 C 7.919612 3.766433 9.657657 1.403077 7.714454 28 C 9.954410 4.416508 12.138669 2.424502 9.966861 29 C 9.068061 4.950279 10.879323 2.424609 8.669181 30 C 10.025637 5.215752 12.064658 2.800011 9.754404 31 C 11.255635 6.621427 13.323848 4.229328 10.833228 32 H 4.794826 4.236005 4.840828 5.688540 5.922407 33 H 3.252652 3.763324 6.105227 4.577661 3.887587 34 H 2.649064 4.456844 5.153437 5.924500 4.131687 35 H 6.297631 4.863582 5.741088 4.854750 6.446499 36 H 5.964915 5.804038 4.338237 6.371788 6.410815 37 H 6.875215 4.702627 5.954687 5.379269 7.495093 38 H 3.676753 5.578002 5.087419 5.513398 3.139376 39 H 4.575435 7.201777 3.376996 7.304220 4.136879 40 H 4.611761 8.511836 2.163332 9.949844 5.906655 41 H 5.541805 9.383766 2.145451 9.744811 5.234350 42 H 1.080808 6.889375 4.799776 8.197952 3.146937 43 H 7.558632 1.081069 9.793959 2.946645 8.433478 44 H 3.131877 8.475289 5.779020 8.553478 1.081059 45 H 9.109976 2.745810 11.316195 2.163446 9.561159 46 H 7.254013 4.022263 8.733372 2.146481 6.938790 47 H 10.842993 5.084529 13.140597 3.409980 10.914725 48 H 9.361460 5.891434 11.013595 3.410165 8.730166 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812778 6.127530 8.077196 7.505800 8.383892 33 H 5.690320 4.832169 6.773168 6.067588 6.938381 34 H 6.973446 6.357872 8.186579 7.667397 8.495838 35 H 6.174794 4.652556 7.111889 5.832424 6.968718 36 H 7.656762 6.333054 8.709100 7.565839 8.673111 37 H 6.516028 5.584945 7.613688 6.829655 7.754291 38 H 6.856325 5.120962 7.694557 6.191334 7.408899 39 H 8.699059 6.870082 9.567971 7.933636 9.231418 40 H 11.135134 10.169964 12.358014 11.492367 12.525593 41 H 11.131713 9.360054 12.045604 10.422530 11.726639 42 H 9.235072 8.464880 10.355029 9.672235 10.556908 43 H 2.934251 4.309060 4.265955 5.311096 5.296438 44 H 9.730963 8.148875 10.445538 8.983871 10.106319 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250126 3.316146 0.000000 34 H 9.856606 2.587002 1.779317 0.000000 35 H 8.208821 3.061827 4.260694 4.715315 0.000000 36 H 9.947955 2.505960 4.735146 4.531408 1.776324 37 H 9.061615 2.488038 4.899693 4.856965 1.774671 38 H 8.570432 4.032745 2.550151 3.470676 3.470063 39 H 10.370781 4.283730 4.506146 4.628507 3.475040 40 H 13.874468 4.519464 6.127197 4.670322 6.485318 41 H 12.857263 5.782257 6.574379 6.174248 5.530608 42 H 11.835410 4.719743 3.649637 2.548351 6.702730 43 H 6.631404 5.175815 4.582210 5.222795 5.926081 44 H 11.089767 6.855889 4.776305 5.183149 7.044043 45 H 4.584501 6.847597 5.920732 7.007379 6.632509 46 H 4.601719 5.549503 4.321252 5.839576 3.811156 47 H 2.670963 8.961076 7.676645 9.038022 8.127296 48 H 2.672963 8.032909 6.545551 8.189626 6.060292 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088299 4.639655 2.414608 0.000000 40 H 5.007028 6.211948 6.009323 4.953640 0.000000 41 H 4.482190 6.253617 4.750751 2.505188 4.301126 42 H 6.199941 7.012995 4.499762 5.237886 4.202573 43 H 6.851014 5.680482 6.555428 8.257255 9.353652 44 H 7.085198 8.241496 3.659494 4.497564 6.696782 45 H 7.966002 6.713493 7.401200 9.220218 11.194674 46 H 5.503702 4.984962 4.189098 5.838887 9.392123 47 H 9.694870 8.521740 8.734326 10.631880 13.275110 48 H 7.813026 7.251721 6.267090 7.895843 11.816497 41 42 43 44 45 41 H 0.000000 42 H 6.004469 0.000000 43 H 10.426353 7.552420 0.000000 44 H 5.442953 4.163520 9.270924 0.000000 45 H 11.588509 9.306007 2.292170 10.230922 0.000000 46 H 8.328688 7.862742 4.770693 7.345216 4.296478 47 H 13.103765 11.198931 4.726710 11.402269 2.462743 48 H 10.348067 10.056267 6.330301 8.923011 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4996168303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4452684179 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1434 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3127 590. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000352 -0.000001119 -0.000000545 2 9 0.000000227 -0.000000228 0.000000341 3 9 -0.000000182 0.000000893 0.000000812 4 8 -0.000000039 0.000000419 0.000000240 5 7 0.000000083 -0.000000048 0.000000828 6 7 0.000000082 -0.000000366 -0.000000581 7 7 0.000000456 0.000000393 0.000000979 8 7 0.000000583 0.000000084 0.000001733 9 7 -0.000000156 -0.000000197 -0.000000951 10 6 0.000000000 0.000000105 0.000000085 11 6 -0.000000122 0.000000001 -0.000000281 12 6 0.000000242 -0.000000211 0.000000441 13 6 -0.000000089 0.000000323 0.000000324 14 6 -0.000000294 0.000000288 -0.000000547 15 6 -0.000000041 0.000000075 -0.000000323 16 6 -0.000000056 0.000000131 0.000000296 17 6 -0.000000317 0.000000706 0.000000425 18 6 0.000000086 -0.000000570 -0.000000701 19 6 -0.000000035 0.000000336 0.000000531 20 6 -0.000000293 0.000000902 0.000000656 21 6 0.000000232 -0.000000037 0.000001152 22 6 0.000000175 -0.000000556 -0.000000610 23 6 -0.000000287 0.000000723 0.000000575 24 6 0.000000049 -0.000000467 -0.000000708 25 6 -0.000000038 0.000000098 0.000001183 26 6 0.000000051 -0.000000713 -0.000000879 27 6 -0.000000132 -0.000000154 -0.000000533 28 6 0.000000108 -0.000000692 -0.000000848 29 6 -0.000000268 -0.000000018 -0.000000701 30 6 -0.000000131 -0.000000329 -0.000000820 31 6 0.000000048 -0.000000233 -0.000001011 32 1 0.000000004 -0.000000174 -0.000000297 33 1 0.000000264 -0.000000283 0.000000332 34 1 0.000000334 -0.000000406 0.000000380 35 1 -0.000000396 0.000000430 -0.000000527 36 1 -0.000000392 0.000000486 -0.000000434 37 1 -0.000000346 0.000000169 -0.000000837 38 1 -0.000000086 0.000000419 0.000000461 39 1 -0.000000379 0.000000840 0.000000425 40 1 0.000000045 0.000000186 0.000000543 41 1 -0.000000458 0.000001197 0.000000702 42 1 0.000000530 -0.000000317 0.000001006 43 1 0.000000360 -0.000001097 -0.000000742 44 1 0.000000202 0.000000522 0.000001545 45 1 0.000000262 -0.000000959 -0.000001008 46 1 -0.000000183 0.000000099 -0.000000427 47 1 0.000000197 -0.000000863 -0.000001116 48 1 -0.000000256 0.000000211 -0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001733 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000053 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= -7.73D-12 DEPred=-8.70D-12 R= 8.89D-01 Trust test= 8.89D-01 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-6.89541331D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 -0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 -0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 -0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88478 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17762 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D1 0.00526 0.00000 0.00000 0.00001 0.00001 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00001 -0.00001 -0.00481 D4 3.12487 -0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84284 0.00000 0.00000 -0.00001 -0.00001 -2.84285 D6 -0.75877 -0.00000 0.00000 -0.00001 -0.00001 -0.75878 D7 1.35409 0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 0.00000 0.00000 0.00001 0.00001 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00001 0.00001 1.93618 D14 -2.27057 0.00000 0.00000 0.00001 0.00001 -2.27056 D15 -0.20050 0.00000 0.00000 0.00001 0.00001 -0.20049 D16 -0.02250 -0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00411 -0.00000 0.00000 -0.00001 -0.00001 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00322 0.00000 0.00000 0.00001 0.00001 -0.00321 D25 3.13082 -0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00001 -0.00001 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 -0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18899 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00000 -0.00000 1.88657 D64 -1.23760 -0.00000 0.00000 -0.00001 -0.00001 -1.23762 D65 -2.23446 0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92455 -0.00000 0.00000 -0.00001 -0.00001 0.92454 D67 -0.14732 0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01169 -0.00000 0.00000 -0.00001 -0.00001 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12959 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00001 0.00001 0.00369 D86 -3.12476 -0.00000 0.00000 -0.00001 -0.00001 -3.12476 D87 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95821 -0.00000 0.00000 -0.00005 -0.00005 -2.95826 D90 0.18624 -0.00000 0.00000 -0.00005 -0.00005 0.18619 D91 0.20055 -0.00000 0.00000 -0.00005 -0.00005 0.20049 D92 -2.93819 -0.00000 0.00000 -0.00006 -0.00006 -2.93825 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13129 D106 -0.00707 0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 -0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.149863D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666342 2.622479 2 9 0 -3.555400 -0.966422 1.769288 3 9 0 -6.962334 -0.892113 -1.447345 4 8 0 -0.771058 0.250122 -1.225929 5 7 0 -2.107298 1.983594 0.748241 6 7 0 1.548479 -1.080825 0.259653 7 7 0 -1.831414 2.689227 -0.369648 8 7 0 -3.692649 3.487773 0.625306 9 7 0 8.589029 0.983195 -1.724644 10 6 0 -1.492580 -0.226747 -0.115881 11 6 0 -0.878224 -1.597550 0.293006 12 6 0 -1.353539 0.788752 1.046303 13 6 0 -2.971504 -0.419539 -0.464819 14 6 0 -0.803501 -2.546889 -0.904059 15 6 0 0.481442 -1.427264 0.908635 16 6 0 -3.932299 -0.775427 0.481619 17 6 0 -3.422676 -0.232968 -1.772412 18 6 0 2.645161 -0.978006 1.082925 19 6 0 -5.275446 -0.939940 0.183817 20 6 0 -4.760318 -0.388422 -2.123526 21 6 0 -3.225116 2.461875 1.316299 22 6 0 2.398283 -1.257577 2.404485 23 6 0 -5.667542 -0.739282 -1.133414 24 6 0 3.930258 -0.573914 0.500097 25 6 0 -2.810331 3.580034 -0.396338 26 6 0 5.129162 -0.655811 1.223966 27 6 0 3.962963 -0.088790 -0.816037 28 6 0 6.328587 -0.255182 0.657069 29 6 0 5.157650 0.313062 -1.393448 30 6 0 6.348413 0.233642 -0.657678 31 6 0 7.583544 0.646708 -1.246557 32 1 0 -1.543334 -2.020637 1.053512 33 1 0 -0.298612 1.051324 1.156156 34 1 0 -1.723745 0.385122 1.987503 35 1 0 -0.125564 -2.143502 -1.657505 36 1 0 -1.792196 -2.676826 -1.352173 37 1 0 -0.433336 -3.525577 -0.587644 38 1 0 -0.968639 1.203520 -1.299690 39 1 0 -2.689894 0.035189 -2.525501 40 1 0 -5.988764 -1.212183 0.953015 41 1 0 -5.102120 -0.241711 -3.142314 42 1 0 -3.647412 2.040611 2.217603 43 1 0 3.080202 -1.234540 3.243036 44 1 0 -2.879213 4.322350 -1.179224 45 1 0 5.130921 -1.048307 2.236144 46 1 0 3.033782 -0.031128 -1.373160 47 1 0 7.253804 -0.322558 1.220393 48 1 0 5.177867 0.690694 -2.410825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559709 4.266599 6.299653 0.000000 5 N 4.998815 3.441240 6.054888 2.947510 0.000000 6 N 2.562493 5.323690 8.682361 3.059187 4.795216 7 N 5.880284 4.572848 6.349312 2.794067 1.350446 8 N 7.090411 4.600803 5.845522 4.737632 2.188836 9 N 9.348667 12.786544 15.666479 9.401986 11.023945 10 C 3.819912 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121699 6.367328 2.394272 3.813458 12 C 3.595655 2.907152 6.364132 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149411 6.400365 2.815656 4.995524 15 C 1.750865 4.153215 7.826036 2.989773 4.285004 16 C 5.223334 1.355221 3.593832 3.736431 3.318721 17 C 6.226159 3.619283 3.615152 2.750108 3.605143 18 C 2.538276 6.238445 9.935472 4.302285 5.609720 19 C 6.538955 2.339440 2.347033 4.867560 4.347734 20 C 7.382438 4.115813 2.357923 4.138552 4.572966 21 C 5.876631 3.473831 5.731820 4.168594 1.341998 22 C 1.713969 5.994547 10.128737 5.049534 5.792115 23 C 7.491778 3.597001 1.341043 4.996302 4.861072 24 C 3.977937 7.602630 11.069884 5.075487 6.561593 25 C 7.021410 5.090709 6.192240 3.991889 2.086369 26 C 4.708571 8.707208 12.385314 6.452542 7.717456 27 C 4.964611 7.998745 10.972967 4.763804 6.602258 28 C 6.082430 9.971765 13.471556 7.362471 8.728378 29 C 6.284089 9.357202 12.179876 5.931409 7.756094 30 C 6.762603 10.267222 13.381588 7.142132 8.748600 31 C 8.187969 11.652192 14.628427 8.364035 9.983933 32 H 2.799623 2.381620 6.073995 3.308868 4.055258 33 H 3.260588 3.879936 7.413526 2.557237 2.075300 34 H 3.274409 2.286755 6.393147 3.354397 2.058640 35 H 4.394228 4.989209 6.953530 2.516417 5.171828 36 H 4.824114 3.972140 5.470337 3.102528 5.121577 37 H 3.893257 4.674579 7.092393 3.844133 5.910813 38 H 5.154293 4.562741 6.351210 0.976446 2.469632 39 H 6.420027 4.494167 4.502894 2.327448 3.853970 40 H 6.955487 2.578364 2.609983 5.840427 5.031968 41 H 8.335921 5.200134 2.599296 4.761567 5.390488 42 H 5.764202 3.041660 5.746426 4.830857 2.129372 43 H 2.451572 6.802575 11.089159 6.083426 6.594736 44 H 7.967109 6.092788 6.628302 4.585798 3.127419 45 H 4.443003 8.699243 12.642757 6.964569 7.987371 46 H 4.885014 7.359829 10.033401 3.818061 5.915248 47 H 6.789381 10.842266 14.475490 8.408975 9.652539 48 H 7.107217 9.822899 12.280801 6.081759 8.045180 6 7 8 9 10 6 N 0.000000 7 N 5.102254 0.000000 8 N 6.962415 2.256502 0.000000 9 N 7.600457 10.645760 12.752835 0.000000 10 C 3.180962 2.946542 4.380333 10.280609 0.000000 11 C 2.481331 4.441187 5.821677 10.017985 1.556832 12 C 3.540600 2.417661 3.596303 10.323304 1.549594 13 C 4.625193 3.312595 4.120135 11.713272 1.531712 14 C 3.005891 5.362753 6.863183 10.067496 2.545410 15 C 1.296058 4.891708 6.454526 8.858749 2.527378 16 C 5.493766 4.140314 4.272347 12.835264 2.571047 17 C 5.436960 3.610967 4.434619 12.073209 2.543502 18 C 1.375158 5.966431 7.766624 6.859906 4.372920 19 C 6.825801 5.033740 4.722796 14.126724 3.861158 20 C 6.779372 4.596356 4.870409 13.425554 3.838605 21 C 6.037751 2.199207 1.322318 12.288525 3.504498 22 C 2.313810 6.415872 7.923590 7.771493 4.749071 23 C 7.357191 5.201335 4.986110 14.372415 4.327629 24 C 2.446966 6.678429 8.638385 5.392421 5.468741 25 C 6.415073 1.323831 1.353053 11.766622 4.038156 26 C 3.732536 7.885335 9.764836 4.832321 6.769546 27 C 2.823291 6.441386 8.571912 4.834791 5.502018 28 C 4.867140 8.735520 10.697472 3.509378 7.859320 29 C 4.207348 7.452608 9.616754 3.511855 6.793316 30 C 5.060503 8.545317 10.632890 2.592413 7.873162 31 C 6.455621 9.673794 11.778288 1.163095 9.187893 32 H 3.327577 4.928610 5.928364 10.927302 2.141985 33 H 2.959987 2.712985 4.211600 9.343115 2.162661 34 H 3.980191 3.297977 3.919006 10.976840 2.202735 35 H 2.758114 5.284295 7.046033 9.258772 2.814123 36 H 4.037984 5.455403 6.747179 11.013824 2.760630 37 H 3.259189 6.373848 7.828247 10.150116 3.496690 38 H 3.739741 1.953634 4.042729 9.569647 1.929140 39 H 5.192916 3.525424 4.780527 11.346990 2.703412 40 H 7.570207 5.852691 5.241099 14.983377 4.725388 41 H 7.517178 5.193803 5.485492 13.818746 4.710446 42 H 6.369790 3.226828 2.152147 12.899222 3.902481 43 H 3.357138 7.250614 8.661654 7.742310 5.762664 44 H 7.132259 2.102471 2.148145 11.956923 4.873164 45 H 4.091633 8.320662 10.051179 5.636786 7.076563 46 H 2.444190 5.663701 7.849931 5.658017 4.701805 47 H 5.835128 9.702591 11.605929 3.487270 8.848392 48 H 4.841713 7.569053 9.784059 3.491765 7.113602 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069004 0.000000 15 C 1.502228 2.880422 3.850289 2.488071 0.000000 16 C 3.168412 3.068473 1.394822 3.853253 4.482002 17 C 3.549968 3.642855 1.395766 3.601159 4.884311 18 C 3.663612 4.371770 5.852719 4.278174 2.216729 19 C 4.447464 4.371912 2.449428 4.874838 5.822767 20 C 4.729933 4.799968 2.439699 4.669312 6.144041 21 C 4.799371 2.524884 3.396946 5.990152 5.387965 22 C 3.912726 4.484227 6.145716 4.781236 2.437343 23 C 5.070391 5.069189 2.796047 5.194126 6.515619 24 C 4.920591 5.483950 6.970596 5.317213 3.576232 25 C 5.569166 3.463338 4.003405 6.467173 6.132842 26 C 6.151605 6.644075 8.278200 6.580361 4.721850 27 C 5.190706 5.701191 6.951229 5.363691 4.109379 28 C 7.339797 7.762497 9.368956 7.652171 5.968765 29 C 6.551820 6.969523 8.214755 6.629793 5.495020 30 C 7.515408 7.907703 9.344768 7.677366 6.295498 31 C 8.888671 9.227612 10.637530 8.981030 7.706235 32 H 1.095328 2.815802 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176905 2.610201 34 H 2.741754 1.088957 2.866751 4.219557 3.051483 35 H 2.160799 4.173321 3.534675 1.090872 2.732494 36 H 2.169515 4.237374 2.696945 1.093255 3.441234 37 H 2.165815 4.704252 4.013085 1.093147 2.734700 38 H 3.223484 2.413268 2.709760 3.774833 3.728332 39 H 3.727192 3.887349 2.128965 3.585342 4.897900 40 H 5.167372 5.049530 3.426718 5.667196 6.473932 41 H 5.610795 5.714737 3.426387 5.366727 6.999421 42 H 4.960715 2.863730 3.701969 6.235203 5.548602 43 H 4.950110 5.345783 7.143917 5.831278 3.498588 44 H 6.420018 4.446006 4.796290 7.181277 6.979342 45 H 6.339343 6.843882 8.563868 6.879243 4.850107 46 H 4.531399 5.076868 6.086001 4.612359 3.697326 47 H 8.283449 8.680534 10.363699 8.624448 6.868948 48 H 7.015911 7.390576 8.451734 6.966280 6.128700 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607994 6.747346 0.000000 19 C 1.385567 2.785569 7.971566 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417151 4.103820 6.807893 4.130220 4.723710 22 C 6.633713 7.237393 1.373183 7.994898 8.514921 23 C 2.370803 2.388325 8.606404 1.388920 1.387977 24 C 7.865160 7.703647 1.467805 9.218405 9.079863 25 C 4.582538 4.099699 7.261291 5.181075 4.747027 26 C 9.092604 9.071439 2.508777 10.460330 10.444089 27 C 8.030600 7.448698 2.476563 9.331258 8.825811 28 C 10.275564 10.049378 3.777757 11.633849 11.432990 29 C 9.344938 8.606031 3.756578 10.625784 9.969513 30 C 10.392750 9.845534 4.267536 11.713220 11.222281 31 C 11.731313 11.053833 5.696824 13.035224 12.418192 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576219 5.447886 5.721539 34 H 2.914150 4.171973 4.665160 4.198054 5.169111 35 H 4.575884 3.812387 4.067585 5.600028 4.977794 36 H 3.399729 2.967744 5.339085 4.184384 3.826425 37 H 4.577050 4.602293 4.331058 5.543167 5.560885 38 H 3.984040 2.882579 4.847211 5.034263 4.194021 39 H 3.353123 1.084445 6.519978 3.869930 2.151205 40 H 2.154534 3.869318 8.638077 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320371 4.597813 7.070787 3.958594 5.097466 43 H 7.550587 8.273166 2.218367 8.902947 9.538849 44 H 5.463947 4.625813 7.983095 5.940666 5.159616 45 H 9.235517 9.481419 2.741141 10.607368 10.829532 46 H 7.247101 6.471939 2.660819 8.502552 7.838284 47 H 11.219616 11.088378 4.657048 12.587206 12.470977 48 H 9.670102 8.673527 4.626602 10.893250 10.000728 21 22 23 24 25 21 C 0.000000 22 C 6.829428 0.000000 23 C 4.713167 8.822863 0.000000 24 C 7.815471 2.537920 9.737221 0.000000 25 C 2.086972 7.640468 5.231006 7.968339 0.000000 26 C 8.917536 3.035366 11.051381 1.402877 9.143485 27 C 7.919674 3.766438 9.657665 1.403077 7.714527 28 C 9.954407 4.416508 12.138669 2.424503 9.966864 29 C 9.068126 4.950284 10.879331 2.424610 8.669260 30 C 10.025671 5.215756 12.064663 2.800012 9.754447 31 C 11.255674 6.621430 13.323853 4.229329 10.833278 32 H 4.794827 4.236005 4.840827 5.688540 5.922404 33 H 3.252650 3.763322 6.105229 4.577679 3.887589 34 H 2.649063 4.456843 5.153440 5.924514 4.131686 35 H 6.297637 4.863582 5.741083 4.854744 6.446502 36 H 5.964918 5.804039 4.338230 6.371783 6.410812 37 H 6.875217 4.702630 5.954681 5.379260 7.495092 38 H 3.676758 5.577999 5.087418 5.513410 3.139378 39 H 4.575445 7.201774 3.376996 7.304222 4.136879 40 H 4.611770 8.511838 2.163332 9.949850 5.906651 41 H 5.541818 9.383763 2.145451 9.744812 5.234349 42 H 1.080808 6.889369 4.799796 8.197966 3.146937 43 H 7.558626 1.081069 9.793958 2.946648 8.433477 44 H 3.131877 8.475289 5.779014 8.553503 1.081059 45 H 9.109931 2.745804 11.316193 2.163446 9.561118 46 H 7.254107 4.022268 8.733385 2.146480 6.938900 47 H 10.842972 5.084527 13.140596 3.409980 10.914708 48 H 9.361553 5.891440 11.013606 3.410166 8.730278 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718069 3.719531 2.451962 2.453132 1.429318 32 H 6.812783 6.127525 8.077199 7.505795 8.383891 33 H 5.690310 4.832228 6.773168 6.067644 6.938410 34 H 6.973439 6.357914 8.186580 7.667439 8.495861 35 H 6.174806 4.652522 7.111896 5.832391 6.968705 36 H 7.656774 6.333027 8.709106 7.565811 8.673100 37 H 6.516047 5.584900 7.613697 6.829612 7.754274 38 H 6.856320 5.121004 7.694558 6.191375 7.408920 39 H 8.699058 6.870090 9.567971 7.933644 9.231422 40 H 11.135135 10.169977 12.358016 11.492381 12.525601 41 H 11.131712 9.360057 12.045603 10.422533 11.726640 42 H 9.235056 8.464935 10.355022 9.672293 10.556936 43 H 2.934247 4.309070 4.265955 5.311106 5.296446 44 H 9.730954 8.148953 10.445542 8.983955 10.106365 45 H 1.085615 3.405967 2.134696 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250159 3.316145 0.000000 34 H 9.856632 2.586999 1.779317 0.000000 35 H 8.208806 3.061827 4.260698 4.715316 0.000000 36 H 9.947941 2.505960 4.735146 4.531407 1.776323 37 H 9.061595 2.488038 4.899695 4.856964 1.774671 38 H 8.570455 4.032744 2.550153 3.470677 3.470067 39 H 10.370785 4.283731 4.506147 4.628509 3.475039 40 H 13.874478 4.519463 6.127198 4.670325 6.485313 41 H 12.857265 5.782257 6.574380 6.174250 5.530604 42 H 11.835445 4.719744 3.649633 2.548350 6.702736 43 H 6.631413 5.175814 4.582207 5.222793 5.926082 44 H 11.089822 6.855886 4.776307 5.183149 7.044045 45 H 4.584500 6.847607 5.920696 7.007351 6.632539 46 H 4.601720 5.549493 4.321341 5.839639 3.811094 47 H 2.670963 8.961080 7.676631 9.038011 8.127312 48 H 2.672964 8.032901 6.545626 8.189683 6.060242 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812267 0.000000 39 H 3.088297 4.639654 2.414608 0.000000 40 H 5.007021 6.211940 6.009322 4.953640 0.000000 41 H 4.482185 6.253612 4.750750 2.505188 4.301125 42 H 6.199946 7.012998 4.499766 5.237899 4.202591 43 H 6.851014 5.680485 6.555425 8.257253 9.353653 44 H 7.085194 8.241495 3.659495 4.497561 6.696776 45 H 7.966030 6.713538 7.401180 9.220215 11.194671 46 H 5.503655 4.984889 4.189168 5.838900 9.392141 47 H 9.694885 8.521763 8.734317 10.631878 13.275109 48 H 7.812984 7.251657 6.267148 7.895854 11.816514 41 42 43 44 45 41 H 0.000000 42 H 6.004488 0.000000 43 H 10.426351 7.552411 0.000000 44 H 5.442949 4.163520 9.270924 0.000000 45 H 11.588508 9.305959 2.292152 10.230881 0.000000 46 H 8.328694 7.862827 4.770705 7.345331 4.296478 47 H 13.103763 11.198907 4.726707 11.402252 2.462742 48 H 10.348072 10.056350 6.330314 8.923133 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631486 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4986165825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4442682263 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3180 2890. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2767 1522. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000115 -0.000000205 -0.000000477 2 9 0.000000154 -0.000000187 0.000000194 3 9 -0.000000376 0.000000891 0.000000740 4 8 -0.000000270 0.000000325 0.000000137 5 7 0.000000511 -0.000000027 0.000000829 6 7 -0.000000177 0.000000015 -0.000000358 7 7 -0.000000242 -0.000000079 0.000000965 8 7 0.000000023 0.000000078 0.000001055 9 7 -0.000000206 -0.000000240 -0.000000968 10 6 -0.000000062 0.000000169 0.000000300 11 6 0.000000026 -0.000000098 -0.000000261 12 6 0.000000220 -0.000000177 0.000000397 13 6 -0.000000091 0.000000327 0.000000350 14 6 -0.000000357 0.000000293 -0.000000531 15 6 0.000000114 -0.000000769 -0.000000592 16 6 0.000000132 0.000000189 0.000000459 17 6 -0.000000175 0.000000728 0.000000478 18 6 0.000000110 -0.000000331 -0.000000516 19 6 -0.000000061 0.000000339 0.000000501 20 6 -0.000000372 0.000000916 0.000000518 21 6 0.000000635 -0.000000197 0.000001144 22 6 0.000000384 -0.000001249 -0.000000775 23 6 -0.000000098 0.000000699 0.000000750 24 6 0.000000016 -0.000000394 -0.000000701 25 6 0.000000623 0.000000633 0.000001668 26 6 0.000000196 -0.000000735 -0.000000946 27 6 -0.000000091 -0.000000044 -0.000000581 28 6 0.000000055 -0.000000660 -0.000001027 29 6 -0.000000138 -0.000000057 -0.000000624 30 6 -0.000000074 -0.000000347 -0.000000812 31 6 -0.000000141 -0.000000218 -0.000000854 32 1 0.000000024 -0.000000168 -0.000000289 33 1 0.000000221 -0.000000302 0.000000334 34 1 0.000000324 -0.000000404 0.000000346 35 1 -0.000000377 0.000000435 -0.000000546 36 1 -0.000000375 0.000000466 -0.000000434 37 1 -0.000000331 0.000000178 -0.000000873 38 1 -0.000000059 0.000000398 0.000000466 39 1 -0.000000320 0.000000870 0.000000396 40 1 0.000000078 0.000000191 0.000000580 41 1 -0.000000462 0.000001205 0.000000660 42 1 0.000000423 -0.000000327 0.000001170 43 1 0.000000423 -0.000001115 -0.000000770 44 1 0.000000119 0.000000515 0.000001587 45 1 0.000000255 -0.000001033 -0.000000986 46 1 -0.000000178 0.000000148 -0.000000445 47 1 0.000000149 -0.000000903 -0.000001112 48 1 -0.000000297 0.000000259 -0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001668 RMS 0.000000554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000069 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= 4.64D-11 DEPred=-2.15D-11 R=-2.16D+00 Trust test=-2.16D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.33380616D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960877D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 -0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86159 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17762 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00002 -0.00002 0.00525 D2 -3.12071 -0.00000 0.00000 -0.00001 -0.00001 -3.12072 D3 -0.00481 0.00000 0.00000 0.00001 0.00001 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00001 0.00001 -2.84284 D6 -0.75878 0.00000 0.00000 0.00001 0.00001 -0.75877 D7 1.35409 -0.00000 0.00000 0.00001 0.00001 1.35409 D8 3.00362 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00001 0.00001 0.01504 D10 -1.01686 -0.00000 0.00000 -0.00001 -0.00001 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93618 -0.00000 0.00000 -0.00001 -0.00001 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00001 -0.00001 -2.27057 D15 -0.20049 -0.00000 0.00000 -0.00001 -0.00001 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 -0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00001 0.00001 -0.00411 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00001 -0.00001 -0.00322 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00001 0.00001 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18899 -0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04498 -0.00000 0.00000 0.00000 0.00000 -3.04498 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00000 1.88657 D64 -1.23762 0.00000 0.00000 0.00001 0.00001 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00001 0.00001 0.92455 D67 -0.14732 -0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01168 0.00000 0.00000 0.00001 0.00001 3.01169 D69 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00257 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00369 -0.00000 0.00000 -0.00001 -0.00001 0.00367 D86 -3.12476 -0.00000 0.00000 0.00001 0.00001 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00001 -0.00001 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95826 0.00000 0.00000 0.00007 0.00007 -2.95819 D90 0.18619 0.00000 0.00000 0.00007 0.00007 0.18625 D91 0.20049 0.00000 0.00000 0.00007 0.00007 0.20056 D92 -2.93825 0.00000 0.00000 0.00007 0.00007 -2.93818 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13129 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00001 -0.00001 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.741821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748106 -1.666333 2.622488 2 9 0 -3.555398 -0.966404 1.769299 3 9 0 -6.962340 -0.892108 -1.447327 4 8 0 -0.771059 0.250096 -1.225939 5 7 0 -2.107284 1.983595 0.748217 6 7 0 1.548475 -1.080829 0.259658 7 7 0 -1.831394 2.689218 -0.369676 8 7 0 -3.692632 3.487776 0.625261 9 7 0 8.589015 0.983238 -1.724629 10 6 0 -1.492579 -0.226757 -0.115883 11 6 0 -0.878227 -1.597559 0.293015 12 6 0 -1.353530 0.788752 1.046290 13 6 0 -2.971504 -0.419546 -0.464815 14 6 0 -0.803508 -2.546909 -0.904041 15 6 0 0.481440 -1.427270 0.908642 16 6 0 -3.932298 -0.775420 0.481629 17 6 0 -3.422678 -0.232984 -1.772409 18 6 0 2.645159 -0.978010 1.082927 19 6 0 -5.275448 -0.939929 0.183831 20 6 0 -4.760322 -0.388434 -2.123518 21 6 0 -3.225104 2.461883 1.316265 22 6 0 2.398285 -1.257583 2.404488 23 6 0 -5.667546 -0.739281 -1.133400 24 6 0 3.930253 -0.573913 0.500099 25 6 0 -2.810305 3.580031 -0.396375 26 6 0 5.129168 -0.655884 1.223941 27 6 0 3.962944 -0.088707 -0.816005 28 6 0 6.328591 -0.255245 0.657047 29 6 0 5.157629 0.313155 -1.393412 30 6 0 6.348404 0.233665 -0.657669 31 6 0 7.583532 0.646743 -1.246544 32 1 0 -1.543337 -2.020638 1.053526 33 1 0 -0.298602 1.051320 1.156139 34 1 0 -1.723737 0.385133 1.987494 35 1 0 -0.125571 -2.143529 -1.657492 36 1 0 -1.792203 -2.676848 -1.352153 37 1 0 -0.433343 -3.525594 -0.587618 38 1 0 -0.968631 1.203496 -1.299706 39 1 0 -2.689897 0.035162 -2.525502 40 1 0 -5.988764 -1.212161 0.953035 41 1 0 -5.102126 -0.241730 -3.142307 42 1 0 -3.647407 2.040626 2.217570 43 1 0 3.080206 -1.234540 3.243036 44 1 0 -2.879181 4.322342 -1.179267 45 1 0 5.130936 -1.048451 2.236091 46 1 0 3.033754 -0.030991 -1.373108 47 1 0 7.253818 -0.322678 1.220348 48 1 0 5.177836 0.690853 -2.410765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442744 0.000000 3 F 8.752930 4.686091 0.000000 4 O 4.559710 4.266599 6.299651 0.000000 5 N 4.998812 3.441240 6.054886 2.947509 0.000000 6 N 2.562494 5.323685 8.682360 3.059182 4.795202 7 N 5.880280 4.572852 6.349317 2.794067 1.350446 8 N 7.090410 4.600801 5.845510 4.737626 2.188837 9 N 9.348663 12.786531 15.666475 9.401976 11.023905 10 C 3.819912 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595653 2.907152 6.364130 2.406750 1.443829 13 C 4.992136 2.373026 4.137077 2.422744 2.827262 14 C 3.952129 4.149414 6.400370 2.815654 4.995524 15 C 1.750866 4.153214 7.826036 2.989774 4.285001 16 C 5.223332 1.355221 3.593833 3.736430 3.318721 17 C 6.226159 3.619283 3.615152 2.750106 3.605141 18 C 2.538276 6.238440 9.935471 4.302284 5.609710 19 C 6.538953 2.339440 2.347034 4.867559 4.347733 20 C 7.382438 4.115813 2.357923 4.138550 4.572964 21 C 5.876630 3.473828 5.731808 4.168590 1.341998 22 C 1.713969 5.994546 10.128738 5.049538 5.792117 23 C 7.491776 3.597001 1.341043 4.996300 4.861070 24 C 3.977936 7.602623 11.069882 5.075483 6.561575 25 C 7.021407 5.090714 6.192246 3.991887 2.086369 26 C 4.708572 8.707211 12.385315 6.452549 7.717474 27 C 4.964607 7.998725 10.972959 4.763781 6.602189 28 C 6.082429 9.971765 13.471556 7.362475 8.728385 29 C 6.284085 9.357182 12.179869 5.931388 7.756024 30 C 6.762599 10.267211 13.381585 7.142125 8.748567 31 C 8.187965 11.652180 14.628423 8.364027 9.983895 32 H 2.799623 2.381622 6.073996 3.308868 4.055260 33 H 3.260586 3.879935 7.413524 2.557239 2.075299 34 H 3.274407 2.286753 6.393144 3.354398 2.058640 35 H 4.394229 4.989211 6.953534 2.516413 5.171825 36 H 4.824114 3.972145 5.470344 3.102526 5.121578 37 H 3.893258 4.674584 7.092400 3.844131 5.910813 38 H 5.154291 4.562742 6.351212 0.976446 2.469631 39 H 6.420027 4.494167 4.502894 2.327445 3.853968 40 H 6.955485 2.578363 2.609984 5.840425 5.031967 41 H 8.335921 5.200134 2.599296 4.761565 5.390485 42 H 5.764203 3.041651 5.746405 4.830851 2.129372 43 H 2.451574 6.802576 11.089161 6.083431 6.594738 44 H 7.967106 6.092794 6.628312 4.585797 3.127420 45 H 4.443004 8.699254 12.642758 6.964584 7.987422 46 H 4.885010 7.359799 10.033390 3.818019 5.915138 47 H 6.789381 10.842272 14.475492 8.408986 9.652566 48 H 7.107213 9.822871 12.280791 6.081729 8.045081 6 7 8 9 10 6 N 0.000000 7 N 5.102238 0.000000 8 N 6.962400 2.256502 0.000000 9 N 7.600458 10.645712 12.752786 0.000000 10 C 3.180955 2.946544 4.380330 10.280597 0.000000 11 C 2.481331 4.441188 5.821675 10.017987 1.556832 12 C 3.540587 2.417661 3.596303 10.323275 1.549593 13 C 4.625188 3.312600 4.120128 11.713263 1.531712 14 C 3.005895 5.362753 6.863179 10.067511 2.545410 15 C 1.296058 4.891705 6.454523 8.858749 2.527377 16 C 5.493762 4.140318 4.272342 12.835253 2.571047 17 C 5.436957 3.610971 4.434609 12.073204 2.543502 18 C 1.375158 5.966418 7.766614 6.859905 4.372916 19 C 6.825798 5.033745 4.722789 14.126716 3.861158 20 C 6.779370 4.596360 4.870396 13.425550 3.838605 21 C 6.037738 2.199206 1.322319 12.288484 3.504494 22 C 2.313810 6.415872 7.923595 7.771488 4.749073 23 C 7.357188 5.201340 4.986099 14.372409 4.327629 24 C 2.446966 6.678406 8.638366 5.392420 5.468734 25 C 6.415057 1.323830 1.353053 11.766566 4.038157 26 C 3.732531 7.885350 9.764860 4.832321 6.769550 27 C 2.823299 6.441306 8.571833 4.834790 5.501996 28 C 4.867137 8.735524 10.697483 3.509378 7.859322 29 C 4.207354 7.452527 9.616672 3.511854 6.793295 30 C 5.060503 8.545278 10.632852 2.592412 7.873152 31 C 6.455622 9.673750 11.778243 1.163095 9.187883 32 H 3.327577 4.928613 5.928364 10.927304 2.141985 33 H 2.959972 2.712982 4.211602 9.343082 2.162661 34 H 3.980181 3.297977 3.919007 10.976814 2.202735 35 H 2.758119 5.284292 7.046026 9.258789 2.814122 36 H 4.037987 5.455407 6.747176 11.013839 2.760631 37 H 3.259196 6.373848 7.828244 10.150138 3.496690 38 H 3.739730 1.953634 4.042724 9.569622 1.929141 39 H 5.192913 3.525426 4.780516 11.346986 2.703411 40 H 7.570204 5.852696 5.241093 14.983367 4.725387 41 H 7.517177 5.193807 5.485477 13.818744 4.710445 42 H 6.369779 3.226828 2.152147 12.899186 3.902475 43 H 3.357138 7.250613 8.661660 7.742300 5.762667 44 H 7.132243 2.102471 2.148144 11.956861 4.873166 45 H 4.091622 8.320711 10.051243 5.636787 7.076575 46 H 2.444205 5.663575 7.849807 5.658016 4.701769 47 H 5.835123 9.702617 11.605967 3.487271 8.848399 48 H 4.841722 7.568937 9.783938 3.491764 7.113573 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522154 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482002 17 C 3.549969 3.642853 1.395767 3.601162 4.884311 18 C 3.663611 4.371762 5.852716 4.278175 2.216729 19 C 4.447466 4.371911 2.449428 4.874843 5.822766 20 C 4.729935 4.799967 2.439699 4.669317 6.144042 21 C 4.799369 2.524884 3.396939 5.990149 5.387962 22 C 3.912727 4.484229 6.145718 4.781234 2.437344 23 C 5.070393 5.069187 2.796047 5.194131 6.515619 24 C 4.920591 5.483935 6.970591 5.317218 3.576232 25 C 5.569168 3.463338 4.003409 6.467175 6.132839 26 C 6.151599 6.644089 8.278203 6.580344 4.721846 27 C 5.190712 5.701138 6.951213 5.363727 4.109383 28 C 7.339793 7.762502 9.368957 7.652160 5.968762 29 C 6.551826 6.969472 8.214740 6.629827 5.495023 30 C 7.515409 7.907679 9.344761 7.677377 6.295498 31 C 8.888672 9.227586 10.637522 8.981044 7.706235 32 H 1.095328 2.815804 2.628406 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610198 34 H 2.741754 1.088957 2.866750 4.219558 3.051481 35 H 2.160799 4.173319 3.534676 1.090872 2.732495 36 H 2.169515 4.237375 2.696948 1.093255 3.441234 37 H 2.165815 4.704252 4.013088 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774832 3.728329 39 H 3.727193 3.887347 2.128965 3.585344 4.897900 40 H 5.167373 5.049528 3.426717 5.667201 6.473931 41 H 5.610797 5.714736 3.426387 5.366731 6.999422 42 H 4.960712 2.863731 3.701956 6.235197 5.548601 43 H 4.950111 5.345786 7.143919 5.831277 3.498589 44 H 6.420020 4.446006 4.796297 7.181279 6.979339 45 H 6.339330 6.843921 8.563875 6.879203 4.850097 46 H 4.531412 5.076784 6.085976 4.612423 3.697335 47 H 8.283442 8.680554 10.363705 8.624426 6.868944 48 H 7.015921 7.390505 8.451713 6.966333 6.128706 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747344 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427625 0.000000 21 C 3.417143 4.103809 6.807885 4.130210 4.723697 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387978 24 C 7.865155 7.703644 1.467805 9.218401 9.079861 25 C 4.582544 4.099702 7.261278 5.181081 4.747031 26 C 9.092607 9.071441 2.508775 10.460332 10.444091 27 C 8.030584 7.448687 2.476563 9.331245 8.825803 28 C 10.275564 10.049379 3.777756 11.633849 11.432991 29 C 9.344922 8.606020 3.756578 10.625771 9.969506 30 C 10.392742 9.845530 4.267535 11.713213 11.222278 31 C 11.731303 11.053829 5.696823 13.035216 12.418189 32 H 2.754046 3.835823 4.316415 3.981576 4.806942 33 H 4.122583 4.470535 3.576209 5.447885 5.721538 34 H 2.914148 4.171971 4.665153 4.198052 5.169108 35 H 4.575886 3.812389 4.067588 5.600032 4.977797 36 H 3.399734 2.967749 5.339086 4.184391 3.826431 37 H 4.577056 4.602297 4.331060 5.543174 5.560891 38 H 3.984042 2.882581 4.847204 5.034265 4.194024 39 H 3.353123 1.084445 6.519976 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413616 41 H 3.845287 2.167312 8.855232 3.403045 1.084566 42 H 3.320357 4.597797 7.070782 3.958575 5.097446 43 H 7.550588 8.273168 2.218365 8.902948 9.538852 44 H 5.463955 4.625819 7.983080 5.940675 5.159623 45 H 9.235524 9.481423 2.741139 10.607374 10.829534 46 H 7.247076 6.471921 2.660820 8.502533 7.838272 47 H 11.219620 11.088382 4.657047 12.587210 12.470980 48 H 9.670080 8.673512 4.626602 10.893232 10.000718 21 22 23 24 25 21 C 0.000000 22 C 6.829433 0.000000 23 C 4.713155 8.822863 0.000000 24 C 7.815454 2.537918 9.737218 0.000000 25 C 2.086972 7.640468 5.231012 7.968315 0.000000 26 C 8.917559 3.035368 11.051382 1.402877 9.143502 27 C 7.919604 3.766432 9.657656 1.403077 7.714443 28 C 9.954419 4.416508 12.138670 2.424502 9.966869 29 C 9.068054 4.950278 10.879322 2.424609 8.669172 30 C 10.025638 5.215751 12.064659 2.800011 9.754404 31 C 11.255636 6.621426 13.323848 4.229327 10.833228 32 H 4.794826 4.236005 4.840828 5.688540 5.922407 33 H 3.252651 3.763324 6.105227 4.577662 3.887587 34 H 2.649064 4.456845 5.153437 5.924502 4.131687 35 H 6.297631 4.863582 5.741087 4.854750 6.446499 36 H 5.964915 5.804038 4.338237 6.371787 6.410817 37 H 6.875215 4.702627 5.954687 5.379268 7.495094 38 H 3.676753 5.578000 5.087420 5.513397 3.139377 39 H 4.575434 7.201776 3.376996 7.304219 4.136880 40 H 4.611761 8.511837 2.163332 9.949844 5.906658 41 H 5.541805 9.383766 2.145452 9.744811 5.234352 42 H 1.080808 6.889377 4.799775 8.197954 3.146937 43 H 7.558632 1.081069 9.793960 2.946644 8.433477 44 H 3.131877 8.475288 5.779023 8.553477 1.081059 45 H 9.109991 2.745811 11.316195 2.163445 9.561174 46 H 7.253996 4.022261 8.733370 2.146481 6.938769 47 H 10.843007 5.084529 13.140599 3.409980 10.914738 48 H 9.361448 5.891432 11.013594 3.410165 8.730150 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127531 8.077195 7.505801 8.383892 33 H 5.690328 4.832162 6.773175 6.067583 6.938382 34 H 6.973453 6.357867 8.186585 7.667393 8.495840 35 H 6.174789 4.652563 7.111885 5.832430 6.968718 36 H 7.656757 6.333060 8.709096 7.565844 8.673112 37 H 6.516020 5.584952 7.613681 6.829662 7.754291 38 H 6.856329 5.120956 7.694561 6.191329 7.408899 39 H 8.699060 6.870081 9.567972 7.933636 9.231418 40 H 11.135136 10.169962 12.358015 11.492366 12.525593 41 H 11.131713 9.360053 12.045604 10.422529 11.726639 42 H 9.235082 8.464873 10.355037 9.672229 10.556909 43 H 2.934252 4.309058 4.265954 5.311093 5.296436 44 H 9.730971 8.148864 10.445545 8.983860 10.106318 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782893 0.000000 33 H 8.250128 3.316146 0.000000 34 H 9.856607 2.587001 1.779317 0.000000 35 H 8.208822 3.061827 4.260695 4.715314 0.000000 36 H 9.947956 2.505960 4.735146 4.531408 1.776324 37 H 9.061615 2.488039 4.899693 4.856965 1.774671 38 H 8.570431 4.032745 2.550151 3.470676 3.470063 39 H 10.370781 4.283731 4.506146 4.628507 3.475040 40 H 13.874469 4.519463 6.127197 4.670322 6.485316 41 H 12.857264 5.782258 6.574379 6.174247 5.530608 42 H 11.835412 4.719742 3.649638 2.548351 6.702729 43 H 6.631402 5.175815 4.582209 5.222796 5.926081 44 H 11.089766 6.855890 4.776305 5.183149 7.044044 45 H 4.584501 6.847594 5.920745 7.007390 6.632499 46 H 4.601720 5.549506 4.321237 5.839566 3.811171 47 H 2.670963 8.961074 7.676656 9.038031 8.127290 48 H 2.672963 8.032911 6.545541 8.189619 6.060302 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967127 4.812266 0.000000 39 H 3.088300 4.639656 2.414609 0.000000 40 H 5.007027 6.211947 6.009324 4.953640 0.000000 41 H 4.482192 6.253617 4.750752 2.505188 4.301126 42 H 6.199940 7.012995 4.499762 5.237885 4.202573 43 H 6.851014 5.680482 6.555426 8.257255 9.353653 44 H 7.085200 8.241497 3.659495 4.497564 6.696785 45 H 7.965992 6.713478 7.401206 9.220218 11.194676 46 H 5.503713 4.984978 4.189085 5.838884 9.392121 47 H 9.694863 8.521729 8.734332 10.631882 13.275112 48 H 7.813035 7.251732 6.267081 7.895841 11.816495 41 42 43 44 45 41 H 0.000000 42 H 6.004468 0.000000 43 H 10.426353 7.552421 0.000000 44 H 5.442956 4.163520 9.270922 0.000000 45 H 11.588509 9.306022 2.292174 10.230936 0.000000 46 H 8.328687 7.862727 4.770690 7.345194 4.296478 47 H 13.103765 11.198945 4.726711 11.402282 2.462743 48 H 10.348067 10.056256 6.330297 8.922993 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4997350299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4453866039 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 0.000004 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 484. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 809 242. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000502 -0.000001610 -0.000000646 2 9 0.000000224 -0.000000231 0.000000346 3 9 -0.000000176 0.000000896 0.000000822 4 8 -0.000000062 0.000000429 0.000000248 5 7 -0.000000036 -0.000000004 0.000000742 6 7 0.000000090 -0.000000563 -0.000000665 7 7 0.000000655 0.000000654 0.000001219 8 7 0.000000762 0.000000318 0.000002079 9 7 -0.000000118 -0.000000175 -0.000000954 10 6 -0.000000014 0.000000098 0.000000045 11 6 -0.000000161 0.000000069 -0.000000312 12 6 0.000000181 -0.000000142 0.000000443 13 6 -0.000000095 0.000000344 0.000000268 14 6 -0.000000244 0.000000294 -0.000000540 15 6 -0.000000074 0.000000434 -0.000000225 16 6 -0.000000055 0.000000134 0.000000277 17 6 -0.000000311 0.000000689 0.000000465 18 6 0.000000112 -0.000000778 -0.000000756 19 6 0.000000007 0.000000333 0.000000580 20 6 -0.000000254 0.000000901 0.000000666 21 6 0.000000151 -0.000000208 0.000001093 22 6 0.000000083 -0.000000182 -0.000000456 23 6 -0.000000321 0.000000734 0.000000518 24 6 0.000000107 -0.000000517 -0.000000703 25 6 -0.000000223 -0.000000290 0.000000789 26 6 0.000000074 -0.000000697 -0.000000840 27 6 -0.000000144 -0.000000169 -0.000000579 28 6 0.000000111 -0.000000680 -0.000000885 29 6 -0.000000175 0.000000001 -0.000000673 30 6 -0.000000048 -0.000000278 -0.000000874 31 6 -0.000000119 -0.000000311 -0.000000960 32 1 0.000000005 -0.000000195 -0.000000311 33 1 0.000000283 -0.000000287 0.000000335 34 1 0.000000337 -0.000000398 0.000000370 35 1 -0.000000413 0.000000424 -0.000000503 36 1 -0.000000391 0.000000499 -0.000000418 37 1 -0.000000351 0.000000177 -0.000000829 38 1 -0.000000105 0.000000373 0.000000483 39 1 -0.000000390 0.000000835 0.000000432 40 1 0.000000027 0.000000188 0.000000539 41 1 -0.000000463 0.000001195 0.000000707 42 1 0.000000536 -0.000000299 0.000000972 43 1 0.000000331 -0.000001054 -0.000000735 44 1 0.000000207 0.000000551 0.000001537 45 1 0.000000259 -0.000000940 -0.000001030 46 1 -0.000000208 0.000000096 -0.000000416 47 1 0.000000179 -0.000000865 -0.000001124 48 1 -0.000000270 0.000000208 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000000567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000493 RMS 0.000000090 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -6.96D-11 DEPred=-3.74D-11 R= 1.86D+00 Trust test= 1.86D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.51436331D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960879D-03 Quartic linear search produced a step of -0.15790. Iteration 1 RMS(Cart)= 0.00002169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 -0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 -0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 0.00000 -0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 -0.00000 -0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 -0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 -0.00000 0.00000 0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 0.00000 2.06575 R29 2.61834 0.00000 -0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 -0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 -0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 -0.00000 -0.00000 0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 -0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 -0.00000 0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 -0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 0.00000 0.00000 2.05152 R45 2.61996 0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 0.00000 -0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 -0.00000 0.00000 2.65094 R48 2.05094 0.00000 -0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 -0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 -0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 -0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 -0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 -0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95711 A7 1.78977 -0.00000 -0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 -0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 -0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 -0.00000 -0.00000 -0.00000 -0.00000 1.92501 A19 1.91059 0.00000 -0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 -0.00000 0.00000 0.00000 1.88478 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 -0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 -0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 -0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 0.00000 1.91917 A31 1.92875 -0.00000 -0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 -0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 -0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 -0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 -0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 -0.00000 0.00000 0.00000 2.00157 A46 2.07270 -0.00000 -0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 -0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 -0.00000 0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 -0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 -0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 -0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 -0.00000 0.00000 0.00000 2.11033 A59 2.25076 0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 -0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 -0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 -0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 -0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 -0.00000 -0.00000 0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 -0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 -0.00000 -0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 -0.00000 -0.00000 0.00000 0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 -0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 -0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 -0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D1 0.00525 0.00000 0.00000 0.00002 0.00002 0.00527 D2 -3.12072 0.00000 0.00000 0.00001 0.00001 -3.12071 D3 -0.00480 -0.00000 -0.00000 -0.00002 -0.00002 -0.00481 D4 3.12487 -0.00000 0.00000 -0.00001 -0.00001 3.12486 D5 -2.84284 -0.00000 -0.00000 -0.00000 -0.00000 -2.84284 D6 -0.75877 -0.00000 -0.00000 0.00000 -0.00000 -0.75877 D7 1.35409 0.00000 -0.00000 0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 -0.00000 -0.00000 -0.00001 3.00361 D9 0.01504 -0.00000 -0.00000 -0.00001 -0.00001 0.01504 D10 -1.01687 -0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 -0.00000 3.12964 D13 1.93617 0.00000 0.00000 -0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 -0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 -0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 -0.00000 0.00000 0.00000 0.15702 D20 -0.00411 -0.00000 -0.00000 -0.00001 -0.00001 -0.00412 D21 3.12128 -0.00000 -0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D23 -3.12614 0.00000 -0.00000 0.00001 0.00001 -3.12614 D24 -0.00322 0.00000 0.00000 0.00001 0.00001 -0.00321 D25 3.13082 -0.00000 -0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00001 0.00001 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 -0.00001 -0.00001 -0.00969 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 -0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 -0.00000 -0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 -0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 0.00000 -0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 -0.00000 -0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 0.00000 -0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 -0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 -0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 -0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 -0.00000 0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 0.00000 -0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 -0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98085 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13722 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 -0.00000 0.00000 0.00000 1.88657 D64 -1.23761 -0.00000 -0.00000 -0.00001 -0.00001 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92455 -0.00000 -0.00000 -0.00001 -0.00001 0.92454 D67 -0.14732 0.00000 -0.00000 0.00000 0.00000 -0.14732 D68 3.01169 -0.00000 -0.00000 -0.00001 -0.00001 3.01168 D69 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 -0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 -0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 -0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 -0.00000 -0.00000 -0.00000 0.01663 D75 0.00257 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 -0.00000 -0.00000 -0.00000 0.00113 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 -0.00000 -0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D85 0.00367 0.00000 0.00000 0.00001 0.00002 0.00369 D86 -3.12476 0.00000 -0.00000 0.00001 0.00001 -3.12475 D87 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D88 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D89 -2.95819 -0.00000 -0.00001 0.00005 0.00004 -2.95815 D90 0.18625 -0.00000 -0.00001 0.00005 0.00004 0.18630 D91 0.20056 -0.00000 -0.00001 0.00006 0.00005 0.20061 D92 -2.93818 -0.00000 -0.00001 0.00006 0.00005 -2.93812 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 -0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 -0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 -0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 -0.00000 0.00000 0.00000 -3.12972 D102 0.02616 -0.00000 -0.00000 0.00001 0.00001 0.02617 D103 0.00902 -0.00000 -0.00000 0.00000 0.00000 0.00902 D104 -3.11828 -0.00000 -0.00000 0.00001 0.00001 -3.11828 D105 3.13128 0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 -0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 0.00000 0.00000 -3.13920 D111 3.12314 0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 0.00000 0.00000 -0.00000 -0.00000 -0.01172 D113 0.00140 -0.00000 -0.00000 0.00000 0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00012 D117 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00566 0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 -0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.548632D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748109 -1.666325 2.622493 2 9 0 -3.555398 -0.966401 1.769300 3 9 0 -6.962337 -0.892120 -1.447329 4 8 0 -0.771058 0.250098 -1.225937 5 7 0 -2.107288 1.983599 0.748213 6 7 0 1.548478 -1.080835 0.259658 7 7 0 -1.831398 2.689220 -0.369681 8 7 0 -3.692637 3.487778 0.625253 9 7 0 8.589018 0.983233 -1.724628 10 6 0 -1.492579 -0.226755 -0.115881 11 6 0 -0.878226 -1.597556 0.293021 12 6 0 -1.353533 0.788758 1.046289 13 6 0 -2.971504 -0.419547 -0.464815 14 6 0 -0.803507 -2.546908 -0.904033 15 6 0 0.481441 -1.427265 0.908646 16 6 0 -3.932298 -0.775421 0.481629 17 6 0 -3.422677 -0.232990 -1.772409 18 6 0 2.645160 -0.978007 1.082929 19 6 0 -5.275447 -0.939934 0.183831 20 6 0 -4.760320 -0.388444 -2.123519 21 6 0 -3.225109 2.461886 1.316259 22 6 0 2.398284 -1.257559 2.404493 23 6 0 -5.667544 -0.739289 -1.133401 24 6 0 3.930255 -0.573914 0.500099 25 6 0 -2.810314 3.580027 -0.396387 26 6 0 5.129176 -0.655926 1.223926 27 6 0 3.962940 -0.088671 -0.815992 28 6 0 6.328600 -0.255287 0.657033 29 6 0 5.157626 0.313191 -1.393399 30 6 0 6.348406 0.233661 -0.657668 31 6 0 7.583535 0.646738 -1.246544 32 1 0 -1.543336 -2.020633 1.053532 33 1 0 -0.298605 1.051328 1.156138 34 1 0 -1.723740 0.385141 1.987495 35 1 0 -0.125571 -2.143529 -1.657485 36 1 0 -1.792203 -2.676849 -1.352144 37 1 0 -0.433341 -3.525593 -0.587609 38 1 0 -0.968633 1.203497 -1.299707 39 1 0 -2.689895 0.035156 -2.525502 40 1 0 -5.988763 -1.212165 0.953034 41 1 0 -5.102123 -0.241743 -3.142309 42 1 0 -3.647411 2.040632 2.217565 43 1 0 3.080203 -1.234499 3.243043 44 1 0 -2.879191 4.322335 -1.179281 45 1 0 5.130948 -1.048526 2.236064 46 1 0 3.033746 -0.030927 -1.373084 47 1 0 7.253831 -0.322752 1.220322 48 1 0 5.177828 0.690918 -2.410741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559710 4.266599 6.299652 0.000000 5 N 4.998816 3.441241 6.054887 2.947509 0.000000 6 N 2.562494 5.323689 8.682361 3.059187 4.795213 7 N 5.880284 4.572853 6.349320 2.794067 1.350446 8 N 7.090414 4.600803 5.845515 4.737627 2.188836 9 N 9.348662 12.786534 15.666476 9.401979 11.023912 10 C 3.819913 2.890711 5.668661 1.407197 2.451569 11 C 2.841854 3.121700 6.367328 2.394273 3.813459 12 C 3.595657 2.907153 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952129 4.149412 6.400366 2.815656 4.995524 15 C 1.750866 4.153215 7.826036 2.989774 4.285003 16 C 5.223334 1.355221 3.593833 3.736430 3.318722 17 C 6.226160 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935471 4.302284 5.609716 19 C 6.538955 2.339440 2.347033 4.867560 4.347735 20 C 7.382439 4.115813 2.357923 4.138551 4.572965 21 C 5.876635 3.473829 5.731810 4.168590 1.341998 22 C 1.713969 5.994545 10.128736 5.049533 5.792111 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602626 11.069882 5.075484 6.561582 25 C 7.021411 5.090713 6.192243 3.991885 2.086369 26 C 4.708571 8.707218 12.385317 6.452555 7.717500 27 C 4.964605 7.998722 10.972957 4.763775 6.602175 28 C 6.082429 9.971772 13.471559 7.362481 8.728409 29 C 6.284084 9.357179 12.179868 5.931384 7.756013 30 C 6.762598 10.267213 13.381585 7.142126 8.748574 31 C 8.187964 11.652182 14.628424 8.364028 9.983902 32 H 2.799623 2.381621 6.073995 3.308869 4.055260 33 H 3.260590 3.879935 7.413525 2.557238 2.075299 34 H 3.274411 2.286755 6.393146 3.354398 2.058640 35 H 4.394229 4.989209 6.953529 2.516414 5.171825 36 H 4.824114 3.972141 5.470339 3.102529 5.121578 37 H 3.893257 4.674582 7.092396 3.844132 5.910813 38 H 5.154292 4.562742 6.351212 0.976446 2.469630 39 H 6.420028 4.494167 4.502894 2.327446 3.853968 40 H 6.955487 2.578363 2.609984 5.840426 5.031968 41 H 8.335921 5.200134 2.599296 4.761566 5.390486 42 H 5.764208 3.041653 5.746409 4.830851 2.129372 43 H 2.451575 6.802573 11.089158 6.083422 6.594725 44 H 7.967110 6.092792 6.628309 4.585795 3.127419 45 H 4.443004 8.699265 12.642760 6.964592 7.987462 46 H 4.885008 7.359790 10.033386 3.818004 5.915103 47 H 6.789381 10.842283 14.475496 8.408994 9.652601 48 H 7.107211 9.822865 12.280789 6.081721 8.045057 6 7 8 9 10 6 N 0.000000 7 N 5.102249 0.000000 8 N 6.962411 2.256502 0.000000 9 N 7.600459 10.645719 12.752793 0.000000 10 C 3.180960 2.946545 4.380330 10.280600 0.000000 11 C 2.481331 4.441189 5.821676 10.017988 1.556832 12 C 3.540598 2.417661 3.596302 10.323281 1.549594 13 C 4.625191 3.312601 4.120130 11.713265 1.531712 14 C 3.005891 5.362754 6.863179 10.067512 2.545410 15 C 1.296058 4.891707 6.454525 8.858749 2.527377 16 C 5.493765 4.140320 4.272345 12.835256 2.571047 17 C 5.436959 3.610973 4.434611 12.073206 2.543502 18 C 1.375158 5.966423 7.766619 6.859904 4.372918 19 C 6.825800 5.033747 4.722793 14.126718 3.861158 20 C 6.779371 4.596363 4.870400 13.425551 3.838605 21 C 6.037749 2.199207 1.322319 12.288491 3.504494 22 C 2.313811 6.415864 7.923587 7.771485 4.749069 23 C 7.357190 5.201343 4.986103 14.372411 4.327629 24 C 2.446966 6.678413 8.638373 5.392420 5.468736 25 C 6.415068 1.323830 1.353053 11.766577 4.038155 26 C 3.732527 7.885377 9.764890 4.832321 6.769558 27 C 2.823303 6.441290 8.571816 4.834790 5.501991 28 C 4.867135 8.735549 10.697511 3.509378 7.859329 29 C 4.207357 7.452513 9.616658 3.511854 6.793292 30 C 5.060504 8.545285 10.632860 2.592413 7.873154 31 C 6.455623 9.673757 11.778251 1.163095 9.187885 32 H 3.327577 4.928614 5.928365 10.927305 2.141986 33 H 2.959985 2.712982 4.211601 9.343088 2.162661 34 H 3.980190 3.297977 3.919007 10.976818 2.202736 35 H 2.758115 5.284293 7.046026 9.258791 2.814121 36 H 4.037984 5.455408 6.747176 11.013841 2.760631 37 H 3.259188 6.373849 7.828245 10.150137 3.496690 38 H 3.739737 1.953634 4.042723 9.569627 1.929140 39 H 5.192914 3.525428 4.780518 11.346988 2.703412 40 H 7.570206 5.852698 5.241097 14.983369 4.725387 41 H 7.517177 5.193809 5.485481 13.818746 4.710446 42 H 6.369789 3.226828 2.152147 12.899193 3.902476 43 H 3.357138 7.250598 8.661645 7.742295 5.762660 44 H 7.132254 2.102471 2.148144 11.956873 4.873164 45 H 4.091615 8.320752 10.051289 5.636788 7.076585 46 H 2.444213 5.663535 7.849768 5.658017 4.701757 47 H 5.835120 9.702653 11.606008 3.487271 8.848409 48 H 4.841727 7.568909 9.783907 3.491764 7.113567 11 12 13 14 15 11 C 0.000000 12 C 2.547121 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069004 0.000000 15 C 1.502228 2.880422 3.850288 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853253 4.482002 17 C 3.549968 3.642854 1.395767 3.601159 4.884311 18 C 3.663611 4.371767 5.852717 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874839 5.822766 20 C 4.729934 4.799967 2.439699 4.669313 6.144041 21 C 4.799370 2.524884 3.396940 5.990148 5.387965 22 C 3.912727 4.484223 6.145715 4.781238 2.437344 23 C 5.070392 5.069188 2.796047 5.194127 6.515619 24 C 4.920590 5.483941 6.970592 5.317217 3.576232 25 C 5.569166 3.463338 4.003405 6.467172 6.132841 26 C 6.151595 6.644109 8.278208 6.580331 4.721843 27 C 5.190715 5.701128 6.951209 5.363739 4.109385 28 C 7.339790 7.762520 9.368962 7.652150 5.968760 29 C 6.551829 6.969464 8.214738 6.629838 5.495025 30 C 7.515409 7.907684 9.344763 7.677377 6.295498 31 C 8.888673 9.227591 10.637523 8.981044 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845614 1.092650 3.454757 4.176905 2.610201 34 H 2.741756 1.088957 2.866751 4.219559 3.051484 35 H 2.160799 4.173320 3.534673 1.090872 2.732495 36 H 2.169515 4.237375 2.696946 1.093255 3.441234 37 H 2.165815 4.704253 4.013087 1.093147 2.734700 38 H 3.223484 2.413266 2.709762 3.774833 3.728330 39 H 3.727193 3.887348 2.128965 3.585342 4.897900 40 H 5.167372 5.049529 3.426718 5.667197 6.473931 41 H 5.610796 5.714737 3.426387 5.366728 6.999421 42 H 4.960712 2.863730 3.701958 6.235197 5.548603 43 H 4.950111 5.345775 7.143914 5.831283 3.498589 44 H 6.420019 4.446005 4.796293 7.181276 6.979340 45 H 6.339323 6.843951 8.563882 6.879179 4.850092 46 H 4.531418 5.076757 6.085967 4.612448 3.697339 47 H 8.283439 8.680579 10.363712 8.624410 6.868941 48 H 7.015927 7.390488 8.451708 6.966351 6.128709 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747344 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091355 2.427624 0.000000 21 C 3.417145 4.103811 6.807890 4.130212 4.723699 22 C 6.633712 7.237392 1.373183 7.994896 8.514920 23 C 2.370803 2.388325 8.606402 1.388920 1.387978 24 C 7.865156 7.703644 1.467805 9.218402 9.079860 25 C 4.582541 4.099698 7.261284 5.181078 4.747027 26 C 9.092612 9.071444 2.508775 10.460336 10.444093 27 C 8.030581 7.448684 2.476562 9.331242 8.825801 28 C 10.275569 10.049382 3.777756 11.633854 11.432994 29 C 9.344919 8.606019 3.756577 10.625769 9.969504 30 C 10.392744 9.845531 4.267534 11.713214 11.222278 31 C 11.731305 11.053830 5.696822 13.035218 12.418190 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470535 3.576215 5.447886 5.721538 34 H 2.914149 4.171972 4.665158 4.198053 5.169109 35 H 4.575883 3.812385 4.067587 5.600028 4.977792 36 H 3.399730 2.967746 5.339085 4.184386 3.826427 37 H 4.577053 4.602294 4.331057 5.543170 5.560888 38 H 3.984041 2.882582 4.847206 5.034265 4.194024 39 H 3.353123 1.084445 6.519976 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845286 2.167312 8.855231 3.403045 1.084565 42 H 3.320359 4.597799 7.070787 3.958579 5.097449 43 H 7.550585 8.273163 2.218365 8.902945 9.538847 44 H 5.463952 4.625815 7.983086 5.940672 5.159619 45 H 9.235532 9.481427 2.741137 10.607379 10.829536 46 H 7.247068 6.471915 2.660819 8.502526 7.838267 47 H 11.219628 11.088387 4.657047 12.587217 12.470983 48 H 9.670075 8.673509 4.626602 10.893229 10.000715 21 22 23 24 25 21 C 0.000000 22 C 6.829427 0.000000 23 C 4.713157 8.822861 0.000000 24 C 7.815462 2.537917 9.737218 0.000000 25 C 2.086972 7.640462 5.231008 7.968324 0.000000 26 C 8.917587 3.035370 11.051385 1.402877 9.143534 27 C 7.919589 3.766427 9.657654 1.403077 7.714427 28 C 9.954445 4.416509 12.138673 2.424502 9.966899 29 C 9.068042 4.950273 10.879320 2.424609 8.669159 30 C 10.025646 5.215749 12.064659 2.800010 9.754414 31 C 11.255644 6.621423 13.323850 4.229327 10.833238 32 H 4.794826 4.236006 4.840827 5.688540 5.922405 33 H 3.252651 3.763318 6.105228 4.577669 3.887587 34 H 2.649064 4.456841 5.153439 5.924507 4.131686 35 H 6.297631 4.863585 5.741082 4.854749 6.446496 36 H 5.964914 5.804040 4.338232 6.371786 6.410813 37 H 6.875215 4.702632 5.954684 5.379264 7.495091 38 H 3.676753 5.577994 5.087420 5.513401 3.139374 39 H 4.575435 7.201773 3.376996 7.304219 4.136876 40 H 4.611764 8.511836 2.163332 9.949846 5.906655 41 H 5.541807 9.383763 2.145451 9.744810 5.234348 42 H 1.080808 6.889371 4.799779 8.197961 3.146937 43 H 7.558619 1.081069 9.793956 2.946642 8.433463 44 H 3.131877 8.475281 5.779019 8.553486 1.081059 45 H 9.110034 2.745818 11.316198 2.163445 9.561221 46 H 7.253961 4.022255 8.733365 2.146481 6.938729 47 H 10.843044 5.084532 13.140603 3.409980 10.914781 48 H 9.361422 5.891427 11.013591 3.410165 8.730120 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428707 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812773 6.127534 8.077192 7.505804 8.383892 33 H 5.690353 4.832149 6.773197 6.067573 6.938388 34 H 6.973472 6.357858 8.186602 7.667386 8.495844 35 H 6.174776 4.652577 7.111875 5.832442 6.968719 36 H 7.656745 6.333071 8.709086 7.565855 8.673112 37 H 6.515999 5.584969 7.613664 6.829675 7.754288 38 H 6.856343 5.120946 7.694575 6.191322 7.408903 39 H 8.699062 6.870078 9.567975 7.933634 9.231419 40 H 11.135141 10.169960 12.358020 11.492364 12.525595 41 H 11.131713 9.360051 12.045605 10.422528 11.726639 42 H 9.235108 8.464859 10.355061 9.672217 10.556916 43 H 2.934258 4.309050 4.265956 5.311084 5.296432 44 H 9.731003 8.148847 10.445577 8.983847 10.106328 45 H 1.085615 3.405967 2.134698 3.876594 3.391150 46 H 3.394984 1.084937 3.876568 2.151673 3.401294 47 H 2.150623 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782893 0.000000 33 H 8.250134 3.316146 0.000000 34 H 9.856612 2.587002 1.779317 0.000000 35 H 8.208823 3.061826 4.260696 4.715315 0.000000 36 H 9.947957 2.505960 4.735147 4.531408 1.776324 37 H 9.061613 2.488039 4.899695 4.856967 1.774671 38 H 8.570436 4.032745 2.550150 3.470675 3.470064 39 H 10.370783 4.283731 4.506146 4.628508 3.475037 40 H 13.874471 4.519462 6.127198 4.670323 6.485312 41 H 12.857264 5.782257 6.574380 6.174249 5.530603 42 H 11.835419 4.719743 3.649637 2.548351 6.702729 43 H 6.631398 5.175817 4.582196 5.222787 5.926086 44 H 11.089777 6.855888 4.776305 5.183149 7.044040 45 H 4.584502 6.847586 5.920783 7.007419 6.632477 46 H 4.601720 5.549512 4.321204 5.839544 3.811201 47 H 2.670963 8.961070 7.676686 9.038055 8.127274 48 H 2.672963 8.032916 6.545521 8.189604 6.060324 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967128 4.812266 0.000000 39 H 3.088299 4.639655 2.414610 0.000000 40 H 5.007022 6.211944 6.009324 4.953640 0.000000 41 H 4.482188 6.253614 4.750752 2.505188 4.301126 42 H 6.199939 7.012995 4.499761 5.237887 4.202577 43 H 6.851018 5.680492 6.555415 8.257249 9.353651 44 H 7.085196 8.241494 3.659493 4.497561 6.696783 45 H 7.965970 6.713441 7.401227 9.220220 11.194682 46 H 5.503737 4.985013 4.189059 5.838878 9.392115 47 H 9.694848 8.521703 8.734351 10.631886 13.275120 48 H 7.813054 7.251758 6.267066 7.895838 11.816491 41 42 43 44 45 41 H 0.000000 42 H 6.004471 0.000000 43 H 10.426348 7.552409 0.000000 44 H 5.442951 4.163520 9.270908 0.000000 45 H 11.588509 9.306064 2.292192 10.230985 0.000000 46 H 8.328683 7.862695 4.770679 7.345152 4.296477 47 H 13.103767 11.198980 4.726717 11.402327 2.462745 48 H 10.348065 10.056231 6.330287 8.922961 4.961921 46 47 48 46 H 0.000000 47 H 4.961859 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864518 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4994418591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450934273 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000001 -0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 795. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1291 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1459 484. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000050 0.000000050 -0.000000475 2 9 0.000000177 -0.000000187 0.000000163 3 9 -0.000000263 0.000000901 0.000000789 4 8 -0.000000090 0.000000321 0.000000198 5 7 0.000000533 -0.000000096 0.000000902 6 7 -0.000000096 0.000000350 -0.000000421 7 7 -0.000000284 -0.000000189 0.000000629 8 7 -0.000000001 -0.000000212 0.000000880 9 7 -0.000000123 -0.000000176 -0.000000971 10 6 0.000000068 0.000000053 0.000000232 11 6 -0.000000086 -0.000000008 -0.000000258 12 6 0.000000246 -0.000000228 0.000000476 13 6 -0.000000082 0.000000354 0.000000333 14 6 -0.000000327 0.000000246 -0.000000609 15 6 0.000000081 -0.000000962 -0.000000472 16 6 -0.000000040 0.000000122 0.000000535 17 6 -0.000000241 0.000000733 0.000000453 18 6 0.000000011 -0.000000188 -0.000000541 19 6 0.000000044 0.000000352 0.000000552 20 6 -0.000000407 0.000000892 0.000000595 21 6 0.000000555 0.000000072 0.000001256 22 6 0.000000511 -0.000001552 -0.000000851 23 6 -0.000000207 0.000000709 0.000000604 24 6 -0.000000019 -0.000000414 -0.000000691 25 6 0.000000607 0.000000945 0.000001989 26 6 0.000000132 -0.000000628 -0.000000867 27 6 -0.000000086 -0.000000222 -0.000000641 28 6 0.000000114 -0.000000641 -0.000000993 29 6 -0.000000118 -0.000000057 -0.000000625 30 6 -0.000000016 -0.000000292 -0.000000834 31 6 -0.000000239 -0.000000336 -0.000000869 32 1 0.000000028 -0.000000154 -0.000000291 33 1 0.000000270 -0.000000314 0.000000353 34 1 0.000000322 -0.000000431 0.000000354 35 1 -0.000000381 0.000000428 -0.000000540 36 1 -0.000000397 0.000000473 -0.000000455 37 1 -0.000000346 0.000000170 -0.000000833 38 1 -0.000000106 0.000000442 0.000000442 39 1 -0.000000318 0.000000860 0.000000388 40 1 0.000000052 0.000000192 0.000000539 41 1 -0.000000455 0.000001201 0.000000676 42 1 0.000000463 -0.000000341 0.000001148 43 1 0.000000405 -0.000001213 -0.000000762 44 1 0.000000172 0.000000455 0.000001577 45 1 0.000000233 -0.000000968 -0.000000975 46 1 -0.000000191 0.000000134 -0.000000415 47 1 0.000000135 -0.000000874 -0.000001128 48 1 -0.000000289 0.000000226 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001989 RMS 0.000000568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000086 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= 3.64D-11 DEPred=-2.55D-12 R=-1.43D+01 Trust test=-1.43D+01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-2.33164750D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Quartic linear search produced a step of -0.80302. Iteration 1 RMS(Cart)= 0.00006743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 -0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 0.00000 -0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 -0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 -0.00000 0.00000 1.84522 R7 2.55197 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 -0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 -0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 -0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 -0.00000 0.00000 2.50168 R13 2.49882 0.00000 0.00000 -0.00000 0.00000 2.49882 R14 2.55690 -0.00000 -0.00000 0.00000 -0.00000 2.55690 R15 2.19793 0.00000 -0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 -0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 -0.00000 -0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 -0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 -0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 -0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 -0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 -0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 -0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 -0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 -0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 -0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 -0.00000 0.00000 0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 -0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 -0.00000 0.00000 -0.00000 2.04291 R43 2.61882 0.00000 -0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 0.00000 -0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 -0.00000 -0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 -0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 -0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 -0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 -0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 -0.00000 0.00000 0.00000 1.91170 A5 2.26842 0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95711 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 -0.00000 -0.00000 0.00000 0.00000 1.78944 A9 1.87888 -0.00000 -0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 0.00000 1.90026 A11 1.93694 -0.00000 -0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 -0.00000 0.00000 1.90713 A14 1.91769 -0.00000 -0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 -0.00000 0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 -0.00000 0.00000 1.85755 A18 1.92501 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 -0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 -0.00000 -0.00000 0.00000 0.00000 1.91841 A22 1.90278 0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 -0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 -0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 -0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 -0.00000 -0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 -0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 -0.00000 0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17762 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 -0.00000 0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 -0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 -0.00000 0.00000 0.00000 2.05467 A44 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00157 0.00000 -0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 -0.00000 -0.00000 -0.00000 2.07269 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 -0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 -0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 -0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 0.00000 2.14068 A56 2.21432 -0.00000 -0.00000 0.00000 -0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 -0.00000 -0.00000 -0.00000 2.11032 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 -0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 -0.00000 0.00000 0.00000 2.08622 A62 2.12766 0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 -0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 -0.00000 0.00000 2.08067 A65 2.07634 -0.00000 -0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 -0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 -0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 -0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 -0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 -0.00000 0.00000 -0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 -0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 -0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 -0.00000 0.00000 2.08956 A81 2.09392 0.00000 -0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D1 0.00527 -0.00000 -0.00002 0.00001 -0.00000 0.00527 D2 -3.12071 -0.00000 -0.00001 0.00000 -0.00000 -3.12071 D3 -0.00481 0.00000 0.00001 -0.00001 0.00000 -0.00481 D4 3.12486 0.00000 0.00001 0.00000 0.00001 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75877 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 -0.00000 0.00000 3.00361 D9 0.01504 0.00000 0.00001 -0.00000 0.00000 0.01504 D10 -1.01687 0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12964 0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 -0.00000 -0.00000 0.00001 0.00001 1.93617 D14 -2.27057 -0.00000 -0.00000 0.00001 0.00001 -2.27056 D15 -0.20050 -0.00000 0.00000 0.00001 0.00001 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 -0.00000 0.00000 0.00000 3.12512 D18 -2.99060 0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 -0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 0.00000 0.00001 -0.00001 -0.00000 -0.00412 D21 3.12128 0.00000 0.00000 -0.00000 0.00000 3.12128 D22 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 -0.00000 -0.00000 -0.00000 -0.00001 -3.12615 D24 -0.00321 -0.00000 -0.00001 0.00001 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 0.00000 3.13082 D26 0.01894 -0.00000 -0.00001 0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 -0.00000 0.00000 -0.00000 -3.12899 D28 -0.00969 0.00000 0.00001 -0.00001 0.00000 -0.00969 D29 3.13964 -0.00000 -0.00000 0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 -0.00000 0.00000 1.23792 D32 -2.99483 -0.00000 0.00000 -0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 -0.00000 0.00000 -2.98587 D34 -0.83183 0.00000 0.00000 -0.00000 0.00000 -0.83183 D35 1.21861 -0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 0.00000 -0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 -0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 -0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 -0.00000 -0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 -0.00000 0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 -0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 -0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 0.00000 -0.00000 0.00000 -0.00000 -2.96150 D47 1.21289 0.00000 -0.00000 0.00000 0.00000 1.21289 D48 -3.04498 -0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 -0.00000 -0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 -0.00000 0.00000 -0.94240 D53 2.19176 0.00000 -0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98085 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13722 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88657 -0.00000 -0.00000 0.00001 0.00001 1.88658 D64 -1.23761 0.00000 0.00001 -0.00000 0.00000 -1.23761 D65 -2.23446 -0.00000 -0.00000 0.00001 0.00001 -2.23445 D66 0.92454 0.00000 0.00001 -0.00000 0.00000 0.92454 D67 -0.14732 -0.00000 -0.00000 0.00001 0.00001 -0.14731 D68 3.01168 0.00000 0.00001 -0.00000 0.00000 3.01168 D69 -0.00364 -0.00000 -0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 0.00000 0.01663 D75 0.00258 -0.00000 -0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 -0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 -0.00000 0.00000 0.00000 3.13659 D78 -0.00232 -0.00000 -0.00000 0.00000 0.00000 -0.00232 D79 0.00319 0.00000 -0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 -0.00000 0.00000 0.00000 -3.13572 D81 0.00113 0.00000 0.00000 -0.00000 0.00000 0.00114 D82 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D83 3.13549 0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00369 -0.00000 -0.00001 0.00001 -0.00000 0.00369 D86 -3.12475 -0.00000 -0.00001 -0.00001 -0.00002 -3.12476 D87 3.12872 -0.00000 -0.00001 0.00001 0.00001 3.12872 D88 0.00028 0.00000 0.00000 -0.00001 -0.00001 0.00027 D89 -2.95815 -0.00000 -0.00004 -0.00009 -0.00012 -2.95827 D90 0.18630 -0.00000 -0.00003 -0.00009 -0.00012 0.18618 D91 0.20061 -0.00000 -0.00004 -0.00009 -0.00013 0.20048 D92 -2.93812 -0.00000 -0.00004 -0.00009 -0.00013 -2.93826 D93 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 0.00087 -0.00000 -0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 -0.00000 -0.00001 -0.00001 -3.12972 D102 0.02617 -0.00000 -0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 -0.00000 -0.00000 -0.00001 -0.00001 0.00902 D104 -3.11828 -0.00000 -0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00001 3.13129 D106 -0.00707 0.00000 0.00000 0.00000 0.00001 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00001 -0.00753 D108 3.13730 0.00000 0.00000 0.00001 0.00001 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00001 0.00001 3.12315 D112 -0.01172 0.00000 0.00000 0.00000 0.00001 -0.01171 D113 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 -0.00000 0.00000 -0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00001 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 -0.00000 -0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000439 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-3.209244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748109 -1.666360 2.622475 2 9 0 -3.555399 -0.966419 1.769290 3 9 0 -6.962337 -0.892105 -1.447338 4 8 0 -0.771059 0.250117 -1.225932 5 7 0 -2.107292 1.983594 0.748238 6 7 0 1.548478 -1.080827 0.259652 7 7 0 -1.831406 2.689226 -0.369650 8 7 0 -3.692641 3.487775 0.625301 9 7 0 8.589023 0.983211 -1.724640 10 6 0 -1.492580 -0.226749 -0.115882 11 6 0 -0.878225 -1.597554 0.293004 12 6 0 -1.353535 0.788750 1.046300 13 6 0 -2.971504 -0.419539 -0.464818 14 6 0 -0.803504 -2.546892 -0.904061 15 6 0 0.481441 -1.427270 0.908633 16 6 0 -3.932299 -0.775424 0.481622 17 6 0 -3.422678 -0.232968 -1.772410 18 6 0 2.645160 -0.978012 1.082924 19 6 0 -5.275447 -0.939935 0.183821 20 6 0 -4.760320 -0.388419 -2.123523 21 6 0 -3.225110 2.461876 1.316295 22 6 0 2.398283 -1.257590 2.404484 23 6 0 -5.667544 -0.739276 -1.133409 24 6 0 3.930256 -0.573915 0.500098 25 6 0 -2.810322 3.580034 -0.396342 26 6 0 5.129159 -0.655803 1.223969 27 6 0 3.962961 -0.088795 -0.816038 28 6 0 6.328583 -0.255170 0.657073 29 6 0 5.157648 0.313061 -1.393448 30 6 0 6.348409 0.233650 -0.657676 31 6 0 7.583539 0.646720 -1.246554 32 1 0 -1.543336 -2.020640 1.053510 33 1 0 -0.298607 1.051320 1.156153 34 1 0 -1.723741 0.385122 1.987501 35 1 0 -0.125565 -2.143506 -1.657506 36 1 0 -1.792198 -2.676827 -1.352175 37 1 0 -0.433340 -3.525581 -0.587646 38 1 0 -0.968636 1.203516 -1.299692 39 1 0 -2.689896 0.035186 -2.525500 40 1 0 -5.988764 -1.212176 0.953021 41 1 0 -5.102123 -0.241708 -3.142311 42 1 0 -3.647408 2.040613 2.217598 43 1 0 3.080202 -1.234558 3.243034 44 1 0 -2.879201 4.322350 -1.179229 45 1 0 5.130918 -1.048294 2.236149 46 1 0 3.033781 -0.031140 -1.373163 47 1 0 7.253799 -0.322539 1.220399 48 1 0 5.177864 0.690690 -2.410826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442749 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559714 4.266599 6.299652 0.000000 5 N 4.998824 3.441241 6.054888 2.947509 0.000000 6 N 2.562493 5.323688 8.682361 3.059187 4.795211 7 N 5.880292 4.572851 6.349315 2.794067 1.350446 8 N 7.090421 4.600804 5.845519 4.737630 2.188836 9 N 9.348667 12.786539 15.666477 9.401982 11.023931 10 C 3.819917 2.890711 5.668661 1.407197 2.451570 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595664 2.907153 6.364131 2.406750 1.443829 13 C 4.992140 2.373026 4.137077 2.422745 2.827263 14 C 3.952125 4.149413 6.400367 2.815655 4.995524 15 C 1.750865 4.153214 7.826036 2.989774 4.285004 16 C 5.223335 1.355221 3.593832 3.736430 3.318722 17 C 6.226162 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238442 9.935472 4.302287 5.609717 19 C 6.538956 2.339440 2.347033 4.867560 4.347735 20 C 7.382440 4.115813 2.357923 4.138551 4.572966 21 C 5.876640 3.473831 5.731816 4.168593 1.341998 22 C 1.713969 5.994546 10.128738 5.049538 5.792118 23 C 7.491779 3.597001 1.341043 4.996301 4.861072 24 C 3.977937 7.602627 11.069884 5.075487 6.561586 25 C 7.021419 5.090711 6.192241 3.991887 2.086369 26 C 4.708572 8.707204 12.385314 6.452540 7.717445 27 C 4.964611 7.998742 10.972966 4.763803 6.602252 28 C 6.082430 9.971760 13.471555 7.362468 8.728365 29 C 6.284090 9.357198 12.179875 5.931407 7.756085 30 C 6.762603 10.267217 13.381587 7.142130 8.748587 31 C 8.187969 11.652187 14.628425 8.364032 9.983919 32 H 2.799622 2.381621 6.073994 3.308868 4.055260 33 H 3.260598 3.879936 7.413525 2.557238 2.075300 34 H 3.274417 2.286755 6.393146 3.354398 2.058640 35 H 4.394225 4.989211 6.953533 2.516415 5.171828 36 H 4.824112 3.972143 5.470340 3.102525 5.121577 37 H 3.893251 4.674581 7.092395 3.844132 5.910813 38 H 5.154299 4.562742 6.351210 0.976446 2.469631 39 H 6.420030 4.494167 4.502894 2.327447 3.853970 40 H 6.955488 2.578364 2.609983 5.840426 5.031968 41 H 8.335923 5.200134 2.599297 4.761567 5.390487 42 H 5.764211 3.041659 5.746420 4.830855 2.129372 43 H 2.451572 6.802574 11.089159 6.083431 6.594740 44 H 7.967118 6.092790 6.628304 4.585796 3.127419 45 H 4.443003 8.699239 12.642756 6.964568 7.987359 46 H 4.885015 7.359827 10.033401 3.818061 5.915245 47 H 6.789381 10.842261 14.475488 8.408973 9.652524 48 H 7.107218 9.822895 12.280799 6.081757 8.045172 6 7 8 9 10 6 N 0.000000 7 N 5.102248 0.000000 8 N 6.962410 2.256502 0.000000 9 N 7.600457 10.645742 12.752816 0.000000 10 C 3.180960 2.946543 4.380332 10.280604 0.000000 11 C 2.481331 4.441188 5.821677 10.017985 1.556831 12 C 3.540595 2.417661 3.596302 10.323293 1.549594 13 C 4.625192 3.312598 4.120133 11.713268 1.531712 14 C 3.005893 5.362752 6.863182 10.067499 2.545410 15 C 1.296058 4.891708 6.454526 8.858748 2.527378 16 C 5.493765 4.140316 4.272347 12.835259 2.571047 17 C 5.436960 3.610969 4.434617 12.073207 2.543502 18 C 1.375158 5.966427 7.766620 6.859906 4.372919 19 C 6.825800 5.033742 4.722795 14.126721 3.861158 20 C 6.779372 4.596359 4.870406 13.425552 3.838605 21 C 6.037746 2.199207 1.322319 12.288510 3.504497 22 C 2.313810 6.415875 7.923594 7.771493 4.749073 23 C 7.357190 5.201338 4.986107 14.372412 4.327629 24 C 2.446966 6.678420 8.638377 5.392421 5.468738 25 C 6.415067 1.323830 1.353053 11.766602 4.038155 26 C 3.732537 7.885322 9.764824 4.832320 6.769543 27 C 2.823290 6.441378 8.571905 4.834791 5.502016 28 C 4.867141 8.735505 10.697456 3.509378 7.859316 29 C 4.207347 7.452596 9.616744 3.511855 6.793312 30 C 5.060502 8.545302 10.632876 2.592413 7.873158 31 C 6.455621 9.673778 11.778271 1.163095 9.187889 32 H 3.327577 4.928612 5.928365 10.927302 2.141985 33 H 2.959981 2.712984 4.211601 9.343103 2.162661 34 H 3.980186 3.297977 3.919007 10.976830 2.202735 35 H 2.758116 5.284294 7.046031 9.258775 2.814123 36 H 4.037985 5.455403 6.747178 11.013826 2.760629 37 H 3.259193 6.373848 7.828246 10.150123 3.496689 38 H 3.739738 1.953634 4.042727 9.569638 1.929140 39 H 5.192916 3.525425 4.780524 11.346988 2.703412 40 H 7.570206 5.852693 5.241099 14.983373 4.725388 41 H 7.517178 5.193805 5.485488 13.818745 4.710446 42 H 6.369785 3.226828 2.152147 12.899208 3.902479 43 H 3.357138 7.250618 8.661660 7.742312 5.762667 44 H 7.132254 2.102471 2.148145 11.956902 4.873164 45 H 4.091635 8.320649 10.051166 5.636785 7.076561 46 H 2.444188 5.663698 7.849928 5.658017 4.701804 47 H 5.835129 9.702574 11.605912 3.487270 8.848388 48 H 4.841712 7.569043 9.784049 3.491765 7.113599 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880422 3.850289 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601159 4.884311 18 C 3.663612 4.371768 5.852719 4.278175 2.216730 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729934 4.799968 2.439699 4.669314 6.144042 21 C 4.799371 2.524884 3.396944 5.990151 5.387965 22 C 3.912726 4.484229 6.145717 4.781235 2.437343 23 C 5.070392 5.069189 2.796047 5.194128 6.515619 24 C 4.920591 5.483944 6.970595 5.317215 3.576232 25 C 5.569166 3.463338 4.003405 6.467172 6.132842 26 C 6.151606 6.644066 8.278198 6.580366 4.721851 27 C 5.190704 5.701186 6.951227 5.363691 4.109378 28 C 7.339797 7.762487 9.368953 7.652175 5.968766 29 C 6.551819 6.969516 8.214753 6.629793 5.495019 30 C 7.515407 7.907694 9.344766 7.677368 6.295498 31 C 8.888670 9.227602 10.637526 8.981033 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176904 2.610201 34 H 2.741755 1.088957 2.866751 4.219558 3.051483 35 H 2.160799 4.173321 3.534676 1.090872 2.732494 36 H 2.169515 4.237374 2.696945 1.093255 3.441233 37 H 2.165815 4.704252 4.013086 1.093147 2.734700 38 H 3.223484 2.413267 2.709761 3.774832 3.728332 39 H 3.727192 3.887349 2.128965 3.585341 4.897901 40 H 5.167373 5.049530 3.426718 5.667199 6.473932 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960715 2.863730 3.701965 6.235202 5.548603 43 H 4.950110 5.345787 7.143919 5.831276 3.498588 44 H 6.420018 4.446005 4.796291 7.181276 6.979342 45 H 6.339345 6.843873 8.563866 6.879250 4.850109 46 H 4.531397 5.076866 6.086000 4.612355 3.697325 47 H 8.283450 8.680523 10.363696 8.624454 6.868949 48 H 7.015909 7.390569 8.451732 6.966279 6.128699 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747346 0.000000 19 C 1.385567 2.785569 7.971565 0.000000 20 C 2.760828 1.391666 8.091358 2.427624 0.000000 21 C 3.417149 4.103817 6.807890 4.130217 4.723706 22 C 6.633713 7.237395 1.373183 7.994897 8.514923 23 C 2.370803 2.388325 8.606404 1.388920 1.387977 24 C 7.865158 7.703646 1.467805 9.218404 9.079863 25 C 4.582539 4.099698 7.261287 5.181076 4.747027 26 C 9.092602 9.071438 2.508777 10.460328 10.444089 27 C 8.030598 7.448697 2.476563 9.331256 8.825811 28 C 10.275560 10.049376 3.777757 11.633846 11.432989 29 C 9.344935 8.606029 3.756578 10.625782 9.969512 30 C 10.392747 9.845532 4.267536 11.713217 11.222280 31 C 11.731309 11.053831 5.696824 13.035220 12.418191 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576215 5.447886 5.721539 34 H 2.914149 4.171972 4.665157 4.198053 5.169110 35 H 4.575886 3.812389 4.067586 5.600031 4.977796 36 H 3.399731 2.967744 5.339086 4.184388 3.826426 37 H 4.577052 4.602293 4.331060 5.543169 5.560886 38 H 3.984041 2.882580 4.847211 5.034264 4.194022 39 H 3.353123 1.084445 6.519979 3.869930 2.151205 40 H 2.154534 3.869318 8.638076 1.083792 3.413615 41 H 3.845286 2.167312 8.855233 3.403045 1.084565 42 H 3.320368 4.597808 7.070784 3.958589 5.097460 43 H 7.550587 8.273168 2.218367 8.902947 9.538851 44 H 5.463949 4.625813 7.983091 5.940668 5.159617 45 H 9.235514 9.481419 2.741142 10.607367 10.829532 46 H 7.247100 6.471939 2.660819 8.502551 7.838285 47 H 11.219612 11.088376 4.657048 12.587203 12.470975 48 H 9.670099 8.673525 4.626602 10.893248 10.000727 21 22 23 24 25 21 C 0.000000 22 C 6.829432 0.000000 23 C 4.713163 8.822863 0.000000 24 C 7.815463 2.537920 9.737220 0.000000 25 C 2.086972 7.640471 5.231006 7.968330 0.000000 26 C 8.917525 3.035365 11.051380 1.402877 9.143472 27 C 7.919668 3.766438 9.657665 1.403077 7.714520 28 C 9.954394 4.416508 12.138668 2.424503 9.966848 29 C 9.068117 4.950285 10.879330 2.424610 8.669249 30 C 10.025658 5.215756 12.064661 2.800012 9.754432 31 C 11.255660 6.621431 13.323851 4.229329 10.833261 32 H 4.794828 4.236005 4.840827 5.688540 5.922405 33 H 3.252650 3.763325 6.105228 4.577672 3.887588 34 H 2.649063 4.456844 5.153439 5.924509 4.131686 35 H 6.297635 4.863581 5.741086 4.854745 6.446500 36 H 5.964917 5.804038 4.338233 6.371784 6.410811 37 H 6.875217 4.702628 5.954682 5.379264 7.495091 38 H 3.676756 5.578002 5.087419 5.513406 3.139376 39 H 4.575441 7.201776 3.376996 7.304222 4.136878 40 H 4.611768 8.511837 2.163332 9.949848 5.906652 41 H 5.541814 9.383765 2.145451 9.744813 5.234348 42 H 1.080808 6.889372 4.799790 8.197960 3.146937 43 H 7.558631 1.081069 9.793959 2.946649 8.433482 44 H 3.131877 8.475292 5.779015 8.553494 1.081059 45 H 9.109919 2.745803 11.316192 2.163446 9.561104 46 H 7.254104 4.022269 8.733384 2.146480 6.938897 47 H 10.842956 5.084527 13.140594 3.409980 10.914690 48 H 9.361544 5.891441 11.013605 3.410166 8.730267 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812784 6.127524 8.077200 7.505794 8.383891 33 H 5.690300 4.832221 6.773156 6.067636 6.938399 34 H 6.973431 6.357910 8.186570 7.667433 8.495853 35 H 6.174811 4.652521 7.111900 5.832391 6.968707 36 H 7.656778 6.333026 8.709110 7.565811 8.673102 37 H 6.516055 5.584901 7.613706 6.829614 7.754279 38 H 6.856314 5.121000 7.694550 6.191369 7.408912 39 H 8.699058 6.870090 9.567970 7.933643 9.231420 40 H 11.135132 10.169975 12.358013 11.492378 12.525598 41 H 11.131712 9.360058 12.045603 10.422533 11.726640 42 H 9.235046 8.464930 10.355011 9.672285 10.556925 43 H 2.934247 4.309072 4.265955 5.311108 5.296447 44 H 9.730940 8.148944 10.445525 8.983943 10.106349 45 H 1.085615 3.405967 2.134696 3.876593 3.391148 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250147 3.316146 0.000000 34 H 9.856623 2.587001 1.779317 0.000000 35 H 8.208808 3.061826 4.260696 4.715316 0.000000 36 H 9.947943 2.505960 4.735146 4.531408 1.776323 37 H 9.061601 2.488037 4.899694 4.856965 1.774671 38 H 8.570446 4.032744 2.550152 3.470676 3.470065 39 H 10.370783 4.283730 4.506147 4.628509 3.475041 40 H 13.874474 4.519463 6.127198 4.670324 6.485316 41 H 12.857264 5.782256 6.574380 6.174249 5.530607 42 H 11.835432 4.719745 3.649635 2.548350 6.702735 43 H 6.631414 5.175813 4.582212 5.222796 5.926080 44 H 11.089803 6.855887 4.776307 5.183149 7.044043 45 H 4.584500 6.847610 5.920685 7.007343 6.632545 46 H 4.601720 5.549491 4.321339 5.839637 3.811090 47 H 2.670963 8.961082 7.676618 9.038001 8.127317 48 H 2.672964 8.032899 6.545619 8.189677 6.060241 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967124 4.812266 0.000000 39 H 3.088296 4.639654 2.414608 0.000000 40 H 5.007025 6.211942 6.009323 4.953640 0.000000 41 H 4.482186 6.253613 4.750750 2.505188 4.301125 42 H 6.199945 7.012997 4.499765 5.237895 4.202587 43 H 6.851013 5.680482 6.555430 8.257256 9.353652 44 H 7.085193 8.241494 3.659494 4.497561 6.696778 45 H 7.966036 6.713549 7.401175 9.220215 11.194668 46 H 5.503651 4.984885 4.189167 5.838900 9.392140 47 H 9.694890 8.521773 8.734309 10.631877 13.275106 48 H 7.812982 7.251658 6.267143 7.895853 11.816512 41 42 43 44 45 41 H 0.000000 42 H 6.004482 0.000000 43 H 10.426353 7.552417 0.000000 44 H 5.442949 4.163520 9.270929 0.000000 45 H 11.588509 9.305949 2.292149 10.230867 0.000000 46 H 8.328695 7.862825 4.770707 7.345328 4.296478 47 H 13.103763 11.198893 4.726706 11.402232 2.462741 48 H 10.348071 10.056343 6.330316 8.923121 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864513 0.0631487 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4987147679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4443664205 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000000 -0.000004 0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2555 208. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1531 430. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000074 -0.000000008 -0.000000428 2 9 0.000000196 -0.000000206 0.000000288 3 9 -0.000000288 0.000000899 0.000000764 4 8 -0.000000184 0.000000335 0.000000160 5 7 0.000000453 -0.000000078 0.000000895 6 7 -0.000000039 0.000000116 -0.000000412 7 7 -0.000000241 -0.000000151 0.000000767 8 7 -0.000000004 -0.000000164 0.000001025 9 7 -0.000000160 -0.000000231 -0.000000994 10 6 -0.000000023 0.000000194 0.000000246 11 6 0.000000010 -0.000000112 -0.000000285 12 6 0.000000263 -0.000000243 0.000000404 13 6 -0.000000064 0.000000333 0.000000397 14 6 -0.000000375 0.000000274 -0.000000551 15 6 0.000000045 -0.000000936 -0.000000522 16 6 0.000000056 0.000000187 0.000000400 17 6 -0.000000275 0.000000730 0.000000387 18 6 0.000000126 -0.000000266 -0.000000449 19 6 -0.000000104 0.000000339 0.000000462 20 6 -0.000000351 0.000000910 0.000000570 21 6 0.000000583 0.000000016 0.000001184 22 6 0.000000366 -0.000001360 -0.000000864 23 6 -0.000000142 0.000000696 0.000000717 24 6 -0.000000042 -0.000000354 -0.000000736 25 6 0.000000676 0.000000811 0.000001811 26 6 0.000000178 -0.000000781 -0.000000945 27 6 -0.000000039 0.000000008 -0.000000567 28 6 0.000000101 -0.000000619 -0.000001096 29 6 -0.000000132 -0.000000078 -0.000000590 30 6 -0.000000074 -0.000000343 -0.000000853 31 6 -0.000000247 -0.000000249 -0.000000786 32 1 0.000000004 -0.000000149 -0.000000263 33 1 0.000000256 -0.000000308 0.000000333 34 1 0.000000319 -0.000000420 0.000000370 35 1 -0.000000369 0.000000444 -0.000000554 36 1 -0.000000386 0.000000458 -0.000000445 37 1 -0.000000328 0.000000165 -0.000000862 38 1 -0.000000073 0.000000427 0.000000467 39 1 -0.000000326 0.000000871 0.000000402 40 1 0.000000085 0.000000190 0.000000576 41 1 -0.000000452 0.000001201 0.000000682 42 1 0.000000455 -0.000000336 0.000001135 43 1 0.000000420 -0.000001133 -0.000000787 44 1 0.000000129 0.000000495 0.000001586 45 1 0.000000251 -0.000001043 -0.000000968 46 1 -0.000000174 0.000000133 -0.000000440 47 1 0.000000142 -0.000000902 -0.000001103 48 1 -0.000000297 0.000000238 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001811 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000078 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -1.59D-11 DEPred=-3.21D-11 R= 4.96D-01 Trust test= 4.96D-01 RLast= 2.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.97204012D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55999 0.44001 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 0.00000 -0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 -0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 -0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 -0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 -0.00000 0.00000 0.00000 2.50168 R13 2.49882 0.00000 -0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 -0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 -0.00000 -0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 -0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 -0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 -0.00000 0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 -0.00000 -0.00000 0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 -0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 -0.00000 0.00000 2.61834 R30 2.62987 0.00000 -0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 -0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 -0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 -0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 -0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 -0.00000 0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 -0.00000 0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 -0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 -0.00000 -0.00000 0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 0.00000 -0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 -0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 -0.00000 0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 -0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 -0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 -0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 -0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 -0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 -0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 -0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 -0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 -0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 -0.00000 0.00000 1.88478 A21 1.91841 -0.00000 -0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 -0.00000 0.00000 0.00000 1.90278 A23 1.88356 0.00000 -0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 -0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 -0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 -0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 -0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 0.00000 1.89956 A34 1.89710 -0.00000 -0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17762 0.00000 -0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 0.00000 -0.00000 0.00000 -0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 -0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 -0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07269 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 -0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 -0.00000 0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 -0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 -0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 0.00000 2.12328 A53 2.09242 0.00000 -0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 -0.00000 0.00000 -0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 -0.00000 -0.00000 -0.00000 1.92203 A58 2.11032 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 -0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 0.00000 2.06930 A61 2.08622 -0.00000 -0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 -0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 -0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 -0.00000 0.00000 0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 -0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 -0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 -0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 -0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 0.00000 2.10450 A75 2.09019 -0.00000 -0.00000 0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 -0.00000 0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 0.00000 2.10281 A80 2.08956 0.00000 -0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 -0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 -0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00002 -0.00002 0.00525 D2 -3.12071 -0.00000 0.00000 -0.00001 -0.00001 -3.12072 D3 -0.00481 0.00000 -0.00000 0.00002 0.00002 -0.00479 D4 3.12487 0.00000 -0.00001 0.00001 0.00000 3.12487 D5 -2.84285 0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 -0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00361 0.00000 -0.00000 0.00001 0.00000 3.00362 D9 0.01504 0.00000 -0.00000 0.00001 0.00001 0.01504 D10 -1.01686 0.00000 -0.00000 0.00000 -0.00000 -1.01687 D11 1.05958 0.00000 -0.00000 0.00000 -0.00000 1.05958 D12 3.12965 0.00000 -0.00000 0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 -0.00000 -0.00000 -0.00000 1.93617 D14 -2.27056 -0.00000 -0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 -0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 -0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 -0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00002 0.00002 -0.00411 D21 3.12128 0.00000 -0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 -0.00000 0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 -0.00000 0.00000 -0.00001 -0.00001 -0.00322 D25 3.13082 0.00000 -0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00001 -0.00001 0.01893 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00969 0.00000 -0.00000 0.00001 0.00001 -0.00967 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 -0.00000 0.00000 0.00000 -0.91612 D31 1.23792 0.00000 -0.00000 0.00000 0.00000 1.23793 D32 -2.99482 -0.00000 -0.00000 0.00000 -0.00000 -2.99482 D33 -2.98587 -0.00000 -0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 0.00000 -0.00000 0.00000 0.00000 -0.83182 D35 1.21861 -0.00000 -0.00000 0.00000 -0.00000 1.21861 D36 1.18900 0.00000 -0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 -0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 -0.00000 -0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 -0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 -0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 -0.00000 -0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 -0.00000 -0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 -0.00000 0.00000 -0.00000 -0.88909 D45 -0.88091 0.00000 -0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 -0.00000 0.00000 0.00000 1.21289 D48 -3.04498 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 -0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 -0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 -0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 -0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 -0.00000 -0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 -0.00000 -0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 0.00000 -0.00000 0.00000 -0.00000 -1.04854 D58 3.13723 0.00000 -0.00000 0.00000 -0.00000 3.13723 D59 1.04265 0.00000 -0.00000 0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 -0.00000 0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 -0.00000 0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 -0.00000 0.00000 -0.00000 -1.02879 D63 1.88658 -0.00000 -0.00000 -0.00001 -0.00001 1.88657 D64 -1.23761 0.00000 -0.00000 0.00001 0.00001 -1.23761 D65 -2.23445 -0.00000 -0.00000 -0.00001 -0.00001 -2.23446 D66 0.92454 0.00000 -0.00000 0.00001 0.00001 0.92455 D67 -0.14731 -0.00000 -0.00000 -0.00001 -0.00001 -0.14732 D68 3.01168 0.00000 -0.00000 0.00001 0.00001 3.01169 D69 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 0.00000 0.00000 -0.00000 -0.00000 3.12959 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 -0.00000 0.00000 0.00000 -3.13204 D74 0.01663 -0.00000 -0.00000 0.00000 0.00000 0.01663 D75 0.00258 -0.00000 -0.00000 -0.00000 -0.00000 0.00257 D76 -3.13194 -0.00000 -0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 -0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 -0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 -0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 -0.00000 0.00000 0.00000 0.00114 D82 -3.14128 0.00000 -0.00000 0.00000 0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00369 -0.00000 0.00000 -0.00002 -0.00002 0.00367 D86 -3.12476 -0.00000 0.00001 -0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 -0.00000 -0.00001 -0.00002 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95827 0.00000 0.00005 0.00000 0.00006 -2.95822 D90 0.18618 0.00000 0.00005 0.00000 0.00006 0.18623 D91 0.20048 0.00000 0.00006 -0.00000 0.00006 0.20054 D92 -2.93826 0.00000 0.00006 -0.00000 0.00006 -2.93820 D93 -3.14132 0.00000 -0.00000 0.00000 0.00000 -3.14132 D94 0.00087 -0.00000 -0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 0.00000 -0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00001 0.00000 0.00001 0.02616 D103 0.00902 0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00001 0.00000 0.00001 -3.11828 D105 3.13129 -0.00000 -0.00000 0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 -0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 -0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 -0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 -0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 -0.00000 -0.00000 -0.00001 3.12314 D112 -0.01171 -0.00000 -0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 0.00000 0.00000 -0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 -0.00000 0.00000 3.13969 D116 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 -0.00000 -0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 -0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.839042D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748104 -1.666332 2.622486 2 9 0 -3.555397 -0.966408 1.769296 3 9 0 -6.962339 -0.892104 -1.447329 4 8 0 -0.771058 0.250101 -1.225938 5 7 0 -2.107285 1.983593 0.748223 6 7 0 1.548475 -1.080827 0.259656 7 7 0 -1.831398 2.689219 -0.369669 8 7 0 -3.692635 3.487773 0.625273 9 7 0 8.589017 0.983229 -1.724632 10 6 0 -1.492579 -0.226756 -0.115884 11 6 0 -0.878226 -1.597559 0.293012 12 6 0 -1.353530 0.788750 1.046292 13 6 0 -2.971504 -0.419544 -0.464817 14 6 0 -0.803507 -2.546906 -0.904046 15 6 0 0.481440 -1.427270 0.908639 16 6 0 -3.932298 -0.775421 0.481626 17 6 0 -3.422678 -0.232979 -1.772410 18 6 0 2.645158 -0.978009 1.082926 19 6 0 -5.275447 -0.939929 0.183828 20 6 0 -4.760322 -0.388429 -2.123519 21 6 0 -3.225105 2.461879 1.316274 22 6 0 2.398284 -1.257584 2.404487 23 6 0 -5.667546 -0.739278 -1.133402 24 6 0 3.930253 -0.573912 0.500099 25 6 0 -2.810309 3.580032 -0.396363 26 6 0 5.129165 -0.655860 1.223949 27 6 0 3.962948 -0.088731 -0.816015 28 6 0 6.328588 -0.255223 0.657055 29 6 0 5.157634 0.313129 -1.393422 30 6 0 6.348405 0.233661 -0.657670 31 6 0 7.583534 0.646736 -1.246546 32 1 0 -1.543337 -2.020639 1.053521 33 1 0 -0.298602 1.051318 1.156141 34 1 0 -1.723737 0.385128 1.987496 35 1 0 -0.125569 -2.143525 -1.657496 36 1 0 -1.792202 -2.676844 -1.352159 37 1 0 -0.433343 -3.525592 -0.587625 38 1 0 -0.968631 1.203501 -1.299703 39 1 0 -2.689897 0.035169 -2.525502 40 1 0 -5.988764 -1.212163 0.953031 41 1 0 -5.102126 -0.241722 -3.142308 42 1 0 -3.647405 2.040619 2.217578 43 1 0 3.080204 -1.234545 3.243035 44 1 0 -2.879186 4.322344 -1.179254 45 1 0 5.130930 -1.048405 2.236108 46 1 0 3.033761 -0.031032 -1.373124 47 1 0 7.253812 -0.322638 1.220363 48 1 0 5.177844 0.690807 -2.410783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442741 0.000000 3 F 8.752929 4.686091 0.000000 4 O 4.559708 4.266599 6.299652 0.000000 5 N 4.998806 3.441239 6.054885 2.947509 0.000000 6 N 2.562494 5.323684 8.682360 3.059182 4.795201 7 N 5.880276 4.572850 6.349314 2.794067 1.350446 8 N 7.090403 4.600799 5.845508 4.737627 2.188837 9 N 9.348664 12.786532 15.666476 9.401977 11.023911 10 C 3.819909 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813457 12 C 3.595648 2.907152 6.364130 2.406750 1.443829 13 C 4.992134 2.373026 4.137077 2.422745 2.827262 14 C 3.952131 4.149414 6.400371 2.815655 4.995524 15 C 1.750866 4.153213 7.826036 2.989773 4.285000 16 C 5.223329 1.355221 3.593833 3.736430 3.318721 17 C 6.226157 3.619283 3.615152 2.750107 3.605141 18 C 2.538276 6.238439 9.935471 4.302283 5.609709 19 C 6.538951 2.339440 2.347033 4.867560 4.347733 20 C 7.382436 4.115813 2.357923 4.138551 4.572964 21 C 5.876623 3.473827 5.731808 4.168591 1.341998 22 C 1.713969 5.994545 10.128738 5.049537 5.792115 23 C 7.491775 3.597001 1.341043 4.996301 4.861069 24 C 3.977936 7.602623 11.069882 5.075483 6.561575 25 C 7.021402 5.090713 6.192244 3.991889 2.086369 26 C 4.708572 8.707207 12.385314 6.452545 7.717463 27 C 4.964608 7.998729 10.972961 4.763786 6.602204 28 C 6.082430 9.971762 13.471555 7.362472 8.728377 29 C 6.284086 9.357185 12.179871 5.931392 7.756040 30 C 6.762600 10.267211 13.381585 7.142125 8.748571 31 C 8.187966 11.652181 14.628423 8.364027 9.983900 32 H 2.799623 2.381621 6.073996 3.308868 4.055258 33 H 3.260580 3.879935 7.413524 2.557238 2.075300 34 H 3.274400 2.286754 6.393145 3.354398 2.058640 35 H 4.394230 4.989211 6.953536 2.516415 5.171827 36 H 4.824116 3.972144 5.470345 3.102527 5.121578 37 H 3.893261 4.674583 7.092401 3.844132 5.910812 38 H 5.154288 4.562742 6.351211 0.976446 2.469631 39 H 6.420026 4.494167 4.502894 2.327446 3.853968 40 H 6.955483 2.578363 2.609984 5.840426 5.031966 41 H 8.335919 5.200134 2.599296 4.761566 5.390485 42 H 5.764195 3.041651 5.746407 4.830852 2.129372 43 H 2.451574 6.802574 11.089160 6.083430 6.594737 44 H 7.967101 6.092792 6.628309 4.585799 3.127419 45 H 4.443004 8.699248 12.642757 6.964578 7.987401 46 H 4.885011 7.359806 10.033393 3.818030 5.915166 47 H 6.789381 10.842268 14.475491 8.408981 9.652552 48 H 7.107214 9.822877 12.280794 6.081736 8.045105 6 7 8 9 10 6 N 0.000000 7 N 5.102238 0.000000 8 N 6.962400 2.256502 0.000000 9 N 7.600458 10.645720 12.752794 0.000000 10 C 3.180955 2.946543 4.380330 10.280598 0.000000 11 C 2.481331 4.441187 5.821674 10.017986 1.556831 12 C 3.540586 2.417661 3.596303 10.323279 1.549593 13 C 4.625188 3.312598 4.120128 11.713264 1.531712 14 C 3.005896 5.362753 6.863179 10.067508 2.545411 15 C 1.296058 4.891704 6.454521 8.858749 2.527376 16 C 5.493762 4.140316 4.272341 12.835255 2.571047 17 C 5.436957 3.610969 4.434609 12.073205 2.543502 18 C 1.375158 5.966418 7.766612 6.859905 4.372916 19 C 6.825798 5.033742 4.722787 14.126717 3.861158 20 C 6.779370 4.596358 4.870396 13.425551 3.838605 21 C 6.037737 2.199207 1.322319 12.288490 3.504495 22 C 2.313810 6.415871 7.923592 7.771489 4.749072 23 C 7.357189 5.201337 4.986098 14.372410 4.327629 24 C 2.446966 6.678408 8.638366 5.392420 5.468734 25 C 6.415057 1.323830 1.353053 11.766576 4.038158 26 C 3.732532 7.885341 9.764848 4.832320 6.769547 27 C 2.823296 6.441325 8.571852 4.834790 5.502000 28 C 4.867138 8.735518 10.697474 3.509378 7.859319 29 C 4.207352 7.452546 9.616692 3.511854 6.793299 30 C 5.060503 8.545284 10.632858 2.592412 7.873153 31 C 6.455622 9.673758 11.778250 1.163095 9.187884 32 H 3.327578 4.928611 5.928362 10.927304 2.141985 33 H 2.959970 2.712983 4.211602 9.343086 2.162661 34 H 3.980179 3.297977 3.919007 10.976816 2.202735 35 H 2.758119 5.284294 7.046028 9.258785 2.814123 36 H 4.037987 5.455406 6.747176 11.013836 2.760631 37 H 3.259197 6.373848 7.828244 10.150135 3.496690 38 H 3.739730 1.953634 4.042725 9.569625 1.929141 39 H 5.192913 3.525425 4.780517 11.346987 2.703412 40 H 7.570204 5.852693 5.241091 14.983368 4.725388 41 H 7.517177 5.193805 5.485478 13.818745 4.710446 42 H 6.369777 3.226828 2.152147 12.899191 3.902476 43 H 3.357138 7.250613 8.661658 7.742303 5.762666 44 H 7.132244 2.102471 2.148144 11.956873 4.873166 45 H 4.091625 8.320692 10.051219 5.636787 7.076570 46 H 2.444200 5.663608 7.849840 5.658016 4.701778 47 H 5.835124 9.702604 11.605949 3.487271 8.848395 48 H 4.841719 7.568967 9.783969 3.491764 7.113580 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518697 2.522154 0.000000 14 C 1.529638 3.902941 3.069007 0.000000 15 C 1.502228 2.880418 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482001 17 C 3.549969 3.642854 1.395767 3.601163 4.884311 18 C 3.663611 4.371760 5.852716 4.278176 2.216729 19 C 4.447466 4.371911 2.449428 4.874843 5.822766 20 C 4.729935 4.799967 2.439699 4.669318 6.144042 21 C 4.799369 2.524884 3.396939 5.990149 5.387961 22 C 3.912727 4.484226 6.145717 4.781235 2.437344 23 C 5.070393 5.069188 2.796047 5.194131 6.515619 24 C 4.920591 5.483935 6.970591 5.317218 3.576232 25 C 5.569167 3.463338 4.003409 6.467176 6.132839 26 C 6.151600 6.644080 8.278201 6.580350 4.721847 27 C 5.190710 5.701149 6.951216 5.363718 4.109382 28 C 7.339794 7.762495 9.368955 7.652165 5.968763 29 C 6.551824 6.969483 8.214743 6.629818 5.495022 30 C 7.515408 7.907681 9.344762 7.677375 6.295498 31 C 8.888672 9.227589 10.637522 8.981041 7.706235 32 H 1.095328 2.815802 2.628405 2.157864 2.114900 33 H 2.845612 1.092650 3.454757 4.176903 2.610196 34 H 2.741753 1.088957 2.866750 4.219557 3.051479 35 H 2.160799 4.173319 3.534677 1.090872 2.732495 36 H 2.169515 4.237375 2.696949 1.093255 3.441234 37 H 2.165815 4.704251 4.013088 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774833 3.728329 39 H 3.727193 3.887348 2.128965 3.585345 4.897901 40 H 5.167373 5.049529 3.426718 5.667201 6.473931 41 H 5.610797 5.714736 3.426387 5.366732 6.999422 42 H 4.960711 2.863730 3.701958 6.235198 5.548598 43 H 4.950111 5.345784 7.143918 5.831277 3.498589 44 H 6.420020 4.446006 4.796296 7.181280 6.979339 45 H 6.339334 6.843904 8.563872 6.879216 4.850100 46 H 4.531408 5.076805 6.085982 4.612405 3.697332 47 H 8.283444 8.680543 10.363702 8.624434 6.868945 48 H 7.015918 7.390521 8.451718 6.966319 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607990 6.747344 0.000000 19 C 1.385567 2.785570 7.971563 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417143 4.103811 6.807882 4.130210 4.723698 22 C 6.633713 7.237395 1.373183 7.994897 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865155 7.703644 1.467805 9.218401 9.079861 25 C 4.582542 4.099702 7.261277 5.181079 4.747031 26 C 9.092604 9.071440 2.508776 10.460330 10.444090 27 C 8.030587 7.448690 2.476563 9.331247 8.825805 28 C 10.275562 10.049378 3.777756 11.633848 11.432991 29 C 9.344925 8.606023 3.756578 10.625774 9.969508 30 C 10.392743 9.845530 4.267535 11.713214 11.222278 31 C 11.731304 11.053829 5.696823 13.035217 12.418190 32 H 2.754045 3.835823 4.316415 3.981576 4.806942 33 H 4.122584 4.470535 3.576206 5.447885 5.721538 34 H 2.914148 4.171972 4.665150 4.198052 5.169109 35 H 4.575887 3.812391 4.067588 5.600033 4.977799 36 H 3.399734 2.967750 5.339087 4.184391 3.826432 37 H 4.577055 4.602298 4.331062 5.543173 5.560892 38 H 3.984041 2.882581 4.847203 5.034265 4.194023 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320358 4.597799 7.070778 3.958577 5.097449 43 H 7.550587 8.273168 2.218366 8.902947 9.538851 44 H 5.463953 4.625818 7.983080 5.940672 5.159622 45 H 9.235520 9.481421 2.741139 10.607371 10.829533 46 H 7.247082 6.471926 2.660820 8.502537 7.838276 47 H 11.219617 11.088380 4.657047 12.587207 12.470978 48 H 9.670085 8.673516 4.626602 10.893237 10.000721 21 22 23 24 25 21 C 0.000000 22 C 6.829430 0.000000 23 C 4.713156 8.822863 0.000000 24 C 7.815453 2.537918 9.737218 0.000000 25 C 2.086972 7.640466 5.231010 7.968316 0.000000 26 C 8.917546 3.035367 11.051381 1.402877 9.143491 27 C 7.919619 3.766434 9.657658 1.403077 7.714463 28 C 9.954409 4.416508 12.138669 2.424502 9.966860 29 C 9.068070 4.950280 10.879324 2.424609 8.669192 30 C 10.025642 5.215753 12.064659 2.800011 9.754410 31 C 11.255641 6.621427 13.323849 4.229328 10.833236 32 H 4.794825 4.236005 4.840828 5.688540 5.922406 33 H 3.252651 3.763322 6.105227 4.577661 3.887587 34 H 2.649064 4.456842 5.153438 5.924500 4.131687 35 H 6.297633 4.863581 5.741088 4.854749 6.446502 36 H 5.964916 5.804038 4.338238 6.371787 6.410818 37 H 6.875215 4.702627 5.954687 5.379268 7.495095 38 H 3.676755 5.578000 5.087420 5.513397 3.139379 39 H 4.575436 7.201776 3.376996 7.304220 4.136881 40 H 4.611761 8.511836 2.163332 9.949844 5.906655 41 H 5.541807 9.383766 2.145451 9.744811 5.234352 42 H 1.080808 6.889372 4.799778 8.197952 3.146937 43 H 7.558629 1.081069 9.793959 2.946645 8.433476 44 H 3.131877 8.475287 5.779020 8.553479 1.081059 45 H 9.109967 2.745808 11.316194 2.163446 9.561151 46 H 7.254024 4.022264 8.733374 2.146481 6.938804 47 H 10.842990 5.084528 13.140597 3.409980 10.914722 48 H 9.361474 5.891435 11.013597 3.410165 8.730182 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812778 6.127529 8.077196 7.505800 8.383892 33 H 5.690317 4.832176 6.773167 6.067595 6.938384 34 H 6.973443 6.357877 8.186578 7.667402 8.495841 35 H 6.174795 4.652552 7.111890 5.832420 6.968716 36 H 7.656763 6.333051 8.709100 7.565835 8.673110 37 H 6.516031 5.584940 7.613689 6.829650 7.754289 38 H 6.856323 5.120966 7.694556 6.191339 7.408901 39 H 8.699059 6.870084 9.567971 7.933638 9.231419 40 H 11.135134 10.169965 12.358014 11.492369 12.525594 41 H 11.131712 9.360055 12.045604 10.422531 11.726640 42 H 9.235068 8.464886 10.355027 9.672242 10.556911 43 H 2.934250 4.309062 4.265954 5.311097 5.296439 44 H 9.730960 8.148885 10.445538 8.983883 10.106325 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250131 3.316145 0.000000 34 H 9.856609 2.586999 1.779317 0.000000 35 H 8.208818 3.061827 4.260695 4.715314 0.000000 36 H 9.947952 2.505961 4.735146 4.531408 1.776324 37 H 9.061612 2.488038 4.899693 4.856964 1.774671 38 H 8.570434 4.032744 2.550151 3.470676 3.470065 39 H 10.370782 4.283731 4.506146 4.628508 3.475043 40 H 13.874470 4.519463 6.127197 4.670323 6.485317 41 H 12.857264 5.782258 6.574379 6.174248 5.530610 42 H 11.835416 4.719740 3.649637 2.548351 6.702731 43 H 6.631405 5.175814 4.582208 5.222793 5.926081 44 H 11.089776 6.855889 4.776305 5.183149 7.044047 45 H 4.584501 6.847598 5.920725 7.007373 6.632512 46 H 4.601719 5.549502 4.321263 5.839584 3.811150 47 H 2.670963 8.961076 7.676642 9.038020 8.127297 48 H 2.672963 8.032908 6.545561 8.189634 6.060286 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967127 4.812267 0.000000 39 H 3.088301 4.639658 2.414609 0.000000 40 H 5.007028 6.211946 6.009324 4.953640 0.000000 41 H 4.482193 6.253618 4.750751 2.505188 4.301126 42 H 6.199941 7.012993 4.499763 5.237887 4.202574 43 H 6.851013 5.680482 6.555426 8.257255 9.353652 44 H 7.085201 8.241498 3.659496 4.497565 6.696782 45 H 7.966005 6.713498 7.401195 9.220217 11.194673 46 H 5.503697 4.984955 4.189106 5.838889 9.392126 47 H 9.694871 8.521742 8.734324 10.631880 13.275110 48 H 7.813021 7.251713 6.267097 7.895845 11.816500 41 42 43 44 45 41 H 0.000000 42 H 6.004471 0.000000 43 H 10.426353 7.552417 0.000000 44 H 5.442954 4.163520 9.270922 0.000000 45 H 11.588509 9.305998 2.292166 10.230914 0.000000 46 H 8.328689 7.862752 4.770695 7.345231 4.296478 47 H 13.103765 11.198927 4.726709 11.402266 2.462743 48 H 10.348069 10.056279 6.330303 8.923029 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864519 0.0631488 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4998253372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4454769090 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 0.000004 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2984 209. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2237 2104. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000602 -0.000001953 -0.000000702 2 9 0.000000188 -0.000000222 0.000000309 3 9 -0.000000252 0.000000888 0.000000787 4 8 -0.000000189 0.000000414 0.000000207 5 7 0.000000036 -0.000000078 0.000000672 6 7 0.000000018 -0.000000817 -0.000000636 7 7 0.000000734 0.000000835 0.000001516 8 7 0.000000950 0.000000690 0.000002147 9 7 -0.000000155 -0.000000207 -0.000000958 10 6 -0.000000068 0.000000147 0.000000101 11 6 -0.000000092 -0.000000002 -0.000000302 12 6 0.000000155 -0.000000071 0.000000400 13 6 -0.000000078 0.000000337 0.000000297 14 6 -0.000000264 0.000000326 -0.000000463 15 6 -0.000000108 0.000000758 -0.000000265 16 6 0.000000029 0.000000152 0.000000295 17 6 -0.000000246 0.000000688 0.000000476 18 6 0.000000172 -0.000000892 -0.000000703 19 6 -0.000000019 0.000000334 0.000000545 20 6 -0.000000285 0.000000907 0.000000606 21 6 0.000000143 -0.000000373 0.000000970 22 6 0.000000006 0.000000074 -0.000000409 23 6 -0.000000246 0.000000727 0.000000624 24 6 0.000000132 -0.000000560 -0.000000711 25 6 -0.000000463 -0.000000608 0.000000552 26 6 0.000000177 -0.000000660 -0.000000863 27 6 -0.000000131 -0.000000140 -0.000000619 28 6 0.000000066 -0.000000675 -0.000001011 29 6 -0.000000086 0.000000010 -0.000000613 30 6 -0.000000005 -0.000000302 -0.000000862 31 6 -0.000000222 -0.000000293 -0.000000874 32 1 0.000000019 -0.000000223 -0.000000321 33 1 0.000000235 -0.000000263 0.000000332 34 1 0.000000326 -0.000000383 0.000000363 35 1 -0.000000397 0.000000436 -0.000000520 36 1 -0.000000382 0.000000502 -0.000000409 37 1 -0.000000348 0.000000182 -0.000000858 38 1 -0.000000094 0.000000354 0.000000475 39 1 -0.000000368 0.000000849 0.000000422 40 1 0.000000046 0.000000189 0.000000556 41 1 -0.000000463 0.000001199 0.000000689 42 1 0.000000492 -0.000000321 0.000001030 43 1 0.000000342 -0.000001004 -0.000000736 44 1 0.000000193 0.000000560 0.000001569 45 1 0.000000259 -0.000000954 -0.000001021 46 1 -0.000000213 0.000000110 -0.000000431 47 1 0.000000148 -0.000000879 -0.000001114 48 1 -0.000000294 0.000000214 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002147 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000665 RMS 0.000000118 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= 1.18D-11 DEPred=-4.84D-11 R=-2.44D-01 Trust test=-2.44D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-4.60344118D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960879D-03 Quartic linear search produced a step of -0.57121. Iteration 1 RMS(Cart)= 0.00001014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 -0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 -0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 0.00000 0.00000 -0.00000 0.00000 2.72844 R9 2.53601 -0.00000 -0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 -0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 -0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 0.00000 -0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 0.00000 2.89452 R19 2.89060 -0.00000 -0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 0.00000 2.83880 R21 2.06987 -0.00000 -0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 -0.00000 0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 -0.00000 0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 -0.00000 0.00000 -0.00000 2.06575 R29 2.61834 0.00000 -0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 -0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 -0.00000 0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 -0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 -0.00000 0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 -0.00000 0.00000 2.04807 R36 2.62290 -0.00000 -0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 -0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 -0.00000 0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 -0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 -0.00000 0.00000 2.04291 R43 2.61882 -0.00000 -0.00000 0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 0.00000 -0.00000 0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 -0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 -0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 -0.00000 0.00000 -0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 -0.00000 0.00000 1.91170 A5 2.26842 -0.00000 -0.00000 0.00000 0.00000 2.26842 A6 1.95712 -0.00000 0.00000 -0.00000 0.00000 1.95712 A7 1.78977 -0.00000 -0.00000 0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 -0.00000 0.00000 1.78944 A9 1.87888 0.00000 -0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 -0.00000 0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 -0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 0.00000 1.91769 A15 1.93929 -0.00000 -0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 -0.00000 0.00000 -0.00000 1.92500 A19 1.91059 0.00000 -0.00000 0.00000 -0.00000 1.91059 A20 1.88478 -0.00000 -0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 -0.00000 0.00000 1.91841 A22 1.90278 -0.00000 -0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 0.00000 0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 0.00000 1.95500 A26 1.90753 0.00000 -0.00000 0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 -0.00000 0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 -0.00000 0.00000 -0.00000 1.92875 A32 1.92375 0.00000 -0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 -0.00000 0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 -0.00000 0.00000 1.89491 A36 1.98368 -0.00000 -0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 0.00000 2.17761 A39 2.08186 0.00000 -0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 -0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 0.00000 2.05467 A44 2.09660 -0.00000 -0.00000 0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 -0.00000 0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 -0.00000 0.00000 -0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 0.00000 0.00000 -0.00000 0.00000 2.11215 A50 2.12185 -0.00000 -0.00000 0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 -0.00000 0.00000 2.06749 A52 2.12328 -0.00000 -0.00000 0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 -0.00000 0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 -0.00000 0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 0.00000 0.00000 -0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 0.00000 1.92203 A58 2.11033 -0.00000 -0.00000 0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 -0.00000 0.00000 2.25076 A60 2.06930 0.00000 -0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 0.00000 2.08622 A62 2.12766 -0.00000 -0.00000 0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 -0.00000 0.00000 2.12618 A64 2.08067 -0.00000 -0.00000 0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 -0.00000 0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 -0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 -0.00000 0.00000 0.00000 2.12206 A68 2.15565 0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 0.00000 2.09853 A71 2.07661 -0.00000 -0.00000 0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 0.00000 2.10711 A73 2.07157 -0.00000 -0.00000 0.00000 -0.00000 2.07157 A74 2.10450 0.00000 -0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 0.00000 2.09081 A79 2.10281 -0.00000 -0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 -0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 -0.00000 0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 0.00000 2.09596 A84 3.14069 -0.00000 -0.00000 0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 -0.00000 0.00000 0.00000 3.14090 D1 0.00525 0.00000 0.00001 0.00000 0.00002 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D3 -0.00479 -0.00000 -0.00001 -0.00000 -0.00001 -0.00481 D4 3.12487 -0.00000 -0.00000 -0.00000 -0.00000 3.12487 D5 -2.84284 -0.00000 -0.00000 0.00000 -0.00000 -2.84285 D6 -0.75878 0.00000 -0.00000 0.00000 -0.00000 -0.75878 D7 1.35409 0.00000 -0.00000 0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 -0.00000 -0.00000 -0.00000 3.00362 D9 0.01504 -0.00000 -0.00000 -0.00000 -0.00001 0.01504 D10 -1.01687 -0.00000 0.00000 -0.00000 0.00000 -1.01686 D11 1.05958 -0.00000 0.00000 -0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 -0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 -0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00411 -0.00000 -0.00001 -0.00000 -0.00001 -0.00412 D21 3.12128 -0.00000 -0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 D23 -3.12615 0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00322 0.00000 0.00001 0.00000 0.00001 -0.00321 D25 3.13082 -0.00000 -0.00000 -0.00000 -0.00000 3.13082 D26 0.01893 0.00000 0.00000 0.00000 0.00001 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00967 -0.00000 -0.00001 -0.00000 -0.00001 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 -0.00000 0.00000 -0.00000 -0.91612 D31 1.23793 -0.00000 -0.00000 0.00000 -0.00000 1.23792 D32 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 -0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 -0.00000 -0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 0.00000 0.00000 -0.00000 0.00000 1.21861 D36 1.18900 -0.00000 -0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 -0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 -0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 -0.00000 -0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 -0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 -0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 0.00000 -0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 -0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 -0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 -0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 0.00000 -0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 -0.00000 0.00000 -0.00000 -3.04498 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 -0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 0.00000 -1.02879 D63 1.88657 0.00000 0.00001 0.00000 0.00001 1.88658 D64 -1.23761 -0.00000 -0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 0.00000 0.00001 0.00000 0.00001 -2.23446 D66 0.92455 -0.00000 -0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 0.00000 0.00001 0.00000 0.00001 -0.14732 D68 3.01169 -0.00000 -0.00000 -0.00000 -0.00001 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12959 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 -0.00000 0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 -0.00000 0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 -0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 -0.00000 -0.00000 -0.00000 0.01663 D75 0.00257 0.00000 0.00000 -0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 -0.00000 0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 -0.00000 0.00000 -0.00000 3.13549 D84 -0.00693 0.00000 -0.00000 0.00000 -0.00000 -0.00693 D85 0.00367 0.00000 0.00001 0.00000 0.00001 0.00368 D86 -3.12476 0.00000 -0.00000 0.00000 -0.00000 -3.12476 D87 3.12871 0.00000 0.00001 0.00000 0.00001 3.12872 D88 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D89 -2.95822 -0.00000 -0.00003 0.00002 -0.00002 -2.95823 D90 0.18623 -0.00000 -0.00003 0.00002 -0.00002 0.18622 D91 0.20054 -0.00000 -0.00003 0.00002 -0.00001 0.20052 D92 -2.93820 0.00000 -0.00003 0.00002 -0.00001 -2.93821 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D95 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 -0.00000 0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 -0.00000 0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00000 0.00000 -0.00000 0.02616 D103 0.00902 -0.00000 -0.00000 0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 -0.00000 0.00000 -0.00000 -3.11829 D105 3.13128 -0.00000 0.00000 -0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 -0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 -0.00000 0.00000 -0.00753 D108 3.13730 0.00000 0.00000 -0.00000 0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 0.00000 -0.00434 D110 -3.13920 0.00000 -0.00000 0.00000 0.00000 -3.13920 D111 3.12314 0.00000 0.00000 -0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 -0.00000 0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D116 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 0.00000 0.00000 -0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 -0.00000 0.00000 -0.00565 D121 0.00340 -0.00000 -0.00000 0.00000 -0.00000 0.00340 D122 -3.14117 -0.00000 -0.00000 0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 -0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.275080D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666347 2.622482 2 9 0 -3.555398 -0.966412 1.769295 3 9 0 -6.962338 -0.892109 -1.447334 4 8 0 -0.771059 0.250108 -1.225935 5 7 0 -2.107290 1.983595 0.748228 6 7 0 1.548477 -1.080828 0.259655 7 7 0 -1.831402 2.689223 -0.369663 8 7 0 -3.692638 3.487776 0.625282 9 7 0 8.589020 0.983221 -1.724635 10 6 0 -1.492579 -0.226752 -0.115882 11 6 0 -0.878226 -1.597555 0.293010 12 6 0 -1.353534 0.788752 1.046296 13 6 0 -2.971504 -0.419542 -0.464817 14 6 0 -0.803505 -2.546899 -0.904051 15 6 0 0.481441 -1.427268 0.908638 16 6 0 -3.932299 -0.775422 0.481625 17 6 0 -3.422678 -0.232976 -1.772410 18 6 0 2.645160 -0.978010 1.082926 19 6 0 -5.275447 -0.939933 0.183825 20 6 0 -4.760321 -0.388428 -2.123521 21 6 0 -3.225109 2.461880 1.316281 22 6 0 2.398284 -1.257585 2.404486 23 6 0 -5.667545 -0.739280 -1.133405 24 6 0 3.930255 -0.573914 0.500098 25 6 0 -2.810316 3.580032 -0.396358 26 6 0 5.129164 -0.655845 1.223954 27 6 0 3.962953 -0.088750 -0.816021 28 6 0 6.328588 -0.255210 0.657059 29 6 0 5.157639 0.313108 -1.393430 30 6 0 6.348407 0.233656 -0.657672 31 6 0 7.583537 0.646729 -1.246549 32 1 0 -1.543336 -2.020638 1.053518 33 1 0 -0.298606 1.051322 1.156146 34 1 0 -1.723740 0.385128 1.987498 35 1 0 -0.125567 -2.143516 -1.657499 36 1 0 -1.792200 -2.676836 -1.352164 37 1 0 -0.433341 -3.525586 -0.587632 38 1 0 -0.968635 1.203508 -1.299699 39 1 0 -2.689896 0.035174 -2.525501 40 1 0 -5.988764 -1.212170 0.953027 41 1 0 -5.102124 -0.241721 -3.142309 42 1 0 -3.647408 2.040620 2.217585 43 1 0 3.080204 -1.234546 3.243036 44 1 0 -2.879194 4.322346 -1.179248 45 1 0 5.130928 -1.048376 2.236119 46 1 0 3.033768 -0.031063 -1.373135 47 1 0 7.253810 -0.322613 1.220372 48 1 0 5.177851 0.690773 -2.410795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559713 4.266599 6.299651 0.000000 5 N 4.998820 3.441241 6.054887 2.947509 0.000000 6 N 2.562493 5.323687 8.682361 3.059186 4.795208 7 N 5.880288 4.572851 6.349316 2.794067 1.350446 8 N 7.090417 4.600803 5.845517 4.737628 2.188837 9 N 9.348665 12.786536 15.666476 9.401980 11.023921 10 C 3.819915 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595660 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952127 4.149413 6.400367 2.815655 4.995524 15 C 1.750866 4.153215 7.826036 2.989774 4.285003 16 C 5.223334 1.355221 3.593833 3.736430 3.318722 17 C 6.226161 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935472 4.302286 5.609716 19 C 6.538955 2.339440 2.347033 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138550 4.572965 21 C 5.876637 3.473830 5.731814 4.168592 1.341998 22 C 1.713969 5.994547 10.128738 5.049538 5.792118 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602626 11.069883 5.075486 6.561583 25 C 7.021415 5.090712 6.192243 3.991887 2.086369 26 C 4.708572 8.707208 12.385315 6.452546 7.717463 27 C 4.964609 7.998735 10.972963 4.763793 6.602222 28 C 6.082430 9.971763 13.471556 7.362473 8.728379 29 C 6.284087 9.357191 12.179872 5.931398 7.756057 30 C 6.762601 10.267215 13.381586 7.142128 8.748580 31 C 8.187967 11.652185 14.628424 8.364030 9.983910 32 H 2.799622 2.381622 6.073995 3.308868 4.055260 33 H 3.260594 3.879935 7.413525 2.557238 2.075300 34 H 3.274414 2.286754 6.393145 3.354398 2.058640 35 H 4.394227 4.989211 6.953533 2.516414 5.171826 36 H 4.824113 3.972143 5.470341 3.102526 5.121577 37 H 3.893254 4.674582 7.092396 3.844132 5.910813 38 H 5.154296 4.562742 6.351211 0.976446 2.469631 39 H 6.420029 4.494167 4.502894 2.327446 3.853969 40 H 6.955487 2.578363 2.609984 5.840426 5.031968 41 H 8.335922 5.200134 2.599296 4.761566 5.390487 42 H 5.764209 3.041656 5.746415 4.830854 2.129372 43 H 2.451573 6.802575 11.089160 6.083431 6.594740 44 H 7.967114 6.092791 6.628308 4.585797 3.127419 45 H 4.443003 8.699248 12.642758 6.964577 7.987394 46 H 4.885012 7.359813 10.033396 3.818041 5.915193 47 H 6.789381 10.842268 14.475491 8.408980 9.652549 48 H 7.107215 9.822884 12.280796 6.081744 8.045128 6 7 8 9 10 6 N 0.000000 7 N 5.102245 0.000000 8 N 6.962407 2.256502 0.000000 9 N 7.600457 10.645731 12.752805 0.000000 10 C 3.180959 2.946543 4.380332 10.280601 0.000000 11 C 2.481331 4.441188 5.821677 10.017986 1.556832 12 C 3.540593 2.417661 3.596303 10.323287 1.549594 13 C 4.625191 3.312599 4.120132 11.713266 1.531712 14 C 3.005893 5.362753 6.863181 10.067504 2.545410 15 C 1.296058 4.891707 6.454525 8.858748 2.527378 16 C 5.493764 4.140317 4.272346 12.835257 2.571047 17 C 5.436959 3.610970 4.434615 12.073206 2.543502 18 C 1.375158 5.966425 7.766619 6.859905 4.372919 19 C 6.825800 5.033743 4.722794 14.126719 3.861158 20 C 6.779371 4.596360 4.870403 13.425551 3.838605 21 C 6.037744 2.199207 1.322319 12.288500 3.504496 22 C 2.313810 6.415874 7.923595 7.771490 4.749073 23 C 7.357190 5.201339 4.986105 14.372411 4.327629 24 C 2.446966 6.678416 8.638374 5.392421 5.468737 25 C 6.415064 1.323830 1.353053 11.766589 4.038156 26 C 3.732533 7.885340 9.764846 4.832320 6.769548 27 C 2.823295 6.441345 8.571871 4.834790 5.502006 28 C 4.867139 8.735519 10.697473 3.509378 7.859320 29 C 4.207351 7.452564 9.616710 3.511854 6.793304 30 C 5.060503 8.545294 10.632867 2.592412 7.873156 31 C 6.455621 9.673767 11.778260 1.163095 9.187887 32 H 3.327577 4.928612 5.928365 10.927303 2.141985 33 H 2.959979 2.712983 4.211601 9.343095 2.162661 34 H 3.980185 3.297977 3.919007 10.976824 2.202735 35 H 2.758117 5.284293 7.046029 9.258781 2.814122 36 H 4.037986 5.455404 6.747178 11.013831 2.760630 37 H 3.259193 6.373848 7.828246 10.150128 3.496690 38 H 3.739736 1.953634 4.042725 9.569632 1.929140 39 H 5.192915 3.525426 4.780522 11.346987 2.703412 40 H 7.570206 5.852694 5.241098 14.983370 4.725388 41 H 7.517178 5.193806 5.485485 13.818745 4.710446 42 H 6.369784 3.226828 2.152147 12.899200 3.902478 43 H 3.357138 7.250616 8.661660 7.742306 5.762667 44 H 7.132250 2.102471 2.148144 11.956886 4.873165 45 H 4.091628 8.320684 10.051208 5.636786 7.076569 46 H 2.444197 5.663638 7.849869 5.658016 4.701787 47 H 5.835126 9.702600 11.605943 3.487271 8.848395 48 H 4.841717 7.568992 9.783995 3.491764 7.113587 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880422 3.850288 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371767 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799371 2.524884 3.396942 5.990150 5.387964 22 C 3.912727 4.484230 6.145718 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194128 6.515619 24 C 4.920591 5.483942 6.970594 5.317216 3.576232 25 C 5.569167 3.463338 4.003407 6.467173 6.132841 26 C 6.151602 6.644080 8.278202 6.580354 4.721848 27 C 5.190708 5.701164 6.951221 5.363708 4.109380 28 C 7.339795 7.762497 9.368956 7.652167 5.968764 29 C 6.551823 6.969496 8.214747 6.629810 5.495021 30 C 7.515408 7.907688 9.344764 7.677372 6.295498 31 C 8.888671 9.227596 10.637525 8.981037 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610200 34 H 2.741755 1.088957 2.866750 4.219558 3.051483 35 H 2.160799 4.173320 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473931 41 H 5.610796 5.714737 3.426387 5.366728 6.999421 42 H 4.960714 2.863730 3.701962 6.235201 5.548602 43 H 4.950110 5.345787 7.143919 5.831277 3.498589 44 H 6.420019 4.446006 4.796294 7.181277 6.979341 45 H 6.339338 6.843900 8.563872 6.879225 4.850103 46 H 4.531405 5.076826 6.085988 4.612389 3.697330 47 H 8.283446 8.680541 10.363701 8.624439 6.868946 48 H 7.015915 7.390538 8.451723 6.966306 6.128703 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747346 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417147 4.103815 6.807889 4.130215 4.723703 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703646 1.467805 9.218403 9.079862 25 C 4.582541 4.099700 7.261285 5.181078 4.747029 26 C 9.092605 9.071440 2.508776 10.460331 10.444090 27 C 8.030592 7.448693 2.476563 9.331251 8.825807 28 C 10.275563 10.049378 3.777757 11.633849 11.432991 29 C 9.344929 8.606025 3.756578 10.625777 9.969509 30 C 10.392745 9.845532 4.267535 11.713216 11.222279 31 C 11.731307 11.053830 5.696823 13.035219 12.418190 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576214 5.447885 5.721538 34 H 2.914149 4.171972 4.665157 4.198052 5.169109 35 H 4.575886 3.812388 4.067586 5.600031 4.977796 36 H 3.399732 2.967746 5.339086 4.184388 3.826427 37 H 4.577053 4.602294 4.331059 5.543171 5.560888 38 H 3.984041 2.882580 4.847209 5.034264 4.194023 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320364 4.597804 7.070785 3.958584 5.097456 43 H 7.550588 8.273168 2.218366 8.902947 9.538851 44 H 5.463951 4.625816 7.983088 5.940671 5.159620 45 H 9.235520 9.481422 2.741140 10.607371 10.829534 46 H 7.247088 6.471930 2.660819 8.502542 7.838279 47 H 11.219617 11.088380 4.657048 12.587208 12.470978 48 H 9.670090 8.673519 4.626602 10.893241 10.000723 21 22 23 24 25 21 C 0.000000 22 C 6.829433 0.000000 23 C 4.713161 8.822863 0.000000 24 C 7.815461 2.537919 9.737219 0.000000 25 C 2.086972 7.640471 5.231009 7.968326 0.000000 26 C 8.917545 3.035367 11.051382 1.402877 9.143491 27 C 7.919638 3.766435 9.657661 1.403077 7.714484 28 C 9.954410 4.416508 12.138669 2.424502 9.966863 29 C 9.068088 4.950281 10.879326 2.424609 8.669213 30 C 10.025651 5.215754 12.064660 2.800011 9.754422 31 C 11.255651 6.621428 13.323850 4.229328 10.833248 32 H 4.794828 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763325 6.105228 4.577669 3.887588 34 H 2.649063 4.456846 5.153438 5.924507 4.131686 35 H 6.297634 4.863581 5.741086 4.854747 6.446499 36 H 5.964917 5.804038 4.338234 6.371785 6.410813 37 H 6.875216 4.702627 5.954684 5.379265 7.495092 38 H 3.676755 5.578002 5.087419 5.513404 3.139376 39 H 4.575439 7.201776 3.376996 7.304221 4.136879 40 H 4.611766 8.511837 2.163332 9.949847 5.906655 41 H 5.541811 9.383765 2.145451 9.744812 5.234351 42 H 1.080808 6.889375 4.799785 8.197959 3.146937 43 H 7.558632 1.081069 9.793959 2.946647 8.433480 44 H 3.131877 8.475291 5.779019 8.553489 1.081059 45 H 9.109959 2.745807 11.316194 2.163446 9.561143 46 H 7.254051 4.022265 8.733378 2.146481 6.938835 47 H 10.842985 5.084528 13.140597 3.409980 10.914719 48 H 9.361498 5.891436 11.013600 3.410165 8.730211 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812780 6.127527 8.077197 7.505798 8.383891 33 H 5.690317 4.832194 6.773169 6.067611 6.938393 34 H 6.973445 6.357890 8.186580 7.667414 8.495848 35 H 6.174799 4.652542 7.111891 5.832410 6.968712 36 H 7.656767 6.333042 8.709102 7.565827 8.673106 37 H 6.516036 5.584926 7.613691 6.829637 7.754283 38 H 6.856324 5.120980 7.694558 6.191351 7.408908 39 H 8.699059 6.870086 9.567971 7.933640 9.231420 40 H 11.135135 10.169969 12.358015 11.492373 12.525596 41 H 11.131713 9.360056 12.045604 10.422531 11.726640 42 H 9.235067 8.464903 10.355027 9.672258 10.556920 43 H 2.934250 4.309065 4.265955 5.311100 5.296442 44 H 9.730960 8.148907 10.445540 8.983905 10.106337 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250140 3.316146 0.000000 34 H 9.856617 2.587001 1.779317 0.000000 35 H 8.208814 3.061827 4.260696 4.715315 0.000000 36 H 9.947948 2.505960 4.735146 4.531408 1.776324 37 H 9.061606 2.488038 4.899694 4.856965 1.774671 38 H 8.570441 4.032745 2.550152 3.470676 3.470064 39 H 10.370783 4.283730 4.506146 4.628508 3.475040 40 H 13.874472 4.519463 6.127198 4.670323 6.485316 41 H 12.857264 5.782256 6.574380 6.174248 5.530606 42 H 11.835425 4.719745 3.649636 2.548351 6.702733 43 H 6.631408 5.175814 4.582211 5.222796 5.926081 44 H 11.089789 6.855888 4.776306 5.183149 7.044043 45 H 4.584501 6.847601 5.920719 7.007369 6.632521 46 H 4.601719 5.549499 4.321289 5.839602 3.811131 47 H 2.670963 8.961078 7.676640 9.038019 8.127302 48 H 2.672963 8.032905 6.545582 8.189649 6.060271 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088297 4.639654 2.414609 0.000000 40 H 5.007025 6.211944 6.009323 4.953640 0.000000 41 H 4.482188 6.253614 4.750751 2.505188 4.301126 42 H 6.199944 7.012997 4.499763 5.237892 4.202582 43 H 6.851013 5.680482 6.555428 8.257255 9.353653 44 H 7.085196 8.241495 3.659494 4.497563 6.696781 45 H 7.966013 6.713511 7.401193 9.220217 11.194673 46 H 5.503683 4.984932 4.189127 5.838893 9.392131 47 H 9.694875 8.521749 8.734323 10.631880 13.275110 48 H 7.813008 7.251695 6.267114 7.895847 11.816504 41 42 43 44 45 41 H 0.000000 42 H 6.004477 0.000000 43 H 10.426353 7.552419 0.000000 44 H 5.442952 4.163520 9.270926 0.000000 45 H 11.588509 9.305989 2.292163 10.230906 0.000000 46 H 8.328691 7.862777 4.770698 7.345263 4.296478 47 H 13.103764 11.198922 4.726709 11.402262 2.462742 48 H 10.348069 10.056300 6.330306 8.923060 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4990647898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4447164128 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3334 2810. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3212 511. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000192 -0.000000564 -0.000000489 2 9 0.000000198 -0.000000208 0.000000260 3 9 -0.000000276 0.000000896 0.000000781 4 8 -0.000000101 0.000000366 0.000000212 5 7 0.000000239 -0.000000023 0.000000914 6 7 -0.000000139 -0.000000130 -0.000000464 7 7 0.000000114 0.000000125 0.000000841 8 7 0.000000285 -0.000000078 0.000001402 9 7 -0.000000200 -0.000000215 -0.000000938 10 6 -0.000000042 0.000000102 0.000000144 11 6 -0.000000074 -0.000000014 -0.000000261 12 6 0.000000230 -0.000000221 0.000000409 13 6 -0.000000123 0.000000333 0.000000343 14 6 -0.000000301 0.000000285 -0.000000558 15 6 0.000000172 -0.000000446 -0.000000527 16 6 0.000000039 0.000000165 0.000000355 17 6 -0.000000250 0.000000709 0.000000477 18 6 0.000000011 -0.000000441 -0.000000694 19 6 -0.000000018 0.000000337 0.000000549 20 6 -0.000000311 0.000000911 0.000000592 21 6 0.000000401 -0.000000045 0.000001174 22 6 0.000000307 -0.000000972 -0.000000620 23 6 -0.000000221 0.000000713 0.000000629 24 6 0.000000088 -0.000000420 -0.000000654 25 6 0.000000335 0.000000481 0.000001490 26 6 0.000000153 -0.000000756 -0.000000890 27 6 -0.000000167 -0.000000074 -0.000000591 28 6 0.000000064 -0.000000671 -0.000000924 29 6 -0.000000168 -0.000000032 -0.000000678 30 6 -0.000000062 -0.000000323 -0.000000806 31 6 -0.000000015 -0.000000234 -0.000000972 32 1 0.000000005 -0.000000157 -0.000000292 33 1 0.000000284 -0.000000296 0.000000338 34 1 0.000000329 -0.000000408 0.000000369 35 1 -0.000000404 0.000000421 -0.000000518 36 1 -0.000000380 0.000000475 -0.000000432 37 1 -0.000000343 0.000000184 -0.000000850 38 1 -0.000000085 0.000000416 0.000000471 39 1 -0.000000358 0.000000852 0.000000413 40 1 0.000000050 0.000000190 0.000000556 41 1 -0.000000464 0.000001201 0.000000682 42 1 0.000000503 -0.000000310 0.000001054 43 1 0.000000403 -0.000001110 -0.000000734 44 1 0.000000172 0.000000510 0.000001557 45 1 0.000000246 -0.000000993 -0.000001014 46 1 -0.000000199 0.000000117 -0.000000427 47 1 0.000000169 -0.000000886 -0.000001117 48 1 -0.000000286 0.000000241 -0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001557 RMS 0.000000542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000026 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -8.19D-12 DEPred=-5.28D-11 R= 1.55D-01 Trust test= 1.55D-01 RLast= 4.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.64539733D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 -0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 -0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 -0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 -0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00001 -0.00001 0.00526 D2 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00481 0.00000 0.00000 0.00001 0.00001 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D21 3.12128 0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04855 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92454 D67 -0.14732 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95823 0.00000 0.00000 0.00002 0.00002 -2.95821 D90 0.18622 0.00000 0.00000 0.00002 0.00002 0.18624 D91 0.20052 0.00000 0.00000 0.00002 0.00002 0.20054 D92 -2.93821 0.00000 0.00000 0.00002 0.00002 -2.93819 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02616 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 -0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.659651D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666337 2.622485 2 9 0 -3.555398 -0.966408 1.769296 3 9 0 -6.962338 -0.892108 -1.447332 4 8 0 -0.771058 0.250103 -1.225936 5 7 0 -2.107288 1.983595 0.748224 6 7 0 1.548476 -1.080828 0.259656 7 7 0 -1.831400 2.689220 -0.369669 8 7 0 -3.692636 3.487775 0.625275 9 7 0 8.589018 0.983227 -1.724633 10 6 0 -1.492579 -0.226755 -0.115883 11 6 0 -0.878226 -1.597557 0.293013 12 6 0 -1.353532 0.788752 1.046293 13 6 0 -2.971504 -0.419544 -0.464817 14 6 0 -0.803506 -2.546904 -0.904046 15 6 0 0.481441 -1.427269 0.908640 16 6 0 -3.932298 -0.775421 0.481626 17 6 0 -3.422678 -0.232980 -1.772410 18 6 0 2.645159 -0.978009 1.082926 19 6 0 -5.275447 -0.939931 0.183827 20 6 0 -4.760321 -0.388431 -2.123521 21 6 0 -3.225107 2.461880 1.316276 22 6 0 2.398284 -1.257581 2.404488 23 6 0 -5.667545 -0.739280 -1.133404 24 6 0 3.930254 -0.573913 0.500099 25 6 0 -2.810313 3.580031 -0.396364 26 6 0 5.129166 -0.655864 1.223948 27 6 0 3.962949 -0.088730 -0.816014 28 6 0 6.328590 -0.255227 0.657053 29 6 0 5.157635 0.313130 -1.393422 30 6 0 6.348406 0.233659 -0.657671 31 6 0 7.583535 0.646734 -1.246547 32 1 0 -1.543337 -2.020637 1.053522 33 1 0 -0.298604 1.051321 1.156143 34 1 0 -1.723738 0.385130 1.987497 35 1 0 -0.125569 -2.143523 -1.657495 36 1 0 -1.792201 -2.676842 -1.352158 37 1 0 -0.433342 -3.525590 -0.587625 38 1 0 -0.968633 1.203503 -1.299702 39 1 0 -2.689896 0.035169 -2.525502 40 1 0 -5.988764 -1.212165 0.953029 41 1 0 -5.102124 -0.241725 -3.142309 42 1 0 -3.647407 2.040622 2.217580 43 1 0 3.080204 -1.234539 3.243037 44 1 0 -2.879191 4.322343 -1.179255 45 1 0 5.130932 -1.048411 2.236106 46 1 0 3.033762 -0.031030 -1.373123 47 1 0 7.253814 -0.322644 1.220361 48 1 0 5.177844 0.690810 -2.410782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442745 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559710 4.266599 6.299652 0.000000 5 N 4.998813 3.441239 6.054886 2.947509 0.000000 6 N 2.562494 5.323686 8.682360 3.059183 4.795206 7 N 5.880282 4.572850 6.349315 2.794067 1.350446 8 N 7.090410 4.600801 5.845513 4.737628 2.188836 9 N 9.348664 12.786534 15.666476 9.401978 11.023916 10 C 3.819912 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595654 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827262 14 C 3.952129 4.149413 6.400368 2.815655 4.995524 15 C 1.750866 4.153214 7.826036 2.989773 4.285001 16 C 5.223332 1.355221 3.593833 3.736430 3.318721 17 C 6.226159 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238441 9.935471 4.302284 5.609712 19 C 6.538954 2.339440 2.347034 4.867560 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876630 3.473828 5.731811 4.168591 1.341998 22 C 1.713969 5.994546 10.128738 5.049537 5.792116 23 C 7.491777 3.597001 1.341043 4.996301 4.861070 24 C 3.977936 7.602624 11.069882 5.075484 6.561579 25 C 7.021409 5.090712 6.192243 3.991888 2.086369 26 C 4.708572 8.707209 12.385315 6.452546 7.717468 27 C 4.964608 7.998730 10.972961 4.763787 6.602207 28 C 6.082430 9.971764 13.471556 7.362473 8.728383 29 C 6.284086 9.357187 12.179871 5.931393 7.756043 30 C 6.762600 10.267213 13.381585 7.142126 8.748575 31 C 8.187966 11.652183 14.628423 8.364028 9.983905 32 H 2.799622 2.381621 6.073996 3.308868 4.055259 33 H 3.260587 3.879935 7.413525 2.557238 2.075300 34 H 3.274407 2.286754 6.393145 3.354398 2.058640 35 H 4.394228 4.989211 6.953533 2.516415 5.171827 36 H 4.824114 3.972143 5.470342 3.102527 5.121577 37 H 3.893257 4.674582 7.092398 3.844132 5.910812 38 H 5.154292 4.562742 6.351211 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327446 3.853969 40 H 6.955485 2.578363 2.609984 5.840426 5.031966 41 H 8.335921 5.200134 2.599296 4.761567 5.390486 42 H 5.764202 3.041653 5.746412 4.830853 2.129372 43 H 2.451574 6.802575 11.089160 6.083429 6.594736 44 H 7.967108 6.092790 6.628307 4.585798 3.127419 45 H 4.443004 8.699251 12.642758 6.964579 7.987407 46 H 4.885011 7.359806 10.033393 3.818030 5.915168 47 H 6.789381 10.842270 14.475491 8.408982 9.652558 48 H 7.107214 9.822878 12.280793 6.081736 8.045107 6 7 8 9 10 6 N 0.000000 7 N 5.102243 0.000000 8 N 6.962404 2.256502 0.000000 9 N 7.600458 10.645725 12.752798 0.000000 10 C 3.180957 2.946543 4.380331 10.280600 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540590 2.417661 3.596302 10.323282 1.549594 13 C 4.625189 3.312598 4.120130 11.713265 1.531712 14 C 3.005894 5.362753 6.863180 10.067507 2.545410 15 C 1.296058 4.891706 6.454523 8.858749 2.527377 16 C 5.493763 4.140316 4.272343 12.835256 2.571047 17 C 5.436958 3.610970 4.434612 12.073205 2.543502 18 C 1.375158 5.966421 7.766616 6.859905 4.372917 19 C 6.825799 5.033742 4.722790 14.126718 3.861158 20 C 6.779371 4.596359 4.870400 13.425551 3.838605 21 C 6.037742 2.199207 1.322319 12.288494 3.504495 22 C 2.313810 6.415872 7.923592 7.771489 4.749072 23 C 7.357189 5.201338 4.986102 14.372410 4.327629 24 C 2.446966 6.678413 8.638370 5.392420 5.468736 25 C 6.415062 1.323830 1.353053 11.766582 4.038157 26 C 3.732532 7.885346 9.764853 4.832320 6.769549 27 C 2.823297 6.441328 8.571854 4.834790 5.502001 28 C 4.867138 8.735523 10.697479 3.509378 7.859321 29 C 4.207352 7.452549 9.616694 3.511854 6.793300 30 C 5.060503 8.545288 10.632862 2.592412 7.873154 31 C 6.455622 9.673762 11.778254 1.163095 9.187885 32 H 3.327577 4.928612 5.928363 10.927304 2.141985 33 H 2.959976 2.712983 4.211601 9.343090 2.162661 34 H 3.980183 3.297977 3.919007 10.976820 2.202735 35 H 2.758117 5.284294 7.046029 9.258784 2.814122 36 H 4.037986 5.455405 6.747177 11.013835 2.760630 37 H 3.259194 6.373848 7.828245 10.150133 3.496690 38 H 3.739733 1.953634 4.042726 9.569628 1.929140 39 H 5.192914 3.525425 4.780520 11.346987 2.703412 40 H 7.570205 5.852693 5.241094 14.983369 4.725387 41 H 7.517177 5.193806 5.485482 13.818744 4.710446 42 H 6.369781 3.226828 2.152147 12.899194 3.902477 43 H 3.357138 7.250612 8.661657 7.742303 5.762666 44 H 7.132248 2.102471 2.148144 11.956879 4.873166 45 H 4.091625 8.320698 10.051225 5.636787 7.076572 46 H 2.444201 5.663610 7.849841 5.658017 4.701778 47 H 5.835124 9.702610 11.605955 3.487271 8.848397 48 H 4.841720 7.568969 9.783970 3.491764 7.113580 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601161 4.884311 18 C 3.663611 4.371764 5.852717 4.278175 2.216729 19 C 4.447465 4.371911 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396941 5.990150 5.387962 22 C 3.912727 4.484227 6.145717 4.781235 2.437344 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483939 6.970592 5.317217 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132840 26 C 6.151600 6.644084 8.278202 6.580349 4.721847 27 C 5.190710 5.701152 6.951217 5.363717 4.109382 28 C 7.339794 7.762499 9.368956 7.652164 5.968763 29 C 6.551824 6.969485 8.214744 6.629818 5.495022 30 C 7.515408 7.907684 9.344763 7.677374 6.295498 31 C 8.888672 9.227592 10.637523 8.981041 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610198 34 H 2.741754 1.088957 2.866751 4.219557 3.051481 35 H 2.160799 4.173320 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728330 39 H 3.727193 3.887348 2.128965 3.585343 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473931 41 H 5.610796 5.714737 3.426387 5.366730 6.999421 42 H 4.960712 2.863730 3.701960 6.235199 5.548601 43 H 4.950111 5.345784 7.143918 5.831278 3.498589 44 H 6.420020 4.446006 4.796294 7.181278 6.979340 45 H 6.339334 6.843909 8.563873 6.879214 4.850100 46 H 4.531408 5.076806 6.085982 4.612405 3.697332 47 H 8.283444 8.680548 10.363703 8.624433 6.868945 48 H 7.015918 7.390523 8.451718 6.966318 6.128704 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747344 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417145 4.103813 6.807886 4.130213 4.723701 22 C 6.633713 7.237394 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387978 24 C 7.865156 7.703644 1.467805 9.218402 9.079861 25 C 4.582541 4.099701 7.261281 5.181078 4.747030 26 C 9.092606 9.071440 2.508776 10.460331 10.444090 27 C 8.030588 7.448690 2.476563 9.331248 8.825805 28 C 10.275564 10.049378 3.777757 11.633849 11.432991 29 C 9.344926 8.606023 3.756578 10.625774 9.969507 30 C 10.392744 9.845530 4.267535 11.713215 11.222278 31 C 11.731305 11.053829 5.696823 13.035218 12.418189 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576211 5.447885 5.721538 34 H 2.914149 4.171972 4.665154 4.198053 5.169109 35 H 4.575886 3.812389 4.067587 5.600031 4.977796 36 H 3.399732 2.967748 5.339086 4.184389 3.826429 37 H 4.577054 4.602295 4.331060 5.543172 5.560889 38 H 3.984041 2.882581 4.847206 5.034264 4.194023 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084566 42 H 3.320361 4.597802 7.070782 3.958581 5.097453 43 H 7.550588 8.273167 2.218366 8.902947 9.538851 44 H 5.463951 4.625817 7.983085 5.940671 5.159620 45 H 9.235522 9.481422 2.741140 10.607372 10.829534 46 H 7.247082 6.471926 2.660819 8.502537 7.838275 47 H 11.219619 11.088381 4.657047 12.587209 12.470979 48 H 9.670085 8.673516 4.626602 10.893237 10.000720 21 22 23 24 25 21 C 0.000000 22 C 6.829430 0.000000 23 C 4.713159 8.822863 0.000000 24 C 7.815457 2.537919 9.737218 0.000000 25 C 2.086972 7.640468 5.231009 7.968321 0.000000 26 C 8.917552 3.035367 11.051382 1.402877 9.143497 27 C 7.919622 3.766433 9.657658 1.403077 7.714466 28 C 9.954414 4.416508 12.138669 2.424502 9.966867 29 C 9.068073 4.950280 10.879324 2.424609 8.669196 30 C 10.025646 5.215753 12.064659 2.800011 9.754416 31 C 11.255645 6.621427 13.323849 4.229328 10.833242 32 H 4.794826 4.236005 4.840828 5.688540 5.922405 33 H 3.252651 3.763323 6.105228 4.577666 3.887587 34 H 2.649063 4.456843 5.153438 5.924504 4.131686 35 H 6.297633 4.863582 5.741086 4.854748 6.446501 36 H 5.964916 5.804038 4.338235 6.371786 6.410815 37 H 6.875215 4.702628 5.954685 5.379267 7.495093 38 H 3.676755 5.578000 5.087420 5.513400 3.139378 39 H 4.575438 7.201776 3.376996 7.304220 4.136880 40 H 4.611763 8.511837 2.163332 9.949846 5.906654 41 H 5.541810 9.383765 2.145451 9.744811 5.234351 42 H 1.080808 6.889372 4.799782 8.197956 3.146937 43 H 7.558629 1.081069 9.793959 2.946646 8.433476 44 H 3.131877 8.475288 5.779018 8.553484 1.081059 45 H 9.109973 2.745809 11.316195 2.163446 9.561158 46 H 7.254026 4.022263 8.733374 2.146481 6.938806 47 H 10.842996 5.084529 13.140598 3.409980 10.914730 48 H 9.361476 5.891434 11.013597 3.410165 8.730185 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812778 6.127529 8.077196 7.505800 8.383892 33 H 5.690322 4.832179 6.773172 6.067598 6.938388 34 H 6.973448 6.357879 8.186582 7.667405 8.495844 35 H 6.174794 4.652552 7.111888 5.832419 6.968715 36 H 7.656762 6.333051 8.709099 7.565835 8.673109 37 H 6.516028 5.584939 7.613687 6.829649 7.754287 38 H 6.856326 5.120968 7.694559 6.191341 7.408904 39 H 8.699059 6.870083 9.567971 7.933638 9.231419 40 H 11.135135 10.169966 12.358015 11.492370 12.525595 41 H 11.131712 9.360054 12.045604 10.422530 11.726639 42 H 9.235073 8.464889 10.355031 9.672245 10.556915 43 H 2.934251 4.309061 4.265955 5.311097 5.296439 44 H 9.730966 8.148889 10.445545 8.983887 10.106331 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250135 3.316145 0.000000 34 H 9.856613 2.587000 1.779317 0.000000 35 H 8.208818 3.061827 4.260696 4.715315 0.000000 36 H 9.947952 2.505960 4.735146 4.531407 1.776323 37 H 9.061611 2.488038 4.899694 4.856964 1.774671 38 H 8.570437 4.032744 2.550151 3.470676 3.470065 39 H 10.370782 4.283731 4.506146 4.628508 3.475040 40 H 13.874471 4.519463 6.127197 4.670323 6.485316 41 H 12.857264 5.782257 6.574380 6.174249 5.530607 42 H 11.835419 4.719742 3.649636 2.548351 6.702732 43 H 6.631405 5.175815 4.582208 5.222794 5.926081 44 H 11.089782 6.855888 4.776306 5.183149 7.044045 45 H 4.584501 6.847598 5.920731 7.007378 6.632511 46 H 4.601720 5.549502 4.321265 5.839585 3.811150 47 H 2.670963 8.961076 7.676648 9.038024 8.127296 48 H 2.672964 8.032908 6.545564 8.189636 6.060286 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812267 0.000000 39 H 3.088299 4.639656 2.414609 0.000000 40 H 5.007025 6.211945 6.009323 4.953640 0.000000 41 H 4.482190 6.253616 4.750751 2.505188 4.301126 42 H 6.199942 7.012995 4.499763 5.237890 4.202578 43 H 6.851014 5.680483 6.555425 8.257254 9.353653 44 H 7.085198 8.241496 3.659495 4.497564 6.696780 45 H 7.966003 6.713495 7.401198 9.220217 11.194674 46 H 5.503697 4.984954 4.189107 5.838888 9.392126 47 H 9.694869 8.521739 8.734327 10.631880 13.275111 48 H 7.813021 7.251713 6.267099 7.895844 11.816500 41 42 43 44 45 41 H 0.000000 42 H 6.004475 0.000000 43 H 10.426352 7.552416 0.000000 44 H 5.442953 4.163520 9.270922 0.000000 45 H 11.588509 9.306003 2.292169 10.230921 0.000000 46 H 8.328688 7.862754 4.770694 7.345233 4.296478 47 H 13.103765 11.198932 4.726710 11.402274 2.462743 48 H 10.348068 10.056280 6.330302 8.923032 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4994737691 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4451253593 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3395 3198. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1531 430. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000324 -0.000001113 -0.000000608 2 9 0.000000170 -0.000000203 0.000000233 3 9 -0.000000309 0.000000886 0.000000773 4 8 -0.000000187 0.000000391 0.000000192 5 7 0.000000163 -0.000000044 0.000000860 6 7 -0.000000119 -0.000000377 -0.000000450 7 7 0.000000322 0.000000371 0.000001150 8 7 0.000000524 0.000000271 0.000001673 9 7 -0.000000213 -0.000000220 -0.000000933 10 6 -0.000000041 0.000000089 0.000000184 11 6 -0.000000089 0.000000006 -0.000000212 12 6 0.000000259 -0.000000167 0.000000455 13 6 -0.000000135 0.000000334 0.000000266 14 6 -0.000000307 0.000000294 -0.000000524 15 6 0.000000071 0.000000033 -0.000000448 16 6 0.000000087 0.000000163 0.000000354 17 6 -0.000000194 0.000000705 0.000000551 18 6 0.000000081 -0.000000607 -0.000000738 19 6 0.000000008 0.000000332 0.000000589 20 6 -0.000000294 0.000000914 0.000000572 21 6 0.000000369 -0.000000211 0.000001030 22 6 0.000000215 -0.000000572 -0.000000559 23 6 -0.000000213 0.000000717 0.000000625 24 6 0.000000096 -0.000000482 -0.000000661 25 6 -0.000000003 0.000000090 0.000001124 26 6 0.000000178 -0.000000691 -0.000000903 27 6 -0.000000163 -0.000000116 -0.000000603 28 6 0.000000049 -0.000000697 -0.000000888 29 6 -0.000000199 -0.000000021 -0.000000686 30 6 -0.000000109 -0.000000350 -0.000000777 31 6 0.000000054 -0.000000207 -0.000001006 32 1 0.000000037 -0.000000181 -0.000000336 33 1 0.000000200 -0.000000292 0.000000331 34 1 0.000000338 -0.000000373 0.000000327 35 1 -0.000000391 0.000000430 -0.000000535 36 1 -0.000000377 0.000000481 -0.000000429 37 1 -0.000000341 0.000000168 -0.000000856 38 1 -0.000000088 0.000000372 0.000000459 39 1 -0.000000364 0.000000856 0.000000410 40 1 0.000000041 0.000000186 0.000000553 41 1 -0.000000472 0.000001200 0.000000676 42 1 0.000000497 -0.000000308 0.000001047 43 1 0.000000399 -0.000001082 -0.000000723 44 1 0.000000178 0.000000528 0.000001566 45 1 0.000000247 -0.000000964 -0.000000995 46 1 -0.000000193 0.000000098 -0.000000434 47 1 0.000000169 -0.000000858 -0.000001120 48 1 -0.000000273 0.000000218 -0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001673 RMS 0.000000545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000044 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= -1.00D-11 DEPred=-3.66D-12 R= 2.73D+00 Trust test= 2.73D+00 RLast= 4.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-5.44460681D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 -0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88478 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 -0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17762 A39 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09659 A45 2.00156 -0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 -0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00001 0.00001 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00001 -0.00001 -0.00481 D4 3.12487 -0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84284 -0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93618 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 -0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00411 -0.00000 0.00000 -0.00001 -0.00001 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00322 0.00000 0.00000 0.00001 0.00001 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00001 -0.00001 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99483 0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18899 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 0.00000 0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 -0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92454 -0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01169 -0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00001 0.00001 0.00369 D86 -3.12476 0.00000 0.00000 -0.00001 -0.00001 -3.12476 D87 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95821 -0.00000 0.00000 -0.00005 -0.00005 -2.95826 D90 0.18624 -0.00000 0.00000 -0.00005 -0.00005 0.18619 D91 0.20054 -0.00000 0.00000 -0.00005 -0.00005 0.20049 D92 -2.93819 -0.00000 0.00000 -0.00005 -0.00005 -2.93825 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.685320D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666352 2.622478 2 9 0 -3.555400 -0.966418 1.769290 3 9 0 -6.962336 -0.892106 -1.447341 4 8 0 -0.771059 0.250115 -1.225931 5 7 0 -2.107293 1.983594 0.748238 6 7 0 1.548478 -1.080828 0.259653 7 7 0 -1.831407 2.689226 -0.369651 8 7 0 -3.692642 3.487775 0.625300 9 7 0 8.589023 0.983210 -1.724641 10 6 0 -1.492580 -0.226750 -0.115881 11 6 0 -0.878225 -1.597554 0.293007 12 6 0 -1.353536 0.788750 1.046301 13 6 0 -2.971504 -0.419540 -0.464818 14 6 0 -0.803504 -2.546894 -0.904057 15 6 0 0.481442 -1.427269 0.908635 16 6 0 -3.932299 -0.775424 0.481621 17 6 0 -3.422676 -0.232969 -1.772411 18 6 0 2.645161 -0.978010 1.082924 19 6 0 -5.275447 -0.939935 0.183819 20 6 0 -4.760319 -0.388421 -2.123524 21 6 0 -3.225112 2.461876 1.316294 22 6 0 2.398284 -1.257585 2.404485 23 6 0 -5.667543 -0.739278 -1.133411 24 6 0 3.930256 -0.573915 0.500097 25 6 0 -2.810323 3.580034 -0.396343 26 6 0 5.129161 -0.655812 1.223965 27 6 0 3.962960 -0.088786 -0.816036 28 6 0 6.328585 -0.255180 0.657069 29 6 0 5.157646 0.313069 -1.393446 30 6 0 6.348410 0.233650 -0.657676 31 6 0 7.583540 0.646720 -1.246554 32 1 0 -1.543335 -2.020640 1.053513 33 1 0 -0.298608 1.051321 1.156153 34 1 0 -1.723742 0.385122 1.987502 35 1 0 -0.125566 -2.143508 -1.657504 36 1 0 -1.792199 -2.676830 -1.352171 37 1 0 -0.433339 -3.525582 -0.587642 38 1 0 -0.968637 1.203514 -1.299693 39 1 0 -2.689894 0.035185 -2.525500 40 1 0 -5.988765 -1.212175 0.953019 41 1 0 -5.102121 -0.241710 -3.142313 42 1 0 -3.647409 2.040613 2.217598 43 1 0 3.080203 -1.234549 3.243035 44 1 0 -2.879202 4.322350 -1.179229 45 1 0 5.130921 -1.048311 2.236142 46 1 0 3.033779 -0.031125 -1.373158 47 1 0 7.253802 -0.322555 1.220392 48 1 0 5.177862 0.690705 -2.410821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442749 0.000000 3 F 8.752933 4.686091 0.000000 4 O 4.559711 4.266598 6.299651 0.000000 5 N 4.998820 3.441240 6.054887 2.947510 0.000000 6 N 2.562493 5.323689 8.682361 3.059186 4.795212 7 N 5.880288 4.572849 6.349313 2.794068 1.350446 8 N 7.090417 4.600802 5.845519 4.737631 2.188836 9 N 9.348666 12.786541 15.666476 9.401982 11.023932 10 C 3.819915 2.890711 5.668661 1.407197 2.451570 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595660 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373025 4.137077 2.422745 2.827263 14 C 3.952127 4.149412 6.400366 2.815655 4.995524 15 C 1.750865 4.153216 7.826036 2.989774 4.285004 16 C 5.223336 1.355221 3.593833 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238444 9.935472 4.302285 5.609718 19 C 6.538957 2.339440 2.347034 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138550 4.572966 21 C 5.876637 3.473830 5.731817 4.168593 1.341998 22 C 1.713969 5.994548 10.128738 5.049536 5.792117 23 C 7.491779 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602629 11.069884 5.075486 6.561588 25 C 7.021415 5.090710 6.192240 3.991888 2.086369 26 C 4.708572 8.707207 12.385314 6.452541 7.717451 27 C 4.964611 7.998743 10.972965 4.763801 6.602249 28 C 6.082430 9.971763 13.471555 7.362469 8.728371 29 C 6.284089 9.357199 12.179874 5.931405 7.756082 30 C 6.762603 10.267219 13.381586 7.142129 8.748589 31 C 8.187969 11.652189 14.628424 8.364032 9.983921 32 H 2.799622 2.381622 6.073996 3.308868 4.055259 33 H 3.260593 3.879935 7.413525 2.557238 2.075300 34 H 3.274414 2.286755 6.393146 3.354398 2.058640 35 H 4.394227 4.989210 6.953531 2.516415 5.171828 36 H 4.824113 3.972142 5.470339 3.102527 5.121577 37 H 3.893253 4.674581 7.092395 3.844133 5.910813 38 H 5.154296 4.562741 6.351209 0.976446 2.469632 39 H 6.420028 4.494167 4.502894 2.327446 3.853970 40 H 6.955489 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599297 4.761566 5.390487 42 H 5.764208 3.041658 5.746421 4.830856 2.129372 43 H 2.451573 6.802576 11.089160 6.083428 6.594738 44 H 7.967114 6.092789 6.628304 4.585798 3.127419 45 H 4.443003 8.699243 12.642757 6.964569 7.987368 46 H 4.885014 7.359826 10.033399 3.818057 5.915237 47 H 6.789380 10.842265 14.475489 8.408974 9.652531 48 H 7.107217 9.822895 12.280798 6.081755 8.045167 6 7 8 9 10 6 N 0.000000 7 N 5.102250 0.000000 8 N 6.962411 2.256502 0.000000 9 N 7.600457 10.645744 12.752818 0.000000 10 C 3.180960 2.946543 4.380333 10.280605 0.000000 11 C 2.481331 4.441188 5.821678 10.017985 1.556832 12 C 3.540596 2.417661 3.596303 10.323295 1.549594 13 C 4.625191 3.312597 4.120134 11.713268 1.531712 14 C 3.005892 5.362753 6.863183 10.067500 2.545410 15 C 1.296058 4.891708 6.454526 8.858749 2.527378 16 C 5.493765 4.140315 4.272347 12.835260 2.571047 17 C 5.436958 3.610969 4.434618 12.073206 2.543502 18 C 1.375158 5.966427 7.766621 6.859906 4.372919 19 C 6.825801 5.033741 4.722795 14.126721 3.861158 20 C 6.779371 4.596357 4.870407 13.425551 3.838605 21 C 6.037748 2.199207 1.322319 12.288512 3.504497 22 C 2.313810 6.415873 7.923592 7.771492 4.749072 23 C 7.357190 5.201337 4.986108 14.372411 4.327629 24 C 2.446966 6.678422 8.638378 5.392421 5.468739 25 C 6.415069 1.323831 1.353053 11.766604 4.038156 26 C 3.732536 7.885328 9.764831 4.832320 6.769544 27 C 2.823292 6.441374 8.571901 4.834791 5.502014 28 C 4.867140 8.735511 10.697462 3.509378 7.859318 29 C 4.207349 7.452594 9.616741 3.511855 6.793312 30 C 5.060503 8.545304 10.632877 2.592413 7.873159 31 C 6.455622 9.673780 11.778273 1.163095 9.187889 32 H 3.327577 4.928612 5.928365 10.927303 2.141985 33 H 2.959983 2.712984 4.211600 9.343105 2.162661 34 H 3.980188 3.297977 3.919006 10.976832 2.202735 35 H 2.758115 5.284295 7.046032 9.258776 2.814123 36 H 4.037984 5.455404 6.747179 11.013827 2.760630 37 H 3.259191 6.373848 7.828247 10.150123 3.496690 38 H 3.739738 1.953635 4.042728 9.569638 1.929140 39 H 5.192914 3.525425 4.780526 11.346986 2.703412 40 H 7.570207 5.852692 5.241098 14.983373 4.725388 41 H 7.517177 5.193804 5.485489 13.818743 4.710446 42 H 6.369787 3.226827 2.152147 12.899210 3.902480 43 H 3.357139 7.250615 8.661658 7.742310 5.762666 44 H 7.132255 2.102471 2.148145 11.956903 4.873165 45 H 4.091633 8.320658 10.051176 5.636786 7.076562 46 H 2.444190 5.663688 7.849919 5.658017 4.701801 47 H 5.835128 9.702582 11.605921 3.487270 8.848390 48 H 4.841714 7.569037 9.784042 3.491765 7.113597 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880423 3.850289 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853254 4.482003 17 C 3.549968 3.642854 1.395766 3.601159 4.884311 18 C 3.663612 4.371768 5.852719 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874840 5.822767 20 C 4.729934 4.799968 2.439699 4.669313 6.144041 21 C 4.799371 2.524884 3.396945 5.990152 5.387965 22 C 3.912726 4.484228 6.145717 4.781235 2.437343 23 C 5.070392 5.069189 2.796047 5.194127 6.515620 24 C 4.920591 5.483945 6.970594 5.317215 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132842 26 C 6.151605 6.644071 8.278199 6.580363 4.721850 27 C 5.190706 5.701184 6.951226 5.363694 4.109379 28 C 7.339797 7.762491 9.368954 7.652173 5.968765 29 C 6.551820 6.969515 8.214752 6.629796 5.495020 30 C 7.515408 7.907695 9.344766 7.677369 6.295498 31 C 8.888671 9.227604 10.637526 8.981034 7.706235 32 H 1.095328 2.815803 2.628406 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176905 2.610201 34 H 2.741755 1.088957 2.866751 4.219558 3.051483 35 H 2.160799 4.173321 3.534675 1.090872 2.732494 36 H 2.169515 4.237374 2.696945 1.093255 3.441233 37 H 2.165815 4.704252 4.013086 1.093147 2.734700 38 H 3.223484 2.413268 2.709760 3.774832 3.728332 39 H 3.727192 3.887348 2.128965 3.585341 4.897900 40 H 5.167373 5.049530 3.426718 5.667198 6.473933 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960715 2.863730 3.701966 6.235202 5.548603 43 H 4.950110 5.345785 7.143918 5.831277 3.498589 44 H 6.420019 4.446006 4.796292 7.181277 6.979342 45 H 6.339343 6.843880 8.563867 6.879244 4.850107 46 H 4.531399 5.076860 6.085998 4.612362 3.697326 47 H 8.283449 8.680529 10.363697 8.624451 6.868948 48 H 7.015911 7.390566 8.451730 6.966285 6.128700 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607994 6.747345 0.000000 19 C 1.385567 2.785569 7.971566 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417149 4.103818 6.807891 4.130217 4.723707 22 C 6.633714 7.237394 1.373183 7.994898 8.514922 23 C 2.370803 2.388325 8.606404 1.388920 1.387978 24 C 7.865159 7.703645 1.467805 9.218404 9.079862 25 C 4.582539 4.099699 7.261288 5.181075 4.747028 26 C 9.092603 9.071437 2.508777 10.460329 10.444088 27 C 8.030598 7.448695 2.476563 9.331255 8.825808 28 C 10.275562 10.049376 3.777757 11.633848 11.432989 29 C 9.344935 8.606027 3.756578 10.625781 9.969510 30 C 10.392748 9.845531 4.267536 11.713217 11.222278 31 C 11.731310 11.053830 5.696824 13.035221 12.418189 32 H 2.754046 3.835822 4.316415 3.981576 4.806942 33 H 4.122584 4.470535 3.576216 5.447886 5.721538 34 H 2.914150 4.171972 4.665158 4.198054 5.169110 35 H 4.575885 3.812387 4.067586 5.600030 4.977794 36 H 3.399730 2.967745 5.339086 4.184386 3.826426 37 H 4.577052 4.602293 4.331059 5.543169 5.560887 38 H 3.984040 2.882578 4.847210 5.034263 4.194021 39 H 3.353123 1.084445 6.519977 3.869930 2.151205 40 H 2.154534 3.869318 8.638077 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084566 42 H 3.320368 4.597809 7.070785 3.958589 5.097462 43 H 7.550588 8.273167 2.218367 8.902948 9.538850 44 H 5.463949 4.625814 7.983091 5.940668 5.159617 45 H 9.235516 9.481418 2.741141 10.607368 10.829532 46 H 7.247098 6.471936 2.660819 8.502549 7.838282 47 H 11.219614 11.088376 4.657048 12.587205 12.470975 48 H 9.670098 8.673523 4.626602 10.893247 10.000724 21 22 23 24 25 21 C 0.000000 22 C 6.829431 0.000000 23 C 4.713164 8.822863 0.000000 24 C 7.815465 2.537920 9.737220 0.000000 25 C 2.086972 7.640469 5.231006 7.968331 0.000000 26 C 8.917531 3.035366 11.051380 1.402877 9.143478 27 C 7.919664 3.766438 9.657663 1.403077 7.714515 28 C 9.954400 4.416508 12.138668 2.424502 9.966854 29 C 9.068114 4.950284 10.879328 2.424610 8.669245 30 C 10.025660 5.215756 12.064661 2.800012 9.754433 31 C 11.255662 6.621430 13.323850 4.229329 10.833262 32 H 4.794828 4.236005 4.840828 5.688540 5.922405 33 H 3.252650 3.763324 6.105228 4.577674 3.887588 34 H 2.649063 4.456844 5.153439 5.924511 4.131686 35 H 6.297636 4.863582 5.741084 4.854746 6.446501 36 H 5.964918 5.804039 4.338232 6.371784 6.410813 37 H 6.875217 4.702629 5.954683 5.379264 7.495093 38 H 3.676757 5.578001 5.087417 5.513406 3.139378 39 H 4.575442 7.201774 3.376996 7.304220 4.136879 40 H 4.611767 8.511839 2.163332 9.949849 5.906652 41 H 5.541815 9.383764 2.145451 9.744811 5.234349 42 H 1.080808 6.889372 4.799791 8.197962 3.146937 43 H 7.558629 1.081069 9.793959 2.946648 8.433479 44 H 3.131877 8.475290 5.779015 8.553495 1.081059 45 H 9.109929 2.745804 11.316193 2.163446 9.561114 46 H 7.254096 4.022269 8.733382 2.146481 6.938887 47 H 10.842965 5.084527 13.140594 3.409980 10.914699 48 H 9.361538 5.891440 11.013603 3.410166 8.730260 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812783 6.127525 8.077199 7.505795 8.383891 33 H 5.690306 4.832219 6.773162 6.067635 6.938401 34 H 6.973436 6.357908 8.186575 7.667432 8.495855 35 H 6.174808 4.652525 7.111898 5.832395 6.968708 36 H 7.656775 6.333029 8.709108 7.565814 8.673103 37 H 6.516050 5.584906 7.613701 6.829618 7.754279 38 H 6.856317 5.120997 7.694553 6.191367 7.408913 39 H 8.699056 6.870087 9.567968 7.933641 9.231418 40 H 11.135134 10.169974 12.358014 11.492378 12.525599 41 H 11.131711 9.360055 12.045601 10.422530 11.726638 42 H 9.235052 8.464927 10.355017 9.672282 10.556927 43 H 2.934247 4.309070 4.265955 5.311106 5.296445 44 H 9.730946 8.148939 10.445531 8.983939 10.106350 45 H 1.085615 3.405967 2.134696 3.876594 3.391148 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250149 3.316146 0.000000 34 H 9.856625 2.587001 1.779317 0.000000 35 H 8.208810 3.061826 4.260697 4.715316 0.000000 36 H 9.947945 2.505960 4.735146 4.531407 1.776323 37 H 9.061601 2.488038 4.899695 4.856965 1.774671 38 H 8.570447 4.032744 2.550153 3.470677 3.470065 39 H 10.370782 4.283731 4.506146 4.628508 3.475039 40 H 13.874475 4.519464 6.127198 4.670324 6.485315 41 H 12.857262 5.782257 6.574380 6.174249 5.530605 42 H 11.835434 4.719745 3.649634 2.548350 6.702735 43 H 6.631412 5.175814 4.582209 5.222795 5.926081 44 H 11.089804 6.855887 4.776307 5.183149 7.044045 45 H 4.584500 6.847607 5.920694 7.007350 6.632540 46 H 4.601720 5.549493 4.321332 5.839632 3.811099 47 H 2.670963 8.961081 7.676625 9.038007 8.127314 48 H 2.672964 8.032901 6.545615 8.189675 6.060248 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088297 4.639654 2.414607 0.000000 40 H 5.007023 6.211943 6.009322 4.953640 0.000000 41 H 4.482187 6.253613 4.750749 2.505188 4.301126 42 H 6.199945 7.012998 4.499765 5.237896 4.202587 43 H 6.851014 5.680483 6.555428 8.257254 9.353654 44 H 7.085195 8.241495 3.659495 4.497562 6.696777 45 H 7.966031 6.713540 7.401179 9.220214 11.194671 46 H 5.503658 4.984894 4.189160 5.838897 9.392139 47 H 9.694886 8.521767 8.734313 10.631876 13.275108 48 H 7.812988 7.251665 6.267139 7.895850 11.816511 41 42 43 44 45 41 H 0.000000 42 H 6.004484 0.000000 43 H 10.426352 7.552415 0.000000 44 H 5.442950 4.163520 9.270925 0.000000 45 H 11.588508 9.305959 2.292152 10.230876 0.000000 46 H 8.328692 7.862817 4.770705 7.345318 4.296478 47 H 13.103761 11.198901 4.726706 11.402241 2.462742 48 H 10.348069 10.056338 6.330313 8.923113 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864514 0.0631487 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4987677047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4444193495 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3483 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3573. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 809 242. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000130 -0.000000202 -0.000000395 2 9 0.000000218 -0.000000220 0.000000319 3 9 -0.000000208 0.000000902 0.000000790 4 8 -0.000000100 0.000000351 0.000000152 5 7 0.000000495 -0.000000095 0.000000805 6 7 0.000000189 0.000000094 -0.000000472 7 7 -0.000000132 -0.000000029 0.000000748 8 7 0.000000081 -0.000000112 0.000001052 9 7 -0.000000094 -0.000000201 -0.000001020 10 6 0.000000012 0.000000219 0.000000209 11 6 -0.000000015 -0.000000082 -0.000000371 12 6 0.000000205 -0.000000228 0.000000373 13 6 0.000000001 0.000000333 0.000000433 14 6 -0.000000358 0.000000273 -0.000000552 15 6 -0.000000062 -0.000000792 -0.000000403 16 6 -0.000000077 0.000000143 0.000000480 17 6 -0.000000373 0.000000730 0.000000244 18 6 0.000000170 -0.000000308 -0.000000438 19 6 -0.000000130 0.000000345 0.000000403 20 6 -0.000000401 0.000000893 0.000000626 21 6 0.000000465 0.000000030 0.000001246 22 6 0.000000357 -0.000001216 -0.000000924 23 6 -0.000000143 0.000000713 0.000000686 24 6 -0.000000117 -0.000000373 -0.000000793 25 6 0.000000590 0.000000659 0.000001778 26 6 0.000000018 -0.000000766 -0.000000912 27 6 -0.000000010 -0.000000083 -0.000000488 28 6 0.000000148 -0.000000647 -0.000001005 29 6 -0.000000238 -0.000000074 -0.000000600 30 6 -0.000000103 -0.000000305 -0.000000926 31 6 -0.000000238 -0.000000269 -0.000000800 32 1 -0.000000034 -0.000000169 -0.000000235 33 1 0.000000295 -0.000000296 0.000000328 34 1 0.000000310 -0.000000451 0.000000414 35 1 -0.000000366 0.000000453 -0.000000548 36 1 -0.000000405 0.000000469 -0.000000441 37 1 -0.000000330 0.000000170 -0.000000846 38 1 -0.000000073 0.000000432 0.000000503 39 1 -0.000000323 0.000000858 0.000000405 40 1 0.000000092 0.000000194 0.000000571 41 1 -0.000000436 0.000001199 0.000000707 42 1 0.000000444 -0.000000349 0.000001164 43 1 0.000000366 -0.000001132 -0.000000822 44 1 0.000000142 0.000000487 0.000001584 45 1 0.000000276 -0.000001037 -0.000000985 46 1 -0.000000148 0.000000150 -0.000000428 47 1 0.000000190 -0.000000910 -0.000001093 48 1 -0.000000281 0.000000247 -0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001778 RMS 0.000000556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000072 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= 1.82D-12 DEPred=-1.69D-11 R=-1.08D-01 Trust test=-1.08D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.34815204D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960877D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 -0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 -0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 -0.00000 -0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 -0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17762 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09659 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00002 -0.00002 0.00525 D2 -3.12071 -0.00000 0.00000 -0.00001 -0.00001 -3.12072 D3 -0.00481 0.00000 0.00000 0.00001 0.00001 -0.00479 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75877 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00001 0.00001 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93618 -0.00000 0.00000 -0.00001 -0.00001 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00001 -0.00001 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00001 -0.00001 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02249 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 -0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00001 0.00001 -0.00411 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12615 D24 -0.00321 -0.00000 0.00000 -0.00001 -0.00001 -0.00322 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00001 -0.00001 0.01893 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00001 0.00001 -0.00967 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99483 -0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18899 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04498 0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00001 -0.00001 1.88657 D64 -1.23761 0.00000 0.00000 0.00001 0.00001 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00001 -0.00001 -2.23446 D66 0.92454 0.00000 0.00000 0.00001 0.00001 0.92455 D67 -0.14732 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 0.00000 0.00000 0.00001 0.00001 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00369 -0.00000 0.00000 -0.00001 -0.00001 0.00367 D86 -3.12476 -0.00000 0.00000 0.00001 0.00001 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00001 -0.00001 3.12871 D88 0.00027 0.00000 0.00000 0.00001 0.00001 0.00028 D89 -2.95826 0.00000 0.00000 0.00007 0.00007 -2.95820 D90 0.18619 0.00000 0.00000 0.00007 0.00007 0.18625 D91 0.20049 0.00000 0.00000 0.00007 0.00007 0.20056 D92 -2.93825 0.00000 0.00000 0.00007 0.00007 -2.93818 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00001 -0.00001 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.561463D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748105 -1.666330 2.622488 2 9 0 -3.555396 -0.966405 1.769298 3 9 0 -6.962339 -0.892110 -1.447326 4 8 0 -0.771058 0.250099 -1.225939 5 7 0 -2.107286 1.983595 0.748218 6 7 0 1.548476 -1.080827 0.259657 7 7 0 -1.831397 2.689219 -0.369675 8 7 0 -3.692635 3.487775 0.625264 9 7 0 8.589017 0.983232 -1.724630 10 6 0 -1.492579 -0.226756 -0.115884 11 6 0 -0.878226 -1.597558 0.293014 12 6 0 -1.353531 0.788753 1.046290 13 6 0 -2.971504 -0.419545 -0.464816 14 6 0 -0.803507 -2.546907 -0.904043 15 6 0 0.481440 -1.427268 0.908641 16 6 0 -3.932298 -0.775420 0.481628 17 6 0 -3.422679 -0.232983 -1.772409 18 6 0 2.645159 -0.978008 1.082927 19 6 0 -5.275447 -0.939931 0.183831 20 6 0 -4.760323 -0.388435 -2.123518 21 6 0 -3.225106 2.461882 1.316268 22 6 0 2.398284 -1.257580 2.404488 23 6 0 -5.667546 -0.739282 -1.133400 24 6 0 3.930253 -0.573913 0.500099 25 6 0 -2.810309 3.580031 -0.396373 26 6 0 5.129168 -0.655882 1.223942 27 6 0 3.962945 -0.088710 -0.816006 28 6 0 6.328592 -0.255244 0.657048 29 6 0 5.157631 0.313151 -1.393413 30 6 0 6.348405 0.233662 -0.657669 31 6 0 7.583534 0.646738 -1.246544 32 1 0 -1.543337 -2.020636 1.053525 33 1 0 -0.298602 1.051322 1.156139 34 1 0 -1.723737 0.385133 1.987494 35 1 0 -0.125569 -2.143527 -1.657493 36 1 0 -1.792202 -2.676846 -1.352155 37 1 0 -0.433342 -3.525592 -0.587620 38 1 0 -0.968631 1.203499 -1.299705 39 1 0 -2.689898 0.035164 -2.525502 40 1 0 -5.988763 -1.212163 0.953034 41 1 0 -5.102127 -0.241730 -3.142307 42 1 0 -3.647407 2.040624 2.217572 43 1 0 3.080205 -1.234537 3.243037 44 1 0 -2.879186 4.322342 -1.179264 45 1 0 5.130936 -1.048446 2.236094 46 1 0 3.033756 -0.030995 -1.373110 47 1 0 7.253818 -0.322677 1.220350 48 1 0 5.177838 0.690846 -2.410767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442742 0.000000 3 F 8.752929 4.686091 0.000000 4 O 4.559709 4.266599 6.299652 0.000000 5 N 4.998810 3.441240 6.054886 2.947509 0.000000 6 N 2.562494 5.323684 8.682360 3.059183 4.795203 7 N 5.880279 4.572851 6.349316 2.794067 1.350446 8 N 7.090407 4.600801 5.845510 4.737626 2.188837 9 N 9.348663 12.786532 15.666477 9.401978 11.023910 10 C 3.819911 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121699 6.367329 2.394272 3.813457 12 C 3.595651 2.907152 6.364130 2.406750 1.443829 13 C 4.992135 2.373026 4.137077 2.422745 2.827262 14 C 3.952130 4.149413 6.400369 2.815655 4.995524 15 C 1.750866 4.153213 7.826036 2.989774 4.285000 16 C 5.223330 1.355221 3.593833 3.736430 3.318721 17 C 6.226158 3.619283 3.615152 2.750108 3.605142 18 C 2.538276 6.238439 9.935471 4.302284 5.609711 19 C 6.538951 2.339440 2.347033 4.867560 4.347733 20 C 7.382437 4.115813 2.357923 4.138551 4.572964 21 C 5.876627 3.473828 5.731809 4.168590 1.341998 22 C 1.713969 5.994544 10.128737 5.049538 5.792116 23 C 7.491775 3.597001 1.341043 4.996302 4.861070 24 C 3.977936 7.602622 11.069882 5.075484 6.561577 25 C 7.021405 5.090714 6.192245 3.991887 2.086369 26 C 4.708572 8.707210 12.385315 6.452549 7.717475 27 C 4.964607 7.998725 10.972961 4.763783 6.602193 28 C 6.082429 9.971764 13.471557 7.362476 8.728387 29 C 6.284085 9.357182 12.179871 5.931390 7.756029 30 C 6.762600 10.267210 13.381586 7.142126 8.748571 31 C 8.187965 11.652180 14.628424 8.364028 9.983900 32 H 2.799623 2.381621 6.073995 3.308868 4.055259 33 H 3.260584 3.879935 7.413525 2.557238 2.075300 34 H 3.274404 2.286753 6.393145 3.354398 2.058640 35 H 4.394230 4.989211 6.953534 2.516414 5.171826 36 H 4.824115 3.972144 5.470344 3.102527 5.121578 37 H 3.893259 4.674583 7.092399 3.844132 5.910812 38 H 5.154289 4.562742 6.351213 0.976446 2.469630 39 H 6.420027 4.494167 4.502894 2.327447 3.853968 40 H 6.955482 2.578363 2.609984 5.840426 5.031967 41 H 8.335920 5.200134 2.599296 4.761567 5.390486 42 H 5.764199 3.041651 5.746407 4.830852 2.129372 43 H 2.451574 6.802574 11.089160 6.083430 6.594737 44 H 7.967104 6.092793 6.628311 4.585797 3.127419 45 H 4.443004 8.699252 12.642758 6.964583 7.987421 46 H 4.885010 7.359799 10.033392 3.818021 5.915143 47 H 6.789381 10.842271 14.475493 8.408986 9.652568 48 H 7.107213 9.822872 12.280793 6.081731 8.045087 6 7 8 9 10 6 N 0.000000 7 N 5.102239 0.000000 8 N 6.962401 2.256502 0.000000 9 N 7.600458 10.645718 12.752792 0.000000 10 C 3.180956 2.946543 4.380329 10.280599 0.000000 11 C 2.481331 4.441188 5.821674 10.017987 1.556832 12 C 3.540588 2.417661 3.596303 10.323278 1.549593 13 C 4.625189 3.312599 4.120128 11.713265 1.531712 14 C 3.005895 5.362753 6.863179 10.067509 2.545410 15 C 1.296058 4.891705 6.454522 8.858748 2.527377 16 C 5.493762 4.140317 4.272341 12.835255 2.571047 17 C 5.436958 3.610971 4.434609 12.073206 2.543502 18 C 1.375158 5.966419 7.766615 6.859905 4.372917 19 C 6.825798 5.033744 4.722788 14.126717 3.861158 20 C 6.779371 4.596360 4.870396 13.425552 3.838605 21 C 6.037739 2.199207 1.322319 12.288489 3.504494 22 C 2.313810 6.415872 7.923593 7.771488 4.749073 23 C 7.357189 5.201339 4.986099 14.372411 4.327629 24 C 2.446966 6.678409 8.638368 5.392420 5.468735 25 C 6.415059 1.323830 1.353053 11.766574 4.038157 26 C 3.732530 7.885352 9.764861 4.832321 6.769551 27 C 2.823298 6.441312 8.571838 4.834790 5.501997 28 C 4.867137 8.735528 10.697485 3.509378 7.859322 29 C 4.207353 7.452533 9.616679 3.511854 6.793296 30 C 5.060503 8.545283 10.632857 2.592413 7.873153 31 C 6.455622 9.673756 11.778249 1.163095 9.187884 32 H 3.327578 4.928612 5.928362 10.927304 2.141985 33 H 2.959972 2.712983 4.211602 9.343085 2.162661 34 H 3.980180 3.297977 3.919007 10.976816 2.202735 35 H 2.758119 5.284293 7.046027 9.258787 2.814122 36 H 4.037987 5.455406 6.747175 11.013837 2.760631 37 H 3.259196 6.373848 7.828243 10.150136 3.496690 38 H 3.739731 1.953633 4.042724 9.569625 1.929140 39 H 5.192914 3.525426 4.780516 11.346989 2.703412 40 H 7.570204 5.852695 5.241093 14.983368 4.725387 41 H 7.517178 5.193807 5.485478 13.818747 4.710446 42 H 6.369779 3.226828 2.152147 12.899190 3.902475 43 H 3.357138 7.250613 8.661658 7.742301 5.762666 44 H 7.132245 2.102471 2.148144 11.956871 4.873166 45 H 4.091622 8.320712 10.051242 5.636787 7.076575 46 H 2.444204 5.663582 7.849814 5.658016 4.701771 47 H 5.835123 9.702620 11.605969 3.487271 8.848400 48 H 4.841722 7.568945 9.783946 3.491764 7.113575 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518697 2.522154 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880419 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482001 17 C 3.549969 3.642854 1.395767 3.601162 4.884311 18 C 3.663611 4.371762 5.852717 4.278175 2.216729 19 C 4.447465 4.371911 2.449428 4.874843 5.822766 20 C 4.729935 4.799967 2.439699 4.669317 6.144042 21 C 4.799369 2.524884 3.396939 5.990149 5.387961 22 C 3.912727 4.484228 6.145717 4.781235 2.437344 23 C 5.070392 5.069188 2.796047 5.194130 6.515619 24 C 4.920590 5.483936 6.970592 5.317218 3.576232 25 C 5.569167 3.463338 4.003408 6.467175 6.132839 26 C 6.151599 6.644089 8.278203 6.580344 4.721846 27 C 5.190712 5.701141 6.951214 5.363725 4.109382 28 C 7.339793 7.762503 9.368957 7.652160 5.968762 29 C 6.551826 6.969475 8.214742 6.629825 5.495023 30 C 7.515408 7.907681 9.344762 7.677376 6.295498 31 C 8.888672 9.227588 10.637523 8.981043 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610197 34 H 2.741754 1.088957 2.866750 4.219557 3.051480 35 H 2.160799 4.173319 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704251 4.013088 1.093147 2.734701 38 H 3.223484 2.413266 2.709763 3.774832 3.728329 39 H 3.727193 3.887348 2.128965 3.585344 4.897901 40 H 5.167373 5.049529 3.426718 5.667200 6.473930 41 H 5.610797 5.714736 3.426387 5.366731 6.999422 42 H 4.960711 2.863731 3.701957 6.235197 5.548600 43 H 4.950111 5.345784 7.143918 5.831278 3.498589 44 H 6.420020 4.446006 4.796295 7.181279 6.979339 45 H 6.339330 6.843920 8.563875 6.879204 4.850097 46 H 4.531412 5.076787 6.085977 4.612420 3.697334 47 H 8.283443 8.680555 10.363705 8.624426 6.868944 48 H 7.015921 7.390508 8.451715 6.966330 6.128706 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607990 6.747345 0.000000 19 C 1.385567 2.785570 7.971563 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417144 4.103810 6.807885 4.130211 4.723698 22 C 6.633712 7.237395 1.373183 7.994897 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865155 7.703645 1.467805 9.218401 9.079862 25 C 4.582543 4.099701 7.261279 5.181080 4.747031 26 C 9.092606 9.071442 2.508775 10.460331 10.444092 27 C 8.030585 7.448689 2.476563 9.331246 8.825805 28 C 10.275564 10.049380 3.777756 11.633849 11.432993 29 C 9.344923 8.606023 3.756577 10.625772 9.969508 30 C 10.392743 9.845532 4.267535 11.713214 11.222279 31 C 11.731304 11.053831 5.696823 13.035217 12.418191 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122583 4.470536 3.576209 5.447885 5.721538 34 H 2.914148 4.171972 4.665152 4.198052 5.169109 35 H 4.575886 3.812390 4.067588 5.600032 4.977798 36 H 3.399734 2.967749 5.339086 4.184390 3.826430 37 H 4.577054 4.602297 4.331060 5.543172 5.560891 38 H 3.984042 2.882583 4.847204 5.034266 4.194025 39 H 3.353124 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320357 4.597798 7.070781 3.958576 5.097448 43 H 7.550587 8.273168 2.218365 8.902946 9.538851 44 H 5.463953 4.625818 7.983082 5.940674 5.159622 45 H 9.235524 9.481424 2.741139 10.607373 10.829535 46 H 7.247077 6.471924 2.660820 8.502534 7.838274 47 H 11.219620 11.088384 4.657047 12.587210 12.470981 48 H 9.670081 8.673515 4.626602 10.893234 10.000720 21 22 23 24 25 21 C 0.000000 22 C 6.829431 0.000000 23 C 4.713156 8.822863 0.000000 24 C 7.815455 2.537918 9.737218 0.000000 25 C 2.086972 7.640468 5.231011 7.968318 0.000000 26 C 8.917559 3.035368 11.051382 1.402877 9.143504 27 C 7.919608 3.766432 9.657657 1.403077 7.714449 28 C 9.954420 4.416508 12.138670 2.424502 9.966872 29 C 9.068059 4.950278 10.879324 2.424609 8.669179 30 C 10.025642 5.215751 12.064660 2.800011 9.754409 31 C 11.255641 6.621426 13.323850 4.229327 10.833235 32 H 4.794825 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763323 6.105228 4.577663 3.887587 34 H 2.649064 4.456843 5.153438 5.924502 4.131687 35 H 6.297632 4.863582 5.741087 4.854749 6.446500 36 H 5.964915 5.804038 4.338237 6.371787 6.410816 37 H 6.875215 4.702627 5.954686 5.379267 7.495093 38 H 3.676754 5.578000 5.087421 5.513398 3.139377 39 H 4.575435 7.201777 3.376996 7.304221 4.136880 40 H 4.611762 8.511835 2.163332 9.949844 5.906657 41 H 5.541806 9.383766 2.145451 9.744812 5.234352 42 H 1.080808 6.889374 4.799777 8.197954 3.146937 43 H 7.558630 1.081069 9.793958 2.946644 8.433476 44 H 3.131877 8.475288 5.779021 8.553481 1.081059 45 H 9.109989 2.745811 11.316195 2.163445 9.561174 46 H 7.254002 4.022261 8.733372 2.146481 6.938777 47 H 10.843007 5.084529 13.140599 3.409980 10.914741 48 H 9.361454 5.891432 11.013596 3.410165 8.730159 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812777 6.127531 8.077195 7.505801 8.383892 33 H 5.690328 4.832165 6.773176 6.067586 6.938384 34 H 6.973452 6.357869 8.186585 7.667395 8.495841 35 H 6.174789 4.652561 7.111885 5.832428 6.968717 36 H 7.656757 6.333058 8.709096 7.565842 8.673111 37 H 6.516020 5.584950 7.613681 6.829659 7.754289 38 H 6.856329 5.120959 7.694562 6.191332 7.408901 39 H 8.699062 6.870084 9.567974 7.933638 9.231421 40 H 11.135135 10.169963 12.358015 11.492367 12.525593 41 H 11.131714 9.360055 12.045606 10.422532 11.726641 42 H 9.235081 8.464876 10.355037 9.672232 10.556912 43 H 2.934252 4.309058 4.265955 5.311093 5.296437 44 H 9.730974 8.148871 10.445550 8.983869 10.106325 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250130 3.316145 0.000000 34 H 9.856609 2.587000 1.779317 0.000000 35 H 8.208820 3.061827 4.260695 4.715314 0.000000 36 H 9.947954 2.505960 4.735146 4.531408 1.776324 37 H 9.061613 2.488039 4.899693 4.856964 1.774671 38 H 8.570434 4.032744 2.550150 3.470676 3.470065 39 H 10.370784 4.283731 4.506146 4.628508 3.475042 40 H 13.874470 4.519462 6.127197 4.670322 6.485316 41 H 12.857266 5.782257 6.574380 6.174248 5.530609 42 H 11.835415 4.719741 3.649637 2.548351 6.702730 43 H 6.631403 5.175815 4.582208 5.222794 5.926081 44 H 11.089775 6.855889 4.776305 5.183149 7.044044 45 H 4.584501 6.847594 5.920744 7.007388 6.632500 46 H 4.601719 5.549505 4.321241 5.839569 3.811168 47 H 2.670963 8.961074 7.676656 9.038031 8.127289 48 H 2.672963 8.032911 6.545546 8.189622 6.060299 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967127 4.812266 0.000000 39 H 3.088300 4.639657 2.414611 0.000000 40 H 5.007027 6.211946 6.009325 4.953640 0.000000 41 H 4.482191 6.253617 4.750753 2.505188 4.301126 42 H 6.199940 7.012994 4.499762 5.237886 4.202574 43 H 6.851014 5.680483 6.555425 8.257256 9.353651 44 H 7.085199 8.241496 3.659495 4.497564 6.696784 45 H 7.965993 6.713479 7.401206 9.220219 11.194675 46 H 5.503711 4.984975 4.189089 5.838887 9.392122 47 H 9.694863 8.521729 8.734333 10.631884 13.275112 48 H 7.813032 7.251729 6.267086 7.895845 11.816497 41 42 43 44 45 41 H 0.000000 42 H 6.004470 0.000000 43 H 10.426353 7.552418 0.000000 44 H 5.442955 4.163520 9.270922 0.000000 45 H 11.588510 9.306019 2.292174 10.230937 0.000000 46 H 8.328689 7.862731 4.770690 7.345203 4.296478 47 H 13.103767 11.198944 4.726711 11.402286 2.462744 48 H 10.348070 10.056261 6.330297 8.923004 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864519 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4997361306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4453876995 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 0.000003 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2675. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2675. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1459 484. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000524 -0.000001627 -0.000000675 2 9 0.000000178 -0.000000206 0.000000288 3 9 -0.000000259 0.000000895 0.000000795 4 8 -0.000000215 0.000000353 0.000000227 5 7 0.000000059 -0.000000038 0.000000816 6 7 -0.000000088 -0.000000624 -0.000000614 7 7 0.000000599 0.000000676 0.000001343 8 7 0.000000849 0.000000506 0.000002021 9 7 -0.000000174 -0.000000193 -0.000000926 10 6 -0.000000025 0.000000063 0.000000109 11 6 -0.000000151 0.000000037 -0.000000263 12 6 0.000000175 -0.000000101 0.000000436 13 6 -0.000000088 0.000000345 0.000000228 14 6 -0.000000236 0.000000308 -0.000000514 15 6 -0.000000001 0.000000461 -0.000000354 16 6 0.000000037 0.000000151 0.000000273 17 6 -0.000000200 0.000000698 0.000000577 18 6 0.000000050 -0.000000800 -0.000000756 19 6 0.000000045 0.000000337 0.000000611 20 6 -0.000000261 0.000000907 0.000000616 21 6 0.000000164 -0.000000307 0.000000967 22 6 0.000000110 -0.000000184 -0.000000393 23 6 -0.000000295 0.000000718 0.000000564 24 6 0.000000174 -0.000000541 -0.000000643 25 6 -0.000000359 -0.000000329 0.000000770 26 6 0.000000185 -0.000000673 -0.000000874 27 6 -0.000000199 -0.000000150 -0.000000616 28 6 0.000000052 -0.000000693 -0.000000888 29 6 -0.000000123 0.000000012 -0.000000698 30 6 -0.000000006 -0.000000310 -0.000000783 31 6 -0.000000071 -0.000000284 -0.000000991 32 1 0.000000044 -0.000000205 -0.000000333 33 1 0.000000258 -0.000000289 0.000000343 34 1 0.000000332 -0.000000372 0.000000346 35 1 -0.000000412 0.000000421 -0.000000509 36 1 -0.000000378 0.000000501 -0.000000412 37 1 -0.000000351 0.000000183 -0.000000846 38 1 -0.000000112 0.000000388 0.000000436 39 1 -0.000000358 0.000000855 0.000000426 40 1 0.000000027 0.000000186 0.000000546 41 1 -0.000000472 0.000001199 0.000000678 42 1 0.000000522 -0.000000307 0.000001005 43 1 0.000000354 -0.000001042 -0.000000709 44 1 0.000000209 0.000000546 0.000001556 45 1 0.000000251 -0.000000932 -0.000001037 46 1 -0.000000225 0.000000100 -0.000000432 47 1 0.000000144 -0.000000861 -0.000001142 48 1 -0.000000279 0.000000222 -0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002021 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000504 RMS 0.000000094 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= 4.09D-11 DEPred=-3.56D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.75226379D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960879D-03 Quartic linear search produced a step of -0.77497. Iteration 1 RMS(Cart)= 0.00004143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 -0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 -0.00000 0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 -0.00000 0.00000 -0.00000 1.84522 R7 2.55197 0.00000 -0.00000 0.00000 -0.00000 2.55197 R8 2.72844 0.00000 0.00000 -0.00000 0.00000 2.72844 R9 2.53601 -0.00000 -0.00000 0.00000 0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 -0.00000 0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 0.00000 -0.00000 -0.00000 -0.00000 2.94198 R17 2.92831 0.00000 0.00000 -0.00000 0.00000 2.92831 R18 2.89452 -0.00000 -0.00000 0.00000 0.00000 2.89452 R19 2.89060 -0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 -0.00000 0.00000 -0.00000 2.06987 R22 2.06481 0.00000 -0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 -0.00000 0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 -0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 -0.00000 0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 -0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 -0.00000 0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 -0.00000 0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 0.00000 2.62987 R31 2.04930 -0.00000 -0.00000 0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 -0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 -0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 -0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 -0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 -0.00000 0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 -0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 -0.00000 0.00000 2.04291 R43 2.61882 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 -0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 -0.00000 0.00000 -0.00000 2.05094 R49 2.64938 0.00000 -0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 0.00000 0.00000 -0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 -0.00000 0.00000 1.56037 A2 1.86160 0.00000 -0.00000 0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 -0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 -0.00000 0.00000 1.91170 A5 2.26842 -0.00000 -0.00000 0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 -0.00000 0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 -0.00000 0.00000 1.78944 A9 1.87888 0.00000 -0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 -0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 -0.00000 0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 -0.00000 0.00000 1.92265 A13 1.90713 -0.00000 -0.00000 0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 0.00000 1.91769 A15 1.93929 -0.00000 -0.00000 0.00000 0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 -0.00000 0.00000 -0.00000 1.92500 A19 1.91059 0.00000 -0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 -0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 -0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 -0.00000 0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 -0.00000 0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 0.00000 -0.00000 2.10447 A29 2.03434 0.00000 -0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 0.00000 1.91917 A31 1.92875 -0.00000 -0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 0.00000 -0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 -0.00000 0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 -0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17762 A39 2.08186 0.00000 -0.00000 0.00000 -0.00000 2.08186 A40 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 -0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 -0.00000 -0.00000 0.00000 -0.00000 2.09660 A45 2.00156 0.00000 -0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 -0.00000 -0.00000 -0.00000 2.07269 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 -0.00000 0.00000 2.11215 A50 2.12185 -0.00000 -0.00000 0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 -0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 -0.00000 0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 -0.00000 0.00000 0.00000 2.14068 A56 2.21432 0.00000 0.00000 -0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 -0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 0.00000 2.08622 A62 2.12766 -0.00000 -0.00000 0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 -0.00000 0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 -0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 -0.00000 0.00000 -0.00000 2.00544 A67 2.12206 -0.00000 -0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 -0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 -0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 -0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 -0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 -0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 -0.00000 0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 -0.00000 0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 D1 0.00525 0.00000 0.00001 -0.00001 0.00001 0.00526 D2 -3.12072 0.00000 0.00000 -0.00000 0.00000 -3.12072 D3 -0.00479 -0.00000 -0.00001 0.00001 -0.00001 -0.00480 D4 3.12487 -0.00000 0.00000 0.00000 0.00001 3.12487 D5 -2.84284 -0.00000 -0.00000 0.00000 -0.00000 -2.84284 D6 -0.75877 -0.00000 -0.00000 0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 -0.00000 0.00000 -0.00000 3.00362 D9 0.01504 -0.00000 -0.00000 0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 -0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 -0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 0.00000 -0.20050 D16 -0.02249 -0.00000 -0.00000 0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 -0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 -0.00000 0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 -0.00000 0.00000 -0.00000 0.15702 D20 -0.00411 -0.00000 -0.00001 0.00000 -0.00001 -0.00412 D21 3.12128 -0.00000 -0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12615 0.00000 -0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00322 0.00000 0.00001 -0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 -0.00000 0.00000 -0.00000 3.13082 D26 0.01893 0.00000 0.00001 -0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 -0.00000 0.00000 -3.12899 D28 -0.00967 -0.00000 -0.00001 0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 -0.00000 0.00000 3.13964 D30 -0.91612 0.00000 -0.00000 0.00000 0.00000 -0.91612 D31 1.23793 -0.00000 -0.00000 0.00000 0.00000 1.23793 D32 -2.99482 0.00000 -0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 -0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 -0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 -0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 -0.00000 0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 -0.00000 0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 -0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 -0.00000 -0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04498 -0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 -0.00000 0.00000 -0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 -0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 -0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 -0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 -0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00001 1.88658 D64 -1.23761 -0.00000 -0.00000 0.00001 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00001 -2.23445 D66 0.92455 -0.00000 -0.00000 0.00001 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00000 0.00001 -0.14731 D68 3.01169 -0.00000 -0.00000 0.00001 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 -0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 -0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 -0.00000 0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 -0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 0.00000 -0.00000 0.00000 -0.00000 -0.00693 D85 0.00367 0.00000 0.00001 -0.00001 0.00000 0.00368 D86 -3.12476 0.00000 -0.00000 -0.00000 -0.00001 -3.12477 D87 3.12871 0.00000 0.00001 -0.00000 0.00001 3.12872 D88 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D89 -2.95820 -0.00000 -0.00005 -0.00002 -0.00007 -2.95827 D90 0.18625 -0.00000 -0.00005 -0.00002 -0.00007 0.18618 D91 0.20056 -0.00000 -0.00005 -0.00003 -0.00008 0.20048 D92 -2.93818 -0.00000 -0.00005 -0.00003 -0.00008 -2.93826 D93 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 -0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 -0.00000 0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 -0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00001 -0.00000 -0.00001 0.02615 D103 0.00902 -0.00000 -0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 -0.00001 -0.00000 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13129 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00001 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 -0.00000 -0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.162236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666358 2.622476 2 9 0 -3.555398 -0.966416 1.769292 3 9 0 -6.962339 -0.892101 -1.447333 4 8 0 -0.771059 0.250112 -1.225935 5 7 0 -2.107288 1.983593 0.748234 6 7 0 1.548476 -1.080824 0.259653 7 7 0 -1.831401 2.689224 -0.369655 8 7 0 -3.692637 3.487774 0.625293 9 7 0 8.589020 0.983220 -1.724637 10 6 0 -1.492579 -0.226752 -0.115884 11 6 0 -0.878226 -1.597556 0.293005 12 6 0 -1.353533 0.788749 1.046298 13 6 0 -2.971505 -0.419540 -0.464817 14 6 0 -0.803505 -2.546896 -0.904059 15 6 0 0.481441 -1.427271 0.908634 16 6 0 -3.932299 -0.775423 0.481624 17 6 0 -3.422679 -0.232970 -1.772410 18 6 0 2.645159 -0.978013 1.082924 19 6 0 -5.275447 -0.939932 0.183824 20 6 0 -4.760322 -0.388420 -2.123521 21 6 0 -3.225107 2.461876 1.316289 22 6 0 2.398284 -1.257599 2.404483 23 6 0 -5.667546 -0.739274 -1.133405 24 6 0 3.930254 -0.573914 0.500098 25 6 0 -2.810315 3.580035 -0.396346 26 6 0 5.129158 -0.655807 1.223968 27 6 0 3.962958 -0.088787 -0.816035 28 6 0 6.328582 -0.255172 0.657072 29 6 0 5.157644 0.313071 -1.393444 30 6 0 6.348407 0.233655 -0.657673 31 6 0 7.583536 0.646728 -1.246551 32 1 0 -1.543337 -2.020641 1.053512 33 1 0 -0.298604 1.051318 1.156149 34 1 0 -1.723739 0.385122 1.987499 35 1 0 -0.125566 -2.143511 -1.657505 36 1 0 -1.792200 -2.676831 -1.352173 37 1 0 -0.433342 -3.525584 -0.587643 38 1 0 -0.968634 1.203511 -1.299696 39 1 0 -2.689898 0.035183 -2.525501 40 1 0 -5.988764 -1.212170 0.953026 41 1 0 -5.102126 -0.241709 -3.142308 42 1 0 -3.647406 2.040614 2.217593 43 1 0 3.080204 -1.234571 3.243032 44 1 0 -2.879193 4.322350 -1.179233 45 1 0 5.130918 -1.048304 2.236146 46 1 0 3.033778 -0.031128 -1.373158 47 1 0 7.253799 -0.322545 1.220397 48 1 0 5.177860 0.690707 -2.410820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559714 4.266599 6.299652 0.000000 5 N 4.998821 3.441240 6.054887 2.947509 0.000000 6 N 2.562493 5.323685 8.682361 3.059184 4.795204 7 N 5.880289 4.572851 6.349315 2.794067 1.350446 8 N 7.090418 4.600802 5.845515 4.737628 2.188837 9 N 9.348667 12.786536 15.666476 9.401980 11.023921 10 C 3.819916 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595661 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149414 6.400369 2.815654 4.995524 15 C 1.750865 4.153214 7.826036 2.989775 4.285002 16 C 5.223333 1.355221 3.593832 3.736430 3.318722 17 C 6.226161 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238441 9.935472 4.302287 5.609713 19 C 6.538954 2.339440 2.347033 4.867560 4.347734 20 C 7.382439 4.115813 2.357923 4.138551 4.572965 21 C 5.876637 3.473830 5.731813 4.168592 1.341998 22 C 1.713969 5.994546 10.128738 5.049541 5.792121 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602624 11.069884 5.075486 6.561580 25 C 7.021416 5.090712 6.192244 3.991888 2.086369 26 C 4.708572 8.707202 12.385313 6.452540 7.717442 27 C 4.964611 7.998739 10.972966 4.763800 6.602241 28 C 6.082430 9.971758 13.471554 7.362468 8.728361 29 C 6.284089 9.357195 12.179874 5.931404 7.756074 30 C 6.762603 10.267214 13.381586 7.142128 8.748579 31 C 8.187969 11.652184 14.628424 8.364030 9.983910 32 H 2.799622 2.381621 6.073995 3.308868 4.055259 33 H 3.260595 3.879935 7.413525 2.557238 2.075300 34 H 3.274414 2.286754 6.393145 3.354398 2.058640 35 H 4.394226 4.989212 6.953535 2.516415 5.171827 36 H 4.824112 3.972145 5.470343 3.102525 5.121577 37 H 3.893252 4.674582 7.092398 3.844132 5.910812 38 H 5.154297 4.562742 6.351211 0.976446 2.469631 39 H 6.420030 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599296 4.761566 5.390487 42 H 5.764209 3.041656 5.746415 4.830854 2.129372 43 H 2.451572 6.802575 11.089161 6.083435 6.594746 44 H 7.967115 6.092791 6.628308 4.585797 3.127419 45 H 4.443003 8.699238 12.642756 6.964569 7.987360 46 H 4.885014 7.359823 10.033400 3.818056 5.915232 47 H 6.789381 10.842259 14.475488 8.408973 9.652521 48 H 7.107217 9.822891 12.280799 6.081753 8.045158 6 7 8 9 10 6 N 0.000000 7 N 5.102241 0.000000 8 N 6.962403 2.256502 0.000000 9 N 7.600457 10.645732 12.752806 0.000000 10 C 3.180957 2.946543 4.380331 10.280601 0.000000 11 C 2.481331 4.441187 5.821676 10.017985 1.556831 12 C 3.540588 2.417661 3.596303 10.323286 1.549594 13 C 4.625190 3.312598 4.120131 11.713266 1.531712 14 C 3.005896 5.362752 6.863181 10.067502 2.545410 15 C 1.296058 4.891706 6.454524 8.858748 2.527378 16 C 5.493763 4.140316 4.272345 12.835257 2.571047 17 C 5.436959 3.610969 4.434613 12.073206 2.543502 18 C 1.375158 5.966423 7.766617 6.859906 4.372918 19 C 6.825799 5.033742 4.722792 14.126719 3.861158 20 C 6.779372 4.596359 4.870402 13.425552 3.838605 21 C 6.037740 2.199207 1.322319 12.288500 3.504496 22 C 2.313810 6.415878 7.923598 7.771493 4.749075 23 C 7.357190 5.201338 4.986103 14.372411 4.327629 24 C 2.446965 6.678414 8.638371 5.392421 5.468737 25 C 6.415060 1.323830 1.353053 11.766589 4.038156 26 C 3.732536 7.885319 9.764822 4.832321 6.769542 27 C 2.823290 6.441367 8.571893 4.834790 5.502012 28 C 4.867140 8.735500 10.697452 3.509378 7.859315 29 C 4.207347 7.452584 9.616731 3.511855 6.793309 30 C 5.060502 8.545293 10.632867 2.592412 7.873156 31 C 6.455621 9.673768 11.778261 1.163095 9.187886 32 H 3.327578 4.928612 5.928364 10.927302 2.141985 33 H 2.959973 2.712984 4.211601 9.343095 2.162661 34 H 3.980181 3.297977 3.919007 10.976824 2.202735 35 H 2.758119 5.284293 7.046030 9.258778 2.814123 36 H 4.037987 5.455403 6.747177 11.013829 2.760629 37 H 3.259197 6.373847 7.828245 10.150127 3.496690 38 H 3.739733 1.953634 4.042726 9.569632 1.929140 39 H 5.192915 3.525425 4.780521 11.346988 2.703412 40 H 7.570205 5.852693 5.241096 14.983370 4.725388 41 H 7.517178 5.193805 5.485484 13.818745 4.710446 42 H 6.369779 3.226828 2.152147 12.899200 3.902478 43 H 3.357138 7.250624 8.661667 7.742311 5.762670 44 H 7.132247 2.102471 2.148144 11.956887 4.873165 45 H 4.091634 8.320649 10.051168 5.636786 7.076561 46 H 2.444189 5.663682 7.849913 5.658017 4.701799 47 H 5.835129 9.702571 11.605910 3.487271 8.848387 48 H 4.841712 7.569027 9.784032 3.491765 7.113594 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529638 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482002 17 C 3.549968 3.642854 1.395767 3.601161 4.884312 18 C 3.663612 4.371764 5.852718 4.278175 2.216730 19 C 4.447465 4.371912 2.449428 4.874843 5.822766 20 C 4.729934 4.799968 2.439699 4.669316 6.144042 21 C 4.799370 2.524884 3.396942 5.990150 5.387963 22 C 3.912726 4.484232 6.145719 4.781233 2.437343 23 C 5.070392 5.069188 2.796047 5.194130 6.515619 24 C 4.920591 5.483939 6.970593 5.317217 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132841 26 C 6.151605 6.644064 8.278198 6.580366 4.721850 27 C 5.190705 5.701178 6.951225 5.363695 4.109378 28 C 7.339797 7.762484 9.368952 7.652176 5.968765 29 C 6.551819 6.969507 8.214751 6.629798 5.495019 30 C 7.515407 7.907687 9.344764 7.677371 6.295498 31 C 8.888670 9.227596 10.637524 8.981036 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845612 1.092650 3.454758 4.176903 2.610199 34 H 2.741754 1.088957 2.866750 4.219558 3.051481 35 H 2.160799 4.173320 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585343 4.897901 40 H 5.167373 5.049529 3.426718 5.667201 6.473931 41 H 5.610796 5.714737 3.426387 5.366730 6.999422 42 H 4.960713 2.863731 3.701962 6.235201 5.548601 43 H 4.950110 5.345792 7.143921 5.831274 3.498589 44 H 6.420019 4.446006 4.796294 7.181277 6.979340 45 H 6.339344 6.843873 8.563866 6.879247 4.850108 46 H 4.531398 5.076855 6.085997 4.612362 3.697326 47 H 8.283450 8.680521 10.363696 8.624454 6.868949 48 H 7.015910 7.390559 8.451729 6.966285 6.128700 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747346 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091358 2.427624 0.000000 21 C 3.417147 4.103814 6.807886 4.130215 4.723703 22 C 6.633714 7.237396 1.373183 7.994898 8.514924 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703646 1.467805 9.218402 9.079863 25 C 4.582541 4.099700 7.261283 5.181078 4.747030 26 C 9.092600 9.071438 2.508777 10.460327 10.444089 27 C 8.030596 7.448697 2.476563 9.331254 8.825810 28 C 10.275559 10.049376 3.777757 11.633845 11.432990 29 C 9.344932 8.606028 3.756578 10.625780 9.969512 30 C 10.392745 9.845532 4.267536 11.713216 11.222280 31 C 11.731307 11.053831 5.696824 13.035219 12.418191 32 H 2.754045 3.835822 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576211 5.447885 5.721538 34 H 2.914148 4.171972 4.665154 4.198052 5.169109 35 H 4.575888 3.812391 4.067587 5.600033 4.977799 36 H 3.399734 2.967747 5.339086 4.184390 3.826429 37 H 4.577054 4.602295 4.331061 5.543171 5.560889 38 H 3.984041 2.882581 4.847208 5.034265 4.194023 39 H 3.353123 1.084445 6.519979 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855234 3.403045 1.084565 42 H 3.320364 4.597804 7.070782 3.958584 5.097455 43 H 7.550589 8.273171 2.218367 8.902948 9.538853 44 H 5.463951 4.625816 7.983086 5.940671 5.159620 45 H 9.235514 9.481419 2.741142 10.607366 10.829533 46 H 7.247097 6.471937 2.660819 8.502549 7.838284 47 H 11.219611 11.088377 4.657048 12.587202 12.470976 48 H 9.670096 8.673524 4.626602 10.893245 10.000726 21 22 23 24 25 21 C 0.000000 22 C 6.829435 0.000000 23 C 4.713160 8.822864 0.000000 24 C 7.815458 2.537920 9.737220 0.000000 25 C 2.086972 7.640474 5.231009 7.968323 0.000000 26 C 8.917523 3.035365 11.051380 1.402877 9.143468 27 C 7.919657 3.766438 9.657664 1.403077 7.714507 28 C 9.954390 4.416508 12.138667 2.424502 9.966842 29 C 9.068105 4.950285 10.879329 2.424610 8.669234 30 C 10.025650 5.215756 12.064661 2.800012 9.754421 31 C 11.255651 6.621431 13.323850 4.229329 10.833248 32 H 4.794827 4.236004 4.840827 5.688540 5.922406 33 H 3.252651 3.763328 6.105228 4.577666 3.887588 34 H 2.649064 4.456846 5.153438 5.924504 4.131686 35 H 6.297634 4.863580 5.741088 4.854747 6.446500 36 H 5.964917 5.804037 4.338236 6.371786 6.410814 37 H 6.875216 4.702625 5.954685 5.379267 7.495093 38 H 3.676755 5.578005 5.087420 5.513403 3.139377 39 H 4.575439 7.201779 3.376996 7.304222 4.136880 40 H 4.611765 8.511837 2.163332 9.949846 5.906655 41 H 5.541811 9.383767 2.145451 9.744813 5.234351 42 H 1.080808 6.889376 4.799785 8.197956 3.146937 43 H 7.558638 1.081069 9.793960 2.946648 8.433488 44 H 3.131877 8.475294 5.779018 8.553487 1.081059 45 H 9.109921 2.745802 11.316192 2.163446 9.561104 46 H 7.254091 4.022270 8.733383 2.146480 6.938881 47 H 10.842955 5.084526 13.140593 3.409980 10.914686 48 H 9.361529 5.891441 11.013603 3.410166 8.730249 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812783 6.127524 8.077199 7.505795 8.383891 33 H 5.690297 4.832211 6.773152 6.067626 6.938392 34 H 6.973429 6.357902 8.186567 7.667425 8.495847 35 H 6.174810 4.652526 7.111900 5.832396 6.968710 36 H 7.656778 6.333030 8.709110 7.565815 8.673105 37 H 6.516054 5.584908 7.613706 6.829621 7.754283 38 H 6.856312 5.120993 7.694548 6.191362 7.408907 39 H 8.699058 6.870090 9.567970 7.933643 9.231420 40 H 11.135131 10.169972 12.358011 11.492376 12.525596 41 H 11.131713 9.360058 12.045604 10.422533 11.726640 42 H 9.235045 8.464921 10.355008 9.672275 10.556919 43 H 2.934246 4.309072 4.265954 5.311107 5.296446 44 H 9.730936 8.148931 10.445518 8.983928 10.106337 45 H 1.085615 3.405967 2.134696 3.876593 3.391148 46 H 3.394983 1.084937 3.876567 2.151672 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250139 3.316146 0.000000 34 H 9.856616 2.587001 1.779317 0.000000 35 H 8.208811 3.061827 4.260695 4.715315 0.000000 36 H 9.947946 2.505961 4.735145 4.531408 1.776323 37 H 9.061605 2.488038 4.899693 4.856964 1.774671 38 H 8.570441 4.032744 2.550152 3.470676 3.470065 39 H 10.370783 4.283730 4.506147 4.628508 3.475042 40 H 13.874472 4.519463 6.127197 4.670323 6.485318 41 H 12.857265 5.782256 6.574380 6.174248 5.530609 42 H 11.835424 4.719744 3.649636 2.548351 6.702733 43 H 6.631413 5.175813 4.582217 5.222800 5.926078 44 H 11.089790 6.855888 4.776306 5.183149 7.044044 45 H 4.584500 6.847609 5.920686 7.007343 6.632543 46 H 4.601720 5.549493 4.321325 5.839627 3.811098 47 H 2.670963 8.961081 7.676615 9.037999 8.127316 48 H 2.672964 8.032900 6.545607 8.189668 6.060248 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967124 4.812266 0.000000 39 H 3.088297 4.639655 2.414609 0.000000 40 H 5.007027 6.211945 6.009324 4.953640 0.000000 41 H 4.482189 6.253615 4.750751 2.505188 4.301126 42 H 6.199944 7.012996 4.499764 5.237892 4.202582 43 H 6.851011 5.680477 6.555434 8.257259 9.353652 44 H 7.085196 8.241495 3.659495 4.497563 6.696781 45 H 7.966034 6.713545 7.401175 9.220216 11.194667 46 H 5.503658 4.984895 4.189156 5.838900 9.392137 47 H 9.694889 8.521772 8.734307 10.631878 13.275104 48 H 7.812988 7.251667 6.267133 7.895852 11.816509 41 42 43 44 45 41 H 0.000000 42 H 6.004477 0.000000 43 H 10.426355 7.552424 0.000000 44 H 5.442952 4.163520 9.270934 0.000000 45 H 11.588510 9.305951 2.292148 10.230866 0.000000 46 H 8.328695 7.862812 4.770707 7.345311 4.296478 47 H 13.103763 11.198892 4.726705 11.402228 2.462741 48 H 10.348072 10.056330 6.330315 8.923102 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864514 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4990614511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4447130872 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3019 2440. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1459 484. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000351 -0.000000994 -0.000000593 2 9 0.000000195 -0.000000210 0.000000282 3 9 -0.000000254 0.000000897 0.000000781 4 8 -0.000000198 0.000000372 0.000000192 5 7 0.000000277 -0.000000065 0.000000755 6 7 0.000000027 -0.000000386 -0.000000551 7 7 0.000000246 0.000000367 0.000001176 8 7 0.000000502 0.000000292 0.000001595 9 7 -0.000000119 -0.000000198 -0.000000984 10 6 -0.000000029 0.000000169 0.000000160 11 6 -0.000000064 -0.000000011 -0.000000266 12 6 0.000000215 -0.000000164 0.000000417 13 6 -0.000000072 0.000000323 0.000000361 14 6 -0.000000299 0.000000293 -0.000000518 15 6 -0.000000076 -0.000000146 -0.000000368 16 6 0.000000037 0.000000163 0.000000341 17 6 -0.000000267 0.000000711 0.000000438 18 6 0.000000181 -0.000000617 -0.000000574 19 6 -0.000000036 0.000000339 0.000000514 20 6 -0.000000301 0.000000910 0.000000595 21 6 0.000000318 -0.000000188 0.000001084 22 6 0.000000156 -0.000000556 -0.000000636 23 6 -0.000000238 0.000000706 0.000000657 24 6 0.000000003 -0.000000437 -0.000000740 25 6 0.000000076 0.000000062 0.000001170 26 6 0.000000173 -0.000000794 -0.000000930 27 6 -0.000000082 0.000000004 -0.000000544 28 6 0.000000120 -0.000000627 -0.000001049 29 6 -0.000000125 -0.000000035 -0.000000611 30 6 -0.000000030 -0.000000316 -0.000000852 31 6 -0.000000281 -0.000000305 -0.000000825 32 1 0.000000016 -0.000000174 -0.000000305 33 1 0.000000239 -0.000000300 0.000000329 34 1 0.000000330 -0.000000388 0.000000358 35 1 -0.000000388 0.000000437 -0.000000536 36 1 -0.000000387 0.000000479 -0.000000426 37 1 -0.000000335 0.000000168 -0.000000855 38 1 -0.000000084 0.000000394 0.000000465 39 1 -0.000000344 0.000000862 0.000000415 40 1 0.000000060 0.000000190 0.000000561 41 1 -0.000000459 0.000001201 0.000000684 42 1 0.000000480 -0.000000335 0.000001082 43 1 0.000000376 -0.000001054 -0.000000746 44 1 0.000000169 0.000000526 0.000001576 45 1 0.000000262 -0.000001013 -0.000001000 46 1 -0.000000190 0.000000113 -0.000000436 47 1 0.000000137 -0.000000894 -0.000001120 48 1 -0.000000288 0.000000228 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001595 RMS 0.000000544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000035 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= 2.46D-11 DEPred=-3.16D-11 R=-7.77D-01 Trust test=-7.77D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-3.83832517D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 -0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94198 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17762 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07269 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 -0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 -0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00001 0.00001 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00001 -0.00001 -0.00481 D4 3.12487 -0.00000 0.00000 -0.00001 -0.00001 3.12486 D5 -2.84284 -0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 0.00000 0.00000 0.00001 0.00001 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00001 -0.00001 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 -0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 0.00000 0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04498 -0.00000 0.00000 0.00000 0.00000 -3.04498 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 -0.00000 -0.00000 1.88658 D64 -1.23761 0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23445 0.00000 0.00000 -0.00000 -0.00000 -2.23445 D66 0.92455 -0.00000 0.00000 -0.00001 -0.00001 0.92454 D67 -0.14731 0.00000 0.00000 -0.00000 -0.00000 -0.14731 D68 3.01169 -0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00001 0.00001 0.00368 D86 -3.12477 0.00000 0.00000 0.00001 0.00001 -3.12476 D87 3.12872 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95827 0.00000 0.00000 0.00007 0.00007 -2.95820 D90 0.18618 0.00000 0.00000 0.00007 0.00007 0.18625 D91 0.20048 0.00000 0.00000 0.00008 0.00008 0.20055 D92 -2.93826 0.00000 0.00000 0.00008 0.00008 -2.93818 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13129 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 -0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 -0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00001 -0.00001 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.373044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748109 -1.666343 2.622485 2 9 0 -3.555398 -0.966406 1.769297 3 9 0 -6.962338 -0.892115 -1.447330 4 8 0 -0.771059 0.250104 -1.225937 5 7 0 -2.107289 1.983597 0.748221 6 7 0 1.548477 -1.080829 0.259657 7 7 0 -1.831400 2.689222 -0.369672 8 7 0 -3.692636 3.487779 0.625270 9 7 0 8.589018 0.983228 -1.724632 10 6 0 -1.492579 -0.226753 -0.115882 11 6 0 -0.878226 -1.597555 0.293014 12 6 0 -1.353533 0.788755 1.046292 13 6 0 -2.971504 -0.419544 -0.464816 14 6 0 -0.803506 -2.546902 -0.904044 15 6 0 0.481441 -1.427267 0.908641 16 6 0 -3.932299 -0.775421 0.481627 17 6 0 -3.422678 -0.232983 -1.772409 18 6 0 2.645160 -0.978010 1.082927 19 6 0 -5.275447 -0.939933 0.183828 20 6 0 -4.760321 -0.388436 -2.123520 21 6 0 -3.225108 2.461884 1.316272 22 6 0 2.398285 -1.257579 2.404489 23 6 0 -5.667545 -0.739285 -1.133403 24 6 0 3.930255 -0.573915 0.500099 25 6 0 -2.810315 3.580030 -0.396371 26 6 0 5.129169 -0.655877 1.223944 27 6 0 3.962948 -0.088718 -0.816009 28 6 0 6.328593 -0.255241 0.657049 29 6 0 5.157633 0.313142 -1.393417 30 6 0 6.348407 0.233659 -0.657670 31 6 0 7.583535 0.646734 -1.246546 32 1 0 -1.543336 -2.020636 1.053524 33 1 0 -0.298605 1.051325 1.156142 34 1 0 -1.723740 0.385134 1.987496 35 1 0 -0.125569 -2.143521 -1.657493 36 1 0 -1.792201 -2.676841 -1.352156 37 1 0 -0.433341 -3.525588 -0.587623 38 1 0 -0.968635 1.203503 -1.299703 39 1 0 -2.689896 0.035166 -2.525502 40 1 0 -5.988763 -1.212167 0.953031 41 1 0 -5.102125 -0.241732 -3.142309 42 1 0 -3.647408 2.040627 2.217577 43 1 0 3.080205 -1.234535 3.243037 44 1 0 -2.879192 4.322341 -1.179263 45 1 0 5.130936 -1.048436 2.236097 46 1 0 3.033759 -0.031008 -1.373114 47 1 0 7.253818 -0.322668 1.220353 48 1 0 5.177841 0.690833 -2.410772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442748 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559714 4.266599 6.299651 0.000000 5 N 4.998822 3.441241 6.054888 2.947509 0.000000 6 N 2.562494 5.323687 8.682361 3.059186 4.795209 7 N 5.880290 4.572852 6.349318 2.794067 1.350446 8 N 7.090420 4.600804 5.845518 4.737628 2.188837 9 N 9.348664 12.786534 15.666476 9.401980 11.023916 10 C 3.819916 2.890711 5.668661 1.407197 2.451569 11 C 2.841854 3.121701 6.367328 2.394272 3.813458 12 C 3.595662 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149414 6.400366 2.815655 4.995524 15 C 1.750866 4.153215 7.826036 2.989775 4.285003 16 C 5.223335 1.355221 3.593833 3.736430 3.318722 17 C 6.226161 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935472 4.302287 5.609716 19 C 6.538956 2.339440 2.347033 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138550 4.572966 21 C 5.876640 3.473830 5.731814 4.168591 1.341998 22 C 1.713969 5.994547 10.128738 5.049538 5.792119 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602626 11.069883 5.075486 6.561583 25 C 7.021418 5.090712 6.192244 3.991886 2.086369 26 C 4.708572 8.707212 12.385316 6.452551 7.717478 27 C 4.964608 7.998729 10.972961 4.763787 6.602203 28 C 6.082429 9.971766 13.471557 7.362477 8.728391 29 C 6.284086 9.357186 12.179871 5.931393 7.756038 30 C 6.762600 10.267213 13.381586 7.142128 8.748577 31 C 8.187966 11.652183 14.628424 8.364030 9.983906 32 H 2.799622 2.381622 6.073994 3.308868 4.055260 33 H 3.260596 3.879935 7.413525 2.557238 2.075300 34 H 3.274417 2.286754 6.393145 3.354398 2.058640 35 H 4.394227 4.989211 6.953531 2.516414 5.171826 36 H 4.824112 3.972144 5.470340 3.102526 5.121577 37 H 3.893252 4.674583 7.092396 3.844132 5.910813 38 H 5.154298 4.562742 6.351211 0.976446 2.469630 39 H 6.420030 4.494167 4.502894 2.327446 3.853969 40 H 6.955487 2.578363 2.609984 5.840426 5.031968 41 H 8.335922 5.200134 2.599296 4.761566 5.390487 42 H 5.764212 3.041656 5.746414 4.830853 2.129372 43 H 2.451574 6.802575 11.089160 6.083430 6.594739 44 H 7.967116 6.092792 6.628309 4.585796 3.127419 45 H 4.443004 8.699255 12.642759 6.964585 7.987422 46 H 4.885011 7.359804 10.033392 3.818027 5.915156 47 H 6.789381 10.842274 14.475493 8.408987 9.652569 48 H 7.107213 9.822876 12.280793 6.081734 8.045098 6 7 8 9 10 6 N 0.000000 7 N 5.102245 0.000000 8 N 6.962408 2.256502 0.000000 9 N 7.600457 10.645725 12.752798 0.000000 10 C 3.180959 2.946543 4.380332 10.280600 0.000000 11 C 2.481331 4.441188 5.821677 10.017986 1.556832 12 C 3.540594 2.417661 3.596303 10.323283 1.549594 13 C 4.625191 3.312599 4.120132 11.713266 1.531712 14 C 3.005893 5.362753 6.863181 10.067507 2.545410 15 C 1.296058 4.891707 6.454525 8.858748 2.527378 16 C 5.493764 4.140318 4.272346 12.835256 2.571047 17 C 5.436959 3.610971 4.434615 12.073206 2.543502 18 C 1.375158 5.966425 7.766620 6.859905 4.372919 19 C 6.825800 5.033745 4.722795 14.126718 3.861158 20 C 6.779371 4.596361 4.870404 13.425552 3.838605 21 C 6.037745 2.199207 1.322319 12.288494 3.504496 22 C 2.313810 6.415874 7.923596 7.771488 4.749073 23 C 7.357189 5.201341 4.986106 14.372411 4.327629 24 C 2.446966 6.678415 8.638373 5.392420 5.468737 25 C 6.415064 1.323830 1.353053 11.766582 4.038156 26 C 3.732531 7.885355 9.764863 4.832320 6.769552 27 C 2.823298 6.441322 8.571848 4.834790 5.502000 28 C 4.867137 8.735531 10.697487 3.509378 7.859324 29 C 4.207353 7.452543 9.616688 3.511854 6.793299 30 C 5.060503 8.545289 10.632863 2.592412 7.873155 31 C 6.455622 9.673762 11.778254 1.163095 9.187886 32 H 3.327577 4.928613 5.928366 10.927303 2.141985 33 H 2.959980 2.712983 4.211601 9.343091 2.162661 34 H 3.980186 3.297977 3.919007 10.976821 2.202735 35 H 2.758117 5.284292 7.046028 9.258785 2.814122 36 H 4.037985 5.455405 6.747178 11.013835 2.760630 37 H 3.259192 6.373848 7.828246 10.150132 3.496690 38 H 3.739736 1.953633 4.042725 9.569630 1.929140 39 H 5.192914 3.525426 4.780521 11.346988 2.703412 40 H 7.570205 5.852696 5.241099 14.983369 4.725387 41 H 7.517177 5.193808 5.485486 13.818745 4.710446 42 H 6.369785 3.226828 2.152147 12.899195 3.902478 43 H 3.357138 7.250614 8.661659 7.742302 5.762666 44 H 7.132250 2.102471 2.148144 11.956879 4.873165 45 H 4.091623 8.320712 10.051241 5.636787 7.076576 46 H 2.444203 5.663596 7.849828 5.658016 4.701775 47 H 5.835123 9.702621 11.605968 3.487271 8.848401 48 H 4.841721 7.568957 9.783958 3.491764 7.113578 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880422 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395767 3.601159 4.884311 18 C 3.663611 4.371767 5.852718 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822766 20 C 4.729934 4.799968 2.439699 4.669313 6.144041 21 C 4.799371 2.524884 3.396942 5.990150 5.387965 22 C 3.912727 4.484230 6.145718 4.781235 2.437344 23 C 5.070392 5.069188 2.796047 5.194128 6.515619 24 C 4.920591 5.483941 6.970593 5.317216 3.576232 25 C 5.569167 3.463338 4.003406 6.467172 6.132841 26 C 6.151600 6.644091 8.278204 6.580345 4.721846 27 C 5.190711 5.701149 6.951216 5.363721 4.109382 28 C 7.339793 7.762506 9.368958 7.652160 5.968763 29 C 6.551825 6.969482 8.214743 6.629821 5.495022 30 C 7.515408 7.907686 9.344763 7.677374 6.295498 31 C 8.888672 9.227593 10.637524 8.981040 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845614 1.092650 3.454757 4.176904 2.610201 34 H 2.741755 1.088957 2.866750 4.219558 3.051483 35 H 2.160799 4.173319 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473931 41 H 5.610795 5.714737 3.426387 5.366727 6.999421 42 H 4.960714 2.863731 3.701961 6.235200 5.548603 43 H 4.950111 5.345786 7.143918 5.831278 3.498589 44 H 6.420019 4.446006 4.796294 7.181276 6.979341 45 H 6.339332 6.843921 8.563876 6.879207 4.850099 46 H 4.531410 5.076797 6.085980 4.612413 3.697333 47 H 8.283443 8.680556 10.363706 8.624428 6.868944 48 H 7.015919 7.390517 8.451717 6.966324 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747346 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417147 4.103814 6.807890 4.130215 4.723703 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387978 24 C 7.865157 7.703645 1.467805 9.218403 9.079862 25 C 4.582541 4.099700 7.261285 5.181079 4.747029 26 C 9.092608 9.071442 2.508776 10.460333 10.444092 27 C 8.030587 7.448690 2.476563 9.331247 8.825805 28 C 10.275566 10.049380 3.777756 11.633851 11.432992 29 C 9.344925 8.606023 3.756578 10.625774 9.969508 30 C 10.392744 9.845531 4.267535 11.713215 11.222279 31 C 11.731306 11.053830 5.696823 13.035218 12.418190 32 H 2.754045 3.835822 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576215 5.447885 5.721538 34 H 2.914149 4.171972 4.665158 4.198052 5.169109 35 H 4.575885 3.812387 4.067586 5.600030 4.977794 36 H 3.399732 2.967745 5.339085 4.184388 3.826426 37 H 4.577054 4.602294 4.331058 5.543171 5.560887 38 H 3.984041 2.882581 4.847210 5.034264 4.194023 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320363 4.597803 7.070786 3.958584 5.097455 43 H 7.550588 8.273168 2.218366 8.902947 9.538851 44 H 5.463952 4.625816 7.983088 5.940672 5.159621 45 H 9.235525 9.481424 2.741139 10.607375 10.829535 46 H 7.247080 6.471925 2.660819 8.502536 7.838275 47 H 11.219622 11.088383 4.657047 12.587211 12.470981 48 H 9.670084 8.673515 4.626602 10.893236 10.000720 21 22 23 24 25 21 C 0.000000 22 C 6.829434 0.000000 23 C 4.713161 8.822863 0.000000 24 C 7.815461 2.537918 9.737219 0.000000 25 C 2.086972 7.640471 5.231009 7.968325 0.000000 26 C 8.917562 3.035368 11.051383 1.402877 9.143508 27 C 7.919617 3.766432 9.657658 1.403077 7.714460 28 C 9.954423 4.416509 12.138671 2.424502 9.966877 29 C 9.068068 4.950278 10.879324 2.424609 8.669190 30 C 10.025648 5.215752 12.064660 2.800011 9.754417 31 C 11.255646 6.621426 13.323850 4.229327 10.833243 32 H 4.794828 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763326 6.105228 4.577669 3.887587 34 H 2.649064 4.456846 5.153438 5.924507 4.131686 35 H 6.297633 4.863582 5.741084 4.854748 6.446497 36 H 5.964916 5.804038 4.338233 6.371786 6.410813 37 H 6.875217 4.702627 5.954683 5.379265 7.495092 38 H 3.676754 5.578002 5.087419 5.513404 3.139375 39 H 4.575438 7.201776 3.376996 7.304221 4.136878 40 H 4.611766 8.511837 2.163332 9.949846 5.906655 41 H 5.541811 9.383765 2.145451 9.744812 5.234351 42 H 1.080808 6.889376 4.799784 8.197959 3.146937 43 H 7.558632 1.081069 9.793959 2.946645 8.433479 44 H 3.131877 8.475291 5.779020 8.553488 1.081059 45 H 9.109989 2.745811 11.316196 2.163446 9.561175 46 H 7.254014 4.022261 8.733373 2.146481 6.938791 47 H 10.843008 5.084530 13.140600 3.409980 10.914744 48 H 9.361465 5.891433 11.013596 3.410165 8.730172 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127530 8.077195 7.505800 8.383891 33 H 5.690331 4.832175 6.773180 6.067595 6.938390 34 H 6.973455 6.357877 8.186588 7.667402 8.495846 35 H 6.174790 4.652556 7.111885 5.832423 6.968715 36 H 7.656758 6.333054 8.709096 7.565838 8.673109 37 H 6.516021 5.584943 7.613681 6.829653 7.754286 38 H 6.856333 5.120967 7.694566 6.191340 7.408907 39 H 8.699061 6.870083 9.567973 7.933638 9.231420 40 H 11.135137 10.169965 12.358017 11.492369 12.525595 41 H 11.131713 9.360054 12.045605 10.422530 11.726640 42 H 9.235083 8.464885 10.355040 9.672240 10.556917 43 H 2.934253 4.309059 4.265956 5.311094 5.296438 44 H 9.730977 8.148882 10.445554 8.983880 10.106333 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401293 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250136 3.316146 0.000000 34 H 9.856614 2.587002 1.779317 0.000000 35 H 8.208818 3.061827 4.260696 4.715315 0.000000 36 H 9.947952 2.505960 4.735146 4.531408 1.776324 37 H 9.061609 2.488038 4.899694 4.856966 1.774671 38 H 8.570439 4.032745 2.550152 3.470676 3.470064 39 H 10.370783 4.283730 4.506146 4.628508 3.475038 40 H 13.874471 4.519463 6.127197 4.670323 6.485315 41 H 12.857265 5.782256 6.574380 6.174248 5.530604 42 H 11.835420 4.719745 3.649636 2.548351 6.702732 43 H 6.631404 5.175815 4.582210 5.222796 5.926082 44 H 11.089783 6.855889 4.776306 5.183149 7.044042 45 H 4.584501 6.847596 5.920745 7.007390 6.632504 46 H 4.601719 5.549504 4.321254 5.839578 3.811159 47 H 2.670963 8.961074 7.676658 9.038033 8.127291 48 H 2.672963 8.032909 6.545556 8.189630 6.060292 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088297 4.639653 2.414609 0.000000 40 H 5.007024 6.211944 6.009323 4.953640 0.000000 41 H 4.482186 6.253613 4.750751 2.505188 4.301126 42 H 6.199943 7.012997 4.499763 5.237891 4.202581 43 H 6.851014 5.680483 6.555427 8.257255 9.353653 44 H 7.085196 8.241494 3.659493 4.497562 6.696782 45 H 7.965997 6.713484 7.401208 9.220219 11.194677 46 H 5.503704 4.984964 4.189100 5.838887 9.392124 47 H 9.694865 8.521731 8.734335 10.631883 13.275113 48 H 7.813027 7.251720 6.267094 7.895844 11.816498 41 42 43 44 45 41 H 0.000000 42 H 6.004476 0.000000 43 H 10.426352 7.552419 0.000000 44 H 5.442953 4.163520 9.270924 0.000000 45 H 11.588510 9.306019 2.292174 10.230938 0.000000 46 H 8.328689 7.862743 4.770691 7.345218 4.296478 47 H 13.103766 11.198944 4.726712 11.402288 2.462743 48 H 10.348068 10.056271 6.330299 8.923018 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991156656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4447672774 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 809 242. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000180 -0.000000356 -0.000000502 2 9 0.000000194 -0.000000203 0.000000227 3 9 -0.000000270 0.000000896 0.000000792 4 8 -0.000000067 0.000000357 0.000000223 5 7 0.000000225 0.000000069 0.000000939 6 7 -0.000000190 0.000000027 -0.000000534 7 7 0.000000017 0.000000005 0.000000721 8 7 0.000000144 -0.000000218 0.000001339 9 7 -0.000000181 -0.000000198 -0.000000935 10 6 -0.000000006 0.000000044 0.000000133 11 6 -0.000000121 0.000000031 -0.000000272 12 6 0.000000228 -0.000000221 0.000000448 13 6 -0.000000150 0.000000335 0.000000293 14 6 -0.000000287 0.000000259 -0.000000601 15 6 0.000000202 -0.000000627 -0.000000483 16 6 0.000000018 0.000000154 0.000000386 17 6 -0.000000241 0.000000709 0.000000520 18 6 -0.000000052 -0.000000372 -0.000000657 19 6 0.000000030 0.000000337 0.000000592 20 6 -0.000000310 0.000000906 0.000000613 21 6 0.000000457 -0.000000050 0.000001245 22 6 0.000000366 -0.000001170 -0.000000580 23 6 -0.000000242 0.000000719 0.000000565 24 6 0.000000140 -0.000000406 -0.000000619 25 6 0.000000511 0.000000648 0.000001610 26 6 0.000000183 -0.000000736 -0.000000862 27 6 -0.000000181 -0.000000098 -0.000000650 28 6 0.000000055 -0.000000631 -0.000000958 29 6 -0.000000047 -0.000000041 -0.000000667 30 6 0.000000026 -0.000000285 -0.000000839 31 6 -0.000000171 -0.000000311 -0.000000921 32 1 0.000000007 -0.000000147 -0.000000296 33 1 0.000000300 -0.000000310 0.000000344 34 1 0.000000335 -0.000000413 0.000000358 35 1 -0.000000412 0.000000417 -0.000000509 36 1 -0.000000381 0.000000477 -0.000000436 37 1 -0.000000347 0.000000186 -0.000000836 38 1 -0.000000091 0.000000423 0.000000472 39 1 -0.000000366 0.000000846 0.000000417 40 1 0.000000035 0.000000188 0.000000545 41 1 -0.000000467 0.000001201 0.000000683 42 1 0.000000516 -0.000000291 0.000001037 43 1 0.000000391 -0.000001148 -0.000000748 44 1 0.000000175 0.000000511 0.000001537 45 1 0.000000226 -0.000000965 -0.000001024 46 1 -0.000000224 0.000000100 -0.000000427 47 1 0.000000139 -0.000000867 -0.000001126 48 1 -0.000000297 0.000000217 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001610 RMS 0.000000548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000052 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= -8.64D-11 DEPred=-2.37D-11 R= 3.64D+00 Trust test= 3.64D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-6.71444916D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94198 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 -0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 -0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00001 -0.00001 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00481 0.00000 0.00000 0.00001 0.00001 -0.00480 D4 3.12486 0.00000 0.00000 0.00001 0.00001 3.12487 D5 -2.84285 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01687 0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 -0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00001 0.00001 -0.00411 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 -0.00000 0.00000 -0.00001 -0.00001 -0.00322 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00001 0.00001 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00001 -0.00001 1.88657 D64 -1.23761 -0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23445 -0.00000 0.00000 -0.00001 -0.00001 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14731 -0.00000 0.00000 -0.00001 -0.00001 -0.14732 D68 3.01168 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00001 -0.00001 0.00368 D86 -3.12476 -0.00000 0.00000 -0.00001 -0.00001 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D89 -2.95820 -0.00000 0.00000 -0.00005 -0.00005 -2.95825 D90 0.18625 -0.00000 0.00000 -0.00005 -0.00005 0.18620 D91 0.20055 -0.00000 0.00000 -0.00005 -0.00005 0.20050 D92 -2.93818 -0.00000 0.00000 -0.00005 -0.00005 -2.93823 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 -0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.850073D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748105 -1.666342 2.622481 2 9 0 -3.555398 -0.966414 1.769292 3 9 0 -6.962338 -0.892102 -1.447335 4 8 0 -0.771058 0.250108 -1.225935 5 7 0 -2.107288 1.983592 0.748232 6 7 0 1.548476 -1.080827 0.259654 7 7 0 -1.831402 2.689221 -0.369659 8 7 0 -3.692637 3.487773 0.625291 9 7 0 8.589020 0.983219 -1.724636 10 6 0 -1.492579 -0.226754 -0.115884 11 6 0 -0.878226 -1.597557 0.293007 12 6 0 -1.353532 0.788748 1.046296 13 6 0 -2.971504 -0.419542 -0.464818 14 6 0 -0.803506 -2.546900 -0.904054 15 6 0 0.481440 -1.427271 0.908635 16 6 0 -3.932298 -0.775422 0.481623 17 6 0 -3.422678 -0.232973 -1.772411 18 6 0 2.645158 -0.978009 1.082925 19 6 0 -5.275447 -0.939931 0.183824 20 6 0 -4.760321 -0.388423 -2.123522 21 6 0 -3.225106 2.461876 1.316288 22 6 0 2.398283 -1.257587 2.404485 23 6 0 -5.667545 -0.739275 -1.133406 24 6 0 3.930254 -0.573913 0.500098 25 6 0 -2.810315 3.580033 -0.396349 26 6 0 5.129160 -0.655826 1.223961 27 6 0 3.962955 -0.088767 -0.816028 28 6 0 6.328584 -0.255191 0.657065 29 6 0 5.157641 0.313090 -1.393437 30 6 0 6.348407 0.233656 -0.657673 31 6 0 7.583536 0.646728 -1.246550 32 1 0 -1.543337 -2.020640 1.053515 33 1 0 -0.298603 1.051317 1.156147 34 1 0 -1.723737 0.385122 1.987498 35 1 0 -0.125567 -2.143517 -1.657502 36 1 0 -1.792200 -2.676837 -1.352168 37 1 0 -0.433342 -3.525588 -0.587636 38 1 0 -0.968633 1.203508 -1.299698 39 1 0 -2.689896 0.035178 -2.525502 40 1 0 -5.988764 -1.212168 0.953025 41 1 0 -5.102124 -0.241713 -3.142310 42 1 0 -3.647404 2.040614 2.217591 43 1 0 3.080202 -1.234551 3.243035 44 1 0 -2.879194 4.322348 -1.179237 45 1 0 5.130922 -1.048340 2.236132 46 1 0 3.033772 -0.031094 -1.373147 47 1 0 7.253804 -0.322579 1.220384 48 1 0 5.177855 0.690740 -2.410808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442743 0.000000 3 F 8.752929 4.686091 0.000000 4 O 4.559708 4.266599 6.299652 0.000000 5 N 4.998809 3.441238 6.054886 2.947510 0.000000 6 N 2.562493 5.323685 8.682360 3.059183 4.795204 7 N 5.880279 4.572848 6.349312 2.794068 1.350446 8 N 7.090405 4.600799 5.845513 4.737630 2.188836 9 N 9.348665 12.786535 15.666476 9.401979 11.023920 10 C 3.819911 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813457 12 C 3.595650 2.907152 6.364131 2.406750 1.443829 13 C 4.992135 2.373025 4.137077 2.422745 2.827262 14 C 3.952129 4.149413 6.400370 2.815656 4.995524 15 C 1.750865 4.153213 7.826036 2.989773 4.285001 16 C 5.223331 1.355221 3.593833 3.736430 3.318720 17 C 6.226158 3.619283 3.615152 2.750108 3.605142 18 C 2.538276 6.238440 9.935471 4.302283 5.609710 19 C 6.538952 2.339440 2.347033 4.867560 4.347732 20 C 7.382437 4.115813 2.357923 4.138551 4.572965 21 C 5.876625 3.473827 5.731813 4.168593 1.341998 22 C 1.713969 5.994544 10.128737 5.049536 5.792114 23 C 7.491776 3.597001 1.341043 4.996302 4.861070 24 C 3.977937 7.602624 11.069882 5.075483 6.561578 25 C 7.021405 5.090710 6.192242 3.991890 2.086369 26 C 4.708572 8.707204 12.385313 6.452541 7.717450 27 C 4.964609 7.998736 10.972963 4.763794 6.602229 28 C 6.082430 9.971759 13.471554 7.362468 8.728368 29 C 6.284088 9.357192 12.179873 5.931399 7.756064 30 C 6.762602 10.267213 13.381585 7.142126 8.748578 31 C 8.187967 11.652183 14.628423 8.364028 9.983909 32 H 2.799622 2.381621 6.073995 3.308868 4.055258 33 H 3.260583 3.879935 7.413525 2.557237 2.075300 34 H 3.274402 2.286754 6.393146 3.354397 2.058640 35 H 4.394229 4.989211 6.953535 2.516416 5.171828 36 H 4.824115 3.972144 5.470344 3.102527 5.121578 37 H 3.893258 4.674581 7.092399 3.844133 5.910812 38 H 5.154290 4.562741 6.351210 0.976446 2.469632 39 H 6.420027 4.494167 4.502894 2.327447 3.853970 40 H 6.955484 2.578363 2.609984 5.840426 5.031966 41 H 8.335920 5.200134 2.599297 4.761567 5.390487 42 H 5.764196 3.041653 5.746416 4.830855 2.129372 43 H 2.451573 6.802573 11.089159 6.083429 6.594736 44 H 7.967104 6.092789 6.628305 4.585799 3.127419 45 H 4.443003 8.699242 12.642756 6.964570 7.987374 46 H 4.885013 7.359817 10.033397 3.818046 5.915210 47 H 6.789381 10.842263 14.475488 8.408974 9.652533 48 H 7.107216 9.822887 12.280796 6.081747 8.045142 6 7 8 9 10 6 N 0.000000 7 N 5.102242 0.000000 8 N 6.962403 2.256502 0.000000 9 N 7.600457 10.645732 12.752805 0.000000 10 C 3.180956 2.946543 4.380331 10.280600 0.000000 11 C 2.481331 4.441187 5.821675 10.017985 1.556831 12 C 3.540588 2.417661 3.596302 10.323285 1.549594 13 C 4.625189 3.312596 4.120130 11.713265 1.531712 14 C 3.005895 5.362753 6.863181 10.067504 2.545411 15 C 1.296058 4.891706 6.454522 8.858748 2.527377 16 C 5.493763 4.140314 4.272342 12.835256 2.571047 17 C 5.436958 3.610968 4.434614 12.073205 2.543502 18 C 1.375158 5.966421 7.766614 6.859905 4.372916 19 C 6.825799 5.033739 4.722789 14.126718 3.861158 20 C 6.779371 4.596356 4.870401 13.425551 3.838605 21 C 6.037740 2.199207 1.322319 12.288499 3.504496 22 C 2.313810 6.415871 7.923590 7.771491 4.749071 23 C 7.357189 5.201335 4.986102 14.372410 4.327629 24 C 2.446966 6.678413 8.638369 5.392421 5.468735 25 C 6.415061 1.323830 1.353053 11.766589 4.038157 26 C 3.732535 7.885328 9.764831 4.832320 6.769543 27 C 2.823293 6.441354 8.571880 4.834790 5.502008 28 C 4.867140 8.735509 10.697461 3.509377 7.859316 29 C 4.207350 7.452574 9.616720 3.511855 6.793306 30 C 5.060503 8.545293 10.632866 2.592412 7.873155 31 C 6.455621 9.673768 11.778260 1.163095 9.187885 32 H 3.327578 4.928610 5.928362 10.927303 2.141985 33 H 2.959973 2.712984 4.211601 9.343093 2.162661 34 H 3.980180 3.297977 3.919007 10.976822 2.202735 35 H 2.758118 5.284295 7.046031 9.258780 2.814123 36 H 4.037987 5.455405 6.747178 11.013831 2.760630 37 H 3.259196 6.373848 7.828245 10.150129 3.496690 38 H 3.739733 1.953635 4.042727 9.569631 1.929140 39 H 5.192914 3.525424 4.780522 11.346987 2.703412 40 H 7.570205 5.852690 5.241092 14.983370 4.725388 41 H 7.517177 5.193803 5.485484 13.818744 4.710446 42 H 6.369779 3.226828 2.152147 12.899198 3.902478 43 H 3.357138 7.250614 8.661656 7.742307 5.762666 44 H 7.132248 2.102471 2.148145 11.956888 4.873166 45 H 4.091631 8.320665 10.051185 5.636786 7.076563 46 H 2.444193 5.663658 7.849889 5.658017 4.701792 47 H 5.835127 9.702584 11.605924 3.487270 8.848390 48 H 4.841715 7.569010 9.784013 3.491765 7.113590 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529638 3.902941 3.069006 0.000000 15 C 1.502228 2.880419 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482001 17 C 3.549968 3.642854 1.395766 3.601162 4.884311 18 C 3.663611 4.371761 5.852717 4.278176 2.216729 19 C 4.447465 4.371912 2.449428 4.874843 5.822766 20 C 4.729935 4.799968 2.439699 4.669316 6.144042 21 C 4.799369 2.524884 3.396942 5.990151 5.387961 22 C 3.912727 4.484225 6.145716 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194130 6.515619 24 C 4.920591 5.483937 6.970592 5.317217 3.576232 25 C 5.569167 3.463338 4.003407 6.467176 6.132840 26 C 6.151603 6.644069 8.278198 6.580360 4.721849 27 C 5.190707 5.701168 6.951222 5.363703 4.109380 28 C 7.339796 7.762488 9.368953 7.652172 5.968765 29 C 6.551821 6.969500 8.214748 6.629805 5.495021 30 C 7.515408 7.907686 9.344763 7.677372 6.295498 31 C 8.888671 9.227594 10.637523 8.981037 7.706235 32 H 1.095328 2.815802 2.628405 2.157864 2.114900 33 H 2.845612 1.092650 3.454757 4.176904 2.610197 34 H 2.741753 1.088957 2.866751 4.219557 3.051479 35 H 2.160799 4.173320 3.534677 1.090872 2.732495 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704251 4.013088 1.093147 2.734701 38 H 3.223484 2.413268 2.709761 3.774833 3.728330 39 H 3.727193 3.887348 2.128965 3.585344 4.897901 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610796 5.714737 3.426387 5.366731 6.999422 42 H 4.960712 2.863730 3.701963 6.235200 5.548599 43 H 4.950110 5.345783 7.143918 5.831277 3.498589 44 H 6.420019 4.446006 4.796293 7.181280 6.979340 45 H 6.339340 6.843884 8.563867 6.879236 4.850105 46 H 4.531402 5.076838 6.085991 4.612378 3.697328 47 H 8.283448 8.680529 10.363697 8.624446 6.868947 48 H 7.015913 7.390547 8.451725 6.966297 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747344 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417146 4.103816 6.807883 4.130213 4.723704 22 C 6.633712 7.237394 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865156 7.703644 1.467805 9.218402 9.079861 25 C 4.582540 4.099701 7.261280 5.181076 4.747030 26 C 9.092602 9.071438 2.508776 10.460328 10.444089 27 C 8.030593 7.448693 2.476563 9.331252 8.825807 28 C 10.275560 10.049376 3.777757 11.633846 11.432989 29 C 9.344930 8.606026 3.756578 10.625778 9.969510 30 C 10.392744 9.845531 4.267536 11.713215 11.222278 31 C 11.731306 11.053829 5.696824 13.035218 12.418189 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576208 5.447885 5.721538 34 H 2.914149 4.171973 4.665151 4.198053 5.169110 35 H 4.575887 3.812390 4.067587 5.600032 4.977798 36 H 3.399733 2.967748 5.339087 4.184390 3.826430 37 H 4.577054 4.602296 4.331062 5.543172 5.560890 38 H 3.984040 2.882580 4.847205 5.034264 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320363 4.597806 7.070778 3.958583 5.097457 43 H 7.550587 8.273167 2.218366 8.902946 9.538850 44 H 5.463949 4.625816 7.983084 5.940668 5.159619 45 H 9.235516 9.481419 2.741141 10.607367 10.829532 46 H 7.247091 6.471932 2.660819 8.502545 7.838280 47 H 11.219613 11.088377 4.657048 12.587204 12.470976 48 H 9.670092 8.673521 4.626602 10.893242 10.000723 21 22 23 24 25 21 C 0.000000 22 C 6.829427 0.000000 23 C 4.713160 8.822862 0.000000 24 C 7.815456 2.537919 9.737218 0.000000 25 C 2.086972 7.640466 5.231008 7.968321 0.000000 26 C 8.917530 3.035366 11.051380 1.402877 9.143477 27 C 7.919644 3.766437 9.657661 1.403077 7.714493 28 C 9.954397 4.416508 12.138667 2.424502 9.966850 29 C 9.068095 4.950283 10.879327 2.424610 8.669223 30 C 10.025649 5.215755 12.064660 2.800012 9.754420 31 C 11.255649 6.621429 13.323849 4.229328 10.833248 32 H 4.794825 4.236005 4.840828 5.688540 5.922405 33 H 3.252651 3.763321 6.105228 4.577664 3.887588 34 H 2.649063 4.456840 5.153439 5.924502 4.131686 35 H 6.297635 4.863582 5.741088 4.854748 6.446503 36 H 5.964917 5.804039 4.338237 6.371786 6.410816 37 H 6.875216 4.702629 5.954686 5.379268 7.495094 38 H 3.676757 5.578000 5.087419 5.513400 3.139379 39 H 4.575441 7.201776 3.376996 7.304220 4.136882 40 H 4.611764 8.511836 2.163332 9.949846 5.906652 41 H 5.541812 9.383765 2.145451 9.744811 5.234352 42 H 1.080808 6.889368 4.799785 8.197953 3.146937 43 H 7.558627 1.081069 9.793958 2.946647 8.433476 44 H 3.131877 8.475287 5.779016 8.553485 1.081059 45 H 9.109936 2.745805 11.316192 2.163446 9.561121 46 H 7.254068 4.022267 8.733379 2.146481 6.938856 47 H 10.842967 5.084527 13.140594 3.409980 10.914700 48 H 9.361512 5.891438 11.013601 3.410166 8.730230 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812782 6.127526 8.077198 7.505797 8.383891 33 H 5.690304 4.832199 6.773158 6.067616 6.938390 34 H 6.973433 6.357893 8.186571 7.667417 8.495845 35 H 6.174805 4.652536 7.111896 5.832404 6.968712 36 H 7.656772 6.333038 8.709106 7.565822 8.673106 37 H 6.516046 5.584920 7.613700 6.829631 7.754285 38 H 6.856316 5.120984 7.694551 6.191355 7.408906 39 H 8.699057 6.870086 9.567969 7.933640 9.231419 40 H 11.135132 10.169970 12.358012 11.492374 12.525595 41 H 11.131711 9.360056 12.045602 10.422531 11.726639 42 H 9.235051 8.464908 10.355013 9.672264 10.556916 43 H 2.934248 4.309068 4.265954 5.311103 5.296443 44 H 9.730946 8.148917 10.445528 8.983916 10.106337 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250138 3.316145 0.000000 34 H 9.856614 2.586999 1.779317 0.000000 35 H 8.208813 3.061827 4.260695 4.715314 0.000000 36 H 9.947948 2.505961 4.735146 4.531407 1.776323 37 H 9.061607 2.488038 4.899693 4.856963 1.774671 38 H 8.570439 4.032744 2.550152 3.470676 3.470066 39 H 10.370782 4.283731 4.506146 4.628509 3.475042 40 H 13.874471 4.519463 6.127197 4.670324 6.485317 41 H 12.857263 5.782257 6.574380 6.174249 5.530609 42 H 11.835422 4.719741 3.649635 2.548350 6.702733 43 H 6.631410 5.175814 4.582207 5.222791 5.926081 44 H 11.089790 6.855887 4.776306 5.183149 7.044048 45 H 4.584500 6.847604 5.920699 7.007352 6.632531 46 H 4.601719 5.549496 4.321304 5.839612 3.811117 47 H 2.670963 8.961079 7.676625 9.038006 8.127309 48 H 2.672964 8.032904 6.545592 8.189657 6.060262 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812267 0.000000 39 H 3.088299 4.639657 2.414609 0.000000 40 H 5.007027 6.211945 6.009323 4.953640 0.000000 41 H 4.482190 6.253616 4.750750 2.505188 4.301125 42 H 6.199944 7.012995 4.499765 5.237894 4.202581 43 H 6.851013 5.680482 6.555427 8.257255 9.353651 44 H 7.085199 8.241497 3.659497 4.497565 6.696777 45 H 7.966023 6.713528 7.401181 9.220215 11.194669 46 H 5.503672 4.984917 4.189139 5.838894 9.392133 47 H 9.694882 8.521761 8.734313 10.631877 13.275106 48 H 7.813000 7.251683 6.267122 7.895849 11.816506 41 42 43 44 45 41 H 0.000000 42 H 6.004479 0.000000 43 H 10.426352 7.552412 0.000000 44 H 5.442952 4.163520 9.270923 0.000000 45 H 11.588508 9.305965 2.292156 10.230884 0.000000 46 H 8.328692 7.862791 4.770702 7.345286 4.296478 47 H 13.103763 11.198903 4.726707 11.402244 2.462742 48 H 10.348070 10.056313 6.330310 8.923081 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631488 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4995074943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4451590944 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 433. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1454. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2015 146. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000365 -0.000001409 -0.000000601 2 9 0.000000176 -0.000000218 0.000000313 3 9 -0.000000273 0.000000890 0.000000774 4 8 -0.000000250 0.000000387 0.000000143 5 7 0.000000311 -0.000000204 0.000000763 6 7 0.000000127 -0.000000570 -0.000000436 7 7 0.000000424 0.000000552 0.000001367 8 7 0.000000723 0.000000565 0.000001688 9 7 -0.000000144 -0.000000215 -0.000000990 10 6 -0.000000027 0.000000183 0.000000212 11 6 -0.000000009 -0.000000097 -0.000000280 12 6 0.000000184 -0.000000099 0.000000386 13 6 -0.000000026 0.000000336 0.000000329 14 6 -0.000000324 0.000000319 -0.000000459 15 6 -0.000000128 0.000000298 -0.000000349 16 6 0.000000020 0.000000155 0.000000365 17 6 -0.000000253 0.000000713 0.000000411 18 6 0.000000229 -0.000000685 -0.000000682 19 6 -0.000000073 0.000000339 0.000000492 20 6 -0.000000346 0.000000903 0.000000579 21 6 0.000000282 -0.000000235 0.000000922 22 6 0.000000147 -0.000000296 -0.000000698 23 6 -0.000000167 0.000000718 0.000000690 24 6 -0.000000056 -0.000000509 -0.000000785 25 6 -0.000000277 -0.000000178 0.000000980 26 6 0.000000129 -0.000000691 -0.000000919 27 6 -0.000000066 -0.000000102 -0.000000538 28 6 0.000000108 -0.000000703 -0.000000994 29 6 -0.000000257 -0.000000019 -0.000000585 30 6 -0.000000132 -0.000000349 -0.000000843 31 6 -0.000000091 -0.000000217 -0.000000884 32 1 0.000000017 -0.000000216 -0.000000311 33 1 0.000000208 -0.000000268 0.000000324 34 1 0.000000319 -0.000000393 0.000000370 35 1 -0.000000371 0.000000450 -0.000000551 36 1 -0.000000391 0.000000486 -0.000000427 37 1 -0.000000339 0.000000172 -0.000000869 38 1 -0.000000077 0.000000367 0.000000475 39 1 -0.000000335 0.000000862 0.000000404 40 1 0.000000072 0.000000190 0.000000566 41 1 -0.000000455 0.000001200 0.000000687 42 1 0.000000453 -0.000000349 0.000001117 43 1 0.000000390 -0.000001041 -0.000000732 44 1 0.000000173 0.000000516 0.000001606 45 1 0.000000271 -0.000001019 -0.000000968 46 1 -0.000000155 0.000000137 -0.000000420 47 1 0.000000177 -0.000000898 -0.000001103 48 1 -0.000000282 0.000000239 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001688 RMS 0.000000559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000073 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 1.59D-11 DEPred=-1.85D-11 R=-8.60D-01 Trust test=-8.60D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.48349049D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 -0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94198 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00002 0.00002 0.00528 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00002 -0.00002 -0.00481 D4 3.12487 -0.00000 0.00000 -0.00001 -0.00001 3.12486 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00001 -0.00001 3.00361 D9 0.01504 -0.00000 0.00000 -0.00001 -0.00001 0.01504 D10 -1.01686 -0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00411 -0.00000 0.00000 -0.00001 -0.00001 -0.00413 D21 3.12128 -0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 0.00000 0.00000 0.00001 0.00001 -3.12614 D24 -0.00322 0.00000 0.00000 0.00001 0.00001 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00001 0.00001 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00001 -0.00001 -0.00969 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83689 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00001 0.00001 1.88658 D64 -1.23761 0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00001 0.00001 -2.23445 D66 0.92455 -0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 0.00000 0.00000 0.00001 0.00001 -0.14731 D68 3.01169 -0.00000 0.00000 -0.00001 -0.00001 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00001 0.00001 0.00369 D86 -3.12476 0.00000 0.00000 0.00001 0.00001 -3.12476 D87 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D88 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95825 0.00000 0.00000 0.00005 0.00005 -2.95820 D90 0.18620 0.00000 0.00000 0.00005 0.00005 0.18625 D91 0.20050 0.00000 0.00000 0.00005 0.00005 0.20056 D92 -2.93823 0.00000 0.00000 0.00006 0.00006 -2.93818 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.235770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748111 -1.666350 2.622485 2 9 0 -3.555399 -0.966405 1.769298 3 9 0 -6.962337 -0.892116 -1.447331 4 8 0 -0.771060 0.250104 -1.225936 5 7 0 -2.107289 1.983599 0.748220 6 7 0 1.548477 -1.080830 0.259657 7 7 0 -1.831399 2.689223 -0.369672 8 7 0 -3.692636 3.487781 0.625267 9 7 0 8.589018 0.983231 -1.724632 10 6 0 -1.492580 -0.226753 -0.115881 11 6 0 -0.878226 -1.597555 0.293015 12 6 0 -1.353534 0.788756 1.046293 13 6 0 -2.971504 -0.419544 -0.464815 14 6 0 -0.803506 -2.546901 -0.904043 15 6 0 0.481441 -1.427267 0.908642 16 6 0 -3.932299 -0.775421 0.481628 17 6 0 -3.422678 -0.232984 -1.772409 18 6 0 2.645161 -0.978012 1.082927 19 6 0 -5.275447 -0.939933 0.183829 20 6 0 -4.760321 -0.388437 -2.123520 21 6 0 -3.225109 2.461886 1.316270 22 6 0 2.398286 -1.257581 2.404489 23 6 0 -5.667545 -0.739286 -1.133403 24 6 0 3.930256 -0.573916 0.500099 25 6 0 -2.810316 3.580030 -0.396375 26 6 0 5.129170 -0.655881 1.223942 27 6 0 3.962947 -0.088716 -0.816008 28 6 0 6.328594 -0.255244 0.657048 29 6 0 5.157633 0.313146 -1.393415 30 6 0 6.348406 0.233660 -0.657670 31 6 0 7.583535 0.646736 -1.246546 32 1 0 -1.543336 -2.020635 1.053525 33 1 0 -0.298606 1.051326 1.156143 34 1 0 -1.723741 0.385137 1.987497 35 1 0 -0.125569 -2.143520 -1.657492 36 1 0 -1.792201 -2.676840 -1.352155 37 1 0 -0.433341 -3.525587 -0.587622 38 1 0 -0.968635 1.203503 -1.299703 39 1 0 -2.689896 0.035164 -2.525501 40 1 0 -5.988764 -1.212167 0.953031 41 1 0 -5.102124 -0.241734 -3.142309 42 1 0 -3.647410 2.040630 2.217575 43 1 0 3.080206 -1.234537 3.243037 44 1 0 -2.879192 4.322341 -1.179267 45 1 0 5.130938 -1.048442 2.236095 46 1 0 3.033758 -0.031004 -1.373112 47 1 0 7.253820 -0.322673 1.220351 48 1 0 5.177840 0.690839 -2.410770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442752 0.000000 3 F 8.752934 4.686091 0.000000 4 O 4.559717 4.266599 6.299651 0.000000 5 N 4.998830 3.441242 6.054889 2.947508 0.000000 6 N 2.562494 5.323689 8.682361 3.059187 4.795211 7 N 5.880297 4.572853 6.349320 2.794067 1.350446 8 N 7.090429 4.600806 5.845520 4.737627 2.188837 9 N 9.348664 12.786535 15.666476 9.401980 11.023916 10 C 3.819919 2.890711 5.668661 1.407197 2.451569 11 C 2.841854 3.121701 6.367328 2.394272 3.813459 12 C 3.595670 2.907153 6.364131 2.406750 1.443829 13 C 4.992142 2.373026 4.137077 2.422744 2.827263 14 C 3.952124 4.149414 6.400365 2.815654 4.995524 15 C 1.750866 4.153216 7.826036 2.989775 4.285005 16 C 5.223338 1.355221 3.593833 3.736430 3.318723 17 C 6.226163 3.619283 3.615152 2.750106 3.605143 18 C 2.538276 6.238444 9.935472 4.302288 5.609719 19 C 6.538959 2.339440 2.347033 4.867559 4.347736 20 C 7.382441 4.115813 2.357923 4.138550 4.572966 21 C 5.876649 3.473831 5.731814 4.168590 1.341998 22 C 1.713969 5.994549 10.128739 5.049540 5.792122 23 C 7.491781 3.597001 1.341043 4.996300 4.861072 24 C 3.977936 7.602627 11.069883 5.075487 6.561585 25 C 7.021425 5.090713 6.192244 3.991885 2.086369 26 C 4.708571 8.707214 12.385316 6.452552 7.717481 27 C 4.964608 7.998730 10.972961 4.763787 6.602202 28 C 6.082429 9.971768 13.471557 7.362478 8.728393 29 C 6.284086 9.357186 12.179870 5.931393 7.756037 30 C 6.762600 10.267214 13.381586 7.142128 8.748577 31 C 8.187966 11.652184 14.628424 8.364030 9.983905 32 H 2.799622 2.381623 6.073994 3.308868 4.055262 33 H 3.260604 3.879935 7.413525 2.557239 2.075299 34 H 3.274425 2.286754 6.393145 3.354398 2.058640 35 H 4.394225 4.989211 6.953530 2.516413 5.171825 36 H 4.824110 3.972144 5.470338 3.102525 5.121577 37 H 3.893248 4.674584 7.092394 3.844131 5.910813 38 H 5.154302 4.562742 6.351211 0.976446 2.469630 39 H 6.420031 4.494167 4.502894 2.327445 3.853969 40 H 6.955490 2.578363 2.609984 5.840425 5.031969 41 H 8.335924 5.200134 2.599296 4.761565 5.390488 42 H 5.764222 3.041657 5.746415 4.830853 2.129372 43 H 2.451574 6.802577 11.089161 6.083431 6.594742 44 H 7.967124 6.092793 6.628310 4.585794 3.127420 45 H 4.443003 8.699257 12.642760 6.964586 7.987426 46 H 4.885011 7.359804 10.033392 3.818026 5.915154 47 H 6.789381 10.842275 14.475493 8.408988 9.652572 48 H 7.107214 9.822875 12.280792 6.081734 8.045095 6 7 8 9 10 6 N 0.000000 7 N 5.102247 0.000000 8 N 6.962410 2.256502 0.000000 9 N 7.600458 10.645723 12.752796 0.000000 10 C 3.180960 2.946544 4.380332 10.280600 0.000000 11 C 2.481331 4.441189 5.821678 10.017986 1.556832 12 C 3.540596 2.417661 3.596303 10.323283 1.549594 13 C 4.625191 3.312601 4.120133 11.713265 1.531712 14 C 3.005892 5.362752 6.863181 10.067507 2.545410 15 C 1.296058 4.891708 6.454527 8.858748 2.527378 16 C 5.493765 4.140320 4.272348 12.835256 2.571047 17 C 5.436959 3.610973 4.434616 12.073205 2.543502 18 C 1.375158 5.966427 7.766623 6.859904 4.372920 19 C 6.825800 5.033747 4.722797 14.126718 3.861158 20 C 6.779371 4.596363 4.870405 13.425551 3.838605 21 C 6.037747 2.199206 1.322319 12.288494 3.504496 22 C 2.313810 6.415876 7.923599 7.771488 4.749074 23 C 7.357190 5.201343 4.986108 14.372410 4.327629 24 C 2.446966 6.678416 8.638375 5.392420 5.468738 25 C 6.415066 1.323830 1.353053 11.766581 4.038155 26 C 3.732531 7.885357 9.764866 4.832320 6.769553 27 C 2.823298 6.441321 8.571847 4.834790 5.502000 28 C 4.867137 8.735532 10.697490 3.509378 7.859324 29 C 4.207353 7.452541 9.616686 3.511854 6.793299 30 C 5.060503 8.545289 10.632863 2.592412 7.873156 31 C 6.455622 9.673761 11.778254 1.163095 9.187886 32 H 3.327577 4.928614 5.928368 10.927303 2.141986 33 H 2.959982 2.712982 4.211601 9.343091 2.162661 34 H 3.980189 3.297977 3.919007 10.976821 2.202735 35 H 2.758116 5.284292 7.046028 9.258785 2.814122 36 H 4.037985 5.455405 6.747177 11.013835 2.760629 37 H 3.259191 6.373848 7.828246 10.150133 3.496690 38 H 3.739738 1.953633 4.042724 9.569630 1.929140 39 H 5.192914 3.525428 4.780522 11.346987 2.703412 40 H 7.570206 5.852698 5.241101 14.983369 4.725388 41 H 7.517177 5.193810 5.485487 13.818744 4.710446 42 H 6.369788 3.226828 2.152147 12.899195 3.902478 43 H 3.357138 7.250616 8.661663 7.742301 5.762667 44 H 7.132252 2.102471 2.148144 11.956877 4.873164 45 H 4.091623 8.320715 10.051246 5.636787 7.076578 46 H 2.444203 5.663593 7.849825 5.658016 4.701774 47 H 5.835123 9.702623 11.605972 3.487271 8.848402 48 H 4.841721 7.568953 9.783954 3.491764 7.113577 11 12 13 14 15 11 C 0.000000 12 C 2.547121 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902942 3.069004 0.000000 15 C 1.502228 2.880424 3.850289 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853255 4.482003 17 C 3.549967 3.642854 1.395767 3.601157 4.884311 18 C 3.663611 4.371770 5.852719 4.278173 2.216729 19 C 4.447465 4.371912 2.449428 4.874840 5.822767 20 C 4.729933 4.799968 2.439699 4.669312 6.144041 21 C 4.799372 2.524885 3.396942 5.990150 5.387967 22 C 3.912727 4.484233 6.145719 4.781234 2.437344 23 C 5.070391 5.069188 2.796047 5.194127 6.515619 24 C 4.920590 5.483944 6.970594 5.317216 3.576232 25 C 5.569166 3.463338 4.003406 6.467171 6.132842 26 C 6.151600 6.644095 8.278205 6.580344 4.721846 27 C 5.190711 5.701149 6.951216 5.363721 4.109382 28 C 7.339793 7.762508 9.368959 7.652159 5.968763 29 C 6.551825 6.969482 8.214743 6.629821 5.495022 30 C 7.515408 7.907687 9.344764 7.677374 6.295498 31 C 8.888672 9.227594 10.637524 8.981040 7.706235 32 H 1.095328 2.815805 2.628405 2.157864 2.114900 33 H 2.845614 1.092650 3.454758 4.176905 2.610202 34 H 2.741756 1.088957 2.866750 4.219559 3.051485 35 H 2.160799 4.173320 3.534674 1.090872 2.732494 36 H 2.169515 4.237374 2.696945 1.093255 3.441233 37 H 2.165815 4.704253 4.013086 1.093147 2.734700 38 H 3.223484 2.413267 2.709761 3.774831 3.728332 39 H 3.727191 3.887348 2.128965 3.585339 4.897900 40 H 5.167373 5.049529 3.426718 5.667198 6.473932 41 H 5.610795 5.714737 3.426387 5.366726 6.999421 42 H 4.960715 2.863731 3.701962 6.235201 5.548606 43 H 4.950111 5.345789 7.143919 5.831277 3.498589 44 H 6.420019 4.446005 4.796294 7.181275 6.979341 45 H 6.339332 6.843925 8.563878 6.879206 4.850099 46 H 4.531410 5.076796 6.085979 4.612414 3.697333 47 H 8.283443 8.680559 10.363707 8.624427 6.868944 48 H 7.015919 7.390515 8.451716 6.966325 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607994 6.747346 0.000000 19 C 1.385567 2.785570 7.971566 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417148 4.103814 6.807894 4.130216 4.723703 22 C 6.633715 7.237395 1.373183 7.994899 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387978 24 C 7.865158 7.703645 1.467805 9.218403 9.079862 25 C 4.582542 4.099699 7.261288 5.181079 4.747029 26 C 9.092609 9.071442 2.508776 10.460334 10.444092 27 C 8.030587 7.448689 2.476562 9.331247 8.825805 28 C 10.275567 10.049380 3.777756 11.633851 11.432992 29 C 9.344925 8.606022 3.756577 10.625774 9.969507 30 C 10.392745 9.845531 4.267535 11.713215 11.222279 31 C 11.731306 11.053830 5.696823 13.035218 12.418190 32 H 2.754046 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576219 5.447886 5.721539 34 H 2.914149 4.171972 4.665161 4.198052 5.169109 35 H 4.575885 3.812385 4.067585 5.600030 4.977793 36 H 3.399731 2.967743 5.339085 4.184387 3.826424 37 H 4.577053 4.602292 4.331057 5.543170 5.560885 38 H 3.984041 2.882580 4.847211 5.034264 4.194023 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638076 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320364 4.597803 7.070790 3.958584 5.097455 43 H 7.550589 8.273168 2.218366 8.902949 9.538851 44 H 5.463952 4.625816 7.983091 5.940673 5.159621 45 H 9.235527 9.481425 2.741139 10.607376 10.829536 46 H 7.247080 6.471924 2.660819 8.502536 7.838274 47 H 11.219623 11.088383 4.657047 12.587212 12.470981 48 H 9.670083 8.673514 4.626602 10.893235 10.000719 21 22 23 24 25 21 C 0.000000 22 C 6.829438 0.000000 23 C 4.713161 8.822864 0.000000 24 C 7.815463 2.537918 9.737219 0.000000 25 C 2.086972 7.640474 5.231009 7.968327 0.000000 26 C 8.917566 3.035368 11.051384 1.402877 9.143512 27 C 7.919617 3.766432 9.657658 1.403077 7.714459 28 C 9.954426 4.416509 12.138671 2.424502 9.966879 29 C 9.068067 4.950278 10.879324 2.424609 8.669188 30 C 10.025649 5.215752 12.064660 2.800011 9.754417 31 C 11.255646 6.621426 13.323850 4.229327 10.833242 32 H 4.794830 4.236005 4.840827 5.688540 5.922407 33 H 3.252651 3.763329 6.105228 4.577672 3.887588 34 H 2.649064 4.456850 5.153438 5.924510 4.131686 35 H 6.297632 4.863581 5.741083 4.854747 6.446495 36 H 5.964916 5.804038 4.338232 6.371785 6.410811 37 H 6.875217 4.702626 5.954682 5.379264 7.495091 38 H 3.676753 5.578004 5.087419 5.513405 3.139374 39 H 4.575438 7.201776 3.376996 7.304221 4.136877 40 H 4.611767 8.511838 2.163332 9.949847 5.906656 41 H 5.541811 9.383765 2.145451 9.744812 5.234350 42 H 1.080808 6.889381 4.799784 8.197962 3.146937 43 H 7.558636 1.081069 9.793960 2.946645 8.433482 44 H 3.131877 8.475294 5.779020 8.553489 1.081059 45 H 9.109995 2.745812 11.316197 2.163445 9.561180 46 H 7.254012 4.022261 8.733372 2.146481 6.938788 47 H 10.843012 5.084530 13.140600 3.409980 10.914747 48 H 9.361462 5.891432 11.013595 3.410165 8.730168 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127530 8.077195 7.505800 8.383891 33 H 5.690335 4.832175 6.773182 6.067595 6.938391 34 H 6.973459 6.357877 8.186591 7.667402 8.495847 35 H 6.174789 4.652556 7.111884 5.832423 6.968714 36 H 7.656757 6.333054 8.709095 7.565838 8.673109 37 H 6.516020 5.584944 7.613679 6.829653 7.754286 38 H 6.856335 5.120967 7.694567 6.191339 7.408907 39 H 8.699061 6.870083 9.567973 7.933637 9.231419 40 H 11.135138 10.169965 12.358018 11.492369 12.525596 41 H 11.131713 9.360054 12.045605 10.422530 11.726639 42 H 9.235087 8.464885 10.355043 9.672240 10.556918 43 H 2.934253 4.309059 4.265956 5.311094 5.296438 44 H 9.730980 8.148881 10.445556 8.983878 10.106332 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250137 3.316147 0.000000 34 H 9.856615 2.587004 1.779317 0.000000 35 H 8.208818 3.061826 4.260696 4.715316 0.000000 36 H 9.947952 2.505960 4.735146 4.531408 1.776324 37 H 9.061610 2.488038 4.899695 4.856968 1.774671 38 H 8.570439 4.032745 2.550152 3.470676 3.470063 39 H 10.370782 4.283729 4.506146 4.628508 3.475036 40 H 13.874471 4.519463 6.127198 4.670323 6.485315 41 H 12.857264 5.782256 6.574380 6.174248 5.530603 42 H 11.835421 4.719747 3.649636 2.548351 6.702732 43 H 6.631404 5.175815 4.582213 5.222800 5.926081 44 H 11.089782 6.855889 4.776306 5.183149 7.044039 45 H 4.584501 6.847596 5.920749 7.007394 6.632502 46 H 4.601719 5.549504 4.321253 5.839578 3.811160 47 H 2.670963 8.961074 7.676662 9.038037 8.127289 48 H 2.672963 8.032909 6.545554 8.189629 6.060293 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967124 4.812265 0.000000 39 H 3.088294 4.639651 2.414609 0.000000 40 H 5.007024 6.211944 6.009323 4.953640 0.000000 41 H 4.482184 6.253611 4.750751 2.505188 4.301126 42 H 6.199943 7.012998 4.499762 5.237890 4.202583 43 H 6.851014 5.680483 6.555429 8.257255 9.353654 44 H 7.085193 8.241493 3.659492 4.497561 6.696783 45 H 7.965995 6.713481 7.401211 9.220219 11.194678 46 H 5.503705 4.984966 4.189099 5.838886 9.392124 47 H 9.694864 8.521729 8.734337 10.631883 13.275115 48 H 7.813027 7.251722 6.267093 7.895843 11.816498 41 42 43 44 45 41 H 0.000000 42 H 6.004476 0.000000 43 H 10.426353 7.552424 0.000000 44 H 5.442953 4.163520 9.270927 0.000000 45 H 11.588510 9.306025 2.292175 10.230943 0.000000 46 H 8.328688 7.862742 4.770690 7.345214 4.296478 47 H 13.103766 11.198949 4.726712 11.402291 2.462743 48 H 10.348067 10.056269 6.330298 8.923014 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864513 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4988211995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4444728297 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000001 -0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2602. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3034 1920. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3353 2944. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000068 0.000000274 -0.000000427 2 9 0.000000213 -0.000000196 0.000000183 3 9 -0.000000272 0.000000901 0.000000789 4 8 0.000000013 0.000000316 0.000000254 5 7 0.000000183 0.000000064 0.000001121 6 7 -0.000000303 0.000000371 -0.000000524 7 7 -0.000000146 -0.000000276 0.000000266 8 7 -0.000000062 -0.000000713 0.000001067 9 7 -0.000000271 -0.000000229 -0.000000889 10 6 -0.000000019 0.000000043 0.000000109 11 6 -0.000000129 0.000000070 -0.000000239 12 6 0.000000306 -0.000000378 0.000000436 13 6 -0.000000189 0.000000344 0.000000369 14 6 -0.000000310 0.000000243 -0.000000637 15 6 0.000000296 -0.000001215 -0.000000585 16 6 0.000000044 0.000000163 0.000000430 17 6 -0.000000264 0.000000713 0.000000499 18 6 -0.000000103 -0.000000212 -0.000000556 19 6 0.000000032 0.000000336 0.000000590 20 6 -0.000000297 0.000000917 0.000000598 21 6 0.000000466 0.000000224 0.000001376 22 6 0.000000441 -0.000001647 -0.000000635 23 6 -0.000000266 0.000000705 0.000000577 24 6 0.000000155 -0.000000345 -0.000000546 25 6 0.000000805 0.000001161 0.000002069 26 6 0.000000172 -0.000000769 -0.000000869 27 6 -0.000000221 -0.000000087 -0.000000634 28 6 0.000000018 -0.000000678 -0.000000773 29 6 -0.000000183 -0.000000054 -0.000000812 30 6 -0.000000106 -0.000000344 -0.000000724 31 6 0.000000239 -0.000000172 -0.000001127 32 1 0.000000006 -0.000000102 -0.000000281 33 1 0.000000341 -0.000000315 0.000000349 34 1 0.000000331 -0.000000418 0.000000357 35 1 -0.000000407 0.000000410 -0.000000517 36 1 -0.000000379 0.000000464 -0.000000445 37 1 -0.000000341 0.000000176 -0.000000831 38 1 -0.000000099 0.000000481 0.000000469 39 1 -0.000000365 0.000000853 0.000000408 40 1 0.000000034 0.000000187 0.000000545 41 1 -0.000000469 0.000001203 0.000000677 42 1 0.000000556 -0.000000285 0.000001000 43 1 0.000000394 -0.000001188 -0.000000772 44 1 0.000000185 0.000000484 0.000001518 45 1 0.000000227 -0.000000945 -0.000001036 46 1 -0.000000238 0.000000085 -0.000000457 47 1 0.000000179 -0.000000844 -0.000001126 48 1 -0.000000265 0.000000225 -0.000000615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000575 RMS 0.000000121 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 3.37D-11 DEPred=-3.24D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-3.84189853D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37664 0.62336 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 -0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 -0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65922 0.00000 -0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 -0.00000 0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 -0.00000 0.00000 0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 0.00000 2.59867 R12 2.50168 0.00000 -0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 -0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 -0.00000 0.00000 -0.00000 2.94199 R17 2.92831 -0.00000 -0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 -0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 0.00000 2.83880 R21 2.06987 -0.00000 -0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 -0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 -0.00000 0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 -0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 -0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 -0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 -0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 -0.00000 0.00000 2.04807 R36 2.62290 0.00000 -0.00000 0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 -0.00000 0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 -0.00000 0.00000 2.04291 R43 2.61882 0.00000 -0.00000 0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 -0.00000 0.00000 -0.00000 2.05094 R49 2.64938 0.00000 -0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 -0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 0.00000 -0.00000 0.00000 1.56037 A2 1.86160 -0.00000 -0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 -0.00000 0.00000 1.91170 A5 2.26842 -0.00000 -0.00000 0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 -0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 -0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 -0.00000 0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 -0.00000 0.00000 1.93929 A16 1.94442 -0.00000 -0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.91059 -0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 0.00000 -0.00000 0.00000 -0.00000 1.88478 A21 1.91841 0.00000 -0.00000 0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 0.00000 -0.00000 1.95500 A26 1.90753 0.00000 -0.00000 0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 -0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 -0.00000 0.00000 2.10447 A29 2.03434 0.00000 -0.00000 0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 -0.00000 -0.00000 0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 -0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 -0.00000 0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 -0.00000 0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 -0.00000 0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 -0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 -0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 -0.00000 0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 -0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 0.00000 2.06749 A52 2.12328 0.00000 -0.00000 0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 -0.00000 0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 -0.00000 0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 -0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 0.00000 -0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 -0.00000 0.00000 2.25076 A60 2.06930 0.00000 -0.00000 0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 0.00000 2.08622 A62 2.12766 -0.00000 -0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 -0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 -0.00000 0.00000 2.08067 A65 2.07634 0.00000 -0.00000 0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 -0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 0.00000 2.09853 A71 2.07661 0.00000 -0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 -0.00000 0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 -0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 0.00000 2.09019 A76 2.10314 0.00000 -0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 0.00000 2.09081 A79 2.10281 0.00000 -0.00000 0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 -0.00000 0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 D1 0.00528 -0.00000 -0.00001 0.00000 -0.00001 0.00526 D2 -3.12071 -0.00000 -0.00000 0.00000 -0.00000 -3.12072 D3 -0.00481 0.00000 0.00001 -0.00000 0.00001 -0.00480 D4 3.12486 0.00000 0.00001 -0.00000 0.00001 3.12487 D5 -2.84284 0.00000 -0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 -0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 -0.00000 0.00000 0.01504 D10 -1.01687 0.00000 0.00000 -0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 -0.00000 0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 0.00000 3.12965 D13 1.93617 -0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 -0.00000 0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 -0.00000 0.00000 -2.99060 D19 0.15702 -0.00000 -0.00000 -0.00000 -0.00000 0.15702 D20 -0.00413 0.00000 0.00001 -0.00000 0.00001 -0.00412 D21 3.12128 0.00000 -0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D23 -3.12614 -0.00000 -0.00000 0.00000 -0.00000 -3.12615 D24 -0.00321 -0.00000 -0.00001 0.00000 -0.00001 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 0.00000 3.13082 D26 0.01894 -0.00000 -0.00000 0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 -0.00000 0.00000 -0.00000 -3.12899 D28 -0.00969 0.00000 0.00001 -0.00000 0.00001 -0.00968 D29 3.13964 -0.00000 -0.00000 0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 -0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 -0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 -0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83183 0.00000 0.00000 -0.00000 0.00000 -0.83182 D35 1.21861 -0.00000 -0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 0.00000 -2.94015 D38 -0.88971 -0.00000 -0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83689 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 0.00000 0.00000 -0.00000 0.00000 -3.04497 D49 0.08918 0.00000 -0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 -0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 -0.00000 0.00000 -1.04855 D58 3.13723 0.00000 0.00000 -0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 -0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 -0.00001 -0.00000 -0.00001 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 0.00000 -1.23761 D65 -2.23445 -0.00000 -0.00001 -0.00000 -0.00001 -2.23446 D66 0.92454 0.00000 0.00000 -0.00000 0.00000 0.92454 D67 -0.14731 -0.00000 -0.00001 -0.00000 -0.00001 -0.14732 D68 3.01168 0.00000 0.00000 -0.00000 0.00000 3.01168 D69 -0.00364 -0.00000 -0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 -0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 -0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 -0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 -0.00000 0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 -0.00000 0.00000 0.00000 -0.00693 D85 0.00369 -0.00000 -0.00001 0.00000 -0.00001 0.00368 D86 -3.12476 -0.00000 -0.00000 0.00000 -0.00000 -3.12476 D87 3.12872 -0.00000 -0.00000 0.00000 -0.00000 3.12872 D88 0.00028 0.00000 -0.00000 -0.00000 -0.00000 0.00028 D89 -2.95820 -0.00000 -0.00003 -0.00000 -0.00003 -2.95823 D90 0.18625 -0.00000 -0.00003 -0.00000 -0.00003 0.18622 D91 0.20056 -0.00000 -0.00003 -0.00000 -0.00003 0.20052 D92 -2.93818 -0.00000 -0.00003 0.00000 -0.00003 -2.93821 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 -0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00000 0.00000 -0.00000 0.02616 D103 0.00902 0.00000 -0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 -0.00000 -0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 -0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 -0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 -0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 -0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 -0.00000 0.00000 -0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 -0.00000 0.00000 0.00000 0.00000 3.12314 D112 -0.01171 0.00000 0.00000 -0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D116 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 -0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.232793D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666344 2.622482 2 9 0 -3.555398 -0.966411 1.769294 3 9 0 -6.962338 -0.892107 -1.447333 4 8 0 -0.771059 0.250107 -1.225935 5 7 0 -2.107289 1.983595 0.748228 6 7 0 1.548477 -1.080829 0.259655 7 7 0 -1.831402 2.689222 -0.369663 8 7 0 -3.692637 3.487776 0.625283 9 7 0 8.589019 0.983223 -1.724635 10 6 0 -1.492579 -0.226753 -0.115883 11 6 0 -0.878226 -1.597556 0.293010 12 6 0 -1.353533 0.788751 1.046295 13 6 0 -2.971504 -0.419543 -0.464817 14 6 0 -0.803506 -2.546900 -0.904050 15 6 0 0.481441 -1.427269 0.908638 16 6 0 -3.932299 -0.775422 0.481625 17 6 0 -3.422678 -0.232977 -1.772410 18 6 0 2.645160 -0.978010 1.082926 19 6 0 -5.275447 -0.939932 0.183825 20 6 0 -4.760321 -0.388428 -2.123521 21 6 0 -3.225107 2.461879 1.316281 22 6 0 2.398284 -1.257583 2.404486 23 6 0 -5.667545 -0.739279 -1.133405 24 6 0 3.930255 -0.573914 0.500098 25 6 0 -2.810316 3.580032 -0.396358 26 6 0 5.129164 -0.655846 1.223954 27 6 0 3.962952 -0.088749 -0.816021 28 6 0 6.328588 -0.255210 0.657059 29 6 0 5.157639 0.313110 -1.393430 30 6 0 6.348407 0.233656 -0.657672 31 6 0 7.583536 0.646730 -1.246549 32 1 0 -1.543337 -2.020638 1.053519 33 1 0 -0.298605 1.051321 1.156146 34 1 0 -1.723739 0.385127 1.987498 35 1 0 -0.125568 -2.143518 -1.657498 36 1 0 -1.792201 -2.676838 -1.352164 37 1 0 -0.433342 -3.525587 -0.587631 38 1 0 -0.968634 1.203506 -1.299699 39 1 0 -2.689896 0.035174 -2.525501 40 1 0 -5.988764 -1.212168 0.953027 41 1 0 -5.102124 -0.241720 -3.142310 42 1 0 -3.647406 2.040619 2.217586 43 1 0 3.080203 -1.234544 3.243036 44 1 0 -2.879194 4.322345 -1.179247 45 1 0 5.130928 -1.048377 2.236119 46 1 0 3.033767 -0.031062 -1.373135 47 1 0 7.253810 -0.322613 1.220372 48 1 0 5.177850 0.690775 -2.410795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559711 4.266599 6.299652 0.000000 5 N 4.998816 3.441240 6.054887 2.947509 0.000000 6 N 2.562493 5.323687 8.682361 3.059185 4.795207 7 N 5.880285 4.572850 6.349315 2.794067 1.350446 8 N 7.090413 4.600802 5.845516 4.737629 2.188837 9 N 9.348665 12.786536 15.666476 9.401980 11.023920 10 C 3.819913 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595657 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149413 6.400368 2.815655 4.995524 15 C 1.750866 4.153214 7.826036 2.989774 4.285002 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238441 9.935472 4.302285 5.609714 19 C 6.538955 2.339440 2.347033 4.867559 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876633 3.473829 5.731813 4.168592 1.341998 22 C 1.713969 5.994546 10.128738 5.049537 5.792116 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602625 11.069883 5.075485 6.561581 25 C 7.021412 5.090711 6.192242 3.991888 2.086369 26 C 4.708572 8.707208 12.385314 6.452545 7.717462 27 C 4.964609 7.998734 10.972963 4.763792 6.602220 28 C 6.082430 9.971763 13.471556 7.362472 8.728378 29 C 6.284087 9.357190 12.179872 5.931397 7.756055 30 C 6.762601 10.267214 13.381586 7.142127 8.748579 31 C 8.187967 11.652184 14.628424 8.364029 9.983909 32 H 2.799622 2.381622 6.073995 3.308868 4.055259 33 H 3.260591 3.879935 7.413525 2.557238 2.075300 34 H 3.274410 2.286754 6.393146 3.354398 2.058640 35 H 4.394228 4.989211 6.953533 2.516415 5.171827 36 H 4.824113 3.972143 5.470342 3.102526 5.121577 37 H 3.893255 4.674582 7.092397 3.844132 5.910813 38 H 5.154294 4.562742 6.351210 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390487 42 H 5.764205 3.041655 5.746415 4.830854 2.129372 43 H 2.451573 6.802574 11.089160 6.083429 6.594737 44 H 7.967111 6.092790 6.628306 4.585797 3.127419 45 H 4.443003 8.699247 12.642757 6.964576 7.987393 46 H 4.885012 7.359812 10.033395 3.818039 5.915190 47 H 6.789381 10.842268 14.475490 8.408980 9.652548 48 H 7.107215 9.822883 12.280795 6.081742 8.045126 6 7 8 9 10 6 N 0.000000 7 N 5.102245 0.000000 8 N 6.962406 2.256502 0.000000 9 N 7.600458 10.645730 12.752803 0.000000 10 C 3.180958 2.946543 4.380332 10.280601 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540592 2.417661 3.596303 10.323285 1.549594 13 C 4.625190 3.312598 4.120132 11.713266 1.531712 14 C 3.005894 5.362753 6.863181 10.067505 2.545410 15 C 1.296058 4.891707 6.454524 8.858749 2.527377 16 C 5.493764 4.140316 4.272345 12.835257 2.571047 17 C 5.436958 3.610970 4.434614 12.073205 2.543502 18 C 1.375158 5.966423 7.766617 6.859905 4.372918 19 C 6.825799 5.033742 4.722792 14.126719 3.861158 20 C 6.779371 4.596359 4.870403 13.425551 3.838605 21 C 6.037743 2.199207 1.322319 12.288498 3.504496 22 C 2.313810 6.415873 7.923592 7.771490 4.749072 23 C 7.357190 5.201338 4.986104 14.372411 4.327629 24 C 2.446966 6.678415 8.638372 5.392421 5.468737 25 C 6.415064 1.323831 1.353053 11.766587 4.038157 26 C 3.732533 7.885339 9.764844 4.832320 6.769547 27 C 2.823295 6.441343 8.571869 4.834790 5.502005 28 C 4.867139 8.735518 10.697472 3.509378 7.859319 29 C 4.207351 7.452563 9.616709 3.511855 6.793304 30 C 5.060503 8.545292 10.632866 2.592412 7.873155 31 C 6.455622 9.673767 11.778259 1.163095 9.187886 32 H 3.327577 4.928612 5.928364 10.927303 2.141985 33 H 2.959977 2.712984 4.211601 9.343094 2.162661 34 H 3.980184 3.297977 3.919007 10.976823 2.202735 35 H 2.758117 5.284294 7.046030 9.258782 2.814123 36 H 4.037986 5.455405 6.747178 11.013832 2.760630 37 H 3.259194 6.373848 7.828246 10.150130 3.496690 38 H 3.739735 1.953634 4.042726 9.569631 1.929140 39 H 5.192914 3.525425 4.780522 11.346987 2.703412 40 H 7.570205 5.852693 5.241096 14.983370 4.725388 41 H 7.517177 5.193805 5.485485 13.818744 4.710446 42 H 6.369783 3.226828 2.152147 12.899198 3.902478 43 H 3.357138 7.250614 8.661657 7.742305 5.762666 44 H 7.132250 2.102471 2.148144 11.956885 4.873165 45 H 4.091628 8.320684 10.051207 5.636786 7.076568 46 H 2.444197 5.663636 7.849867 5.658017 4.701786 47 H 5.835126 9.702599 11.605942 3.487271 8.848394 48 H 4.841717 7.568991 9.783993 3.491764 7.113586 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371765 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822767 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396942 5.990151 5.387963 22 C 3.912727 4.484228 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483940 6.970593 5.317217 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132841 26 C 6.151602 6.644079 8.278201 6.580354 4.721848 27 C 5.190709 5.701162 6.951220 5.363709 4.109380 28 C 7.339795 7.762496 9.368955 7.652167 5.968764 29 C 6.551823 6.969494 8.214747 6.629811 5.495021 30 C 7.515408 7.907687 9.344763 7.677373 6.295498 31 C 8.888671 9.227595 10.637524 8.981038 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051481 35 H 2.160799 4.173320 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701962 6.235200 5.548601 43 H 4.950110 5.345784 7.143918 5.831278 3.498589 44 H 6.420019 4.446006 4.796293 7.181278 6.979341 45 H 6.339337 6.843899 8.563871 6.879225 4.850103 46 H 4.531405 5.076823 6.085987 4.612390 3.697330 47 H 8.283446 8.680540 10.363701 8.624439 6.868946 48 H 7.015915 7.390536 8.451722 6.966307 6.128703 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417147 4.103815 6.807887 4.130214 4.723703 22 C 6.633713 7.237394 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218402 9.079862 25 C 4.582540 4.099700 7.261284 5.181077 4.747029 26 C 9.092605 9.071439 2.508776 10.460330 10.444090 27 C 8.030591 7.448692 2.476563 9.331250 8.825807 28 C 10.275563 10.049378 3.777757 11.633848 11.432990 29 C 9.344928 8.606025 3.756578 10.625776 9.969509 30 C 10.392745 9.845531 4.267536 11.713215 11.222279 31 C 11.731306 11.053830 5.696823 13.035218 12.418190 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576212 5.447885 5.721538 34 H 2.914149 4.171972 4.665155 4.198053 5.169110 35 H 4.575886 3.812388 4.067587 5.600031 4.977796 36 H 3.399732 2.967747 5.339086 4.184389 3.826428 37 H 4.577053 4.602295 4.331060 5.543171 5.560888 38 H 3.984040 2.882580 4.847208 5.034264 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320364 4.597805 7.070782 3.958584 5.097456 43 H 7.550587 8.273167 2.218366 8.902947 9.538851 44 H 5.463950 4.625816 7.983087 5.940670 5.159619 45 H 9.235520 9.481421 2.741140 10.607371 10.829533 46 H 7.247087 6.471929 2.660819 8.502542 7.838278 47 H 11.219617 11.088379 4.657048 12.587207 12.470978 48 H 9.670089 8.673519 4.626602 10.893240 10.000722 21 22 23 24 25 21 C 0.000000 22 C 6.829430 0.000000 23 C 4.713160 8.822863 0.000000 24 C 7.815459 2.537919 9.737219 0.000000 25 C 2.086972 7.640469 5.231008 7.968324 0.000000 26 C 8.917544 3.035367 11.051381 1.402877 9.143490 27 C 7.919635 3.766435 9.657660 1.403077 7.714482 28 C 9.954408 4.416508 12.138669 2.424502 9.966862 29 C 9.068086 4.950281 10.879326 2.424609 8.669212 30 C 10.025650 5.215754 12.064660 2.800011 9.754420 31 C 11.255649 6.621428 13.323850 4.229328 10.833247 32 H 4.794827 4.236005 4.840827 5.688540 5.922405 33 H 3.252651 3.763323 6.105228 4.577667 3.887588 34 H 2.649063 4.456843 5.153439 5.924505 4.131686 35 H 6.297634 4.863582 5.741086 4.854747 6.446500 36 H 5.964917 5.804038 4.338235 6.371786 6.410814 37 H 6.875216 4.702628 5.954684 5.379266 7.495093 38 H 3.676755 5.578001 5.087419 5.513403 3.139377 39 H 4.575440 7.201776 3.376996 7.304220 4.136880 40 H 4.611765 8.511837 2.163332 9.949846 5.906653 41 H 5.541812 9.383765 2.145451 9.744812 5.234351 42 H 1.080808 6.889372 4.799785 8.197957 3.146937 43 H 7.558629 1.081069 9.793959 2.946646 8.433478 44 H 3.131877 8.475289 5.779017 8.553487 1.081059 45 H 9.109957 2.745808 11.316194 2.163446 9.561143 46 H 7.254049 4.022265 8.733377 2.146481 6.938833 47 H 10.842984 5.084528 13.140597 3.409980 10.914718 48 H 9.361496 5.891436 11.013599 3.410166 8.730209 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812780 6.127528 8.077197 7.505798 8.383891 33 H 5.690316 4.832191 6.773167 6.067609 6.938392 34 H 6.973443 6.357888 8.186579 7.667413 8.495847 35 H 6.174799 4.652543 7.111892 5.832411 6.968713 36 H 7.656767 6.333043 8.709102 7.565828 8.673107 37 H 6.516036 5.584928 7.613692 6.829639 7.754285 38 H 6.856323 5.120978 7.694557 6.191350 7.408907 39 H 8.699059 6.870085 9.567971 7.933639 9.231419 40 H 11.135134 10.169969 12.358014 11.492372 12.525596 41 H 11.131712 9.360055 12.045603 10.422531 11.726639 42 H 9.235065 8.464901 10.355025 9.672256 10.556918 43 H 2.934250 4.309064 4.265955 5.311100 5.296441 44 H 9.730959 8.148905 10.445539 8.983903 10.106336 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250138 3.316146 0.000000 34 H 9.856615 2.587001 1.779317 0.000000 35 H 8.208815 3.061827 4.260696 4.715315 0.000000 36 H 9.947949 2.505960 4.735146 4.531408 1.776323 37 H 9.061608 2.488038 4.899694 4.856965 1.774671 38 H 8.570440 4.032744 2.550152 3.470676 3.470065 39 H 10.370782 4.283730 4.506146 4.628508 3.475040 40 H 13.874472 4.519463 6.127198 4.670323 6.485316 41 H 12.857264 5.782257 6.574380 6.174249 5.530607 42 H 11.835423 4.719743 3.649635 2.548351 6.702733 43 H 6.631408 5.175814 4.582208 5.222794 5.926081 44 H 11.089788 6.855888 4.776306 5.183149 7.044045 45 H 4.584501 6.847601 5.920718 7.007368 6.632521 46 H 4.601720 5.549499 4.321286 5.839600 3.811132 47 H 2.670963 8.961078 7.676639 9.038017 8.127302 48 H 2.672964 8.032906 6.545580 8.189648 6.060273 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088298 4.639655 2.414608 0.000000 40 H 5.007026 6.211945 6.009323 4.953640 0.000000 41 H 4.482188 6.253615 4.750750 2.505188 4.301126 42 H 6.199944 7.012996 4.499764 5.237892 4.202581 43 H 6.851014 5.680483 6.555427 8.257255 9.353652 44 H 7.085197 8.241496 3.659495 4.497563 6.696779 45 H 7.966013 6.713511 7.401192 9.220216 11.194673 46 H 5.503684 4.984934 4.189125 5.838892 9.392130 47 H 9.694875 8.521749 8.734322 10.631879 13.275110 48 H 7.813009 7.251697 6.267112 7.895847 11.816503 41 42 43 44 45 41 H 0.000000 42 H 6.004478 0.000000 43 H 10.426352 7.552415 0.000000 44 H 5.442952 4.163520 9.270923 0.000000 45 H 11.588509 9.305987 2.292163 10.230906 0.000000 46 H 8.328690 7.862774 4.770697 7.345261 4.296478 47 H 13.103764 11.198920 4.726709 11.402262 2.462743 48 H 10.348069 10.056298 6.330306 8.923058 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992213794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448729912 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2258 83. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000237 -0.000000749 -0.000000499 2 9 0.000000202 -0.000000214 0.000000307 3 9 -0.000000250 0.000000895 0.000000786 4 8 -0.000000150 0.000000388 0.000000183 5 7 0.000000329 -0.000000006 0.000000723 6 7 0.000000048 -0.000000182 -0.000000460 7 7 0.000000088 0.000000188 0.000001062 8 7 0.000000277 0.000000175 0.000001416 9 7 -0.000000127 -0.000000196 -0.000000984 10 6 -0.000000017 0.000000153 0.000000182 11 6 -0.000000059 -0.000000040 -0.000000299 12 6 0.000000201 -0.000000132 0.000000424 13 6 -0.000000069 0.000000328 0.000000323 14 6 -0.000000311 0.000000287 -0.000000546 15 6 0.000000017 -0.000000301 -0.000000429 16 6 -0.000000006 0.000000156 0.000000360 17 6 -0.000000278 0.000000715 0.000000423 18 6 0.000000112 -0.000000480 -0.000000645 19 6 -0.000000057 0.000000340 0.000000500 20 6 -0.000000337 0.000000900 0.000000617 21 6 0.000000453 -0.000000192 0.000001169 22 6 0.000000292 -0.000000824 -0.000000724 23 6 -0.000000186 0.000000718 0.000000638 24 6 0.000000001 -0.000000430 -0.000000741 25 6 0.000000337 0.000000259 0.000001360 26 6 0.000000047 -0.000000739 -0.000000913 27 6 -0.000000087 -0.000000114 -0.000000509 28 6 0.000000114 -0.000000672 -0.000000941 29 6 -0.000000225 -0.000000042 -0.000000639 30 6 -0.000000082 -0.000000306 -0.000000879 31 6 -0.000000150 -0.000000271 -0.000000881 32 1 0.000000001 -0.000000180 -0.000000283 33 1 0.000000243 -0.000000305 0.000000334 34 1 0.000000327 -0.000000416 0.000000375 35 1 -0.000000391 0.000000434 -0.000000529 36 1 -0.000000388 0.000000480 -0.000000431 37 1 -0.000000340 0.000000176 -0.000000850 38 1 -0.000000075 0.000000388 0.000000473 39 1 -0.000000352 0.000000851 0.000000418 40 1 0.000000062 0.000000190 0.000000561 41 1 -0.000000453 0.000001198 0.000000693 42 1 0.000000456 -0.000000330 0.000001119 43 1 0.000000376 -0.000001103 -0.000000758 44 1 0.000000154 0.000000527 0.000001563 45 1 0.000000269 -0.000001003 -0.000001002 46 1 -0.000000159 0.000000134 -0.000000419 47 1 0.000000184 -0.000000896 -0.000001111 48 1 -0.000000275 0.000000242 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001563 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000023 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -2.41D-11 DEPred=-5.23D-11 R= 4.61D-01 Trust test= 4.61D-01 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-8.54828713D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 -0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 -0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 -0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01168 -0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95823 0.00000 0.00000 0.00003 0.00003 -2.95820 D90 0.18622 0.00000 0.00000 0.00003 0.00003 0.18625 D91 0.20052 0.00000 0.00000 0.00003 0.00003 0.20056 D92 -2.93821 0.00000 0.00000 0.00003 0.00003 -2.93818 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02616 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12314 -0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.625855D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666341 2.622486 2 9 0 -3.555398 -0.966405 1.769298 3 9 0 -6.962338 -0.892112 -1.447329 4 8 0 -0.771059 0.250101 -1.225938 5 7 0 -2.107287 1.983597 0.748219 6 7 0 1.548476 -1.080828 0.259657 7 7 0 -1.831398 2.689220 -0.369674 8 7 0 -3.692635 3.487778 0.625266 9 7 0 8.589017 0.983233 -1.724630 10 6 0 -1.492579 -0.226755 -0.115883 11 6 0 -0.878226 -1.597557 0.293015 12 6 0 -1.353532 0.788754 1.046291 13 6 0 -2.971504 -0.419545 -0.464815 14 6 0 -0.803507 -2.546905 -0.904043 15 6 0 0.481441 -1.427268 0.908641 16 6 0 -3.932298 -0.775420 0.481628 17 6 0 -3.422678 -0.232983 -1.772409 18 6 0 2.645159 -0.978010 1.082927 19 6 0 -5.275447 -0.939931 0.183830 20 6 0 -4.760322 -0.388436 -2.123519 21 6 0 -3.225106 2.461884 1.316269 22 6 0 2.398285 -1.257582 2.404488 23 6 0 -5.667545 -0.739283 -1.133401 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810311 3.580030 -0.396373 26 6 0 5.129169 -0.655880 1.223942 27 6 0 3.962946 -0.088714 -0.816007 28 6 0 6.328592 -0.255242 0.657048 29 6 0 5.157632 0.313148 -1.393415 30 6 0 6.348405 0.233661 -0.657669 31 6 0 7.583534 0.646738 -1.246545 32 1 0 -1.543337 -2.020636 1.053525 33 1 0 -0.298604 1.051323 1.156141 34 1 0 -1.723739 0.385134 1.987496 35 1 0 -0.125569 -2.143524 -1.657492 36 1 0 -1.792202 -2.676843 -1.352155 37 1 0 -0.433343 -3.525591 -0.587621 38 1 0 -0.968633 1.203501 -1.299704 39 1 0 -2.689897 0.035164 -2.525502 40 1 0 -5.988763 -1.212164 0.953033 41 1 0 -5.102125 -0.241732 -3.142308 42 1 0 -3.647407 2.040627 2.217574 43 1 0 3.080206 -1.234540 3.243037 44 1 0 -2.879188 4.322341 -1.179266 45 1 0 5.130936 -1.048442 2.236095 46 1 0 3.033757 -0.031001 -1.373112 47 1 0 7.253818 -0.322672 1.220351 48 1 0 5.177839 0.690841 -2.410769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559713 4.266599 6.299652 0.000000 5 N 4.998820 3.441241 6.054887 2.947509 0.000000 6 N 2.562494 5.323686 8.682360 3.059184 4.795206 7 N 5.880288 4.572852 6.349318 2.794067 1.350446 8 N 7.090418 4.600803 5.845515 4.737627 2.188837 9 N 9.348663 12.786533 15.666476 9.401978 11.023911 10 C 3.819915 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595660 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952127 4.149414 6.400367 2.815655 4.995524 15 C 1.750866 4.153214 7.826036 2.989774 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318722 17 C 6.226161 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238441 9.935471 4.302286 5.609714 19 C 6.538955 2.339440 2.347033 4.867560 4.347734 20 C 7.382439 4.115813 2.357923 4.138551 4.572966 21 C 5.876638 3.473829 5.731812 4.168590 1.341998 22 C 1.713969 5.994547 10.128738 5.049539 5.792119 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602624 11.069882 5.075485 6.561579 25 C 7.021415 5.090713 6.192245 3.991886 2.086369 26 C 4.708572 8.707211 12.385315 6.452550 7.717476 27 C 4.964607 7.998727 10.972960 4.763784 6.602197 28 C 6.082429 9.971765 13.471557 7.362476 8.728388 29 C 6.284086 9.357184 12.179870 5.931390 7.756032 30 C 6.762600 10.267212 13.381585 7.142126 8.748573 31 C 8.187966 11.652182 14.628424 8.364028 9.983901 32 H 2.799622 2.381622 6.073995 3.308868 4.055260 33 H 3.260594 3.879935 7.413525 2.557238 2.075300 34 H 3.274414 2.286754 6.393145 3.354398 2.058640 35 H 4.394227 4.989211 6.953532 2.516414 5.171826 36 H 4.824113 3.972144 5.470341 3.102526 5.121577 37 H 3.893253 4.674583 7.092397 3.844132 5.910813 38 H 5.154296 4.562742 6.351212 0.976446 2.469630 39 H 6.420029 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031968 41 H 8.335922 5.200134 2.599296 4.761566 5.390487 42 H 5.764210 3.041654 5.746411 4.830853 2.129372 43 H 2.451574 6.802576 11.089160 6.083431 6.594740 44 H 7.967114 6.092792 6.628310 4.585796 3.127419 45 H 4.443003 8.699254 12.642758 6.964584 7.987422 46 H 4.885010 7.359801 10.033391 3.818023 5.915148 47 H 6.789381 10.842273 14.475492 8.408986 9.652568 48 H 7.107213 9.822873 12.280792 6.081732 8.045090 6 7 8 9 10 6 N 0.000000 7 N 5.102242 0.000000 8 N 6.962404 2.256502 0.000000 9 N 7.600458 10.645719 12.752793 0.000000 10 C 3.180957 2.946543 4.380330 10.280599 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540591 2.417661 3.596303 10.323280 1.549594 13 C 4.625190 3.312599 4.120130 11.713264 1.531712 14 C 3.005894 5.362752 6.863180 10.067509 2.545410 15 C 1.296058 4.891706 6.454524 8.858748 2.527377 16 C 5.493763 4.140318 4.272344 12.835255 2.571047 17 C 5.436958 3.610971 4.434612 12.073205 2.543502 18 C 1.375158 5.966422 7.766618 6.859905 4.372918 19 C 6.825799 5.033745 4.722792 14.126717 3.861158 20 C 6.779371 4.596361 4.870401 13.425551 3.838605 21 C 6.037742 2.199207 1.322319 12.288490 3.504495 22 C 2.313810 6.415874 7.923596 7.771488 4.749073 23 C 7.357189 5.201341 4.986103 14.372410 4.327629 24 C 2.446966 6.678412 8.638370 5.392420 5.468736 25 C 6.415061 1.323830 1.353053 11.766576 4.038156 26 C 3.732531 7.885353 9.764862 4.832321 6.769551 27 C 2.823298 6.441316 8.571842 4.834790 5.501998 28 C 4.867137 8.735528 10.697485 3.509378 7.859323 29 C 4.207353 7.452536 9.616681 3.511854 6.793297 30 C 5.060503 8.545284 10.632858 2.592412 7.873154 31 C 6.455622 9.673757 11.778250 1.163095 9.187884 32 H 3.327578 4.928612 5.928365 10.927304 2.141985 33 H 2.959976 2.712983 4.211601 9.343087 2.162661 34 H 3.980183 3.297977 3.919007 10.976817 2.202735 35 H 2.758118 5.284292 7.046027 9.258786 2.814122 36 H 4.037986 5.455405 6.747176 11.013837 2.760630 37 H 3.259194 6.373848 7.828245 10.150135 3.496690 38 H 3.739733 1.953633 4.042724 9.569626 1.929141 39 H 5.192914 3.525426 4.780519 11.346987 2.703412 40 H 7.570205 5.852696 5.241097 14.983368 4.725388 41 H 7.517177 5.193808 5.485482 13.818745 4.710446 42 H 6.369782 3.226828 2.152147 12.899191 3.902477 43 H 3.357138 7.250615 8.661661 7.742301 5.762667 44 H 7.132247 2.102471 2.148144 11.956872 4.873165 45 H 4.091623 8.320712 10.051242 5.636787 7.076576 46 H 2.444203 5.663587 7.849819 5.658016 4.701772 47 H 5.835123 9.702619 11.605968 3.487271 8.848400 48 H 4.841721 7.568948 9.783949 3.491764 7.113576 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371765 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396941 5.990149 5.387964 22 C 3.912727 4.484230 6.145718 4.781234 2.437343 23 C 5.070392 5.069188 2.796047 5.194128 6.515619 24 C 4.920590 5.483939 6.970592 5.317217 3.576232 25 C 5.569166 3.463338 4.003407 6.467173 6.132840 26 C 6.151599 6.644090 8.278204 6.580344 4.721846 27 C 5.190711 5.701144 6.951215 5.363723 4.109382 28 C 7.339793 7.762504 9.368958 7.652160 5.968762 29 C 6.551825 6.969477 8.214742 6.629823 5.495022 30 C 7.515408 7.907683 9.344762 7.677376 6.295498 31 C 8.888672 9.227590 10.637523 8.981042 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741755 1.088957 2.866750 4.219558 3.051482 35 H 2.160799 4.173319 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774832 3.728330 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473931 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960713 2.863731 3.701960 6.235199 5.548602 43 H 4.950111 5.345787 7.143919 5.831277 3.498589 44 H 6.420019 4.446005 4.796294 7.181277 6.979340 45 H 6.339331 6.843921 8.563876 6.879206 4.850098 46 H 4.531411 5.076791 6.085978 4.612417 3.697334 47 H 8.283443 8.680555 10.363705 8.624427 6.868944 48 H 7.015920 7.390511 8.451715 6.966327 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417146 4.103813 6.807888 4.130214 4.723701 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865156 7.703645 1.467805 9.218402 9.079861 25 C 4.582542 4.099700 7.261283 5.181079 4.747030 26 C 9.092607 9.071441 2.508775 10.460332 10.444091 27 C 8.030586 7.448689 2.476562 9.331246 8.825804 28 C 10.275565 10.049380 3.777756 11.633850 11.432992 29 C 9.344923 8.606022 3.756577 10.625772 9.969507 30 C 10.392743 9.845531 4.267535 11.713214 11.222279 31 C 11.731305 11.053830 5.696823 13.035217 12.418190 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576213 5.447885 5.721538 34 H 2.914148 4.171972 4.665156 4.198052 5.169109 35 H 4.575886 3.812388 4.067586 5.600031 4.977795 36 H 3.399732 2.967746 5.339086 4.184389 3.826427 37 H 4.577054 4.602294 4.331059 5.543171 5.560888 38 H 3.984041 2.882582 4.847207 5.034265 4.194024 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320361 4.597801 7.070784 3.958581 5.097452 43 H 7.550588 8.273168 2.218366 8.902948 9.538851 44 H 5.463952 4.625817 7.983086 5.940673 5.159621 45 H 9.235525 9.481424 2.741139 10.607374 10.829535 46 H 7.247078 6.471923 2.660819 8.502534 7.838274 47 H 11.219621 11.088383 4.657047 12.587211 12.470980 48 H 9.670082 8.673514 4.626602 10.893234 10.000719 21 22 23 24 25 21 C 0.000000 22 C 6.829435 0.000000 23 C 4.713159 8.822863 0.000000 24 C 7.815458 2.537918 9.737218 0.000000 25 C 2.086972 7.640471 5.231010 7.968321 0.000000 26 C 8.917560 3.035368 11.051382 1.402877 9.143506 27 C 7.919611 3.766432 9.657657 1.403077 7.714453 28 C 9.954421 4.416508 12.138670 2.424502 9.966873 29 C 9.068062 4.950278 10.879323 2.424609 8.669182 30 C 10.025643 5.215752 12.064659 2.800011 9.754412 31 C 11.255642 6.621426 13.323849 4.229328 10.833237 32 H 4.794827 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763326 6.105228 4.577666 3.887587 34 H 2.649064 4.456846 5.153438 5.924505 4.131686 35 H 6.297632 4.863581 5.741085 4.854748 6.446498 36 H 5.964915 5.804038 4.338234 6.371786 6.410814 37 H 6.875216 4.702626 5.954684 5.379266 7.495092 38 H 3.676754 5.578002 5.087420 5.513401 3.139376 39 H 4.575437 7.201777 3.376996 7.304220 4.136879 40 H 4.611765 8.511837 2.163332 9.949845 5.906656 41 H 5.541809 9.383766 2.145451 9.744812 5.234351 42 H 1.080808 6.889377 4.799781 8.197957 3.146937 43 H 7.558633 1.081069 9.793959 2.946645 8.433480 44 H 3.131877 8.475291 5.779020 8.553483 1.081059 45 H 9.109990 2.745811 11.316196 2.163445 9.561174 46 H 7.254006 4.022261 8.733372 2.146481 6.938782 47 H 10.843007 5.084529 13.140599 3.409980 10.914742 48 H 9.361457 5.891432 11.013595 3.410165 8.730163 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127530 8.077195 7.505800 8.383892 33 H 5.690330 4.832169 6.773177 6.067589 6.938386 34 H 6.973454 6.357872 8.186587 7.667398 8.495843 35 H 6.174789 4.652559 7.111885 5.832425 6.968716 36 H 7.656758 6.333056 8.709096 7.565840 8.673110 37 H 6.516021 5.584947 7.613681 6.829657 7.754288 38 H 6.856331 5.120962 7.694563 6.191335 7.408903 39 H 8.699061 6.870083 9.567973 7.933637 9.231419 40 H 11.135136 10.169964 12.358016 11.492368 12.525594 41 H 11.131713 9.360054 12.045605 10.422530 11.726640 42 H 9.235082 8.464879 10.355038 9.672235 10.556913 43 H 2.934252 4.309059 4.265955 5.311094 5.296437 44 H 9.730975 8.148875 10.445551 8.983872 10.106327 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250132 3.316146 0.000000 34 H 9.856611 2.587001 1.779317 0.000000 35 H 8.208819 3.061827 4.260695 4.715315 0.000000 36 H 9.947953 2.505960 4.735146 4.531408 1.776324 37 H 9.061612 2.488038 4.899694 4.856966 1.774671 38 H 8.570436 4.032745 2.550151 3.470676 3.470064 39 H 10.370783 4.283730 4.506146 4.628508 3.475039 40 H 13.874470 4.519463 6.127197 4.670323 6.485316 41 H 12.857265 5.782256 6.574380 6.174248 5.530606 42 H 11.835416 4.719744 3.649637 2.548351 6.702731 43 H 6.631404 5.175815 4.582211 5.222797 5.926081 44 H 11.089776 6.855888 4.776306 5.183149 7.044042 45 H 4.584501 6.847595 5.920745 7.007389 6.632502 46 H 4.601719 5.549504 4.321246 5.839573 3.811163 47 H 2.670963 8.961074 7.676657 9.038032 8.127290 48 H 2.672963 8.032910 6.545549 8.189625 6.060296 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088297 4.639654 2.414610 0.000000 40 H 5.007025 6.211945 6.009324 4.953640 0.000000 41 H 4.482188 6.253614 4.750752 2.505188 4.301126 42 H 6.199942 7.012996 4.499762 5.237889 4.202579 43 H 6.851013 5.680482 6.555427 8.257255 9.353653 44 H 7.085196 8.241495 3.659493 4.497563 6.696783 45 H 7.965995 6.713482 7.401207 9.220219 11.194676 46 H 5.503708 4.984970 4.189094 5.838886 9.392123 47 H 9.694864 8.521731 8.734333 10.631883 13.275113 48 H 7.813030 7.251726 6.267088 7.895843 11.816497 41 42 43 44 45 41 H 0.000000 42 H 6.004474 0.000000 43 H 10.426353 7.552421 0.000000 44 H 5.442954 4.163520 9.270925 0.000000 45 H 11.588509 9.306020 2.292173 10.230938 0.000000 46 H 8.328688 7.862736 4.770690 7.345208 4.296477 47 H 13.103766 11.198944 4.726711 11.402286 2.462743 48 H 10.348068 10.056264 6.330298 8.923008 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993517528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450033491 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2560 212. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000309 -0.000000776 -0.000000608 2 9 0.000000188 -0.000000204 0.000000227 3 9 -0.000000251 0.000000900 0.000000790 4 8 -0.000000126 0.000000330 0.000000217 5 7 0.000000227 -0.000000100 0.000000953 6 7 -0.000000124 -0.000000183 -0.000000565 7 7 0.000000249 0.000000269 0.000000892 8 7 0.000000506 0.000000022 0.000001499 9 7 -0.000000163 -0.000000198 -0.000000945 10 6 0.000000000 0.000000076 0.000000132 11 6 -0.000000106 0.000000045 -0.000000242 12 6 0.000000249 -0.000000239 0.000000433 13 6 -0.000000107 0.000000347 0.000000337 14 6 -0.000000292 0.000000268 -0.000000549 15 6 0.000000007 -0.000000314 -0.000000391 16 6 0.000000011 0.000000149 0.000000400 17 6 -0.000000251 0.000000709 0.000000479 18 6 0.000000075 -0.000000531 -0.000000586 19 6 0.000000036 0.000000339 0.000000579 20 6 -0.000000312 0.000000909 0.000000595 21 6 0.000000265 -0.000000012 0.000001092 22 6 0.000000236 -0.000000828 -0.000000565 23 6 -0.000000270 0.000000709 0.000000597 24 6 0.000000078 -0.000000451 -0.000000667 25 6 0.000000040 0.000000362 0.000001401 26 6 0.000000275 -0.000000698 -0.000000874 27 6 -0.000000104 -0.000000074 -0.000000686 28 6 0.000000090 -0.000000603 -0.000001079 29 6 0.000000011 -0.000000033 -0.000000611 30 6 0.000000006 -0.000000307 -0.000000817 31 6 -0.000000300 -0.000000340 -0.000000854 32 1 0.000000028 -0.000000157 -0.000000318 33 1 0.000000283 -0.000000295 0.000000340 34 1 0.000000326 -0.000000394 0.000000348 35 1 -0.000000392 0.000000430 -0.000000533 36 1 -0.000000386 0.000000480 -0.000000434 37 1 -0.000000343 0.000000173 -0.000000844 38 1 -0.000000114 0.000000427 0.000000468 39 1 -0.000000343 0.000000863 0.000000402 40 1 0.000000044 0.000000190 0.000000542 41 1 -0.000000465 0.000001203 0.000000680 42 1 0.000000526 -0.000000317 0.000001032 43 1 0.000000383 -0.000001102 -0.000000740 44 1 0.000000201 0.000000492 0.000001570 45 1 0.000000231 -0.000000958 -0.000000990 46 1 -0.000000237 0.000000090 -0.000000443 47 1 0.000000103 -0.000000859 -0.000001129 48 1 -0.000000298 0.000000194 -0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001570 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000043 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= 4.91D-11 DEPred=-4.63D-12 R=-1.06D+01 Trust test=-1.06D+01 RLast= 6.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-3.39489240D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17762 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07269 A47 2.20881 0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 0.00001 0.00001 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 -0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 -0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92455 0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01169 0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 -0.00001 -0.00001 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95820 -0.00000 0.00000 -0.00007 -0.00007 -2.95827 D90 0.18625 -0.00000 0.00000 -0.00007 -0.00007 0.18618 D91 0.20056 -0.00000 0.00000 -0.00007 -0.00007 0.20049 D92 -2.93818 -0.00000 0.00000 -0.00007 -0.00007 -2.93825 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13129 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00001 0.00001 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.076249D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748106 -1.666350 2.622478 2 9 0 -3.555399 -0.966418 1.769290 3 9 0 -6.962337 -0.892101 -1.447338 4 8 0 -0.771058 0.250113 -1.225933 5 7 0 -2.107290 1.983592 0.748237 6 7 0 1.548477 -1.080828 0.259653 7 7 0 -1.831405 2.689224 -0.369652 8 7 0 -3.692639 3.487774 0.625300 9 7 0 8.589021 0.983213 -1.724639 10 6 0 -1.492579 -0.226752 -0.115883 11 6 0 -0.878225 -1.597556 0.293005 12 6 0 -1.353533 0.788748 1.046299 13 6 0 -2.971504 -0.419540 -0.464818 14 6 0 -0.803505 -2.546896 -0.904059 15 6 0 0.481441 -1.427271 0.908634 16 6 0 -3.932299 -0.775424 0.481621 17 6 0 -3.422677 -0.232969 -1.772411 18 6 0 2.645159 -0.978010 1.082924 19 6 0 -5.275447 -0.939933 0.183821 20 6 0 -4.760320 -0.388419 -2.123523 21 6 0 -3.225108 2.461875 1.316294 22 6 0 2.398282 -1.257587 2.404484 23 6 0 -5.667544 -0.739274 -1.133409 24 6 0 3.930255 -0.573914 0.500097 25 6 0 -2.810319 3.580034 -0.396341 26 6 0 5.129159 -0.655807 1.223967 27 6 0 3.962959 -0.088789 -0.816036 28 6 0 6.328583 -0.255174 0.657071 29 6 0 5.157646 0.313067 -1.393446 30 6 0 6.348408 0.233652 -0.657675 31 6 0 7.583537 0.646723 -1.246553 32 1 0 -1.543336 -2.020641 1.053512 33 1 0 -0.298606 1.051317 1.156151 34 1 0 -1.723739 0.385120 1.987500 35 1 0 -0.125566 -2.143511 -1.657505 36 1 0 -1.792199 -2.676832 -1.352173 37 1 0 -0.433341 -3.525584 -0.587643 38 1 0 -0.968636 1.203512 -1.299694 39 1 0 -2.689895 0.035184 -2.525501 40 1 0 -5.988764 -1.212172 0.953021 41 1 0 -5.102123 -0.241707 -3.142311 42 1 0 -3.647405 2.040612 2.217598 43 1 0 3.080201 -1.234552 3.243035 44 1 0 -2.879198 4.322350 -1.179228 45 1 0 5.130918 -1.048303 2.236145 46 1 0 3.033778 -0.031130 -1.373160 47 1 0 7.253800 -0.322546 1.220395 48 1 0 5.177862 0.690701 -2.410823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442745 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559710 4.266599 6.299652 0.000000 5 N 4.998814 3.441239 6.054886 2.947510 0.000000 6 N 2.562493 5.323687 8.682361 3.059185 4.795208 7 N 5.880284 4.572849 6.349312 2.794068 1.350446 8 N 7.090410 4.600801 5.845516 4.737631 2.188837 9 N 9.348666 12.786538 15.666475 9.401980 11.023926 10 C 3.819912 2.890711 5.668661 1.407197 2.451570 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595655 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149413 6.400369 2.815656 4.995524 15 C 1.750865 4.153214 7.826036 2.989774 4.285002 16 C 5.223333 1.355221 3.593832 3.736430 3.318721 17 C 6.226159 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935472 4.302285 5.609713 19 C 6.538954 2.339440 2.347033 4.867559 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876630 3.473829 5.731815 4.168593 1.341998 22 C 1.713969 5.994545 10.128737 5.049535 5.792114 23 C 7.491777 3.597001 1.341043 4.996301 4.861070 24 C 3.977937 7.602626 11.069883 5.075485 6.561582 25 C 7.021410 5.090710 6.192240 3.991889 2.086369 26 C 4.708572 8.707204 12.385313 6.452539 7.717444 27 C 4.964611 7.998741 10.972965 4.763800 6.602245 28 C 6.082430 9.971760 13.471554 7.362467 8.728364 29 C 6.284089 9.357197 12.179874 5.931404 7.756079 30 C 6.762602 10.267216 13.381585 7.142128 8.748584 31 C 8.187968 11.652186 14.628423 8.364030 9.983914 32 H 2.799622 2.381621 6.073996 3.308868 4.055258 33 H 3.260588 3.879935 7.413525 2.557238 2.075300 34 H 3.274408 2.286755 6.393146 3.354398 2.058640 35 H 4.394228 4.989211 6.953534 2.516416 5.171828 36 H 4.824114 3.972143 5.470342 3.102526 5.121577 37 H 3.893256 4.674581 7.092397 3.844133 5.910813 38 H 5.154294 4.562741 6.351209 0.976446 2.469632 39 H 6.420028 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578364 2.609983 5.840426 5.031966 41 H 8.335921 5.200134 2.599297 4.761566 5.390487 42 H 5.764201 3.041656 5.746419 4.830855 2.129372 43 H 2.451572 6.802573 11.089159 6.083428 6.594735 44 H 7.967109 6.092788 6.628303 4.585799 3.127419 45 H 4.443003 8.699239 12.642756 6.964567 7.987360 46 H 4.885014 7.359824 10.033399 3.818056 5.915236 47 H 6.789381 10.842261 14.475488 8.408972 9.652523 48 H 7.107217 9.822893 12.280798 6.081754 8.045164 6 7 8 9 10 6 N 0.000000 7 N 5.102247 0.000000 8 N 6.962407 2.256502 0.000000 9 N 7.600457 10.645738 12.752812 0.000000 10 C 3.180958 2.946543 4.380333 10.280602 0.000000 11 C 2.481331 4.441188 5.821677 10.017985 1.556831 12 C 3.540592 2.417662 3.596303 10.323290 1.549594 13 C 4.625191 3.312596 4.120133 11.713266 1.531712 14 C 3.005894 5.362753 6.863183 10.067501 2.545411 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493764 4.140314 4.272345 12.835258 2.571047 17 C 5.436959 3.610968 4.434617 12.073205 2.543502 18 C 1.375158 5.966424 7.766616 6.859906 4.372918 19 C 6.825800 5.033739 4.722793 14.126719 3.861158 20 C 6.779372 4.596356 4.870405 13.425550 3.838605 21 C 6.037744 2.199207 1.322319 12.288505 3.504497 22 C 2.313810 6.415871 7.923589 7.771492 4.749071 23 C 7.357190 5.201335 4.986105 14.372410 4.327629 24 C 2.446966 6.678417 8.638373 5.392421 5.468737 25 C 6.415066 1.323831 1.353053 11.766597 4.038157 26 C 3.732536 7.885322 9.764823 4.832320 6.769542 27 C 2.823291 6.441372 8.571898 4.834790 5.502013 28 C 4.867140 8.735504 10.697455 3.509377 7.859315 29 C 4.207348 7.452590 9.616737 3.511855 6.793310 30 C 5.060503 8.545299 10.632871 2.592412 7.873156 31 C 6.455621 9.673774 11.778266 1.163095 9.187887 32 H 3.327577 4.928611 5.928364 10.927302 2.141985 33 H 2.959978 2.712985 4.211601 9.343099 2.162661 34 H 3.980184 3.297977 3.919007 10.976827 2.202735 35 H 2.758117 5.284295 7.046033 9.258776 2.814123 36 H 4.037985 5.455404 6.747179 11.013828 2.760630 37 H 3.259194 6.373848 7.828246 10.150125 3.496690 38 H 3.739737 1.953635 4.042728 9.569635 1.929140 39 H 5.192915 3.525424 4.780525 11.346986 2.703412 40 H 7.570206 5.852691 5.241096 14.983371 4.725388 41 H 7.517178 5.193803 5.485487 13.818743 4.710446 42 H 6.369783 3.226828 2.152147 12.899204 3.902479 43 H 3.357138 7.250613 8.661654 7.742310 5.762665 44 H 7.132252 2.102471 2.148145 11.956896 4.873165 45 H 4.091634 8.320651 10.051168 5.636785 7.076560 46 H 2.444190 5.663688 7.849918 5.658017 4.701800 47 H 5.835128 9.702575 11.605912 3.487270 8.848387 48 H 4.841713 7.569035 9.784040 3.491765 7.113596 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529638 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601161 4.884311 18 C 3.663612 4.371764 5.852718 4.278176 2.216730 19 C 4.447465 4.371912 2.449428 4.874842 5.822767 20 C 4.729934 4.799968 2.439699 4.669316 6.144042 21 C 4.799371 2.524884 3.396944 5.990152 5.387963 22 C 3.912727 4.484225 6.145716 4.781236 2.437343 23 C 5.070392 5.069188 2.796047 5.194130 6.515620 24 C 4.920591 5.483941 6.970593 5.317216 3.576232 25 C 5.569167 3.463338 4.003406 6.467175 6.132842 26 C 6.151605 6.644065 8.278197 6.580365 4.721851 27 C 5.190705 5.701181 6.951225 5.363694 4.109379 28 C 7.339797 7.762485 9.368952 7.652175 5.968766 29 C 6.551820 6.969511 8.214751 6.629797 5.495020 30 C 7.515407 7.907690 9.344764 7.677370 6.295498 31 C 8.888670 9.227599 10.637524 8.981034 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219557 3.051481 35 H 2.160799 4.173321 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413268 2.709760 3.774832 3.728332 39 H 3.727192 3.887348 2.128965 3.585343 4.897901 40 H 5.167374 5.049529 3.426718 5.667200 6.473932 41 H 5.610796 5.714737 3.426387 5.366730 6.999422 42 H 4.960714 2.863730 3.701965 6.235202 5.548601 43 H 4.950110 5.345783 7.143917 5.831278 3.498589 44 H 6.420019 4.446006 4.796292 7.181279 6.979341 45 H 6.339344 6.843874 8.563866 6.879247 4.850108 46 H 4.531398 5.076858 6.085997 4.612361 3.697326 47 H 8.283449 8.680522 10.363696 8.624453 6.868949 48 H 7.015910 7.390563 8.451729 6.966284 6.128700 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785569 7.971565 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417148 4.103817 6.807886 4.130216 4.723706 22 C 6.633712 7.237393 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218403 9.079862 25 C 4.582539 4.099700 7.261284 5.181075 4.747028 26 C 9.092601 9.071437 2.508777 10.460328 10.444088 27 C 8.030597 7.448695 2.476563 9.331255 8.825809 28 C 10.275560 10.049375 3.777757 11.633846 11.432988 29 C 9.344933 8.606027 3.756578 10.625780 9.969511 30 C 10.392746 9.845531 4.267536 11.713216 11.222278 31 C 11.731307 11.053829 5.696824 13.035219 12.418189 32 H 2.754046 3.835822 4.316415 3.981576 4.806941 33 H 4.122584 4.470535 3.576211 5.447885 5.721538 34 H 2.914149 4.171972 4.665154 4.198053 5.169110 35 H 4.575887 3.812390 4.067587 5.600032 4.977798 36 H 3.399732 2.967747 5.339087 4.184389 3.826429 37 H 4.577053 4.602295 4.331061 5.543171 5.560889 38 H 3.984040 2.882578 4.847208 5.034262 4.194020 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320367 4.597808 7.070780 3.958587 5.097460 43 H 7.550587 8.273167 2.218367 8.902946 9.538850 44 H 5.463949 4.625815 7.983087 5.940667 5.159617 45 H 9.235514 9.481418 2.741142 10.607366 10.829532 46 H 7.247097 6.471936 2.660819 8.502549 7.838282 47 H 11.219611 11.088375 4.657048 12.587203 12.470974 48 H 9.670097 8.673523 4.626602 10.893246 10.000725 21 22 23 24 25 21 C 0.000000 22 C 6.829427 0.000000 23 C 4.713162 8.822862 0.000000 24 C 7.815459 2.537920 9.737219 0.000000 25 C 2.086972 7.640466 5.231006 7.968326 0.000000 26 C 8.917524 3.035366 11.051379 1.402877 9.143471 27 C 7.919661 3.766438 9.657663 1.403077 7.714512 28 C 9.954392 4.416508 12.138667 2.424502 9.966846 29 C 9.068110 4.950284 10.879328 2.424610 8.669242 30 C 10.025654 5.215756 12.064660 2.800012 9.754427 31 C 11.255655 6.621430 13.323849 4.229328 10.833256 32 H 4.794826 4.236005 4.840828 5.688540 5.922405 33 H 3.252650 3.763320 6.105228 4.577668 3.887588 34 H 2.649063 4.456840 5.153439 5.924506 4.131686 35 H 6.297636 4.863582 5.741087 4.854747 6.446503 36 H 5.964918 5.804039 4.338235 6.371785 6.410815 37 H 6.875217 4.702630 5.954685 5.379266 7.495094 38 H 3.676757 5.578000 5.087417 5.513404 3.139379 39 H 4.575442 7.201775 3.376996 7.304220 4.136880 40 H 4.611766 8.511837 2.163332 9.949847 5.906651 41 H 5.541814 9.383764 2.145451 9.744811 5.234350 42 H 1.080808 6.889367 4.799789 8.197956 3.146937 43 H 7.558625 1.081069 9.793958 2.946649 8.433476 44 H 3.131877 8.475287 5.779015 8.553490 1.081059 45 H 9.109920 2.745804 11.316192 2.163446 9.561106 46 H 7.254095 4.022269 8.733382 2.146480 6.938887 47 H 10.842956 5.084527 13.140593 3.409980 10.914690 48 H 9.361536 5.891440 11.013603 3.410166 8.730258 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812783 6.127524 8.077199 7.505795 8.383891 33 H 5.690299 4.832215 6.773155 6.067630 6.938396 34 H 6.973430 6.357905 8.186569 7.667428 8.495850 35 H 6.174810 4.652525 7.111899 5.832395 6.968709 36 H 7.656777 6.333029 8.709109 7.565814 8.673104 37 H 6.516054 5.584907 7.613705 6.829619 7.754282 38 H 6.856313 5.120996 7.694549 6.191365 7.408910 39 H 8.699056 6.870088 9.567968 7.933641 9.231418 40 H 11.135132 10.169973 12.358012 11.492377 12.525597 41 H 11.131711 9.360056 12.045601 10.422531 11.726638 42 H 9.235045 8.464923 10.355009 9.672278 10.556921 43 H 2.934247 4.309071 4.265955 5.311107 5.296446 44 H 9.730939 8.148937 10.445523 8.983936 10.106344 45 H 1.085615 3.405967 2.134696 3.876593 3.391148 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877025 1.085311 3.410283 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250143 3.316145 0.000000 34 H 9.856619 2.587000 1.779317 0.000000 35 H 8.208810 3.061827 4.260696 4.715315 0.000000 36 H 9.947945 2.505961 4.735146 4.531407 1.776323 37 H 9.061603 2.488038 4.899694 4.856964 1.774671 38 H 8.570444 4.032744 2.550153 3.470677 3.470066 39 H 10.370781 4.283731 4.506146 4.628509 3.475042 40 H 13.874473 4.519464 6.127198 4.670324 6.485317 41 H 12.857262 5.782257 6.574380 6.174249 5.530608 42 H 11.835427 4.719743 3.649634 2.548350 6.702735 43 H 6.631412 5.175814 4.582207 5.222791 5.926081 44 H 11.089798 6.855887 4.776307 5.183149 7.044047 45 H 4.584500 6.847608 5.920686 7.007343 6.632542 46 H 4.601719 5.549493 4.321329 5.839630 3.811097 47 H 2.670963 8.961081 7.676617 9.038000 8.127316 48 H 2.672963 8.032901 6.545612 8.189672 6.060247 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812267 0.000000 39 H 3.088298 4.639656 2.414607 0.000000 40 H 5.007026 6.211944 6.009322 4.953640 0.000000 41 H 4.482189 6.253615 4.750748 2.505188 4.301125 42 H 6.199946 7.012997 4.499765 5.237896 4.202585 43 H 6.851014 5.680484 6.555427 8.257254 9.353652 44 H 7.085197 8.241496 3.659496 4.497563 6.696776 45 H 7.966034 6.713545 7.401175 9.220214 11.194669 46 H 5.503657 4.984894 4.189159 5.838898 9.392138 47 H 9.694889 8.521771 8.734309 10.631875 13.275105 48 H 7.812987 7.251665 6.267137 7.895850 11.816510 41 42 43 44 45 41 H 0.000000 42 H 6.004482 0.000000 43 H 10.426352 7.552410 0.000000 44 H 5.442950 4.163520 9.270923 0.000000 45 H 11.588508 9.305950 2.292151 10.230868 0.000000 46 H 8.328693 7.862816 4.770706 7.345318 4.296478 47 H 13.103761 11.198892 4.726706 11.402232 2.462741 48 H 10.348070 10.056335 6.330314 8.923111 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631487 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991329535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4447845830 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2444 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3090 1657. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000215 -0.000000719 -0.000000437 2 9 0.000000190 -0.000000214 0.000000305 3 9 -0.000000310 0.000000885 0.000000762 4 8 -0.000000187 0.000000417 0.000000153 5 7 0.000000281 0.000000014 0.000000740 6 7 0.000000019 -0.000000245 -0.000000418 7 7 0.000000079 0.000000159 0.000001085 8 7 0.000000205 0.000000168 0.000001431 9 7 -0.000000171 -0.000000234 -0.000000989 10 6 -0.000000060 0.000000204 0.000000228 11 6 0.000000009 -0.000000140 -0.000000312 12 6 0.000000205 -0.000000141 0.000000395 13 6 -0.000000085 0.000000313 0.000000335 14 6 -0.000000358 0.000000316 -0.000000515 15 6 0.000000095 -0.000000234 -0.000000487 16 6 0.000000079 0.000000173 0.000000367 17 6 -0.000000261 0.000000717 0.000000411 18 6 0.000000093 -0.000000450 -0.000000637 19 6 -0.000000130 0.000000335 0.000000462 20 6 -0.000000336 0.000000908 0.000000583 21 6 0.000000542 -0.000000240 0.000001175 22 6 0.000000268 -0.000000850 -0.000000753 23 6 -0.000000110 0.000000723 0.000000707 24 6 0.000000021 -0.000000433 -0.000000732 25 6 0.000000444 0.000000258 0.000001308 26 6 0.000000069 -0.000000737 -0.000000918 27 6 -0.000000119 -0.000000094 -0.000000517 28 6 0.000000060 -0.000000709 -0.000000933 29 6 -0.000000271 -0.000000038 -0.000000642 30 6 -0.000000085 -0.000000335 -0.000000872 31 6 -0.000000045 -0.000000185 -0.000000886 32 1 -0.000000009 -0.000000196 -0.000000271 33 1 0.000000209 -0.000000280 0.000000324 34 1 0.000000326 -0.000000413 0.000000374 35 1 -0.000000380 0.000000440 -0.000000536 36 1 -0.000000381 0.000000475 -0.000000431 37 1 -0.000000334 0.000000175 -0.000000867 38 1 -0.000000037 0.000000375 0.000000477 39 1 -0.000000360 0.000000846 0.000000422 40 1 0.000000076 0.000000187 0.000000584 41 1 -0.000000454 0.000001199 0.000000690 42 1 0.000000443 -0.000000314 0.000001111 43 1 0.000000401 -0.000001096 -0.000000771 44 1 0.000000124 0.000000546 0.000001566 45 1 0.000000266 -0.000001030 -0.000001002 46 1 -0.000000147 0.000000146 -0.000000421 47 1 0.000000198 -0.000000909 -0.000001091 48 1 -0.000000288 0.000000256 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001566 RMS 0.000000543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000043 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -9.32D-11 DEPred=-2.08D-11 R= 4.49D+00 Trust test= 4.49D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-3.79671105D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86159 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17762 -0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07269 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00001 -0.00001 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75877 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 0.00000 0.00000 -0.00000 -0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99060 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92454 -0.00000 0.00000 0.00000 0.00000 0.92454 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01168 -0.00000 0.00000 0.00000 0.00000 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00001 0.00001 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95827 0.00000 0.00000 0.00007 0.00007 -2.95819 D90 0.18618 0.00000 0.00000 0.00007 0.00007 0.18625 D91 0.20049 0.00000 0.00000 0.00007 0.00007 0.20056 D92 -2.93825 0.00000 0.00000 0.00007 0.00007 -2.93817 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13129 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00001 -0.00001 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.387885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666337 2.622487 2 9 0 -3.555398 -0.966405 1.769298 3 9 0 -6.962338 -0.892114 -1.447329 4 8 0 -0.771059 0.250101 -1.225937 5 7 0 -2.107288 1.983597 0.748219 6 7 0 1.548476 -1.080828 0.259657 7 7 0 -1.831398 2.689221 -0.369675 8 7 0 -3.692636 3.487778 0.625264 9 7 0 8.589017 0.983231 -1.724631 10 6 0 -1.492579 -0.226754 -0.115882 11 6 0 -0.878226 -1.597556 0.293016 12 6 0 -1.353533 0.788755 1.046291 13 6 0 -2.971504 -0.419545 -0.464815 14 6 0 -0.803506 -2.546904 -0.904041 15 6 0 0.481441 -1.427267 0.908642 16 6 0 -3.932298 -0.775421 0.481628 17 6 0 -3.422678 -0.232984 -1.772409 18 6 0 2.645160 -0.978009 1.082927 19 6 0 -5.275447 -0.939933 0.183830 20 6 0 -4.760322 -0.388437 -2.123519 21 6 0 -3.225108 2.461884 1.316268 22 6 0 2.398285 -1.257580 2.404489 23 6 0 -5.667545 -0.739285 -1.133402 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810312 3.580030 -0.396375 26 6 0 5.129170 -0.655886 1.223940 27 6 0 3.962946 -0.088709 -0.816006 28 6 0 6.328593 -0.255248 0.657046 29 6 0 5.157632 0.313152 -1.393413 30 6 0 6.348406 0.233661 -0.657669 31 6 0 7.583535 0.646737 -1.246545 32 1 0 -1.543337 -2.020635 1.053526 33 1 0 -0.298605 1.051325 1.156141 34 1 0 -1.723740 0.385135 1.987496 35 1 0 -0.125569 -2.143524 -1.657492 36 1 0 -1.792202 -2.676844 -1.352153 37 1 0 -0.433342 -3.525590 -0.587620 38 1 0 -0.968633 1.203501 -1.299704 39 1 0 -2.689897 0.035163 -2.525502 40 1 0 -5.988763 -1.212166 0.953033 41 1 0 -5.102125 -0.241733 -3.142308 42 1 0 -3.647409 2.040628 2.217573 43 1 0 3.080206 -1.234536 3.243037 44 1 0 -2.879189 4.322341 -1.179267 45 1 0 5.130938 -1.048452 2.236091 46 1 0 3.033756 -0.030993 -1.373109 47 1 0 7.253820 -0.322682 1.220348 48 1 0 5.177838 0.690849 -2.410766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559712 4.266599 6.299652 0.000000 5 N 4.998819 3.441241 6.054887 2.947509 0.000000 6 N 2.562494 5.323686 8.682360 3.059184 4.795207 7 N 5.880286 4.572852 6.349318 2.794066 1.350446 8 N 7.090417 4.600803 5.845515 4.737627 2.188837 9 N 9.348663 12.786533 15.666476 9.401979 11.023913 10 C 3.819914 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595659 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952127 4.149413 6.400367 2.815655 4.995523 15 C 1.750866 4.153214 7.826036 2.989774 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318722 17 C 6.226160 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238441 9.935471 4.302286 5.609715 19 C 6.538955 2.339440 2.347033 4.867560 4.347735 20 C 7.382439 4.115813 2.357923 4.138551 4.572965 21 C 5.876637 3.473830 5.731812 4.168590 1.341998 22 C 1.713969 5.994547 10.128738 5.049538 5.792120 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602625 11.069883 5.075485 6.561581 25 C 7.021414 5.090714 6.192246 3.991886 2.086369 26 C 4.708571 8.707212 12.385316 6.452551 7.717480 27 C 4.964607 7.998727 10.972960 4.763784 6.602196 28 C 6.082429 9.971766 13.471557 7.362477 8.728392 29 C 6.284085 9.357184 12.179870 5.931391 7.756032 30 C 6.762600 10.267213 13.381586 7.142127 8.748574 31 C 8.187965 11.652182 14.628424 8.364029 9.983903 32 H 2.799622 2.381622 6.073995 3.308868 4.055260 33 H 3.260592 3.879935 7.413525 2.557239 2.075299 34 H 3.274414 2.286754 6.393145 3.354398 2.058640 35 H 4.394228 4.989210 6.953532 2.516414 5.171825 36 H 4.824113 3.972143 5.470341 3.102526 5.121577 37 H 3.893254 4.674583 7.092397 3.844132 5.910813 38 H 5.154295 4.562743 6.351213 0.976446 2.469630 39 H 6.420029 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031968 41 H 8.335922 5.200134 2.599296 4.761566 5.390487 42 H 5.764210 3.041654 5.746411 4.830852 2.129372 43 H 2.451574 6.802576 11.089161 6.083430 6.594740 44 H 7.967112 6.092793 6.628311 4.585796 3.127419 45 H 4.443003 8.699256 12.642759 6.964585 7.987427 46 H 4.885010 7.359801 10.033391 3.818022 5.915145 47 H 6.789381 10.842274 14.475493 8.408987 9.652573 48 H 7.107213 9.822873 12.280792 6.081731 8.045088 6 7 8 9 10 6 N 0.000000 7 N 5.102242 0.000000 8 N 6.962405 2.256502 0.000000 9 N 7.600458 10.645721 12.752795 0.000000 10 C 3.180958 2.946543 4.380330 10.280599 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540592 2.417661 3.596303 10.323281 1.549594 13 C 4.625190 3.312600 4.120130 11.713265 1.531712 14 C 3.005894 5.362752 6.863179 10.067508 2.545410 15 C 1.296058 4.891706 6.454524 8.858748 2.527377 16 C 5.493763 4.140319 4.272345 12.835255 2.571047 17 C 5.436958 3.610972 4.434612 12.073206 2.543502 18 C 1.375158 5.966423 7.766619 6.859904 4.372918 19 C 6.825799 5.033745 4.722793 14.126718 3.861158 20 C 6.779371 4.596361 4.870400 13.425551 3.838605 21 C 6.037743 2.199207 1.322319 12.288492 3.504495 22 C 2.313810 6.415874 7.923597 7.771488 4.749074 23 C 7.357189 5.201341 4.986103 14.372410 4.327629 24 C 2.446966 6.678413 8.638372 5.392420 5.468736 25 C 6.415062 1.323830 1.353053 11.766577 4.038156 26 C 3.732530 7.885357 9.764866 4.832320 6.769552 27 C 2.823299 6.441314 8.571840 4.834790 5.501998 28 C 4.867137 8.735532 10.697490 3.509378 7.859324 29 C 4.207354 7.452535 9.616680 3.511854 6.793297 30 C 5.060503 8.545286 10.632860 2.592412 7.873155 31 C 6.455622 9.673758 11.778251 1.163095 9.187885 32 H 3.327577 4.928613 5.928365 10.927303 2.141985 33 H 2.959977 2.712982 4.211601 9.343089 2.162661 34 H 3.980185 3.297977 3.919007 10.976819 2.202735 35 H 2.758117 5.284292 7.046027 9.258786 2.814122 36 H 4.037986 5.455405 6.747176 11.013836 2.760630 37 H 3.259193 6.373848 7.828245 10.150134 3.496690 38 H 3.739733 1.953633 4.042724 9.569627 1.929141 39 H 5.192914 3.525426 4.780518 11.346988 2.703412 40 H 7.570205 5.852696 5.241097 14.983369 4.725387 41 H 7.517177 5.193808 5.485482 13.818746 4.710446 42 H 6.369783 3.226828 2.152147 12.899193 3.902477 43 H 3.357138 7.250615 8.661661 7.742300 5.762667 44 H 7.132247 2.102471 2.148144 11.956874 4.873165 45 H 4.091622 8.320717 10.051248 5.636787 7.076577 46 H 2.444204 5.663583 7.849815 5.658016 4.701771 47 H 5.835123 9.702624 11.605974 3.487271 8.848402 48 H 4.841722 7.568946 9.783946 3.491764 7.113575 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371766 5.852718 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396941 5.990149 5.387964 22 C 3.912727 4.484231 6.145718 4.781234 2.437343 23 C 5.070392 5.069188 2.796047 5.194128 6.515619 24 C 4.920590 5.483940 6.970593 5.317217 3.576232 25 C 5.569167 3.463338 4.003407 6.467173 6.132840 26 C 6.151599 6.644093 8.278205 6.580342 4.721846 27 C 5.190712 5.701144 6.951215 5.363725 4.109382 28 C 7.339792 7.762507 9.368958 7.652159 5.968762 29 C 6.551826 6.969477 8.214742 6.629825 5.495023 30 C 7.515408 7.907684 9.344763 7.677375 6.295498 31 C 8.888672 9.227591 10.637523 8.981042 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741755 1.088957 2.866750 4.219558 3.051483 35 H 2.160799 4.173319 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774832 3.728330 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473931 41 H 5.610796 5.714737 3.426387 5.366728 6.999421 42 H 4.960713 2.863731 3.701959 6.235199 5.548603 43 H 4.950111 5.345787 7.143919 5.831277 3.498589 44 H 6.420019 4.446005 4.796295 7.181277 6.979340 45 H 6.339330 6.843925 8.563877 6.879202 4.850097 46 H 4.531412 5.076789 6.085977 4.612420 3.697334 47 H 8.283442 8.680559 10.363706 8.624425 6.868943 48 H 7.015921 7.390510 8.451715 6.966330 6.128706 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417146 4.103812 6.807889 4.130214 4.723700 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387978 24 C 7.865156 7.703645 1.467805 9.218402 9.079862 25 C 4.582543 4.099700 7.261283 5.181080 4.747030 26 C 9.092608 9.071442 2.508775 10.460333 10.444092 27 C 8.030586 7.448689 2.476563 9.331246 8.825804 28 C 10.275566 10.049380 3.777756 11.633851 11.432992 29 C 9.344924 8.606022 3.756577 10.625773 9.969507 30 C 10.392744 9.845531 4.267535 11.713215 11.222279 31 C 11.731305 11.053830 5.696823 13.035218 12.418190 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576214 5.447885 5.721538 34 H 2.914148 4.171972 4.665157 4.198052 5.169109 35 H 4.575885 3.812387 4.067586 5.600030 4.977795 36 H 3.399732 2.967746 5.339085 4.184388 3.826427 37 H 4.577053 4.602294 4.331058 5.543171 5.560888 38 H 3.984042 2.882582 4.847207 5.034266 4.194025 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320361 4.597800 7.070786 3.958580 5.097451 43 H 7.550589 8.273168 2.218366 8.902948 9.538851 44 H 5.463953 4.625817 7.983086 5.940674 5.159622 45 H 9.235526 9.481424 2.741139 10.607375 10.829535 46 H 7.247078 6.471923 2.660820 8.502534 7.838273 47 H 11.219622 11.088384 4.657047 12.587212 12.470981 48 H 9.670082 8.673514 4.626602 10.893234 10.000719 21 22 23 24 25 21 C 0.000000 22 C 6.829435 0.000000 23 C 4.713158 8.822863 0.000000 24 C 7.815460 2.537918 9.737219 0.000000 25 C 2.086972 7.640471 5.231011 7.968322 0.000000 26 C 8.917565 3.035368 11.051383 1.402877 9.143510 27 C 7.919610 3.766431 9.657657 1.403077 7.714451 28 C 9.954425 4.416508 12.138671 2.424502 9.966877 29 C 9.068061 4.950277 10.879323 2.424609 8.669181 30 C 10.025646 5.215751 12.064660 2.800011 9.754413 31 C 11.255644 6.621426 13.323850 4.229327 10.833238 32 H 4.794827 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763327 6.105228 4.577668 3.887587 34 H 2.649064 4.456847 5.153438 5.924506 4.131686 35 H 6.297632 4.863581 5.741085 4.854748 6.446498 36 H 5.964915 5.804038 4.338234 6.371786 6.410814 37 H 6.875216 4.702626 5.954684 5.379265 7.495092 38 H 3.676753 5.578001 5.087421 5.513401 3.139376 39 H 4.575436 7.201777 3.376996 7.304220 4.136879 40 H 4.611765 8.511837 2.163332 9.949846 5.906657 41 H 5.541808 9.383766 2.145451 9.744812 5.234352 42 H 1.080808 6.889378 4.799780 8.197959 3.146937 43 H 7.558634 1.081069 9.793960 2.946644 8.433479 44 H 3.131877 8.475291 5.779021 8.553484 1.081059 45 H 9.109996 2.745811 11.316196 2.163445 9.561180 46 H 7.254003 4.022261 8.733371 2.146481 6.938777 47 H 10.843013 5.084529 13.140600 3.409980 10.914747 48 H 9.361455 5.891432 11.013595 3.410165 8.730159 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812776 6.127531 8.077194 7.505801 8.383892 33 H 5.690334 4.832169 6.773181 6.067589 6.938388 34 H 6.973457 6.357872 8.186590 7.667398 8.495845 35 H 6.174787 4.652560 7.111883 5.832427 6.968716 36 H 7.656756 6.333057 8.709094 7.565842 8.673110 37 H 6.516018 5.584949 7.613678 6.829658 7.754287 38 H 6.856332 5.120961 7.694565 6.191334 7.408904 39 H 8.699061 6.870083 9.567973 7.933637 9.231420 40 H 11.135137 10.169964 12.358017 11.492368 12.525595 41 H 11.131713 9.360054 12.045605 10.422530 11.726640 42 H 9.235086 8.464879 10.355043 9.672235 10.556915 43 H 2.934253 4.309058 4.265955 5.311093 5.296437 44 H 9.730979 8.148873 10.445555 8.983871 10.106328 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250134 3.316146 0.000000 34 H 9.856612 2.587001 1.779317 0.000000 35 H 8.208819 3.061827 4.260695 4.715315 0.000000 36 H 9.947953 2.505960 4.735146 4.531408 1.776324 37 H 9.061611 2.488039 4.899694 4.856966 1.774671 38 H 8.570436 4.032745 2.550151 3.470676 3.470064 39 H 10.370783 4.283731 4.506146 4.628508 3.475039 40 H 13.874470 4.519462 6.127197 4.670322 6.485315 41 H 12.857265 5.782257 6.574380 6.174248 5.530605 42 H 11.835419 4.719744 3.649637 2.548351 6.702731 43 H 6.631402 5.175815 4.582211 5.222798 5.926081 44 H 11.089778 6.855889 4.776305 5.183149 7.044042 45 H 4.584501 6.847594 5.920750 7.007394 6.632498 46 H 4.601719 5.549505 4.321243 5.839571 3.811167 47 H 2.670963 8.961073 7.676662 9.038036 8.127288 48 H 2.672963 8.032911 6.545548 8.189624 6.060299 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088298 4.639654 2.414610 0.000000 40 H 5.007024 6.211944 6.009324 4.953640 0.000000 41 H 4.482188 6.253614 4.750753 2.505188 4.301126 42 H 6.199941 7.012996 4.499762 5.237888 4.202579 43 H 6.851014 5.680482 6.555427 8.257255 9.353653 44 H 7.085197 8.241495 3.659493 4.497563 6.696784 45 H 7.965991 6.713476 7.401209 9.220219 11.194677 46 H 5.503711 4.984974 4.189090 5.838886 9.392122 47 H 9.694862 8.521726 8.734336 10.631883 13.275114 48 H 7.813032 7.251728 6.267087 7.895843 11.816497 41 42 43 44 45 41 H 0.000000 42 H 6.004473 0.000000 43 H 10.426353 7.552422 0.000000 44 H 5.442954 4.163520 9.270925 0.000000 45 H 11.588509 9.306026 2.292175 10.230944 0.000000 46 H 8.328688 7.862733 4.770689 7.345203 4.296477 47 H 13.103766 11.198950 4.726711 11.402291 2.462743 48 H 10.348068 10.056262 6.330297 8.923004 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993325717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449841664 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 32. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1298 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 32. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 263 162. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000312 -0.000000837 -0.000000589 2 9 0.000000194 -0.000000204 0.000000256 3 9 -0.000000239 0.000000902 0.000000800 4 8 -0.000000128 0.000000334 0.000000245 5 7 0.000000179 -0.000000035 0.000000930 6 7 -0.000000120 -0.000000179 -0.000000549 7 7 0.000000238 0.000000285 0.000000931 8 7 0.000000449 0.000000043 0.000001606 9 7 -0.000000169 -0.000000190 -0.000000929 10 6 -0.000000016 0.000000064 0.000000109 11 6 -0.000000163 0.000000092 -0.000000265 12 6 0.000000223 -0.000000229 0.000000436 13 6 -0.000000100 0.000000358 0.000000289 14 6 -0.000000255 0.000000271 -0.000000580 15 6 0.000000061 -0.000000295 -0.000000429 16 6 0.000000006 0.000000156 0.000000353 17 6 -0.000000235 0.000000707 0.000000526 18 6 0.000000035 -0.000000567 -0.000000673 19 6 0.000000046 0.000000335 0.000000606 20 6 -0.000000288 0.000000909 0.000000608 21 6 0.000000296 -0.000000075 0.000001089 22 6 0.000000269 -0.000000781 -0.000000518 23 6 -0.000000298 0.000000705 0.000000560 24 6 0.000000115 -0.000000450 -0.000000636 25 6 0.000000122 0.000000300 0.000001306 26 6 0.000000183 -0.000000714 -0.000000855 27 6 -0.000000152 -0.000000118 -0.000000642 28 6 0.000000088 -0.000000629 -0.000000966 29 6 -0.000000051 -0.000000032 -0.000000664 30 6 -0.000000017 -0.000000289 -0.000000822 31 6 -0.000000164 -0.000000322 -0.000000945 32 1 0.000000029 -0.000000161 -0.000000309 33 1 0.000000307 -0.000000310 0.000000346 34 1 0.000000334 -0.000000397 0.000000354 35 1 -0.000000411 0.000000416 -0.000000509 36 1 -0.000000382 0.000000484 -0.000000423 37 1 -0.000000345 0.000000177 -0.000000834 38 1 -0.000000119 0.000000410 0.000000463 39 1 -0.000000353 0.000000859 0.000000411 40 1 0.000000033 0.000000189 0.000000539 41 1 -0.000000470 0.000001200 0.000000681 42 1 0.000000529 -0.000000303 0.000001019 43 1 0.000000363 -0.000001097 -0.000000742 44 1 0.000000195 0.000000513 0.000001554 45 1 0.000000244 -0.000000950 -0.000001021 46 1 -0.000000230 0.000000100 -0.000000432 47 1 0.000000143 -0.000000866 -0.000001132 48 1 -0.000000286 0.000000217 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001606 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000039 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 3.55D-11 DEPred=-2.39D-11 R=-1.49D+00 Trust test=-1.49D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.95259705D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D4 3.12487 -0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75877 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 -0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83183 0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 -0.00001 -0.00001 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95819 -0.00000 0.00000 -0.00006 -0.00006 -2.95825 D90 0.18625 -0.00000 0.00000 -0.00006 -0.00006 0.18620 D91 0.20056 -0.00000 0.00000 -0.00006 -0.00006 0.20050 D92 -2.93817 -0.00000 0.00000 -0.00006 -0.00006 -2.93824 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.691353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666348 2.622479 2 9 0 -3.555399 -0.966415 1.769292 3 9 0 -6.962337 -0.892104 -1.447338 4 8 0 -0.771058 0.250111 -1.225934 5 7 0 -2.107290 1.983593 0.748235 6 7 0 1.548477 -1.080828 0.259653 7 7 0 -1.831405 2.689223 -0.369655 8 7 0 -3.692639 3.487774 0.625295 9 7 0 8.589021 0.983215 -1.724638 10 6 0 -1.492579 -0.226752 -0.115883 11 6 0 -0.878226 -1.597556 0.293007 12 6 0 -1.353534 0.788749 1.046298 13 6 0 -2.971504 -0.419541 -0.464818 14 6 0 -0.803505 -2.546897 -0.904056 15 6 0 0.481441 -1.427270 0.908635 16 6 0 -3.932299 -0.775423 0.481622 17 6 0 -3.422677 -0.232972 -1.772411 18 6 0 2.645160 -0.978010 1.082925 19 6 0 -5.275447 -0.939932 0.183822 20 6 0 -4.760320 -0.388422 -2.123523 21 6 0 -3.225108 2.461876 1.316291 22 6 0 2.398283 -1.257585 2.404485 23 6 0 -5.667544 -0.739276 -1.133408 24 6 0 3.930255 -0.573914 0.500098 25 6 0 -2.810319 3.580033 -0.396347 26 6 0 5.129161 -0.655820 1.223963 27 6 0 3.962957 -0.088776 -0.816031 28 6 0 6.328585 -0.255186 0.657067 29 6 0 5.157644 0.313081 -1.393441 30 6 0 6.348408 0.233653 -0.657675 31 6 0 7.583537 0.646724 -1.246552 32 1 0 -1.543336 -2.020640 1.053514 33 1 0 -0.298606 1.051319 1.156149 34 1 0 -1.723739 0.385123 1.987500 35 1 0 -0.125566 -2.143513 -1.657503 36 1 0 -1.792200 -2.676833 -1.352170 37 1 0 -0.433341 -3.525585 -0.587639 38 1 0 -0.968636 1.203511 -1.299696 39 1 0 -2.689895 0.035181 -2.525501 40 1 0 -5.988764 -1.212171 0.953022 41 1 0 -5.102123 -0.241712 -3.142311 42 1 0 -3.647406 2.040614 2.217595 43 1 0 3.080202 -1.234548 3.243035 44 1 0 -2.879198 4.322348 -1.179234 45 1 0 5.130922 -1.048328 2.236136 46 1 0 3.033775 -0.031107 -1.373152 47 1 0 7.253803 -0.322569 1.220387 48 1 0 5.177858 0.690725 -2.410813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559710 4.266599 6.299651 0.000000 5 N 4.998815 3.441239 6.054886 2.947510 0.000000 6 N 2.562493 5.323688 8.682361 3.059185 4.795209 7 N 5.880285 4.572848 6.349312 2.794068 1.350446 8 N 7.090412 4.600800 5.845517 4.737631 2.188836 9 N 9.348666 12.786537 15.666476 9.401980 11.023925 10 C 3.819913 2.890711 5.668661 1.407197 2.451570 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595656 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149413 6.400368 2.815655 4.995524 15 C 1.750865 4.153215 7.826036 2.989774 4.285003 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226159 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238442 9.935472 4.302285 5.609714 19 C 6.538955 2.339440 2.347033 4.867559 4.347733 20 C 7.382438 4.115813 2.357923 4.138550 4.572965 21 C 5.876632 3.473828 5.731815 4.168593 1.341998 22 C 1.713969 5.994546 10.128737 5.049536 5.792115 23 C 7.491778 3.597001 1.341043 4.996301 4.861070 24 C 3.977937 7.602626 11.069883 5.075485 6.561583 25 C 7.021411 5.090709 6.192240 3.991889 2.086369 26 C 4.708572 8.707206 12.385314 6.452541 7.717450 27 C 4.964610 7.998739 10.972964 4.763798 6.602238 28 C 6.082430 9.971761 13.471555 7.362469 8.728369 29 C 6.284088 9.357195 12.179873 5.931402 7.756072 30 C 6.762602 10.267216 13.381586 7.142128 8.748583 31 C 8.187968 11.652186 14.628423 8.364030 9.983914 32 H 2.799622 2.381622 6.073996 3.308868 4.055259 33 H 3.260589 3.879935 7.413525 2.557238 2.075300 34 H 3.274409 2.286754 6.393146 3.354398 2.058640 35 H 4.394228 4.989211 6.953533 2.516416 5.171828 36 H 4.824114 3.972143 5.470342 3.102526 5.121577 37 H 3.893255 4.674582 7.092397 3.844133 5.910813 38 H 5.154294 4.562741 6.351209 0.976446 2.469632 39 H 6.420028 4.494167 4.502894 2.327446 3.853970 40 H 6.955487 2.578364 2.609984 5.840426 5.031966 41 H 8.335921 5.200134 2.599297 4.761566 5.390487 42 H 5.764202 3.041655 5.746419 4.830855 2.129372 43 H 2.451573 6.802574 11.089159 6.083428 6.594736 44 H 7.967110 6.092788 6.628304 4.585798 3.127419 45 H 4.443003 8.699243 12.642757 6.964570 7.987372 46 H 4.885013 7.359821 10.033398 3.818051 5.915222 47 H 6.789381 10.842264 14.475489 8.408974 9.652532 48 H 7.107216 9.822890 12.280797 6.081750 8.045152 6 7 8 9 10 6 N 0.000000 7 N 5.102247 0.000000 8 N 6.962408 2.256502 0.000000 9 N 7.600457 10.645737 12.752810 0.000000 10 C 3.180959 2.946543 4.380332 10.280602 0.000000 11 C 2.481331 4.441188 5.821677 10.017985 1.556832 12 C 3.540593 2.417661 3.596303 10.323289 1.549594 13 C 4.625191 3.312597 4.120133 11.713266 1.531712 14 C 3.005893 5.362753 6.863182 10.067502 2.545411 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493764 4.140314 4.272345 12.835258 2.571047 17 C 5.436958 3.610968 4.434617 12.073205 2.543502 18 C 1.375158 5.966424 7.766617 6.859906 4.372918 19 C 6.825800 5.033740 4.722792 14.126719 3.861158 20 C 6.779371 4.596357 4.870405 13.425550 3.838605 21 C 6.037744 2.199207 1.322319 12.288504 3.504497 22 C 2.313810 6.415872 7.923590 7.771492 4.749071 23 C 7.357190 5.201336 4.986105 14.372411 4.327629 24 C 2.446966 6.678418 8.638374 5.392421 5.468737 25 C 6.415066 1.323830 1.353053 11.766596 4.038157 26 C 3.732535 7.885329 9.764831 4.832320 6.769544 27 C 2.823292 6.441363 8.571889 4.834790 5.502011 28 C 4.867140 8.735510 10.697462 3.509377 7.859317 29 C 4.207349 7.452583 9.616729 3.511855 6.793308 30 C 5.060503 8.545298 10.632871 2.592412 7.873156 31 C 6.455621 9.673773 11.778265 1.163095 9.187887 32 H 3.327577 4.928611 5.928364 10.927303 2.141985 33 H 2.959978 2.712984 4.211601 9.343098 2.162661 34 H 3.980184 3.297977 3.919007 10.976826 2.202735 35 H 2.758117 5.284295 7.046032 9.258778 2.814123 36 H 4.037985 5.455404 6.747179 11.013829 2.760630 37 H 3.259193 6.373848 7.828246 10.150126 3.496690 38 H 3.739737 1.953635 4.042728 9.569635 1.929140 39 H 5.192914 3.525425 4.780525 11.346986 2.703412 40 H 7.570206 5.852691 5.241095 14.983371 4.725388 41 H 7.517177 5.193804 5.485488 13.818743 4.710446 42 H 6.369783 3.226828 2.152147 12.899203 3.902479 43 H 3.357138 7.250614 8.661655 7.742308 5.762665 44 H 7.132252 2.102471 2.148145 11.956895 4.873165 45 H 4.091632 8.320663 10.051182 5.636785 7.076563 46 H 2.444192 5.663672 7.849902 5.658017 4.701796 47 H 5.835128 9.702584 11.605923 3.487270 8.848390 48 H 4.841715 7.569022 9.784026 3.491765 7.113593 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663612 4.371765 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822767 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396944 5.990151 5.387963 22 C 3.912727 4.484226 6.145716 4.781236 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515620 24 C 4.920591 5.483941 6.970593 5.317216 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132842 26 C 6.151604 6.644070 8.278199 6.580361 4.721850 27 C 5.190706 5.701175 6.951224 5.363699 4.109379 28 C 7.339796 7.762489 9.368953 7.652172 5.968765 29 C 6.551821 6.969506 8.214750 6.629801 5.495020 30 C 7.515408 7.907690 9.344764 7.677371 6.295498 31 C 8.888671 9.227598 10.637525 8.981036 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219557 3.051481 35 H 2.160799 4.173320 3.534676 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413268 2.709760 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167374 5.049529 3.426718 5.667200 6.473932 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960714 2.863730 3.701965 6.235201 5.548601 43 H 4.950110 5.345783 7.143917 5.831278 3.498589 44 H 6.420019 4.446006 4.796292 7.181278 6.979341 45 H 6.339342 6.843883 8.563868 6.879239 4.850106 46 H 4.531401 5.076847 6.085994 4.612371 3.697327 47 H 8.283448 8.680529 10.363698 8.624448 6.868948 48 H 7.015912 7.390555 8.451727 6.966292 6.128701 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417147 4.103817 6.807887 4.130215 4.723706 22 C 6.633713 7.237393 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218403 9.079861 25 C 4.582539 4.099700 7.261284 5.181075 4.747028 26 C 9.092603 9.071438 2.508777 10.460329 10.444089 27 C 8.030595 7.448694 2.476563 9.331253 8.825808 28 C 10.275561 10.049376 3.777757 11.633847 11.432989 29 C 9.344932 8.606026 3.756578 10.625779 9.969510 30 C 10.392746 9.845531 4.267536 11.713216 11.222278 31 C 11.731307 11.053829 5.696824 13.035219 12.418189 32 H 2.754046 3.835822 4.316415 3.981576 4.806941 33 H 4.122584 4.470535 3.576212 5.447885 5.721538 34 H 2.914149 4.171973 4.665154 4.198053 5.169110 35 H 4.575886 3.812389 4.067587 5.600032 4.977796 36 H 3.399732 2.967746 5.339086 4.184389 3.826428 37 H 4.577053 4.602295 4.331061 5.543171 5.560888 38 H 3.984040 2.882579 4.847208 5.034263 4.194021 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638076 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084566 42 H 3.320366 4.597808 7.070781 3.958587 5.097460 43 H 7.550587 8.273167 2.218367 8.902946 9.538850 44 H 5.463948 4.625815 7.983088 5.940667 5.159618 45 H 9.235516 9.481419 2.741141 10.607368 10.829532 46 H 7.247094 6.471934 2.660819 8.502547 7.838281 47 H 11.219614 11.088377 4.657048 12.587205 12.470975 48 H 9.670095 8.673522 4.626602 10.893244 10.000724 21 22 23 24 25 21 C 0.000000 22 C 6.829428 0.000000 23 C 4.713162 8.822863 0.000000 24 C 7.815460 2.537919 9.737219 0.000000 25 C 2.086972 7.640467 5.231006 7.968327 0.000000 26 C 8.917531 3.035366 11.051380 1.402877 9.143478 27 C 7.919653 3.766437 9.657662 1.403077 7.714503 28 C 9.954398 4.416508 12.138668 2.424502 9.966852 29 C 9.068103 4.950283 10.879327 2.424610 8.669233 30 C 10.025654 5.215755 12.064660 2.800012 9.754426 31 C 11.255654 6.621429 13.323849 4.229328 10.833254 32 H 4.794826 4.236005 4.840828 5.688540 5.922405 33 H 3.252650 3.763321 6.105228 4.577668 3.887588 34 H 2.649063 4.456841 5.153439 5.924506 4.131686 35 H 6.297636 4.863582 5.741086 4.854747 6.446502 36 H 5.964918 5.804039 4.338235 6.371785 6.410814 37 H 6.875217 4.702629 5.954684 5.379266 7.495093 38 H 3.676757 5.578000 5.087417 5.513404 3.139378 39 H 4.575442 7.201775 3.376996 7.304220 4.136880 40 H 4.611765 8.511837 2.163332 9.949847 5.906651 41 H 5.541814 9.383764 2.145451 9.744811 5.234350 42 H 1.080808 6.889368 4.799789 8.197957 3.146937 43 H 7.558626 1.081069 9.793958 2.946648 8.433477 44 H 3.131877 8.475288 5.779015 8.553490 1.081059 45 H 9.109933 2.745805 11.316192 2.163446 9.561119 46 H 7.254080 4.022268 8.733381 2.146481 6.938870 47 H 10.842966 5.084527 13.140594 3.409980 10.914701 48 H 9.361523 5.891439 11.013602 3.410166 8.730243 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812782 6.127526 8.077199 7.505796 8.383891 33 H 5.690305 4.832208 6.773160 6.067624 6.938395 34 H 6.973435 6.357899 8.186573 7.667423 8.495849 35 H 6.174806 4.652531 7.111897 5.832400 6.968710 36 H 7.656774 6.333034 8.709107 7.565819 8.673105 37 H 6.516048 5.584914 7.613701 6.829625 7.754282 38 H 6.856317 5.120990 7.694553 6.191361 7.408910 39 H 8.699057 6.870087 9.567969 7.933640 9.231419 40 H 11.135133 10.169972 12.358013 11.492376 12.525597 41 H 11.131711 9.360056 12.045602 10.422531 11.726638 42 H 9.235052 8.464917 10.355015 9.672272 10.556921 43 H 2.934248 4.309069 4.265955 5.311104 5.296444 44 H 9.730947 8.148928 10.445530 8.983927 10.106343 45 H 1.085615 3.405967 2.134697 3.876593 3.391148 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410283 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250142 3.316146 0.000000 34 H 9.856618 2.587000 1.779317 0.000000 35 H 8.208811 3.061827 4.260696 4.715315 0.000000 36 H 9.947946 2.505960 4.735146 4.531407 1.776323 37 H 9.061604 2.488038 4.899694 4.856964 1.774671 38 H 8.570443 4.032744 2.550153 3.470677 3.470066 39 H 10.370782 4.283730 4.506146 4.628509 3.475040 40 H 13.874473 4.519464 6.127198 4.670324 6.485317 41 H 12.857262 5.782257 6.574380 6.174249 5.530607 42 H 11.835427 4.719743 3.649635 2.548350 6.702734 43 H 6.631411 5.175814 4.582207 5.222792 5.926081 44 H 11.089796 6.855887 4.776307 5.183149 7.044046 45 H 4.584500 6.847606 5.920697 7.007352 6.632535 46 H 4.601719 5.549495 4.321316 5.839620 3.811109 47 H 2.670963 8.961080 7.676625 9.038007 8.127311 48 H 2.672964 8.032902 6.545602 8.189664 6.060255 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812267 0.000000 39 H 3.088298 4.639655 2.414607 0.000000 40 H 5.007026 6.211944 6.009322 4.953640 0.000000 41 H 4.482188 6.253614 4.750749 2.505188 4.301125 42 H 6.199945 7.012996 4.499765 5.237895 4.202584 43 H 6.851014 5.680484 6.555427 8.257254 9.353652 44 H 7.085197 8.241496 3.659496 4.497563 6.696776 45 H 7.966027 6.713533 7.401181 9.220214 11.194670 46 H 5.503666 4.984907 4.189149 5.838895 9.392136 47 H 9.694884 8.521764 8.734314 10.631876 13.275107 48 H 7.812994 7.251675 6.267130 7.895849 11.816508 41 42 43 44 45 41 H 0.000000 42 H 6.004482 0.000000 43 H 10.426352 7.552412 0.000000 44 H 5.442951 4.163520 9.270923 0.000000 45 H 11.588508 9.305963 2.292155 10.230882 0.000000 46 H 8.328692 7.862802 4.770703 7.345300 4.296478 47 H 13.103762 11.198902 4.726707 11.402244 2.462742 48 H 10.348069 10.056323 6.330311 8.923095 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631487 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991250270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4447766518 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1871. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1511 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1871. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2664 3. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000197 -0.000000638 -0.000000499 2 9 0.000000191 -0.000000213 0.000000270 3 9 -0.000000276 0.000000889 0.000000770 4 8 -0.000000142 0.000000393 0.000000136 5 7 0.000000415 -0.000000124 0.000000787 6 7 0.000000063 -0.000000187 -0.000000430 7 7 0.000000054 0.000000157 0.000001006 8 7 0.000000286 0.000000145 0.000001265 9 7 -0.000000140 -0.000000218 -0.000001000 10 6 -0.000000015 0.000000187 0.000000241 11 6 0.000000023 -0.000000113 -0.000000282 12 6 0.000000223 -0.000000161 0.000000402 13 6 -0.000000072 0.000000313 0.000000395 14 6 -0.000000361 0.000000292 -0.000000503 15 6 -0.000000038 -0.000000344 -0.000000415 16 6 0.000000006 0.000000150 0.000000432 17 6 -0.000000300 0.000000719 0.000000348 18 6 0.000000180 -0.000000412 -0.000000556 19 6 -0.000000090 0.000000343 0.000000453 20 6 -0.000000376 0.000000901 0.000000589 21 6 0.000000463 -0.000000100 0.000001137 22 6 0.000000267 -0.000000906 -0.000000821 23 6 -0.000000127 0.000000721 0.000000709 24 6 -0.000000060 -0.000000430 -0.000000775 25 6 0.000000300 0.000000369 0.000001475 26 6 0.000000114 -0.000000734 -0.000000936 27 6 -0.000000058 -0.000000070 -0.000000528 28 6 0.000000096 -0.000000690 -0.000000975 29 6 -0.000000273 -0.000000046 -0.000000613 30 6 -0.000000120 -0.000000350 -0.000000845 31 6 -0.000000100 -0.000000212 -0.000000864 32 1 -0.000000006 -0.000000178 -0.000000285 33 1 0.000000217 -0.000000283 0.000000323 34 1 0.000000321 -0.000000414 0.000000373 35 1 -0.000000365 0.000000451 -0.000000558 36 1 -0.000000397 0.000000471 -0.000000444 37 1 -0.000000335 0.000000171 -0.000000863 38 1 -0.000000062 0.000000402 0.000000485 39 1 -0.000000337 0.000000855 0.000000403 40 1 0.000000082 0.000000191 0.000000570 41 1 -0.000000449 0.000001200 0.000000690 42 1 0.000000440 -0.000000347 0.000001148 43 1 0.000000409 -0.000001105 -0.000000764 44 1 0.000000148 0.000000500 0.000001593 45 1 0.000000263 -0.000001032 -0.000000971 46 1 -0.000000152 0.000000139 -0.000000427 47 1 0.000000175 -0.000000900 -0.000001102 48 1 -0.000000282 0.000000244 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001593 RMS 0.000000543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000041 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= 3.55D-11 DEPred=-1.69D-11 R=-2.10D+00 Trust test=-2.10D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-3.43065247D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75877 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 0.00000 0.00000 -0.00000 -0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00001 -0.00001 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92454 -0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01168 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00001 0.00001 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00001 -0.00001 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95825 0.00000 0.00000 0.00006 0.00006 -2.95819 D90 0.18620 0.00000 0.00000 0.00006 0.00006 0.18626 D91 0.20050 0.00000 0.00000 0.00006 0.00006 0.20056 D92 -2.93824 0.00000 0.00000 0.00006 0.00006 -2.93817 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00001 -0.00001 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.821908D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666338 2.622487 2 9 0 -3.555397 -0.966404 1.769299 3 9 0 -6.962339 -0.892113 -1.447327 4 8 0 -0.771059 0.250100 -1.225938 5 7 0 -2.107286 1.983597 0.748218 6 7 0 1.548476 -1.080828 0.259658 7 7 0 -1.831397 2.689220 -0.369676 8 7 0 -3.692635 3.487777 0.625262 9 7 0 8.589016 0.983234 -1.724630 10 6 0 -1.492579 -0.226755 -0.115883 11 6 0 -0.878226 -1.597557 0.293016 12 6 0 -1.353532 0.788754 1.046291 13 6 0 -2.971504 -0.419545 -0.464815 14 6 0 -0.803507 -2.546906 -0.904041 15 6 0 0.481441 -1.427268 0.908642 16 6 0 -3.932298 -0.775420 0.481628 17 6 0 -3.422679 -0.232984 -1.772409 18 6 0 2.645159 -0.978010 1.082927 19 6 0 -5.275447 -0.939931 0.183831 20 6 0 -4.760322 -0.388437 -2.123518 21 6 0 -3.225106 2.461884 1.316266 22 6 0 2.398285 -1.257581 2.404489 23 6 0 -5.667545 -0.739284 -1.133401 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810310 3.580030 -0.396376 26 6 0 5.129170 -0.655887 1.223940 27 6 0 3.962945 -0.088707 -0.816005 28 6 0 6.328593 -0.255249 0.657046 29 6 0 5.157630 0.313156 -1.393412 30 6 0 6.348405 0.233662 -0.657669 31 6 0 7.583534 0.646739 -1.246544 32 1 0 -1.543337 -2.020636 1.053526 33 1 0 -0.298604 1.051324 1.156140 34 1 0 -1.723739 0.385135 1.987495 35 1 0 -0.125570 -2.143526 -1.657491 36 1 0 -1.792202 -2.676845 -1.352153 37 1 0 -0.433343 -3.525591 -0.587619 38 1 0 -0.968632 1.203500 -1.299705 39 1 0 -2.689897 0.035162 -2.525502 40 1 0 -5.988763 -1.212164 0.953034 41 1 0 -5.102126 -0.241733 -3.142307 42 1 0 -3.647408 2.040628 2.217571 43 1 0 3.080206 -1.234538 3.243037 44 1 0 -2.879186 4.322340 -1.179269 45 1 0 5.130938 -1.048455 2.236090 46 1 0 3.033755 -0.030989 -1.373107 47 1 0 7.253820 -0.322684 1.220347 48 1 0 5.177837 0.690854 -2.410764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559712 4.266599 6.299652 0.000000 5 N 4.998819 3.441241 6.054887 2.947509 0.000000 6 N 2.562494 5.323686 8.682360 3.059184 4.795205 7 N 5.880286 4.572853 6.349318 2.794066 1.350446 8 N 7.090417 4.600803 5.845514 4.737626 2.188837 9 N 9.348663 12.786532 15.666476 9.401978 11.023910 10 C 3.819915 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595659 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952127 4.149413 6.400368 2.815655 4.995523 15 C 1.750866 4.153214 7.826036 2.989774 4.285002 16 C 5.223333 1.355221 3.593833 3.736430 3.318722 17 C 6.226160 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238441 9.935471 4.302285 5.609714 19 C 6.538955 2.339440 2.347033 4.867560 4.347734 20 C 7.382439 4.115813 2.357923 4.138551 4.572965 21 C 5.876637 3.473830 5.731811 4.168590 1.341998 22 C 1.713969 5.994546 10.128738 5.049539 5.792119 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602624 11.069882 5.075485 6.561579 25 C 7.021414 5.090714 6.192246 3.991886 2.086369 26 C 4.708572 8.707212 12.385316 6.452551 7.717479 27 C 4.964607 7.998726 10.972960 4.763783 6.602192 28 C 6.082429 9.971766 13.471557 7.362477 8.728391 29 C 6.284085 9.357182 12.179870 5.931389 7.756028 30 C 6.762600 10.267211 13.381585 7.142126 8.748572 31 C 8.187965 11.652181 14.628424 8.364028 9.983900 32 H 2.799622 2.381621 6.073995 3.308868 4.055260 33 H 3.260592 3.879935 7.413525 2.557238 2.075299 34 H 3.274413 2.286754 6.393145 3.354398 2.058640 35 H 4.394228 4.989210 6.953533 2.516414 5.171825 36 H 4.824113 3.972143 5.470341 3.102526 5.121577 37 H 3.893254 4.674583 7.092397 3.844132 5.910813 38 H 5.154295 4.562742 6.351213 0.976446 2.469630 39 H 6.420029 4.494167 4.502894 2.327446 3.853968 40 H 6.955486 2.578363 2.609984 5.840426 5.031968 41 H 8.335922 5.200134 2.599296 4.761566 5.390486 42 H 5.764210 3.041654 5.746409 4.830852 2.129372 43 H 2.451574 6.802576 11.089161 6.083431 6.594740 44 H 7.967112 6.092793 6.628311 4.585796 3.127420 45 H 4.443004 8.699255 12.642759 6.964585 7.987427 46 H 4.885010 7.359799 10.033391 3.818020 5.915140 47 H 6.789381 10.842274 14.475493 8.408987 9.652572 48 H 7.107213 9.822871 12.280792 6.081729 8.045083 6 7 8 9 10 6 N 0.000000 7 N 5.102241 0.000000 8 N 6.962404 2.256502 0.000000 9 N 7.600458 10.645717 12.752791 0.000000 10 C 3.180957 2.946543 4.380330 10.280598 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540590 2.417661 3.596303 10.323279 1.549594 13 C 4.625189 3.312600 4.120130 11.713264 1.531712 14 C 3.005894 5.362753 6.863179 10.067509 2.545410 15 C 1.296058 4.891706 6.454524 8.858748 2.527377 16 C 5.493763 4.140319 4.272344 12.835254 2.571047 17 C 5.436958 3.610972 4.434611 12.073205 2.543502 18 C 1.375158 5.966422 7.766618 6.859904 4.372918 19 C 6.825799 5.033746 4.722792 14.126717 3.861158 20 C 6.779371 4.596361 4.870399 13.425551 3.838605 21 C 6.037741 2.199207 1.322319 12.288488 3.504495 22 C 2.313810 6.415874 7.923597 7.771488 4.749074 23 C 7.357189 5.201341 4.986102 14.372410 4.327629 24 C 2.446966 6.678411 8.638370 5.392420 5.468736 25 C 6.415060 1.323830 1.353053 11.766573 4.038156 26 C 3.732530 7.885356 9.764866 4.832320 6.769552 27 C 2.823299 6.441310 8.571837 4.834790 5.501997 28 C 4.867137 8.735530 10.697488 3.509378 7.859323 29 C 4.207354 7.452531 9.616676 3.511854 6.793296 30 C 5.060503 8.545283 10.632857 2.592412 7.873154 31 C 6.455622 9.673755 11.778248 1.163095 9.187884 32 H 3.327578 4.928613 5.928364 10.927304 2.141985 33 H 2.959975 2.712982 4.211601 9.343086 2.162661 34 H 3.980183 3.297977 3.919007 10.976817 2.202735 35 H 2.758118 5.284292 7.046027 9.258787 2.814122 36 H 4.037986 5.455405 6.747176 11.013837 2.760630 37 H 3.259194 6.373848 7.828244 10.150136 3.496690 38 H 3.739732 1.953633 4.042723 9.569625 1.929141 39 H 5.192914 3.525426 4.780517 11.346987 2.703412 40 H 7.570204 5.852697 5.241097 14.983368 4.725387 41 H 7.517177 5.193808 5.485480 13.818746 4.710446 42 H 6.369782 3.226828 2.152147 12.899190 3.902476 43 H 3.357138 7.250615 8.661662 7.742300 5.762667 44 H 7.132246 2.102471 2.148144 11.956869 4.873165 45 H 4.091622 8.320717 10.051249 5.636787 7.076577 46 H 2.444205 5.663578 7.849810 5.658016 4.701769 47 H 5.835123 9.702623 11.605973 3.487271 8.848401 48 H 4.841722 7.568940 9.783941 3.491764 7.113574 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482001 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371765 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396940 5.990149 5.387963 22 C 3.912727 4.484231 6.145718 4.781234 2.437344 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920590 5.483939 6.970592 5.317217 3.576232 25 C 5.569167 3.463338 4.003407 6.467173 6.132840 26 C 6.151599 6.644093 8.278204 6.580342 4.721846 27 C 5.190712 5.701141 6.951214 5.363726 4.109383 28 C 7.339792 7.762506 9.368958 7.652159 5.968762 29 C 6.551826 6.969474 8.214741 6.629826 5.495023 30 C 7.515408 7.907682 9.344762 7.677376 6.295498 31 C 8.888672 9.227589 10.637523 8.981043 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741755 1.088957 2.866750 4.219558 3.051482 35 H 2.160799 4.173319 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774832 3.728330 39 H 3.727193 3.887348 2.128965 3.585342 4.897901 40 H 5.167373 5.049529 3.426718 5.667199 6.473931 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863731 3.701958 6.235199 5.548602 43 H 4.950111 5.345787 7.143919 5.831277 3.498589 44 H 6.420019 4.446006 4.796295 7.181277 6.979339 45 H 6.339330 6.843925 8.563877 6.879202 4.850097 46 H 4.531412 5.076785 6.085976 4.612422 3.697334 47 H 8.283442 8.680558 10.363706 8.624425 6.868943 48 H 7.015921 7.390506 8.451714 6.966332 6.128706 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417145 4.103811 6.807888 4.130213 4.723699 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865156 7.703645 1.467805 9.218402 9.079862 25 C 4.582543 4.099700 7.261282 5.181081 4.747030 26 C 9.092608 9.071442 2.508775 10.460333 10.444092 27 C 8.030585 7.448688 2.476563 9.331245 8.825804 28 C 10.275565 10.049380 3.777756 11.633850 11.432993 29 C 9.344922 8.606022 3.756577 10.625772 9.969507 30 C 10.392743 9.845531 4.267535 11.713214 11.222279 31 C 11.731304 11.053830 5.696822 13.035217 12.418190 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576213 5.447885 5.721538 34 H 2.914148 4.171972 4.665156 4.198052 5.169109 35 H 4.575886 3.812388 4.067587 5.600031 4.977796 36 H 3.399732 2.967747 5.339086 4.184389 3.826428 37 H 4.577054 4.602295 4.331059 5.543171 5.560889 38 H 3.984042 2.882582 4.847206 5.034266 4.194025 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320360 4.597799 7.070785 3.958579 5.097450 43 H 7.550589 8.273169 2.218365 8.902948 9.538852 44 H 5.463954 4.625817 7.983085 5.940674 5.159622 45 H 9.235526 9.481425 2.741139 10.607375 10.829535 46 H 7.247077 6.471922 2.660820 8.502533 7.838273 47 H 11.219622 11.088384 4.657047 12.587211 12.470981 48 H 9.670080 8.673514 4.626602 10.893233 10.000719 21 22 23 24 25 21 C 0.000000 22 C 6.829435 0.000000 23 C 4.713157 8.822863 0.000000 24 C 7.815458 2.537918 9.737218 0.000000 25 C 2.086972 7.640471 5.231011 7.968320 0.000000 26 C 8.917564 3.035368 11.051383 1.402877 9.143509 27 C 7.919607 3.766431 9.657657 1.403077 7.714447 28 C 9.954424 4.416508 12.138671 2.424502 9.966876 29 C 9.068057 4.950277 10.879323 2.424609 8.669177 30 C 10.025643 5.215751 12.064660 2.800011 9.754410 31 C 11.255640 6.621426 13.323849 4.229327 10.833234 32 H 4.794827 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763327 6.105228 4.577666 3.887587 34 H 2.649064 4.456847 5.153438 5.924505 4.131687 35 H 6.297631 4.863581 5.741086 4.854748 6.446498 36 H 5.964915 5.804038 4.338235 6.371786 6.410814 37 H 6.875215 4.702626 5.954684 5.379266 7.495092 38 H 3.676753 5.578002 5.087421 5.513400 3.139375 39 H 4.575435 7.201777 3.376996 7.304221 4.136878 40 H 4.611764 8.511837 2.163332 9.949845 5.906657 41 H 5.541807 9.383766 2.145451 9.744812 5.234351 42 H 1.080808 6.889378 4.799779 8.197957 3.146937 43 H 7.558634 1.081069 9.793959 2.946644 8.433480 44 H 3.131877 8.475291 5.779022 8.553482 1.081059 45 H 9.109996 2.745812 11.316196 2.163445 9.561180 46 H 7.253998 4.022261 8.733371 2.146481 6.938772 47 H 10.843012 5.084529 13.140600 3.409980 10.914746 48 H 9.361450 5.891432 11.013594 3.410165 8.730154 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127531 8.077194 7.505801 8.383892 33 H 5.690333 4.832165 6.773179 6.067586 6.938386 34 H 6.973456 6.357870 8.186588 7.667395 8.495842 35 H 6.174787 4.652562 7.111884 5.832428 6.968717 36 H 7.656756 6.333059 8.709094 7.565843 8.673111 37 H 6.516018 5.584951 7.613679 6.829660 7.754289 38 H 6.856332 5.120958 7.694564 6.191331 7.408902 39 H 8.699061 6.870082 9.567973 7.933637 9.231420 40 H 11.135136 10.169963 12.358016 11.492367 12.525594 41 H 11.131714 9.360054 12.045605 10.422530 11.726640 42 H 9.235086 8.464875 10.355041 9.672231 10.556913 43 H 2.934253 4.309057 4.265955 5.311092 5.296437 44 H 9.730978 8.148868 10.445553 8.983866 10.106325 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250131 3.316146 0.000000 34 H 9.856610 2.587001 1.779317 0.000000 35 H 8.208820 3.061827 4.260695 4.715315 0.000000 36 H 9.947954 2.505960 4.735146 4.531408 1.776324 37 H 9.061613 2.488039 4.899694 4.856966 1.774671 38 H 8.570434 4.032745 2.550151 3.470676 3.470064 39 H 10.370783 4.283730 4.506146 4.628508 3.475040 40 H 13.874470 4.519462 6.127197 4.670322 6.485315 41 H 12.857265 5.782257 6.574380 6.174248 5.530606 42 H 11.835416 4.719743 3.649637 2.548351 6.702730 43 H 6.631402 5.175815 4.582211 5.222798 5.926081 44 H 11.089774 6.855889 4.776305 5.183149 7.044042 45 H 4.584501 6.847594 5.920750 7.007394 6.632498 46 H 4.601719 5.549506 4.321239 5.839568 3.811170 47 H 2.670963 8.961073 7.676661 9.038035 8.127287 48 H 2.672963 8.032911 6.545544 8.189621 6.060301 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088298 4.639655 2.414611 0.000000 40 H 5.007025 6.211945 6.009324 4.953640 0.000000 41 H 4.482189 6.253615 4.750753 2.505188 4.301126 42 H 6.199941 7.012995 4.499762 5.237887 4.202577 43 H 6.851013 5.680482 6.555427 8.257256 9.353653 44 H 7.085197 8.241495 3.659493 4.497563 6.696785 45 H 7.965991 6.713476 7.401209 9.220220 11.194677 46 H 5.503713 4.984978 4.189087 5.838885 9.392121 47 H 9.694862 8.521726 8.734335 10.631883 13.275113 48 H 7.813034 7.251731 6.267083 7.895843 11.816496 41 42 43 44 45 41 H 0.000000 42 H 6.004471 0.000000 43 H 10.426353 7.552423 0.000000 44 H 5.442954 4.163520 9.270925 0.000000 45 H 11.588510 9.306027 2.292175 10.230944 0.000000 46 H 8.328688 7.862729 4.770689 7.345197 4.296478 47 H 13.103767 11.198949 4.726712 11.402290 2.462743 48 H 10.348068 10.056258 6.330297 8.922998 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4994303233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450819132 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3368 3154. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3508 2988. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000359 -0.000000947 -0.000000574 2 9 0.000000198 -0.000000207 0.000000286 3 9 -0.000000241 0.000000901 0.000000800 4 8 -0.000000155 0.000000340 0.000000250 5 7 0.000000089 0.000000041 0.000000883 6 7 -0.000000118 -0.000000235 -0.000000585 7 7 0.000000317 0.000000336 0.000000971 8 7 0.000000491 0.000000075 0.000001722 9 7 -0.000000180 -0.000000195 -0.000000927 10 6 -0.000000019 0.000000068 0.000000088 11 6 -0.000000165 0.000000071 -0.000000280 12 6 0.000000223 -0.000000206 0.000000436 13 6 -0.000000093 0.000000357 0.000000261 14 6 -0.000000259 0.000000280 -0.000000573 15 6 0.000000099 -0.000000175 -0.000000419 16 6 0.000000031 0.000000163 0.000000316 17 6 -0.000000227 0.000000704 0.000000543 18 6 0.000000010 -0.000000609 -0.000000683 19 6 0.000000021 0.000000334 0.000000599 20 6 -0.000000266 0.000000910 0.000000616 21 6 0.000000271 -0.000000136 0.000001125 22 6 0.000000234 -0.000000698 -0.000000488 23 6 -0.000000301 0.000000709 0.000000554 24 6 0.000000149 -0.000000462 -0.000000629 25 6 0.000000117 0.000000170 0.000001206 26 6 0.000000154 -0.000000713 -0.000000854 27 6 -0.000000169 -0.000000127 -0.000000628 28 6 0.000000076 -0.000000643 -0.000000953 29 6 -0.000000055 -0.000000019 -0.000000679 30 6 -0.000000003 -0.000000285 -0.000000836 31 6 -0.000000153 -0.000000312 -0.000000944 32 1 0.000000027 -0.000000172 -0.000000306 33 1 0.000000295 -0.000000305 0.000000347 34 1 0.000000330 -0.000000394 0.000000359 35 1 -0.000000415 0.000000416 -0.000000504 36 1 -0.000000376 0.000000488 -0.000000419 37 1 -0.000000346 0.000000178 -0.000000836 38 1 -0.000000112 0.000000407 0.000000452 39 1 -0.000000363 0.000000855 0.000000423 40 1 0.000000029 0.000000187 0.000000546 41 1 -0.000000469 0.000001200 0.000000684 42 1 0.000000533 -0.000000296 0.000001002 43 1 0.000000354 -0.000001091 -0.000000744 44 1 0.000000194 0.000000534 0.000001537 45 1 0.000000244 -0.000000944 -0.000001034 46 1 -0.000000228 0.000000099 -0.000000431 47 1 0.000000150 -0.000000866 -0.000001127 48 1 -0.000000285 0.000000216 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001722 RMS 0.000000543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000044 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= -5.00D-12 DEPred=-1.82D-11 R= 2.75D-01 Trust test= 2.75D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-4.07969144D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 -0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D1 0.00526 0.00000 0.00000 0.00001 0.00001 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00001 -0.00001 -0.00481 D4 3.12487 -0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75877 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00001 0.00001 1.93617 D14 -2.27057 0.00000 0.00000 0.00001 0.00001 -2.27056 D15 -0.20050 0.00000 0.00000 0.00001 0.00001 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 -0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92455 -0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01169 -0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 -0.00001 -0.00001 -3.12476 D87 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95819 -0.00000 0.00000 -0.00006 -0.00006 -2.95825 D90 0.18626 -0.00000 0.00000 -0.00006 -0.00006 0.18620 D91 0.20056 -0.00000 0.00000 -0.00006 -0.00006 0.20050 D92 -2.93817 -0.00000 0.00000 -0.00006 -0.00006 -2.93823 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.817737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666349 2.622479 2 9 0 -3.555399 -0.966414 1.769292 3 9 0 -6.962337 -0.892105 -1.447338 4 8 0 -0.771058 0.250111 -1.225934 5 7 0 -2.107291 1.983594 0.748234 6 7 0 1.548477 -1.080828 0.259653 7 7 0 -1.831405 2.689224 -0.369656 8 7 0 -3.692639 3.487775 0.625295 9 7 0 8.589021 0.983215 -1.724638 10 6 0 -1.492579 -0.226752 -0.115883 11 6 0 -0.878225 -1.597555 0.293007 12 6 0 -1.353534 0.788750 1.046298 13 6 0 -2.971504 -0.419541 -0.464818 14 6 0 -0.803505 -2.546897 -0.904055 15 6 0 0.481441 -1.427270 0.908635 16 6 0 -3.932299 -0.775423 0.481622 17 6 0 -3.422677 -0.232972 -1.772411 18 6 0 2.645160 -0.978010 1.082925 19 6 0 -5.275447 -0.939933 0.183822 20 6 0 -4.760320 -0.388423 -2.123523 21 6 0 -3.225108 2.461877 1.316290 22 6 0 2.398283 -1.257585 2.404485 23 6 0 -5.667544 -0.739277 -1.133408 24 6 0 3.930255 -0.573915 0.500098 25 6 0 -2.810320 3.580033 -0.396348 26 6 0 5.129161 -0.655823 1.223962 27 6 0 3.962957 -0.088774 -0.816030 28 6 0 6.328585 -0.255189 0.657066 29 6 0 5.157643 0.313083 -1.393440 30 6 0 6.348408 0.233653 -0.657674 31 6 0 7.583538 0.646724 -1.246552 32 1 0 -1.543336 -2.020640 1.053514 33 1 0 -0.298606 1.051320 1.156149 34 1 0 -1.723740 0.385124 1.987500 35 1 0 -0.125566 -2.143512 -1.657502 36 1 0 -1.792200 -2.676833 -1.352169 37 1 0 -0.433341 -3.525585 -0.587638 38 1 0 -0.968636 1.203511 -1.299696 39 1 0 -2.689895 0.035180 -2.525501 40 1 0 -5.988764 -1.212170 0.953023 41 1 0 -5.102122 -0.241714 -3.142311 42 1 0 -3.647406 2.040615 2.217595 43 1 0 3.080202 -1.234548 3.243035 44 1 0 -2.879200 4.322347 -1.179235 45 1 0 5.130923 -1.048333 2.236135 46 1 0 3.033774 -0.031103 -1.373150 47 1 0 7.253804 -0.322574 1.220386 48 1 0 5.177858 0.690730 -2.410812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559711 4.266599 6.299651 0.000000 5 N 4.998817 3.441239 6.054886 2.947510 0.000000 6 N 2.562493 5.323688 8.682361 3.059185 4.795209 7 N 5.880287 4.572848 6.349313 2.794068 1.350446 8 N 7.090414 4.600800 5.845517 4.737631 2.188836 9 N 9.348666 12.786538 15.666476 9.401981 11.023926 10 C 3.819914 2.890711 5.668661 1.407197 2.451570 11 C 2.841853 3.121701 6.367328 2.394272 3.813458 12 C 3.595658 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952127 4.149414 6.400368 2.815655 4.995524 15 C 1.750865 4.153215 7.826036 2.989774 4.285003 16 C 5.223334 1.355221 3.593833 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238442 9.935472 4.302285 5.609715 19 C 6.538955 2.339440 2.347033 4.867559 4.347733 20 C 7.382439 4.115813 2.357923 4.138550 4.572966 21 C 5.876634 3.473828 5.731816 4.168593 1.341998 22 C 1.713969 5.994546 10.128737 5.049536 5.792115 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602627 11.069883 5.075486 6.561584 25 C 7.021413 5.090709 6.192240 3.991889 2.086369 26 C 4.708572 8.707206 12.385314 6.452542 7.717452 27 C 4.964610 7.998739 10.972964 4.763797 6.602237 28 C 6.082430 9.971762 13.471555 7.362469 8.728371 29 C 6.284088 9.357195 12.179873 5.931402 7.756071 30 C 6.762602 10.267216 13.381586 7.142128 8.748584 31 C 8.187968 11.652186 14.628423 8.364030 9.983914 32 H 2.799622 2.381623 6.073995 3.308868 4.055259 33 H 3.260592 3.879935 7.413525 2.557238 2.075300 34 H 3.274411 2.286754 6.393146 3.354398 2.058640 35 H 4.394227 4.989212 6.953533 2.516415 5.171828 36 H 4.824113 3.972144 5.470341 3.102526 5.121577 37 H 3.893254 4.674582 7.092396 3.844133 5.910813 38 H 5.154296 4.562741 6.351209 0.976446 2.469632 39 H 6.420028 4.494167 4.502894 2.327446 3.853970 40 H 6.955487 2.578364 2.609984 5.840426 5.031966 41 H 8.335921 5.200134 2.599297 4.761566 5.390487 42 H 5.764204 3.041655 5.746420 4.830855 2.129372 43 H 2.451573 6.802574 11.089159 6.083429 6.594737 44 H 7.967112 6.092787 6.628303 4.585798 3.127419 45 H 4.443003 8.699243 12.642757 6.964571 7.987375 46 H 4.885013 7.359820 10.033398 3.818050 5.915220 47 H 6.789381 10.842265 14.475489 8.408975 9.652535 48 H 7.107216 9.822890 12.280797 6.081750 8.045151 6 7 8 9 10 6 N 0.000000 7 N 5.102247 0.000000 8 N 6.962408 2.256502 0.000000 9 N 7.600457 10.645738 12.752811 0.000000 10 C 3.180959 2.946543 4.380333 10.280602 0.000000 11 C 2.481331 4.441188 5.821677 10.017985 1.556832 12 C 3.540593 2.417661 3.596303 10.323289 1.549594 13 C 4.625191 3.312597 4.120133 11.713267 1.531712 14 C 3.005893 5.362753 6.863182 10.067502 2.545410 15 C 1.296058 4.891708 6.454525 8.858748 2.527378 16 C 5.493765 4.140314 4.272345 12.835258 2.571047 17 C 5.436958 3.610969 4.434617 12.073205 2.543502 18 C 1.375158 5.966425 7.766618 6.859905 4.372918 19 C 6.825800 5.033740 4.722793 14.126719 3.861158 20 C 6.779371 4.596357 4.870406 13.425550 3.838605 21 C 6.037745 2.199207 1.322319 12.288504 3.504497 22 C 2.313810 6.415873 7.923591 7.771491 4.749072 23 C 7.357190 5.201336 4.986106 14.372411 4.327629 24 C 2.446966 6.678419 8.638374 5.392421 5.468737 25 C 6.415066 1.323830 1.353053 11.766597 4.038156 26 C 3.732535 7.885331 9.764833 4.832320 6.769544 27 C 2.823293 6.441363 8.571888 4.834790 5.502011 28 C 4.867140 8.735512 10.697463 3.509377 7.859317 29 C 4.207349 7.452582 9.616728 3.511855 6.793308 30 C 5.060503 8.545299 10.632871 2.592412 7.873157 31 C 6.455621 9.673774 11.778265 1.163095 9.187887 32 H 3.327577 4.928611 5.928364 10.927303 2.141985 33 H 2.959979 2.712984 4.211601 9.343098 2.162661 34 H 3.980185 3.297977 3.919006 10.976826 2.202735 35 H 2.758116 5.284295 7.046032 9.258778 2.814123 36 H 4.037985 5.455404 6.747179 11.013829 2.760630 37 H 3.259193 6.373848 7.828246 10.150126 3.496690 38 H 3.739737 1.953635 4.042728 9.569635 1.929140 39 H 5.192914 3.525425 4.780526 11.346986 2.703412 40 H 7.570206 5.852691 5.241095 14.983371 4.725388 41 H 7.517177 5.193804 5.485489 13.818743 4.710445 42 H 6.369784 3.226828 2.152147 12.899203 3.902479 43 H 3.357138 7.250614 8.661655 7.742308 5.762665 44 H 7.132253 2.102471 2.148145 11.956896 4.873165 45 H 4.091632 8.320666 10.051185 5.636785 7.076564 46 H 2.444192 5.663670 7.849900 5.658017 4.701795 47 H 5.835127 9.702586 11.605925 3.487270 8.848391 48 H 4.841715 7.569020 9.784024 3.491765 7.113592 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663612 4.371766 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822767 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799371 2.524884 3.396944 5.990151 5.387964 22 C 3.912727 4.484227 6.145717 4.781235 2.437343 23 C 5.070392 5.069189 2.796047 5.194129 6.515619 24 C 4.920591 5.483942 6.970593 5.317216 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132842 26 C 6.151604 6.644072 8.278199 6.580360 4.721850 27 C 5.190707 5.701174 6.951223 5.363700 4.109379 28 C 7.339796 7.762491 9.368954 7.652172 5.968765 29 C 6.551821 6.969505 8.214750 6.629802 5.495020 30 C 7.515408 7.907690 9.344764 7.677371 6.295498 31 C 8.888671 9.227598 10.637525 8.981035 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610200 34 H 2.741754 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173320 3.534676 1.090872 2.732494 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413268 2.709760 3.774832 3.728332 39 H 3.727192 3.887348 2.128965 3.585341 4.897900 40 H 5.167374 5.049529 3.426718 5.667200 6.473932 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960714 2.863730 3.701965 6.235202 5.548601 43 H 4.950110 5.345784 7.143918 5.831278 3.498589 44 H 6.420019 4.446006 4.796292 7.181278 6.979342 45 H 6.339341 6.843885 8.563868 6.879238 4.850106 46 H 4.531401 5.076846 6.085994 4.612372 3.697327 47 H 8.283448 8.680531 10.363698 8.624447 6.868948 48 H 7.015912 7.390554 8.451727 6.966293 6.128701 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417147 4.103818 6.807887 4.130216 4.723706 22 C 6.633713 7.237394 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865158 7.703645 1.467805 9.218403 9.079861 25 C 4.582538 4.099700 7.261285 5.181075 4.747028 26 C 9.092603 9.071438 2.508777 10.460329 10.444089 27 C 8.030595 7.448694 2.476563 9.331253 8.825808 28 C 10.275561 10.049376 3.777757 11.633847 11.432989 29 C 9.344932 8.606026 3.756578 10.625779 9.969510 30 C 10.392746 9.845531 4.267536 11.713216 11.222278 31 C 11.731307 11.053829 5.696824 13.035219 12.418189 32 H 2.754046 3.835822 4.316415 3.981576 4.806941 33 H 4.122584 4.470536 3.576213 5.447885 5.721538 34 H 2.914150 4.171973 4.665155 4.198054 5.169110 35 H 4.575886 3.812388 4.067586 5.600031 4.977796 36 H 3.399732 2.967745 5.339086 4.184388 3.826427 37 H 4.577053 4.602294 4.331060 5.543171 5.560887 38 H 3.984040 2.882578 4.847209 5.034262 4.194021 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638076 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320366 4.597809 7.070782 3.958587 5.097461 43 H 7.550587 8.273167 2.218367 8.902947 9.538850 44 H 5.463948 4.625815 7.983089 5.940667 5.159617 45 H 9.235517 9.481419 2.741141 10.607369 10.829532 46 H 7.247094 6.471933 2.660819 8.502546 7.838280 47 H 11.219614 11.088377 4.657048 12.587205 12.470976 48 H 9.670094 8.673521 4.626602 10.893244 10.000724 21 22 23 24 25 21 C 0.000000 22 C 6.829429 0.000000 23 C 4.713163 8.822863 0.000000 24 C 7.815461 2.537919 9.737219 0.000000 25 C 2.086972 7.640468 5.231006 7.968328 0.000000 26 C 8.917533 3.035366 11.051380 1.402877 9.143481 27 C 7.919652 3.766437 9.657662 1.403077 7.714503 28 C 9.954400 4.416508 12.138668 2.424502 9.966855 29 C 9.068102 4.950283 10.879327 2.424610 8.669232 30 C 10.025654 5.215755 12.064660 2.800012 9.754427 31 C 11.255655 6.621429 13.323850 4.229328 10.833255 32 H 4.794827 4.236005 4.840828 5.688540 5.922405 33 H 3.252650 3.763322 6.105228 4.577669 3.887588 34 H 2.649063 4.456842 5.153440 5.924506 4.131686 35 H 6.297636 4.863582 5.741086 4.854747 6.446501 36 H 5.964918 5.804039 4.338234 6.371785 6.410814 37 H 6.875217 4.702629 5.954684 5.379265 7.495093 38 H 3.676757 5.578001 5.087417 5.513405 3.139378 39 H 4.575443 7.201775 3.376996 7.304220 4.136880 40 H 4.611766 8.511837 2.163332 9.949847 5.906650 41 H 5.541815 9.383764 2.145451 9.744811 5.234350 42 H 1.080808 6.889369 4.799790 8.197957 3.146937 43 H 7.558627 1.081069 9.793958 2.946648 8.433478 44 H 3.131877 8.475289 5.779014 8.553491 1.081059 45 H 9.109936 2.745805 11.316193 2.163446 9.561122 46 H 7.254078 4.022267 8.733380 2.146481 6.938868 47 H 10.842969 5.084528 13.140595 3.409980 10.914704 48 H 9.361522 5.891438 11.013601 3.410166 8.730242 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812782 6.127526 8.077198 7.505796 8.383891 33 H 5.690307 4.832207 6.773161 6.067623 6.938395 34 H 6.973436 6.357899 8.186574 7.667423 8.495849 35 H 6.174805 4.652532 7.111896 5.832401 6.968710 36 H 7.656773 6.333034 8.709106 7.565819 8.673105 37 H 6.516046 5.584914 7.613700 6.829626 7.754282 38 H 6.856318 5.120990 7.694554 6.191361 7.408910 39 H 8.699057 6.870087 9.567969 7.933640 9.231419 40 H 11.135134 10.169972 12.358014 11.492375 12.525597 41 H 11.131711 9.360055 12.045602 10.422531 11.726638 42 H 9.235053 8.464916 10.355016 9.672271 10.556921 43 H 2.934248 4.309068 4.265955 5.311104 5.296444 44 H 9.730950 8.148927 10.445532 8.983926 10.106344 45 H 1.085615 3.405967 2.134697 3.876593 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410283 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250143 3.316146 0.000000 34 H 9.856619 2.587000 1.779317 0.000000 35 H 8.208811 3.061826 4.260696 4.715315 0.000000 36 H 9.947946 2.505960 4.735146 4.531408 1.776323 37 H 9.061604 2.488038 4.899694 4.856964 1.774671 38 H 8.570444 4.032744 2.550153 3.470677 3.470065 39 H 10.370782 4.283730 4.506146 4.628509 3.475040 40 H 13.874473 4.519464 6.127198 4.670324 6.485317 41 H 12.857262 5.782256 6.574380 6.174249 5.530606 42 H 11.835427 4.719744 3.649634 2.548350 6.702735 43 H 6.631411 5.175814 4.582208 5.222792 5.926081 44 H 11.089797 6.855887 4.776307 5.183149 7.044046 45 H 4.584500 6.847606 5.920700 7.007354 6.632534 46 H 4.601719 5.549495 4.321314 5.839619 3.811110 47 H 2.670963 8.961080 7.676627 9.038008 8.127310 48 H 2.672964 8.032903 6.545600 8.189663 6.060256 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967124 4.812266 0.000000 39 H 3.088297 4.639654 2.414607 0.000000 40 H 5.007025 6.211944 6.009322 4.953640 0.000000 41 H 4.482187 6.253613 4.750749 2.505188 4.301125 42 H 6.199945 7.012997 4.499765 5.237896 4.202585 43 H 6.851014 5.680484 6.555428 8.257254 9.353652 44 H 7.085196 8.241496 3.659496 4.497563 6.696776 45 H 7.966025 6.713531 7.401183 9.220215 11.194671 46 H 5.503667 4.984909 4.189147 5.838895 9.392135 47 H 9.694883 8.521762 8.734316 10.631877 13.275108 48 H 7.812995 7.251677 6.267129 7.895849 11.816508 41 42 43 44 45 41 H 0.000000 42 H 6.004483 0.000000 43 H 10.426351 7.552412 0.000000 44 H 5.442950 4.163520 9.270924 0.000000 45 H 11.588508 9.305965 2.292156 10.230885 0.000000 46 H 8.328692 7.862800 4.770702 7.345298 4.296478 47 H 13.103762 11.198904 4.726707 11.402247 2.462742 48 H 10.348069 10.056322 6.330311 8.923094 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631487 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4990525038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4447041323 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2980. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2419 764. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2980. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3064 375. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000135 -0.000000464 -0.000000487 2 9 0.000000188 -0.000000210 0.000000239 3 9 -0.000000291 0.000000889 0.000000764 4 8 -0.000000119 0.000000399 0.000000138 5 7 0.000000477 -0.000000159 0.000000812 6 7 0.000000038 -0.000000099 -0.000000389 7 7 -0.000000053 0.000000055 0.000000964 8 7 0.000000188 0.000000081 0.000001139 9 7 -0.000000144 -0.000000220 -0.000000999 10 6 -0.000000025 0.000000189 0.000000254 11 6 0.000000026 -0.000000103 -0.000000272 12 6 0.000000229 -0.000000177 0.000000404 13 6 -0.000000096 0.000000310 0.000000418 14 6 -0.000000363 0.000000281 -0.000000515 15 6 -0.000000022 -0.000000509 -0.000000450 16 6 0.000000011 0.000000154 0.000000449 17 6 -0.000000295 0.000000722 0.000000353 18 6 0.000000177 -0.000000351 -0.000000556 19 6 -0.000000073 0.000000343 0.000000462 20 6 -0.000000384 0.000000902 0.000000575 21 6 0.000000532 -0.000000062 0.000001140 22 6 0.000000315 -0.000001039 -0.000000853 23 6 -0.000000122 0.000000716 0.000000720 24 6 -0.000000079 -0.000000412 -0.000000774 25 6 0.000000383 0.000000527 0.000001593 26 6 0.000000124 -0.000000738 -0.000000938 27 6 -0.000000054 -0.000000063 -0.000000532 28 6 0.000000105 -0.000000677 -0.000000983 29 6 -0.000000270 -0.000000058 -0.000000611 30 6 -0.000000128 -0.000000354 -0.000000836 31 6 -0.000000093 -0.000000209 -0.000000867 32 1 -0.000000008 -0.000000165 -0.000000283 33 1 0.000000224 -0.000000290 0.000000324 34 1 0.000000326 -0.000000419 0.000000365 35 1 -0.000000365 0.000000448 -0.000000558 36 1 -0.000000396 0.000000467 -0.000000447 37 1 -0.000000334 0.000000170 -0.000000864 38 1 -0.000000061 0.000000400 0.000000493 39 1 -0.000000336 0.000000856 0.000000397 40 1 0.000000083 0.000000192 0.000000567 41 1 -0.000000451 0.000001201 0.000000685 42 1 0.000000439 -0.000000348 0.000001155 43 1 0.000000421 -0.000001117 -0.000000761 44 1 0.000000142 0.000000491 0.000001598 45 1 0.000000261 -0.000001038 -0.000000962 46 1 -0.000000150 0.000000140 -0.000000427 47 1 0.000000172 -0.000000900 -0.000001103 48 1 -0.000000283 0.000000246 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001598 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000050 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= -1.77D-11 DEPred=-1.82D-11 R= 9.76D-01 Trust test= 9.76D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-6.03941046D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960877D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 -0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00001 -0.00001 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00001 -0.00001 -3.12072 D3 -0.00481 0.00000 0.00000 0.00001 0.00001 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75877 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00001 -0.00001 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00001 -0.00001 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00001 -0.00001 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 -0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00001 0.00001 -0.00411 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00001 -0.00001 -0.00322 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00001 0.00001 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01168 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00001 -0.00001 0.00368 D86 -3.12476 -0.00000 0.00000 0.00001 0.00001 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00001 -0.00001 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95825 0.00000 0.00000 0.00006 0.00006 -2.95819 D90 0.18620 0.00000 0.00000 0.00006 0.00006 0.18626 D91 0.20050 0.00000 0.00000 0.00006 0.00006 0.20056 D92 -2.93823 0.00000 0.00000 0.00006 0.00006 -2.93817 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00001 -0.00001 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.161569D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666336 2.622488 2 9 0 -3.555397 -0.966404 1.769299 3 9 0 -6.962339 -0.892111 -1.447326 4 8 0 -0.771058 0.250098 -1.225939 5 7 0 -2.107285 1.983597 0.748217 6 7 0 1.548475 -1.080828 0.259658 7 7 0 -1.831395 2.689219 -0.369677 8 7 0 -3.692633 3.487777 0.625260 9 7 0 8.589015 0.983236 -1.724629 10 6 0 -1.492579 -0.226756 -0.115883 11 6 0 -0.878226 -1.597558 0.293016 12 6 0 -1.353531 0.788754 1.046290 13 6 0 -2.971504 -0.419546 -0.464815 14 6 0 -0.803508 -2.546907 -0.904040 15 6 0 0.481440 -1.427269 0.908642 16 6 0 -3.932298 -0.775420 0.481629 17 6 0 -3.422679 -0.232985 -1.772409 18 6 0 2.645159 -0.978010 1.082927 19 6 0 -5.275447 -0.939930 0.183831 20 6 0 -4.760323 -0.388436 -2.123518 21 6 0 -3.225105 2.461884 1.316265 22 6 0 2.398285 -1.257583 2.404488 23 6 0 -5.667546 -0.739283 -1.133400 24 6 0 3.930253 -0.573913 0.500099 25 6 0 -2.810308 3.580030 -0.396377 26 6 0 5.129169 -0.655888 1.223940 27 6 0 3.962944 -0.088704 -0.816004 28 6 0 6.328593 -0.255249 0.657046 29 6 0 5.157629 0.313158 -1.393411 30 6 0 6.348404 0.233664 -0.657668 31 6 0 7.583533 0.646741 -1.246543 32 1 0 -1.543337 -2.020636 1.053526 33 1 0 -0.298602 1.051322 1.156139 34 1 0 -1.723738 0.385135 1.987494 35 1 0 -0.125570 -2.143528 -1.657491 36 1 0 -1.792203 -2.676846 -1.352153 37 1 0 -0.433343 -3.525593 -0.587618 38 1 0 -0.968631 1.203498 -1.299706 39 1 0 -2.689898 0.035161 -2.525502 40 1 0 -5.988763 -1.212163 0.953035 41 1 0 -5.102127 -0.241733 -3.142307 42 1 0 -3.647407 2.040628 2.217570 43 1 0 3.080206 -1.234540 3.243037 44 1 0 -2.879184 4.322340 -1.179270 45 1 0 5.130938 -1.048458 2.236089 46 1 0 3.033754 -0.030986 -1.373106 47 1 0 7.253819 -0.322686 1.220346 48 1 0 5.177835 0.690859 -2.410763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442745 0.000000 3 F 8.752930 4.686091 0.000000 4 O 4.559712 4.266599 6.299652 0.000000 5 N 4.998817 3.441241 6.054887 2.947509 0.000000 6 N 2.562494 5.323685 8.682360 3.059183 4.795203 7 N 5.880285 4.572852 6.349318 2.794066 1.350446 8 N 7.090414 4.600803 5.845513 4.737626 2.188837 9 N 9.348663 12.786531 15.666476 9.401977 11.023907 10 C 3.819914 2.890711 5.668661 1.407198 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595657 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149413 6.400369 2.815655 4.995523 15 C 1.750866 4.153213 7.826036 2.989774 4.285001 16 C 5.223332 1.355221 3.593833 3.736430 3.318722 17 C 6.226160 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238440 9.935471 4.302285 5.609712 19 C 6.538954 2.339440 2.347033 4.867560 4.347734 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876635 3.473829 5.731810 4.168590 1.341998 22 C 1.713969 5.994546 10.128738 5.049539 5.792119 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602623 11.069882 5.075484 6.561577 25 C 7.021412 5.090714 6.192246 3.991886 2.086369 26 C 4.708572 8.707211 12.385315 6.452550 7.717478 27 C 4.964607 7.998724 10.972960 4.763781 6.602188 28 C 6.082429 9.971765 13.471557 7.362476 8.728389 29 C 6.284085 9.357181 12.179870 5.931388 7.756024 30 C 6.762599 10.267210 13.381585 7.142125 8.748569 31 C 8.187965 11.652180 14.628423 8.364027 9.983897 32 H 2.799622 2.381621 6.073995 3.308868 4.055259 33 H 3.260590 3.879935 7.413525 2.557238 2.075299 34 H 3.274411 2.286754 6.393145 3.354398 2.058640 35 H 4.394228 4.989210 6.953533 2.516414 5.171826 36 H 4.824113 3.972144 5.470343 3.102527 5.121577 37 H 3.893255 4.674582 7.092398 3.844132 5.910812 38 H 5.154293 4.562742 6.351213 0.976446 2.469630 39 H 6.420029 4.494167 4.502894 2.327446 3.853968 40 H 6.955485 2.578363 2.609984 5.840426 5.031968 41 H 8.335921 5.200134 2.599296 4.761567 5.390486 42 H 5.764207 3.041653 5.746408 4.830852 2.129372 43 H 2.451574 6.802575 11.089160 6.083431 6.594740 44 H 7.967110 6.092794 6.628312 4.585796 3.127420 45 H 4.443004 8.699255 12.642758 6.964585 7.987427 46 H 4.885010 7.359797 10.033390 3.818018 5.915136 47 H 6.789381 10.842273 14.475493 8.408987 9.652571 48 H 7.107212 9.822870 12.280792 6.081728 8.045079 6 7 8 9 10 6 N 0.000000 7 N 5.102239 0.000000 8 N 6.962402 2.256502 0.000000 9 N 7.600458 10.645714 12.752788 0.000000 10 C 3.180956 2.946543 4.380330 10.280597 0.000000 11 C 2.481331 4.441188 5.821675 10.017987 1.556832 12 C 3.540588 2.417661 3.596303 10.323276 1.549593 13 C 4.625189 3.312600 4.120129 11.713263 1.531712 14 C 3.005895 5.362753 6.863179 10.067510 2.545410 15 C 1.296058 4.891705 6.454523 8.858748 2.527377 16 C 5.493762 4.140319 4.272344 12.835254 2.571047 17 C 5.436958 3.610971 4.434610 12.073205 2.543502 18 C 1.375158 5.966420 7.766616 6.859904 4.372917 19 C 6.825798 5.033745 4.722791 14.126716 3.861158 20 C 6.779371 4.596361 4.870398 13.425551 3.838605 21 C 6.037739 2.199206 1.322319 12.288485 3.504494 22 C 2.313810 6.415874 7.923596 7.771487 4.749074 23 C 7.357189 5.201341 4.986101 14.372410 4.327629 24 C 2.446966 6.678408 8.638368 5.392420 5.468735 25 C 6.415058 1.323830 1.353053 11.766569 4.038156 26 C 3.732530 7.885354 9.764864 4.832320 6.769552 27 C 2.823299 6.441307 8.571833 4.834790 5.501996 28 C 4.867137 8.735528 10.697487 3.509378 7.859323 29 C 4.207354 7.452527 9.616672 3.511854 6.793295 30 C 5.060503 8.545280 10.632854 2.592412 7.873153 31 C 6.455622 9.673752 11.778245 1.163095 9.187883 32 H 3.327578 4.928612 5.928364 10.927304 2.141985 33 H 2.959973 2.712982 4.211602 9.343083 2.162661 34 H 3.980181 3.297977 3.919008 10.976814 2.202735 35 H 2.758118 5.284292 7.046026 9.258788 2.814122 36 H 4.037987 5.455406 6.747176 11.013838 2.760630 37 H 3.259196 6.373848 7.828244 10.150138 3.496690 38 H 3.739731 1.953633 4.042723 9.569623 1.929141 39 H 5.192914 3.525426 4.780516 11.346987 2.703412 40 H 7.570204 5.852696 5.241096 14.983367 4.725387 41 H 7.517177 5.193808 5.485479 13.818746 4.710446 42 H 6.369780 3.226828 2.152147 12.899187 3.902476 43 H 3.357138 7.250615 8.661662 7.742300 5.762667 44 H 7.132244 2.102471 2.148144 11.956865 4.873165 45 H 4.091621 8.320717 10.051249 5.636787 7.076577 46 H 2.444205 5.663573 7.849805 5.658016 4.701768 47 H 5.835122 9.702622 11.605972 3.487271 8.848401 48 H 4.841722 7.568936 9.783936 3.491764 7.113572 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482001 17 C 3.549968 3.642854 1.395767 3.601161 4.884311 18 C 3.663611 4.371764 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799967 2.439699 4.669316 6.144042 21 C 4.799369 2.524884 3.396939 5.990149 5.387963 22 C 3.912727 4.484230 6.145718 4.781234 2.437344 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920590 5.483937 6.970592 5.317218 3.576232 25 C 5.569167 3.463338 4.003408 6.467174 6.132840 26 C 6.151599 6.644091 8.278204 6.580342 4.721845 27 C 5.190712 5.701138 6.951213 5.363728 4.109383 28 C 7.339792 7.762504 9.368958 7.652159 5.968762 29 C 6.551826 6.969472 8.214740 6.629828 5.495023 30 C 7.515408 7.907680 9.344762 7.677377 6.295498 31 C 8.888672 9.227587 10.637522 8.981044 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610198 34 H 2.741754 1.088957 2.866750 4.219558 3.051481 35 H 2.160799 4.173319 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704252 4.013088 1.093147 2.734701 38 H 3.223484 2.413266 2.709763 3.774832 3.728330 39 H 3.727193 3.887348 2.128965 3.585343 4.897901 40 H 5.167373 5.049529 3.426717 5.667199 6.473930 41 H 5.610796 5.714737 3.426387 5.366730 6.999422 42 H 4.960712 2.863731 3.701958 6.235198 5.548601 43 H 4.950111 5.345787 7.143919 5.831277 3.498589 44 H 6.420019 4.446006 4.796295 7.181278 6.979339 45 H 6.339330 6.843924 8.563877 6.879201 4.850097 46 H 4.531412 5.076782 6.085975 4.612424 3.697335 47 H 8.283442 8.680557 10.363706 8.624425 6.868943 48 H 7.015921 7.390503 8.451713 6.966334 6.128706 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417145 4.103811 6.807886 4.130212 4.723699 22 C 6.633714 7.237396 1.373183 7.994898 8.514924 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865155 7.703645 1.467805 9.218401 9.079861 25 C 4.582543 4.099701 7.261280 5.181081 4.747031 26 C 9.092607 9.071442 2.508775 10.460332 10.444092 27 C 8.030584 7.448688 2.476563 9.331245 8.825804 28 C 10.275565 10.049380 3.777756 11.633850 11.432992 29 C 9.344922 8.606021 3.756577 10.625771 9.969507 30 C 10.392742 9.845531 4.267535 11.713213 11.222279 31 C 11.731303 11.053830 5.696822 13.035216 12.418190 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576210 5.447885 5.721538 34 H 2.914148 4.171971 4.665154 4.198052 5.169109 35 H 4.575886 3.812389 4.067587 5.600031 4.977797 36 H 3.399733 2.967748 5.339086 4.184389 3.826429 37 H 4.577054 4.602296 4.331060 5.543172 5.560889 38 H 3.984042 2.882583 4.847205 5.034266 4.194025 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320359 4.597798 7.070783 3.958578 5.097449 43 H 7.550588 8.273169 2.218365 8.902948 9.538852 44 H 5.463954 4.625818 7.983083 5.940675 5.159623 45 H 9.235525 9.481425 2.741139 10.607374 10.829535 46 H 7.247075 6.471922 2.660820 8.502532 7.838273 47 H 11.219621 11.088384 4.657047 12.587211 12.470981 48 H 9.670079 8.673513 4.626602 10.893232 10.000719 21 22 23 24 25 21 C 0.000000 22 C 6.829435 0.000000 23 C 4.713157 8.822863 0.000000 24 C 7.815455 2.537918 9.737218 0.000000 25 C 2.086972 7.640470 5.231011 7.968317 0.000000 26 C 8.917563 3.035368 11.051383 1.402877 9.143507 27 C 7.919603 3.766431 9.657656 1.403077 7.714443 28 C 9.954422 4.416508 12.138670 2.424502 9.966873 29 C 9.068054 4.950277 10.879322 2.424609 8.669172 30 C 10.025640 5.215751 12.064659 2.800011 9.754407 31 C 11.255637 6.621425 13.323849 4.229327 10.833231 32 H 4.794826 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763326 6.105228 4.577663 3.887587 34 H 2.649064 4.456846 5.153438 5.924503 4.131687 35 H 6.297631 4.863581 5.741086 4.854749 6.446499 36 H 5.964915 5.804038 4.338236 6.371787 6.410815 37 H 6.875215 4.702626 5.954685 5.379267 7.495093 38 H 3.676753 5.578001 5.087421 5.513398 3.139376 39 H 4.575435 7.201778 3.376996 7.304221 4.136879 40 H 4.611764 8.511836 2.163332 9.949844 5.906658 41 H 5.541807 9.383766 2.145451 9.744812 5.234352 42 H 1.080808 6.889377 4.799778 8.197955 3.146937 43 H 7.558634 1.081069 9.793959 2.946644 8.433479 44 H 3.131877 8.475290 5.779022 8.553480 1.081059 45 H 9.109996 2.745812 11.316196 2.163445 9.561180 46 H 7.253994 4.022260 8.733370 2.146481 6.938767 47 H 10.843011 5.084529 13.140599 3.409980 10.914744 48 H 9.361446 5.891432 11.013594 3.410165 8.730148 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812776 6.127531 8.077194 7.505801 8.383892 33 H 5.690331 4.832161 6.773178 6.067582 6.938383 34 H 6.973455 6.357867 8.186587 7.667393 8.495840 35 H 6.174787 4.652563 7.111884 5.832430 6.968718 36 H 7.656756 6.333060 8.709095 7.565844 8.673111 37 H 6.516018 5.584954 7.613679 6.829663 7.754290 38 H 6.856331 5.120956 7.694563 6.191329 7.408900 39 H 8.699062 6.870082 9.567974 7.933637 9.231420 40 H 11.135136 10.169962 12.358015 11.492366 12.525593 41 H 11.131714 9.360054 12.045605 10.422530 11.726640 42 H 9.235084 8.464872 10.355040 9.672228 10.556910 43 H 2.934253 4.309057 4.265955 5.311092 5.296436 44 H 9.730976 8.148864 10.445551 8.983861 10.106321 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250129 3.316146 0.000000 34 H 9.856608 2.587001 1.779317 0.000000 35 H 8.208821 3.061827 4.260695 4.715315 0.000000 36 H 9.947955 2.505960 4.735146 4.531408 1.776324 37 H 9.061615 2.488039 4.899693 4.856965 1.774671 38 H 8.570432 4.032745 2.550151 3.470675 3.470064 39 H 10.370783 4.283731 4.506146 4.628508 3.475041 40 H 13.874469 4.519462 6.127197 4.670322 6.485316 41 H 12.857265 5.782257 6.574380 6.174248 5.530608 42 H 11.835413 4.719743 3.649637 2.548351 6.702730 43 H 6.631402 5.175815 4.582211 5.222797 5.926081 44 H 11.089770 6.855889 4.776305 5.183149 7.044043 45 H 4.584501 6.847593 5.920750 7.007393 6.632497 46 H 4.601719 5.549506 4.321234 5.839564 3.811173 47 H 2.670963 8.961073 7.676659 9.038034 8.127287 48 H 2.672963 8.032911 6.545540 8.189618 6.060303 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967127 4.812266 0.000000 39 H 3.088299 4.639656 2.414611 0.000000 40 H 5.007026 6.211945 6.009325 4.953640 0.000000 41 H 4.482190 6.253616 4.750753 2.505188 4.301126 42 H 6.199941 7.012995 4.499761 5.237886 4.202576 43 H 6.851013 5.680481 6.555427 8.257256 9.353652 44 H 7.085198 8.241495 3.659494 4.497563 6.696785 45 H 7.965990 6.713475 7.401209 9.220220 11.194676 46 H 5.503715 4.984981 4.189084 5.838885 9.392120 47 H 9.694862 8.521726 8.734334 10.631884 13.275113 48 H 7.813036 7.251734 6.267080 7.895842 11.816495 41 42 43 44 45 41 H 0.000000 42 H 6.004470 0.000000 43 H 10.426354 7.552422 0.000000 44 H 5.442955 4.163520 9.270925 0.000000 45 H 11.588510 9.306026 2.292176 10.230943 0.000000 46 H 8.328688 7.862725 4.770689 7.345192 4.296478 47 H 13.103767 11.198948 4.726711 11.402288 2.462744 48 H 10.348068 10.056253 6.330296 8.922992 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4995829359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4452345176 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 936. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2403 912. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 936. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3127 590. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000438 -0.000001224 -0.000000603 2 9 0.000000196 -0.000000211 0.000000318 3 9 -0.000000228 0.000000901 0.000000804 4 8 -0.000000190 0.000000339 0.000000245 5 7 0.000000033 0.000000061 0.000000837 6 7 -0.000000079 -0.000000381 -0.000000618 7 7 0.000000458 0.000000482 0.000001084 8 7 0.000000634 0.000000215 0.000001885 9 7 -0.000000172 -0.000000193 -0.000000931 10 6 -0.000000013 0.000000071 0.000000075 11 6 -0.000000167 0.000000056 -0.000000288 12 6 0.000000205 -0.000000172 0.000000433 13 6 -0.000000066 0.000000360 0.000000235 14 6 -0.000000253 0.000000295 -0.000000552 15 6 0.000000057 0.000000078 -0.000000376 16 6 0.000000026 0.000000159 0.000000296 17 6 -0.000000227 0.000000701 0.000000542 18 6 0.000000028 -0.000000697 -0.000000697 19 6 0.000000008 0.000000333 0.000000593 20 6 -0.000000260 0.000000909 0.000000626 21 6 0.000000197 -0.000000206 0.000001093 22 6 0.000000177 -0.000000485 -0.000000447 23 6 -0.000000304 0.000000714 0.000000546 24 6 0.000000163 -0.000000490 -0.000000637 25 6 -0.000000035 -0.000000059 0.000001021 26 6 0.000000146 -0.000000701 -0.000000853 27 6 -0.000000169 -0.000000139 -0.000000622 28 6 0.000000070 -0.000000657 -0.000000945 29 6 -0.000000064 -0.000000007 -0.000000675 30 6 -0.000000002 -0.000000284 -0.000000843 31 6 -0.000000158 -0.000000313 -0.000000941 32 1 0.000000030 -0.000000189 -0.000000311 33 1 0.000000287 -0.000000298 0.000000346 34 1 0.000000325 -0.000000387 0.000000366 35 1 -0.000000414 0.000000420 -0.000000505 36 1 -0.000000377 0.000000493 -0.000000415 37 1 -0.000000347 0.000000179 -0.000000838 38 1 -0.000000114 0.000000401 0.000000445 39 1 -0.000000363 0.000000856 0.000000427 40 1 0.000000028 0.000000187 0.000000548 41 1 -0.000000467 0.000001199 0.000000690 42 1 0.000000530 -0.000000297 0.000000999 43 1 0.000000341 -0.000001071 -0.000000744 44 1 0.000000201 0.000000543 0.000001539 45 1 0.000000248 -0.000000938 -0.000001040 46 1 -0.000000228 0.000000099 -0.000000431 47 1 0.000000153 -0.000000865 -0.000001127 48 1 -0.000000284 0.000000214 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001885 RMS 0.000000550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000062 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 6.37D-12 DEPred=-2.16D-11 R=-2.95D-01 Trust test=-2.95D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.04218343D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 -0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 -0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88478 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 -0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D1 0.00526 0.00000 0.00000 0.00001 0.00001 0.00527 D2 -3.12072 0.00000 0.00000 0.00001 0.00001 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00001 -0.00001 -0.00481 D4 3.12487 -0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84284 -0.00000 0.00000 -0.00001 -0.00001 -2.84285 D6 -0.75877 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00001 0.00001 1.93618 D14 -2.27057 0.00000 0.00000 0.00001 0.00001 -2.27056 D15 -0.20050 0.00000 0.00000 0.00001 0.00001 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00411 -0.00000 0.00000 -0.00001 -0.00001 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12614 D24 -0.00322 0.00000 0.00000 0.00001 0.00001 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00001 0.00001 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00001 -0.00001 -0.00969 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 0.00000 0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 -0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 -0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 -0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 -0.00000 0.00000 -0.00001 -0.00001 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23445 D66 0.92455 -0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01169 -0.00000 0.00000 -0.00001 -0.00001 3.01168 D69 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00001 0.00001 0.00369 D86 -3.12476 0.00000 0.00000 -0.00001 -0.00001 -3.12476 D87 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95819 -0.00000 0.00000 -0.00006 -0.00006 -2.95825 D90 0.18626 -0.00000 0.00000 -0.00006 -0.00006 0.18620 D91 0.20056 -0.00000 0.00000 -0.00006 -0.00006 0.20050 D92 -2.93817 -0.00000 0.00000 -0.00006 -0.00006 -2.93823 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00001 0.00001 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.847329D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748109 -1.666354 2.622478 2 9 0 -3.555400 -0.966414 1.769292 3 9 0 -6.962336 -0.892106 -1.447339 4 8 0 -0.771059 0.250113 -1.225933 5 7 0 -2.107292 1.983594 0.748235 6 7 0 1.548478 -1.080829 0.259653 7 7 0 -1.831406 2.689225 -0.369655 8 7 0 -3.692640 3.487776 0.625296 9 7 0 8.589022 0.983215 -1.724638 10 6 0 -1.492579 -0.226751 -0.115882 11 6 0 -0.878225 -1.597555 0.293007 12 6 0 -1.353534 0.788751 1.046299 13 6 0 -2.971504 -0.419541 -0.464818 14 6 0 -0.803504 -2.546895 -0.904056 15 6 0 0.481441 -1.427269 0.908636 16 6 0 -3.932299 -0.775423 0.481622 17 6 0 -3.422676 -0.232973 -1.772411 18 6 0 2.645160 -0.978011 1.082925 19 6 0 -5.275447 -0.939933 0.183822 20 6 0 -4.760319 -0.388424 -2.123523 21 6 0 -3.225109 2.461878 1.316291 22 6 0 2.398284 -1.257585 2.404485 23 6 0 -5.667544 -0.739278 -1.133409 24 6 0 3.930256 -0.573915 0.500098 25 6 0 -2.810322 3.580032 -0.396348 26 6 0 5.129162 -0.655823 1.223962 27 6 0 3.962958 -0.088775 -0.816031 28 6 0 6.328586 -0.255189 0.657066 29 6 0 5.157644 0.313082 -1.393440 30 6 0 6.348409 0.233652 -0.657675 31 6 0 7.583538 0.646724 -1.246552 32 1 0 -1.543336 -2.020639 1.053514 33 1 0 -0.298607 1.051321 1.156150 34 1 0 -1.723740 0.385125 1.987500 35 1 0 -0.125566 -2.143511 -1.657502 36 1 0 -1.792199 -2.676831 -1.352170 37 1 0 -0.433341 -3.525583 -0.587639 38 1 0 -0.968637 1.203512 -1.299696 39 1 0 -2.689894 0.035180 -2.525501 40 1 0 -5.988765 -1.212171 0.953022 41 1 0 -5.102122 -0.241715 -3.142312 42 1 0 -3.647406 2.040616 2.217596 43 1 0 3.080202 -1.234548 3.243035 44 1 0 -2.879202 4.322347 -1.179236 45 1 0 5.130923 -1.048332 2.236135 46 1 0 3.033775 -0.031105 -1.373150 47 1 0 7.253804 -0.322573 1.220386 48 1 0 5.177858 0.690728 -2.410812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442750 0.000000 3 F 8.752933 4.686091 0.000000 4 O 4.559713 4.266599 6.299651 0.000000 5 N 4.998822 3.441239 6.054887 2.947510 0.000000 6 N 2.562493 5.323689 8.682361 3.059187 4.795211 7 N 5.880291 4.572848 6.349313 2.794068 1.350446 8 N 7.090419 4.600801 5.845520 4.737631 2.188836 9 N 9.348666 12.786538 15.666476 9.401981 11.023927 10 C 3.819916 2.890711 5.668661 1.407197 2.451570 11 C 2.841853 3.121701 6.367328 2.394272 3.813458 12 C 3.595662 2.907152 6.364131 2.406750 1.443829 13 C 4.992140 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149414 6.400367 2.815655 4.995524 15 C 1.750865 4.153216 7.826036 2.989774 4.285004 16 C 5.223336 1.355221 3.593832 3.736430 3.318721 17 C 6.226161 3.619283 3.615152 2.750106 3.605143 18 C 2.538276 6.238444 9.935472 4.302286 5.609717 19 C 6.538957 2.339440 2.347033 4.867559 4.347733 20 C 7.382440 4.115813 2.357923 4.138550 4.572966 21 C 5.876639 3.473829 5.731817 4.168593 1.341998 22 C 1.713969 5.994547 10.128738 5.049537 5.792117 23 C 7.491779 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602628 11.069883 5.075487 6.561586 25 C 7.021418 5.090708 6.192240 3.991888 2.086369 26 C 4.708572 8.707207 12.385314 6.452543 7.717454 27 C 4.964610 7.998740 10.972964 4.763799 6.602239 28 C 6.082430 9.971763 13.471555 7.362470 8.728373 29 C 6.284089 9.357196 12.179873 5.931403 7.756073 30 C 6.762602 10.267217 13.381586 7.142129 8.748585 31 C 8.187968 11.652187 14.628423 8.364031 9.983916 32 H 2.799622 2.381623 6.073995 3.308868 4.055260 33 H 3.260597 3.879935 7.413525 2.557238 2.075300 34 H 3.274416 2.286755 6.393147 3.354398 2.058640 35 H 4.394226 4.989212 6.953532 2.516415 5.171828 36 H 4.824112 3.972144 5.470340 3.102526 5.121577 37 H 3.893252 4.674583 7.092395 3.844132 5.910813 38 H 5.154299 4.562741 6.351208 0.976446 2.469632 39 H 6.420029 4.494167 4.502894 2.327445 3.853971 40 H 6.955489 2.578364 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599297 4.761565 5.390488 42 H 5.764209 3.041656 5.746422 4.830856 2.129372 43 H 2.451573 6.802575 11.089159 6.083429 6.594738 44 H 7.967117 6.092787 6.628303 4.585798 3.127419 45 H 4.443003 8.699245 12.642757 6.964572 7.987376 46 H 4.885014 7.359821 10.033398 3.818051 5.915222 47 H 6.789381 10.842266 14.475489 8.408976 9.652536 48 H 7.107216 9.822890 12.280797 6.081751 8.045153 6 7 8 9 10 6 N 0.000000 7 N 5.102249 0.000000 8 N 6.962410 2.256502 0.000000 9 N 7.600457 10.645739 12.752812 0.000000 10 C 3.180960 2.946543 4.380333 10.280603 0.000000 11 C 2.481331 4.441188 5.821678 10.017985 1.556832 12 C 3.540595 2.417661 3.596303 10.323290 1.549594 13 C 4.625191 3.312597 4.120134 11.713267 1.531712 14 C 3.005893 5.362753 6.863183 10.067501 2.545410 15 C 1.296058 4.891709 6.454526 8.858748 2.527378 16 C 5.493765 4.140315 4.272346 12.835258 2.571047 17 C 5.436959 3.610969 4.434619 12.073205 2.543502 18 C 1.375158 5.966427 7.766620 6.859905 4.372919 19 C 6.825801 5.033740 4.722795 14.126720 3.861158 20 C 6.779371 4.596358 4.870408 13.425550 3.838605 21 C 6.037747 2.199207 1.322319 12.288506 3.504497 22 C 2.313810 6.415874 7.923592 7.771491 4.749072 23 C 7.357190 5.201337 4.986108 14.372411 4.327629 24 C 2.446966 6.678420 8.638376 5.392421 5.468738 25 C 6.415068 1.323830 1.353053 11.766599 4.038156 26 C 3.732535 7.885332 9.764834 4.832320 6.769545 27 C 2.823292 6.441365 8.571891 4.834790 5.502011 28 C 4.867140 8.735513 10.697465 3.509377 7.859318 29 C 4.207349 7.452584 9.616730 3.511855 6.793309 30 C 5.060503 8.545301 10.632873 2.592412 7.873157 31 C 6.455621 9.673775 11.778267 1.163095 9.187888 32 H 3.327577 4.928612 5.928366 10.927302 2.141985 33 H 2.959982 2.712984 4.211600 9.343100 2.162661 34 H 3.980187 3.297977 3.919006 10.976827 2.202735 35 H 2.758116 5.284295 7.046032 9.258777 2.814123 36 H 4.037985 5.455404 6.747179 11.013828 2.760629 37 H 3.259192 6.373848 7.828247 10.150125 3.496690 38 H 3.739739 1.953635 4.042728 9.569637 1.929140 39 H 5.192914 3.525426 4.780527 11.346986 2.703412 40 H 7.570207 5.852691 5.241097 14.983372 4.725388 41 H 7.517177 5.193805 5.485491 13.818743 4.710445 42 H 6.369786 3.226828 2.152147 12.899204 3.902480 43 H 3.357138 7.250615 8.661656 7.742308 5.762666 44 H 7.132255 2.102471 2.148145 11.956898 4.873165 45 H 4.091632 8.320667 10.051186 5.636785 7.076564 46 H 2.444192 5.663672 7.849902 5.658017 4.701796 47 H 5.835127 9.702588 11.605927 3.487270 8.848391 48 H 4.841715 7.569022 9.784026 3.491765 7.113593 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880423 3.850289 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853255 4.482003 17 C 3.549967 3.642854 1.395766 3.601158 4.884311 18 C 3.663612 4.371767 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729933 4.799968 2.439699 4.669313 6.144041 21 C 4.799371 2.524884 3.396945 5.990152 5.387965 22 C 3.912727 4.484228 6.145717 4.781235 2.437343 23 C 5.070392 5.069189 2.796047 5.194128 6.515619 24 C 4.920591 5.483943 6.970594 5.317216 3.576232 25 C 5.569166 3.463338 4.003405 6.467173 6.132843 26 C 6.151604 6.644073 8.278200 6.580360 4.721850 27 C 5.190706 5.701176 6.951224 5.363699 4.109379 28 C 7.339796 7.762492 9.368954 7.652171 5.968765 29 C 6.551821 6.969507 8.214750 6.629801 5.495020 30 C 7.515408 7.907692 9.344765 7.677370 6.295498 31 C 8.888670 9.227600 10.637525 8.981035 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176905 2.610201 34 H 2.741755 1.088957 2.866751 4.219558 3.051483 35 H 2.160799 4.173320 3.534676 1.090872 2.732494 36 H 2.169515 4.237374 2.696946 1.093255 3.441233 37 H 2.165815 4.704252 4.013086 1.093147 2.734700 38 H 3.223484 2.413268 2.709759 3.774832 3.728333 39 H 3.727191 3.887349 2.128965 3.585340 4.897900 40 H 5.167374 5.049530 3.426718 5.667199 6.473933 41 H 5.610795 5.714737 3.426387 5.366727 6.999421 42 H 4.960715 2.863730 3.701966 6.235202 5.548602 43 H 4.950110 5.345785 7.143918 5.831278 3.498589 44 H 6.420019 4.446005 4.796291 7.181277 6.979342 45 H 6.339342 6.843886 8.563869 6.879238 4.850106 46 H 4.531400 5.076848 6.085994 4.612371 3.697327 47 H 8.283448 8.680532 10.363698 8.624447 6.868948 48 H 7.015912 7.390555 8.451727 6.966291 6.128701 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747345 0.000000 19 C 1.385567 2.785569 7.971566 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417148 4.103819 6.807890 4.130217 4.723708 22 C 6.633714 7.237394 1.373183 7.994898 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865158 7.703645 1.467805 9.218404 9.079862 25 C 4.582538 4.099699 7.261288 5.181074 4.747028 26 C 9.092604 9.071438 2.508777 10.460330 10.444089 27 C 8.030596 7.448694 2.476563 9.331254 8.825808 28 C 10.275562 10.049376 3.777757 11.633848 11.432989 29 C 9.344932 8.606026 3.756578 10.625779 9.969510 30 C 10.392746 9.845531 4.267536 11.713217 11.222278 31 C 11.731308 11.053829 5.696824 13.035219 12.418189 32 H 2.754046 3.835821 4.316415 3.981576 4.806940 33 H 4.122584 4.470536 3.576215 5.447886 5.721538 34 H 2.914150 4.171973 4.665157 4.198054 5.169110 35 H 4.575886 3.812387 4.067586 5.600031 4.977795 36 H 3.399732 2.967744 5.339086 4.184388 3.826425 37 H 4.577053 4.602293 4.331059 5.543170 5.560886 38 H 3.984039 2.882578 4.847211 5.034262 4.194020 39 H 3.353123 1.084445 6.519977 3.869930 2.151205 40 H 2.154534 3.869318 8.638076 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320368 4.597810 7.070784 3.958589 5.097463 43 H 7.550588 8.273167 2.218367 8.902947 9.538850 44 H 5.463947 4.625814 7.983091 5.940666 5.159617 45 H 9.235518 9.481419 2.741141 10.607369 10.829532 46 H 7.247094 6.471934 2.660819 8.502547 7.838280 47 H 11.219615 11.088377 4.657048 12.587206 12.470976 48 H 9.670095 8.673521 4.626602 10.893244 10.000723 21 22 23 24 25 21 C 0.000000 22 C 6.829430 0.000000 23 C 4.713164 8.822863 0.000000 24 C 7.815463 2.537919 9.737220 0.000000 25 C 2.086972 7.640470 5.231005 7.968330 0.000000 26 C 8.917535 3.035366 11.051381 1.402877 9.143483 27 C 7.919655 3.766437 9.657662 1.403077 7.714506 28 C 9.954402 4.416508 12.138668 2.424502 9.966857 29 C 9.068104 4.950283 10.879327 2.424610 8.669235 30 C 10.025656 5.215755 12.064660 2.800012 9.754430 31 C 11.255656 6.621429 13.323850 4.229328 10.833258 32 H 4.794828 4.236005 4.840828 5.688540 5.922405 33 H 3.252650 3.763324 6.105228 4.577671 3.887588 34 H 2.649063 4.456843 5.153440 5.924508 4.131686 35 H 6.297636 4.863582 5.741085 4.854746 6.446500 36 H 5.964918 5.804039 4.338233 6.371785 6.410812 37 H 6.875217 4.702629 5.954683 5.379265 7.495092 38 H 3.676757 5.578002 5.087417 5.513407 3.139378 39 H 4.575444 7.201775 3.376996 7.304220 4.136880 40 H 4.611767 8.511838 2.163332 9.949848 5.906650 41 H 5.541816 9.383764 2.145451 9.744811 5.234350 42 H 1.080808 6.889370 4.799792 8.197959 3.146937 43 H 7.558628 1.081069 9.793958 2.946648 8.433479 44 H 3.131877 8.475290 5.779014 8.553494 1.081059 45 H 9.109937 2.745805 11.316193 2.163446 9.561124 46 H 7.254081 4.022267 8.733380 2.146481 6.938871 47 H 10.842970 5.084528 13.140595 3.409980 10.914706 48 H 9.361524 5.891438 11.013601 3.410166 8.730244 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812782 6.127525 8.077198 7.505796 8.383891 33 H 5.690308 4.832209 6.773163 6.067625 6.938397 34 H 6.973437 6.357901 8.186575 7.667424 8.495851 35 H 6.174805 4.652530 7.111896 5.832400 6.968709 36 H 7.656773 6.333033 8.709106 7.565818 8.673104 37 H 6.516046 5.584913 7.613699 6.829625 7.754281 38 H 6.856320 5.120992 7.694555 6.191363 7.408912 39 H 8.699057 6.870087 9.567969 7.933640 9.231418 40 H 11.135134 10.169973 12.358014 11.492376 12.525597 41 H 11.131711 9.360055 12.045602 10.422530 11.726638 42 H 9.235055 8.464918 10.355017 9.672273 10.556923 43 H 2.934249 4.309068 4.265955 5.311104 5.296444 44 H 9.730952 8.148930 10.445534 8.983929 10.106347 45 H 1.085615 3.405967 2.134697 3.876593 3.391148 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410283 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250144 3.316146 0.000000 34 H 9.856620 2.587001 1.779317 0.000000 35 H 8.208811 3.061826 4.260696 4.715316 0.000000 36 H 9.947946 2.505960 4.735146 4.531408 1.776323 37 H 9.061603 2.488037 4.899695 4.856965 1.774671 38 H 8.570445 4.032744 2.550153 3.470677 3.470065 39 H 10.370781 4.283729 4.506146 4.628509 3.475038 40 H 13.874473 4.519464 6.127198 4.670324 6.485316 41 H 12.857262 5.782256 6.574380 6.174250 5.530605 42 H 11.835428 4.719745 3.649634 2.548350 6.702735 43 H 6.631411 5.175814 4.582209 5.222794 5.926081 44 H 11.089800 6.855887 4.776307 5.183149 7.044044 45 H 4.584500 6.847606 5.920701 7.007355 6.632534 46 H 4.601719 5.549495 4.321316 5.839621 3.811109 47 H 2.670963 8.961080 7.676629 9.038009 8.127310 48 H 2.672963 8.032902 6.545602 8.189665 6.060255 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967124 4.812266 0.000000 39 H 3.088295 4.639653 2.414606 0.000000 40 H 5.007025 6.211944 6.009321 4.953640 0.000000 41 H 4.482185 6.253612 4.750748 2.505188 4.301125 42 H 6.199946 7.012998 4.499765 5.237897 4.202586 43 H 6.851014 5.680484 6.555429 8.257253 9.353653 44 H 7.085194 8.241495 3.659495 4.497563 6.696775 45 H 7.966026 6.713531 7.401185 9.220215 11.194672 46 H 5.503665 4.984907 4.189150 5.838895 9.392136 47 H 9.694883 8.521762 8.734317 10.631877 13.275108 48 H 7.812994 7.251675 6.267131 7.895848 11.816508 41 42 43 44 45 41 H 0.000000 42 H 6.004485 0.000000 43 H 10.426351 7.552413 0.000000 44 H 5.442950 4.163520 9.270925 0.000000 45 H 11.588508 9.305966 2.292156 10.230887 0.000000 46 H 8.328691 7.862803 4.770702 7.345301 4.296478 47 H 13.103762 11.198906 4.726708 11.402249 2.462742 48 H 10.348068 10.056324 6.330311 8.923096 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864514 0.0631487 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4988407682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4444924101 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1850. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2447 873. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1850. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000017 -0.000000029 -0.000000430 2 9 0.000000194 -0.000000205 0.000000203 3 9 -0.000000306 0.000000890 0.000000759 4 8 -0.000000070 0.000000398 0.000000146 5 7 0.000000533 -0.000000153 0.000000877 6 7 -0.000000024 0.000000131 -0.000000348 7 7 -0.000000256 -0.000000173 0.000000762 8 7 -0.000000040 -0.000000165 0.000000908 9 7 -0.000000158 -0.000000225 -0.000000993 10 6 -0.000000032 0.000000186 0.000000268 11 6 0.000000032 -0.000000091 -0.000000261 12 6 0.000000259 -0.000000235 0.000000410 13 6 -0.000000131 0.000000306 0.000000450 14 6 -0.000000376 0.000000264 -0.000000549 15 6 0.000000058 -0.000000897 -0.000000518 16 6 0.000000023 0.000000160 0.000000477 17 6 -0.000000298 0.000000726 0.000000351 18 6 0.000000135 -0.000000218 -0.000000534 19 6 -0.000000067 0.000000343 0.000000465 20 6 -0.000000391 0.000000905 0.000000565 21 6 0.000000634 0.000000040 0.000001216 22 6 0.000000397 -0.000001375 -0.000000909 23 6 -0.000000114 0.000000711 0.000000729 24 6 -0.000000088 -0.000000366 -0.000000757 25 6 0.000000651 0.000000875 0.000001876 26 6 0.000000132 -0.000000758 -0.000000940 27 6 -0.000000057 -0.000000046 -0.000000541 28 6 0.000000107 -0.000000661 -0.000000987 29 6 -0.000000259 -0.000000075 -0.000000622 30 6 -0.000000128 -0.000000355 -0.000000829 31 6 -0.000000079 -0.000000203 -0.000000872 32 1 -0.000000014 -0.000000141 -0.000000272 33 1 0.000000235 -0.000000299 0.000000325 34 1 0.000000330 -0.000000428 0.000000358 35 1 -0.000000367 0.000000443 -0.000000557 36 1 -0.000000394 0.000000459 -0.000000453 37 1 -0.000000332 0.000000168 -0.000000861 38 1 -0.000000055 0.000000413 0.000000501 39 1 -0.000000339 0.000000855 0.000000394 40 1 0.000000085 0.000000192 0.000000567 41 1 -0.000000453 0.000001202 0.000000680 42 1 0.000000445 -0.000000341 0.000001154 43 1 0.000000438 -0.000001150 -0.000000765 44 1 0.000000131 0.000000481 0.000001591 45 1 0.000000256 -0.000001046 -0.000000957 46 1 -0.000000151 0.000000139 -0.000000429 47 1 0.000000170 -0.000000901 -0.000001102 48 1 -0.000000284 0.000000248 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001876 RMS 0.000000563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000439 RMS 0.000000084 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 5.37D-11 DEPred=-2.85D-11 R=-1.88D+00 Trust test=-1.88D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.11809202D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960877D-03 Quartic linear search produced a step of -0.84384. Iteration 1 RMS(Cart)= 0.00004378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 -0.00000 0.00000 3.23893 R3 2.56100 -0.00000 -0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 -0.00000 0.00000 2.65922 R6 1.84522 0.00000 0.00000 -0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 0.00000 2.55197 R8 2.72844 -0.00000 -0.00000 0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 -0.00000 0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 -0.00000 0.00000 2.50168 R13 2.49882 0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 -0.00000 0.00000 -0.00000 2.55690 R15 2.19793 0.00000 -0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 -0.00000 0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 -0.00000 0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 -0.00000 0.00000 2.06987 R22 2.06481 -0.00000 -0.00000 0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 -0.00000 0.00000 2.05783 R24 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 -0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 -0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 -0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 -0.00000 0.00000 2.04930 R32 2.59494 -0.00000 -0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 -0.00000 0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 -0.00000 0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 -0.00000 0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 -0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 0.00000 2.04292 R40 2.65105 0.00000 -0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 -0.00000 0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 -0.00000 0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 -0.00000 0.00000 2.05152 R45 2.61996 -0.00000 -0.00000 0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 -0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 -0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 -0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 -0.00000 0.00000 2.70102 A1 1.56037 -0.00000 -0.00000 0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 0.00000 1.86160 A3 2.09053 0.00000 -0.00000 0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 -0.00000 0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 -0.00000 0.00000 2.26842 A6 1.95712 0.00000 -0.00000 -0.00000 -0.00000 1.95711 A7 1.78977 0.00000 0.00000 -0.00000 0.00000 1.78977 A8 1.78944 -0.00000 -0.00000 0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 -0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 0.00000 1.93694 A12 1.92265 0.00000 -0.00000 0.00000 -0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 0.00000 1.90713 A14 1.91769 -0.00000 -0.00000 0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 -0.00000 0.00000 -0.00000 1.93929 A16 1.94442 -0.00000 -0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 -0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 -0.00000 0.00000 1.92501 A19 1.91059 -0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 -0.00000 0.00000 -0.00000 1.91841 A22 1.90278 0.00000 -0.00000 0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 -0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 -0.00000 0.00000 1.89601 A25 1.95500 0.00000 -0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 -0.00000 0.00000 1.90753 A27 2.14436 -0.00000 -0.00000 0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 -0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 0.00000 2.03434 A30 1.91917 -0.00000 -0.00000 0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 -0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 -0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 -0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 -0.00000 0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 -0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 -0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 0.00000 2.08186 A40 2.04551 0.00000 -0.00000 0.00000 -0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 -0.00000 0.00000 -0.00000 2.13190 A43 2.05467 0.00000 -0.00000 0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 -0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 -0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 -0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 -0.00000 0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 -0.00000 0.00000 2.12185 A51 2.06749 -0.00000 -0.00000 0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 -0.00000 -0.00000 0.00000 -0.00000 2.21432 A57 1.92203 0.00000 -0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 -0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 -0.00000 0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 -0.00000 0.00000 2.12766 A63 2.12618 -0.00000 -0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 -0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 -0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 -0.00000 0.00000 2.12206 A68 2.15565 -0.00000 -0.00000 0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 -0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 -0.00000 -0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 -0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 -0.00000 0.00000 0.00000 2.10450 A75 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 -0.00000 0.00000 2.08983 A78 2.09081 0.00000 -0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 -0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 -0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 -0.00000 0.00000 3.14069 A85 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14090 D1 0.00527 -0.00000 -0.00001 0.00001 -0.00000 0.00527 D2 -3.12071 -0.00000 -0.00001 0.00001 0.00000 -3.12071 D3 -0.00481 0.00000 0.00001 -0.00001 0.00000 -0.00481 D4 3.12487 0.00000 -0.00000 -0.00001 -0.00001 3.12486 D5 -2.84285 0.00000 0.00000 -0.00000 0.00000 -2.84285 D6 -0.75878 0.00000 0.00000 -0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 -0.00000 0.00000 1.35409 D8 3.00361 0.00000 0.00000 -0.00000 0.00000 3.00361 D9 0.01504 0.00000 0.00000 -0.00000 0.00000 0.01504 D10 -1.01686 0.00000 -0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 -0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 -0.00000 -0.00000 -0.00000 3.12965 D13 1.93618 -0.00000 -0.00001 0.00000 -0.00000 1.93617 D14 -2.27056 -0.00000 -0.00001 0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 -0.00001 0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 -0.00000 0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 -0.00000 0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00001 -0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 0.00000 -0.00000 -0.00000 -0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 -0.00001 0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 0.00000 3.13082 D26 0.01894 -0.00000 -0.00000 0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 -0.00000 0.00000 -0.00000 -3.12899 D28 -0.00969 0.00000 0.00001 -0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 -0.00000 0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83183 0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 -0.00000 1.18899 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 -0.00000 0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 -0.00000 0.00000 -0.00000 -0.83688 D41 -2.94568 0.00000 -0.00000 0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 -0.00000 0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 -0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 -0.00000 0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 -0.00000 0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 -0.00000 0.00000 0.00000 -2.96150 D47 1.21289 -0.00000 -0.00000 0.00000 -0.00000 1.21289 D48 -3.04497 0.00000 -0.00000 0.00000 -0.00000 -3.04497 D49 0.08918 0.00000 -0.00000 0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 0.00000 -0.00000 1.16894 D51 -1.98008 0.00000 -0.00000 0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 -0.00000 0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 -0.00000 0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 -0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 -0.00000 -0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 -0.00000 -0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 0.00000 -0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 0.00000 -0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 0.00000 -0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 -0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 -0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 -0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 -0.00000 -0.00000 -0.00000 -0.00001 1.88657 D64 -1.23761 0.00000 0.00000 -0.00001 -0.00000 -1.23761 D65 -2.23445 -0.00000 -0.00000 -0.00000 -0.00001 -2.23446 D66 0.92454 0.00000 0.00000 -0.00001 -0.00000 0.92454 D67 -0.14732 -0.00000 -0.00000 -0.00000 -0.00001 -0.14732 D68 3.01168 0.00000 0.00001 -0.00001 -0.00000 3.01168 D69 -0.00364 -0.00000 -0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 -0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 -0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 -0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 -0.00000 0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 -0.00000 0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 -0.00000 0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 -0.00000 -0.00000 0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00369 -0.00000 -0.00001 0.00001 -0.00000 0.00369 D86 -3.12476 -0.00000 0.00000 0.00000 0.00001 -3.12475 D87 3.12872 -0.00000 -0.00001 0.00000 -0.00001 3.12872 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95825 0.00000 0.00005 0.00003 0.00008 -2.95817 D90 0.18620 0.00000 0.00005 0.00003 0.00008 0.18628 D91 0.20050 0.00000 0.00005 0.00003 0.00008 0.20059 D92 -2.93823 0.00000 0.00005 0.00003 0.00008 -2.93815 D93 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 -0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 -0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00001 0.00000 0.00001 0.02616 D103 0.00902 0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00001 0.00000 0.00001 -3.11828 D105 3.13128 -0.00000 -0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 -0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 -0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 -0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 -0.00000 -0.00000 -0.00001 3.12314 D112 -0.01171 -0.00000 -0.00000 -0.00000 -0.00000 -0.01172 D113 0.00140 0.00000 0.00000 -0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00012 D117 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 -0.00000 0.00000 0.00000 -3.14056 D119 3.13297 -0.00000 -0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 -0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.600873D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666327 2.622490 2 9 0 -3.555399 -0.966403 1.769298 3 9 0 -6.962336 -0.892116 -1.447332 4 8 0 -0.771058 0.250100 -1.225936 5 7 0 -2.107289 1.983597 0.748218 6 7 0 1.548477 -1.080833 0.259657 7 7 0 -1.831401 2.689220 -0.369676 8 7 0 -3.692638 3.487777 0.625264 9 7 0 8.589018 0.983229 -1.724631 10 6 0 -1.492579 -0.226755 -0.115882 11 6 0 -0.878226 -1.597556 0.293018 12 6 0 -1.353533 0.788755 1.046291 13 6 0 -2.971504 -0.419546 -0.464816 14 6 0 -0.803506 -2.546906 -0.904038 15 6 0 0.481441 -1.427266 0.908644 16 6 0 -3.932299 -0.775421 0.481627 17 6 0 -3.422676 -0.232986 -1.772410 18 6 0 2.645160 -0.978007 1.082928 19 6 0 -5.275447 -0.939933 0.183828 20 6 0 -4.760319 -0.388439 -2.123521 21 6 0 -3.225109 2.461884 1.316268 22 6 0 2.398284 -1.257566 2.404491 23 6 0 -5.667544 -0.739286 -1.133404 24 6 0 3.930255 -0.573914 0.500099 25 6 0 -2.810316 3.580028 -0.396377 26 6 0 5.129173 -0.655902 1.223934 27 6 0 3.962944 -0.088694 -0.816001 28 6 0 6.328596 -0.255265 0.657040 29 6 0 5.157630 0.313167 -1.393408 30 6 0 6.348406 0.233659 -0.657670 31 6 0 7.583535 0.646735 -1.246546 32 1 0 -1.543336 -2.020634 1.053529 33 1 0 -0.298605 1.051326 1.156141 34 1 0 -1.723740 0.385136 1.987496 35 1 0 -0.125570 -2.143527 -1.657489 36 1 0 -1.792202 -2.676847 -1.352149 37 1 0 -0.433341 -3.525592 -0.587614 38 1 0 -0.968634 1.203499 -1.299705 39 1 0 -2.689894 0.035160 -2.525502 40 1 0 -5.988764 -1.212165 0.953030 41 1 0 -5.102122 -0.241737 -3.142311 42 1 0 -3.647409 2.040628 2.217574 43 1 0 3.080203 -1.234512 3.243041 44 1 0 -2.879193 4.322338 -1.179269 45 1 0 5.130942 -1.048482 2.236080 46 1 0 3.033752 -0.030966 -1.373099 47 1 0 7.253825 -0.322712 1.220336 48 1 0 5.177834 0.690875 -2.410757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559709 4.266599 6.299651 0.000000 5 N 4.998814 3.441239 6.054887 2.947509 0.000000 6 N 2.562494 5.323689 8.682360 3.059185 4.795211 7 N 5.880282 4.572850 6.349316 2.794068 1.350446 8 N 7.090411 4.600801 5.845516 4.737629 2.188836 9 N 9.348662 12.786535 15.666475 9.401978 11.023915 10 C 3.819912 2.890711 5.668661 1.407197 2.451569 11 C 2.841854 3.121700 6.367328 2.394273 3.813458 12 C 3.595654 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952129 4.149413 6.400366 2.815656 4.995524 15 C 1.750866 4.153215 7.826036 2.989773 4.285003 16 C 5.223334 1.355221 3.593833 3.736430 3.318721 17 C 6.226159 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238443 9.935471 4.302284 5.609715 19 C 6.538955 2.339440 2.347033 4.867559 4.347734 20 C 7.382438 4.115813 2.357923 4.138550 4.572965 21 C 5.876631 3.473828 5.731813 4.168591 1.341998 22 C 1.713969 5.994546 10.128737 5.049534 5.792112 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602626 11.069882 5.075484 6.561582 25 C 7.021409 5.090711 6.192242 3.991887 2.086369 26 C 4.708572 8.707216 12.385316 6.452552 7.717489 27 C 4.964606 7.998726 10.972958 4.763780 6.602189 28 C 6.082429 9.971770 13.471557 7.362478 8.728401 29 C 6.284085 9.357183 12.179868 5.931388 7.756026 30 C 6.762599 10.267214 13.381585 7.142126 8.748576 31 C 8.187964 11.652183 14.628423 8.364028 9.983905 32 H 2.799623 2.381622 6.073996 3.308869 4.055259 33 H 3.260587 3.879935 7.413525 2.557238 2.075300 34 H 3.274409 2.286754 6.393146 3.354398 2.058640 35 H 4.394229 4.989210 6.953530 2.516415 5.171827 36 H 4.824114 3.972142 5.470339 3.102528 5.121578 37 H 3.893258 4.674583 7.092396 3.844133 5.910813 38 H 5.154292 4.562741 6.351210 0.976446 2.469631 39 H 6.420027 4.494167 4.502894 2.327446 3.853969 40 H 6.955487 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390487 42 H 5.764203 3.041653 5.746414 4.830853 2.129372 43 H 2.451574 6.802574 11.089159 6.083424 6.594729 44 H 7.967108 6.092790 6.628307 4.585797 3.127419 45 H 4.443004 8.699261 12.642759 6.964587 7.987442 46 H 4.885009 7.359797 10.033388 3.818014 5.915129 47 H 6.789381 10.842279 14.475494 8.408990 9.652586 48 H 7.107212 9.822871 12.280790 6.081727 8.045078 6 7 8 9 10 6 N 0.000000 7 N 5.102248 0.000000 8 N 6.962410 2.256502 0.000000 9 N 7.600458 10.645724 12.752797 0.000000 10 C 3.180959 2.946544 4.380331 10.280600 0.000000 11 C 2.481331 4.441189 5.821677 10.017987 1.556832 12 C 3.540596 2.417661 3.596303 10.323282 1.549594 13 C 4.625191 3.312599 4.120131 11.713265 1.531712 14 C 3.005892 5.362754 6.863181 10.067509 2.545410 15 C 1.296058 4.891707 6.454525 8.858748 2.527377 16 C 5.493765 4.140317 4.272344 12.835256 2.571047 17 C 5.436958 3.610971 4.434614 12.073204 2.543502 18 C 1.375158 5.966423 7.766618 6.859904 4.372917 19 C 6.825800 5.033743 4.722792 14.126718 3.861158 20 C 6.779370 4.596360 4.870403 13.425550 3.838605 21 C 6.037747 2.199207 1.322319 12.288494 3.504496 22 C 2.313811 6.415867 7.923588 7.771486 4.749070 23 C 7.357189 5.201339 4.986104 14.372410 4.327629 24 C 2.446966 6.678415 8.638373 5.392420 5.468736 25 C 6.415067 1.323830 1.353053 11.766582 4.038156 26 C 3.732529 7.885367 9.764877 4.832320 6.769554 27 C 2.823301 6.441307 8.571832 4.834790 5.501995 28 C 4.867136 8.735542 10.697500 3.509377 7.859326 29 C 4.207355 7.452530 9.616674 3.511854 6.793295 30 C 5.060504 8.545289 10.632863 2.592412 7.873155 31 C 6.455622 9.673762 11.778254 1.163095 9.187885 32 H 3.327577 4.928612 5.928364 10.927304 2.141985 33 H 2.959982 2.712983 4.211601 9.343090 2.162661 34 H 3.980188 3.297977 3.919007 10.976820 2.202735 35 H 2.758116 5.284294 7.046029 9.258788 2.814122 36 H 4.037984 5.455407 6.747178 11.013838 2.760631 37 H 3.259190 6.373849 7.828246 10.150135 3.496690 38 H 3.739737 1.953634 4.042726 9.569629 1.929140 39 H 5.192913 3.525426 4.780522 11.346986 2.703412 40 H 7.570206 5.852694 5.241096 14.983369 4.725387 41 H 7.517176 5.193807 5.485485 13.818743 4.710445 42 H 6.369787 3.226828 2.152147 12.899194 3.902477 43 H 3.357138 7.250603 8.661648 7.742298 5.762662 44 H 7.132253 2.102471 2.148145 11.956879 4.873165 45 H 4.091619 8.320733 10.051265 5.636787 7.076580 46 H 2.444208 5.663566 7.849798 5.658016 4.701766 47 H 5.835121 9.702639 11.605989 3.487270 8.848405 48 H 4.841724 7.568934 9.783934 3.491764 7.113572 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880422 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853254 4.482002 17 C 3.549968 3.642854 1.395766 3.601159 4.884310 18 C 3.663611 4.371766 5.852717 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874840 5.822767 20 C 4.729934 4.799968 2.439699 4.669313 6.144041 21 C 4.799370 2.524884 3.396942 5.990150 5.387964 22 C 3.912727 4.484225 6.145715 4.781237 2.437344 23 C 5.070392 5.069188 2.796047 5.194127 6.515619 24 C 4.920591 5.483941 6.970592 5.317217 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132841 26 C 6.151597 6.644100 8.278206 6.580337 4.721845 27 C 5.190714 5.701138 6.951212 5.363731 4.109384 28 C 7.339792 7.762513 9.368960 7.652155 5.968761 29 C 6.551827 6.969473 8.214740 6.629830 5.495024 30 C 7.515409 7.907685 9.344763 7.677376 6.295498 31 C 8.888672 9.227592 10.637523 8.981042 7.706235 32 H 1.095328 2.815803 2.628406 2.157864 2.114900 33 H 2.845614 1.092650 3.454757 4.176905 2.610200 34 H 2.741755 1.088957 2.866751 4.219558 3.051483 35 H 2.160799 4.173320 3.534674 1.090872 2.732495 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413267 2.709761 3.774833 3.728330 39 H 3.727192 3.887348 2.128965 3.585342 4.897899 40 H 5.167373 5.049529 3.426718 5.667198 6.473932 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960713 2.863730 3.701961 6.235199 5.548602 43 H 4.950111 5.345778 7.143915 5.831281 3.498589 44 H 6.420020 4.446006 4.796293 7.181278 6.979341 45 H 6.339327 6.843936 8.563879 6.879192 4.850095 46 H 4.531415 5.076777 6.085973 4.612432 3.697336 47 H 8.283441 8.680568 10.363708 8.624418 6.868942 48 H 7.015923 7.390502 8.451712 6.966339 6.128707 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747344 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091355 2.427624 0.000000 21 C 3.417146 4.103814 6.807889 4.130214 4.723702 22 C 6.633713 7.237392 1.373183 7.994897 8.514921 23 C 2.370803 2.388325 8.606402 1.388920 1.387978 24 C 7.865157 7.703643 1.467805 9.218402 9.079860 25 C 4.582540 4.099699 7.261284 5.181077 4.747029 26 C 9.092610 9.071442 2.508775 10.460335 10.444091 27 C 8.030584 7.448686 2.476563 9.331244 8.825801 28 C 10.275568 10.049380 3.777756 11.633852 11.432992 29 C 9.344922 8.606020 3.756577 10.625771 9.969505 30 C 10.392744 9.845530 4.267535 11.713215 11.222277 31 C 11.731306 11.053829 5.696822 13.035218 12.418189 32 H 2.754046 3.835823 4.316415 3.981576 4.806942 33 H 4.122584 4.470535 3.576214 5.447885 5.721538 34 H 2.914149 4.171972 4.665157 4.198053 5.169110 35 H 4.575884 3.812386 4.067587 5.600029 4.977793 36 H 3.399731 2.967746 5.339085 4.184386 3.826427 37 H 4.577053 4.602294 4.331058 5.543171 5.560888 38 H 3.984040 2.882580 4.847207 5.034263 4.194022 39 H 3.353123 1.084445 6.519975 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845286 2.167312 8.855230 3.403045 1.084565 42 H 3.320362 4.597803 7.070785 3.958582 5.097454 43 H 7.550586 8.273164 2.218365 8.902946 9.538848 44 H 5.463950 4.625816 7.983087 5.940670 5.159620 45 H 9.235529 9.481424 2.741138 10.607377 10.829535 46 H 7.247074 6.471918 2.660819 8.502531 7.838269 47 H 11.219625 11.088384 4.657047 12.587214 12.470981 48 H 9.670079 8.673511 4.626602 10.893232 10.000716 21 22 23 24 25 21 C 0.000000 22 C 6.829427 0.000000 23 C 4.713160 8.822862 0.000000 24 C 7.815461 2.537918 9.737218 0.000000 25 C 2.086972 7.640464 5.231008 7.968324 0.000000 26 C 8.917574 3.035369 11.051384 1.402877 9.143522 27 C 7.919603 3.766429 9.657655 1.403077 7.714444 28 C 9.954434 4.416509 12.138671 2.424502 9.966889 29 C 9.068055 4.950276 10.879321 2.424609 8.669176 30 C 10.025647 5.215750 12.064659 2.800011 9.754417 31 C 11.255646 6.621424 13.323849 4.229327 10.833242 32 H 4.794826 4.236006 4.840828 5.688540 5.922405 33 H 3.252651 3.763319 6.105228 4.577669 3.887587 34 H 2.649063 4.456841 5.153439 5.924507 4.131686 35 H 6.297633 4.863584 5.741083 4.854748 6.446499 36 H 5.964916 5.804040 4.338233 6.371786 6.410814 37 H 6.875216 4.702631 5.954684 5.379265 7.495093 38 H 3.676755 5.577997 5.087418 5.513402 3.139377 39 H 4.575439 7.201773 3.376996 7.304218 4.136879 40 H 4.611764 8.511837 2.163332 9.949847 5.906653 41 H 5.541811 9.383763 2.145451 9.744810 5.234350 42 H 1.080808 6.889370 4.799783 8.197959 3.146937 43 H 7.558621 1.081069 9.793957 2.946644 8.433467 44 H 3.131877 8.475284 5.779018 8.553487 1.081059 45 H 9.110011 2.745815 11.316197 2.163445 9.561198 46 H 7.253987 4.022258 8.733368 2.146481 6.938760 47 H 10.843026 5.084531 13.140601 3.409980 10.914764 48 H 9.361444 5.891429 11.013592 3.410165 8.730147 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453131 1.429318 32 H 6.812775 6.127532 8.077194 7.505803 8.383892 33 H 5.690342 4.832161 6.773188 6.067584 6.938390 34 H 6.973464 6.357867 8.186595 7.667394 8.495845 35 H 6.174783 4.652567 7.111880 5.832433 6.968717 36 H 7.656752 6.333063 8.709091 7.565847 8.673111 37 H 6.516010 5.584957 7.613672 6.829665 7.754287 38 H 6.856338 5.120956 7.694570 6.191330 7.408905 39 H 8.699060 6.870079 9.567972 7.933634 9.231418 40 H 11.135139 10.169963 12.358019 11.492367 12.525595 41 H 11.131712 9.360051 12.045603 10.422527 11.726638 42 H 9.235095 8.464871 10.355050 9.672229 10.556916 43 H 2.934255 4.309054 4.265956 5.311089 5.296435 44 H 9.730991 8.148865 10.445567 8.983865 10.106332 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250135 3.316146 0.000000 34 H 9.856613 2.587001 1.779317 0.000000 35 H 8.208820 3.061827 4.260697 4.715315 0.000000 36 H 9.947954 2.505960 4.735147 4.531408 1.776324 37 H 9.061612 2.488039 4.899695 4.856965 1.774671 38 H 8.570438 4.032745 2.550152 3.470676 3.470065 39 H 10.370781 4.283731 4.506146 4.628508 3.475037 40 H 13.874471 4.519464 6.127198 4.670324 6.485314 41 H 12.857262 5.782257 6.574380 6.174249 5.530603 42 H 11.835420 4.719743 3.649636 2.548350 6.702731 43 H 6.631400 5.175816 4.582200 5.222789 5.926084 44 H 11.089782 6.855888 4.776306 5.183149 7.044044 45 H 4.584501 6.847591 5.920764 7.007404 6.632489 46 H 4.601719 5.549508 4.321228 5.839560 3.811181 47 H 2.670963 8.961072 7.676673 9.038044 8.127282 48 H 2.672963 8.032913 6.545539 8.189617 6.060309 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967127 4.812267 0.000000 39 H 3.088299 4.639654 2.414608 0.000000 40 H 5.007023 6.211944 6.009323 4.953640 0.000000 41 H 4.482188 6.253614 4.750750 2.505188 4.301126 42 H 6.199942 7.012995 4.499763 5.237891 4.202580 43 H 6.851017 5.680489 6.555419 8.257250 9.353653 44 H 7.085198 8.241496 3.659494 4.497563 6.696780 45 H 7.965982 6.713462 7.401217 9.220218 11.194680 46 H 5.503722 4.984990 4.189079 5.838881 9.392119 47 H 9.694856 8.521716 8.734343 10.631882 13.275117 48 H 7.813041 7.251740 6.267080 7.895839 11.816495 41 42 43 44 45 41 H 0.000000 42 H 6.004477 0.000000 43 H 10.426349 7.552409 0.000000 44 H 5.442952 4.163520 9.270912 0.000000 45 H 11.588508 9.306040 2.292184 10.230962 0.000000 46 H 8.328684 7.862718 4.770684 7.345185 4.296477 47 H 13.103765 11.198962 4.726714 11.402309 2.462744 48 H 10.348064 10.056251 6.330292 8.922992 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4994413713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450929501 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000003 -0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2611. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1298 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2611. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2289 1766. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000193 -0.000000433 -0.000000490 2 9 0.000000199 -0.000000212 0.000000264 3 9 -0.000000246 0.000000896 0.000000793 4 8 -0.000000071 0.000000367 0.000000179 5 7 0.000000396 -0.000000092 0.000000867 6 7 0.000000034 0.000000075 -0.000000494 7 7 -0.000000018 0.000000045 0.000000822 8 7 0.000000179 -0.000000045 0.000001217 9 7 -0.000000146 -0.000000199 -0.000000971 10 6 0.000000019 0.000000109 0.000000197 11 6 -0.000000076 -0.000000036 -0.000000337 12 6 0.000000204 -0.000000174 0.000000432 13 6 -0.000000075 0.000000340 0.000000334 14 6 -0.000000323 0.000000264 -0.000000566 15 6 -0.000000003 -0.000000548 -0.000000376 16 6 -0.000000056 0.000000137 0.000000446 17 6 -0.000000302 0.000000718 0.000000391 18 6 0.000000081 -0.000000347 -0.000000546 19 6 -0.000000025 0.000000343 0.000000516 20 6 -0.000000374 0.000000893 0.000000628 21 6 0.000000476 -0.000000024 0.000001179 22 6 0.000000370 -0.000001156 -0.000000786 23 6 -0.000000179 0.000000726 0.000000602 24 6 0.000000007 -0.000000442 -0.000000717 25 6 0.000000409 0.000000580 0.000001629 26 6 0.000000053 -0.000000652 -0.000000865 27 6 -0.000000104 -0.000000216 -0.000000579 28 6 0.000000088 -0.000000697 -0.000000864 29 6 -0.000000249 -0.000000051 -0.000000674 30 6 -0.000000088 -0.000000309 -0.000000856 31 6 -0.000000029 -0.000000241 -0.000000947 32 1 -0.000000005 -0.000000175 -0.000000273 33 1 0.000000280 -0.000000294 0.000000341 34 1 0.000000324 -0.000000440 0.000000376 35 1 -0.000000380 0.000000439 -0.000000536 36 1 -0.000000397 0.000000481 -0.000000441 37 1 -0.000000343 0.000000177 -0.000000839 38 1 -0.000000090 0.000000416 0.000000483 39 1 -0.000000342 0.000000848 0.000000410 40 1 0.000000061 0.000000190 0.000000554 41 1 -0.000000452 0.000001200 0.000000693 42 1 0.000000472 -0.000000326 0.000001112 43 1 0.000000377 -0.000001156 -0.000000784 44 1 0.000000164 0.000000496 0.000001566 45 1 0.000000254 -0.000000966 -0.000000990 46 1 -0.000000176 0.000000132 -0.000000425 47 1 0.000000187 -0.000000872 -0.000001110 48 1 -0.000000275 0.000000232 -0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001629 RMS 0.000000545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000043 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -3.82D-11 DEPred=-2.60D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-5.53315566D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94198 R17 2.92831 -0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 -0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 -0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95711 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 0.00000 0.00000 -0.00000 -0.00000 1.92501 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 -0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 -0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 -0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00001 -0.00001 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00481 0.00000 0.00000 0.00001 0.00001 -0.00480 D4 3.12486 0.00000 0.00000 0.00001 0.00001 3.12487 D5 -2.84285 0.00000 0.00000 0.00000 0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01687 0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 -0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 -0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00001 0.00001 -0.00411 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 -0.00001 -0.00001 -3.12615 D24 -0.00321 -0.00000 0.00000 -0.00001 -0.00001 -0.00322 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00001 0.00001 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99483 -0.00000 0.00000 0.00000 0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18899 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08918 0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88657 -0.00000 0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00001 0.00001 0.92455 D67 -0.14732 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 0.00000 0.00000 0.00001 0.00001 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12959 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00369 -0.00000 0.00000 -0.00001 -0.00001 0.00368 D86 -3.12475 -0.00000 0.00000 -0.00001 -0.00001 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95817 -0.00000 0.00000 -0.00007 -0.00007 -2.95825 D90 0.18628 -0.00000 0.00000 -0.00007 -0.00007 0.18620 D91 0.20059 -0.00000 0.00000 -0.00008 -0.00008 0.20050 D92 -2.93815 -0.00000 0.00000 -0.00008 -0.00008 -2.93823 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 -0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00001 0.00001 3.12315 D112 -0.01172 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.880917D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748105 -1.666342 2.622481 2 9 0 -3.555398 -0.966415 1.769293 3 9 0 -6.962338 -0.892102 -1.447334 4 8 0 -0.771058 0.250109 -1.225935 5 7 0 -2.107288 1.983593 0.748232 6 7 0 1.548476 -1.080827 0.259654 7 7 0 -1.831402 2.689222 -0.369659 8 7 0 -3.692638 3.487772 0.625289 9 7 0 8.589020 0.983219 -1.724636 10 6 0 -1.492579 -0.226753 -0.115884 11 6 0 -0.878226 -1.597557 0.293007 12 6 0 -1.353532 0.788749 1.046296 13 6 0 -2.971504 -0.419542 -0.464818 14 6 0 -0.803505 -2.546900 -0.904054 15 6 0 0.481441 -1.427270 0.908636 16 6 0 -3.932298 -0.775423 0.481624 17 6 0 -3.422678 -0.232973 -1.772410 18 6 0 2.645159 -0.978010 1.082925 19 6 0 -5.275447 -0.939932 0.183824 20 6 0 -4.760322 -0.388423 -2.123521 21 6 0 -3.225107 2.461876 1.316286 22 6 0 2.398283 -1.257587 2.404485 23 6 0 -5.667545 -0.739276 -1.133406 24 6 0 3.930254 -0.573913 0.500098 25 6 0 -2.810315 3.580033 -0.396350 26 6 0 5.129161 -0.655827 1.223960 27 6 0 3.962955 -0.088766 -0.816028 28 6 0 6.328585 -0.255193 0.657065 29 6 0 5.157641 0.313091 -1.393437 30 6 0 6.348407 0.233655 -0.657673 31 6 0 7.583537 0.646727 -1.246550 32 1 0 -1.543337 -2.020640 1.053515 33 1 0 -0.298604 1.051318 1.156147 34 1 0 -1.723738 0.385123 1.987498 35 1 0 -0.125567 -2.143516 -1.657502 36 1 0 -1.792200 -2.676836 -1.352169 37 1 0 -0.433342 -3.525587 -0.587636 38 1 0 -0.968634 1.203508 -1.299697 39 1 0 -2.689897 0.035178 -2.525501 40 1 0 -5.988764 -1.212169 0.953026 41 1 0 -5.102125 -0.241713 -3.142309 42 1 0 -3.647406 2.040614 2.217590 43 1 0 3.080203 -1.234551 3.243035 44 1 0 -2.879193 4.322347 -1.179238 45 1 0 5.130923 -1.048342 2.236131 46 1 0 3.033772 -0.031092 -1.373146 47 1 0 7.253804 -0.322582 1.220383 48 1 0 5.177855 0.690742 -2.410807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442743 0.000000 3 F 8.752930 4.686091 0.000000 4 O 4.559709 4.266599 6.299652 0.000000 5 N 4.998811 3.441240 6.054886 2.947510 0.000000 6 N 2.562493 5.323686 8.682361 3.059183 4.795205 7 N 5.880280 4.572850 6.349313 2.794067 1.350446 8 N 7.090407 4.600800 5.845512 4.737629 2.188837 9 N 9.348665 12.786536 15.666476 9.401979 11.023921 10 C 3.819911 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813457 12 C 3.595652 2.907152 6.364131 2.406750 1.443829 13 C 4.992135 2.373026 4.137077 2.422745 2.827263 14 C 3.952129 4.149413 6.400370 2.815655 4.995524 15 C 1.750865 4.153213 7.826036 2.989774 4.285001 16 C 5.223331 1.355221 3.593832 3.736430 3.318721 17 C 6.226158 3.619283 3.615152 2.750108 3.605142 18 C 2.538276 6.238440 9.935471 4.302284 5.609711 19 C 6.538953 2.339440 2.347033 4.867560 4.347733 20 C 7.382437 4.115813 2.357923 4.138551 4.572965 21 C 5.876627 3.473828 5.731811 4.168592 1.341998 22 C 1.713969 5.994545 10.128737 5.049536 5.792114 23 C 7.491776 3.597001 1.341043 4.996302 4.861070 24 C 3.977937 7.602624 11.069883 5.075484 6.561579 25 C 7.021406 5.090711 6.192242 3.991889 2.086369 26 C 4.708572 8.707204 12.385314 6.452541 7.717451 27 C 4.964609 7.998736 10.972964 4.763795 6.602229 28 C 6.082430 9.971760 13.471555 7.362469 8.728369 29 C 6.284088 9.357192 12.179873 5.931400 7.756063 30 C 6.762602 10.267214 13.381586 7.142127 8.748579 31 C 8.187967 11.652184 14.628424 8.364029 9.983909 32 H 2.799623 2.381621 6.073995 3.308868 4.055258 33 H 3.260585 3.879935 7.413525 2.557238 2.075300 34 H 3.274404 2.286754 6.393145 3.354398 2.058640 35 H 4.394229 4.989211 6.953536 2.516416 5.171828 36 H 4.824115 3.972144 5.470344 3.102526 5.121578 37 H 3.893258 4.674581 7.092399 3.844133 5.910812 38 H 5.154291 4.562742 6.351211 0.976446 2.469632 39 H 6.420027 4.494167 4.502894 2.327447 3.853969 40 H 6.955484 2.578364 2.609984 5.840426 5.031967 41 H 8.335920 5.200134 2.599296 4.761567 5.390486 42 H 5.764198 3.041654 5.746413 4.830854 2.129372 43 H 2.451573 6.802573 11.089159 6.083429 6.594737 44 H 7.967105 6.092790 6.628305 4.585798 3.127419 45 H 4.443003 8.699242 12.642756 6.964571 7.987376 46 H 4.885012 7.359817 10.033397 3.818046 5.915209 47 H 6.789381 10.842263 14.475489 8.408975 9.652534 48 H 7.107216 9.822887 12.280797 6.081747 8.045141 6 7 8 9 10 6 N 0.000000 7 N 5.102243 0.000000 8 N 6.962404 2.256502 0.000000 9 N 7.600457 10.645732 12.752806 0.000000 10 C 3.180957 2.946543 4.380331 10.280601 0.000000 11 C 2.481331 4.441187 5.821675 10.017985 1.556831 12 C 3.540589 2.417661 3.596302 10.323286 1.549594 13 C 4.625190 3.312597 4.120130 11.713266 1.531712 14 C 3.005895 5.362753 6.863180 10.067503 2.545411 15 C 1.296058 4.891706 6.454523 8.858748 2.527377 16 C 5.493763 4.140315 4.272342 12.835257 2.571047 17 C 5.436958 3.610969 4.434612 12.073206 2.543502 18 C 1.375158 5.966421 7.766615 6.859906 4.372917 19 C 6.825799 5.033741 4.722789 14.126719 3.861158 20 C 6.779371 4.596357 4.870400 13.425551 3.838605 21 C 6.037741 2.199207 1.322319 12.288500 3.504496 22 C 2.313810 6.415871 7.923591 7.771491 4.749072 23 C 7.357190 5.201337 4.986101 14.372411 4.327629 24 C 2.446966 6.678414 8.638371 5.392421 5.468736 25 C 6.415062 1.323830 1.353053 11.766589 4.038157 26 C 3.732535 7.885329 9.764833 4.832320 6.769544 27 C 2.823293 6.441354 8.571880 4.834790 5.502008 28 C 4.867139 8.735509 10.697462 3.509378 7.859317 29 C 4.207349 7.452573 9.616720 3.511855 6.793306 30 C 5.060503 8.545293 10.632867 2.592412 7.873155 31 C 6.455621 9.673768 11.778261 1.163095 9.187886 32 H 3.327578 4.928611 5.928363 10.927303 2.141985 33 H 2.959974 2.712984 4.211602 9.343094 2.162661 34 H 3.980181 3.297977 3.919007 10.976823 2.202735 35 H 2.758118 5.284295 7.046030 9.258780 2.814123 36 H 4.037986 5.455405 6.747177 11.013831 2.760630 37 H 3.259196 6.373848 7.828244 10.150129 3.496690 38 H 3.739733 1.953634 4.042726 9.569631 1.929140 39 H 5.192915 3.525425 4.780520 11.346988 2.703412 40 H 7.570205 5.852692 5.241093 14.983370 4.725388 41 H 7.517178 5.193804 5.485482 13.818745 4.710446 42 H 6.369780 3.226828 2.152147 12.899199 3.902477 43 H 3.357138 7.250614 8.661657 7.742308 5.762666 44 H 7.132248 2.102471 2.148145 11.956888 4.873165 45 H 4.091630 8.320666 10.051188 5.636786 7.076564 46 H 2.444193 5.663657 7.849888 5.658017 4.701792 47 H 5.835127 9.702586 11.605927 3.487271 8.848390 48 H 4.841715 7.569009 9.784013 3.491765 7.113590 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529638 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482001 17 C 3.549968 3.642854 1.395766 3.601162 4.884311 18 C 3.663611 4.371762 5.852717 4.278176 2.216729 19 C 4.447465 4.371912 2.449428 4.874843 5.822766 20 C 4.729935 4.799968 2.439699 4.669317 6.144042 21 C 4.799369 2.524884 3.396942 5.990150 5.387962 22 C 3.912727 4.484226 6.145717 4.781235 2.437343 23 C 5.070393 5.069188 2.796047 5.194131 6.515619 24 C 4.920591 5.483938 6.970593 5.317217 3.576232 25 C 5.569167 3.463338 4.003407 6.467175 6.132840 26 C 6.151603 6.644071 8.278199 6.580359 4.721849 27 C 5.190707 5.701168 6.951222 5.363703 4.109380 28 C 7.339796 7.762489 9.368953 7.652171 5.968764 29 C 6.551821 6.969500 8.214748 6.629805 5.495021 30 C 7.515408 7.907687 9.344763 7.677372 6.295498 31 C 8.888671 9.227595 10.637524 8.981037 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845612 1.092650 3.454757 4.176904 2.610197 34 H 2.741753 1.088957 2.866751 4.219557 3.051480 35 H 2.160799 4.173320 3.534677 1.090872 2.732495 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704251 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728330 39 H 3.727193 3.887348 2.128965 3.585344 4.897901 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610796 5.714737 3.426387 5.366731 6.999422 42 H 4.960712 2.863730 3.701961 6.235200 5.548599 43 H 4.950110 5.345784 7.143918 5.831277 3.498589 44 H 6.420019 4.446006 4.796293 7.181279 6.979340 45 H 6.339340 6.843885 8.563868 6.879235 4.850105 46 H 4.531402 5.076837 6.085992 4.612378 3.697328 47 H 8.283448 8.680530 10.363698 8.624446 6.868947 48 H 7.015913 7.390547 8.451725 6.966297 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417146 4.103814 6.807884 4.130213 4.723702 22 C 6.633712 7.237394 1.373183 7.994897 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865156 7.703645 1.467805 9.218402 9.079862 25 C 4.582541 4.099700 7.261281 5.181077 4.747029 26 C 9.092602 9.071438 2.508776 10.460328 10.444089 27 C 8.030593 7.448694 2.476563 9.331252 8.825808 28 C 10.275561 10.049377 3.777757 11.633846 11.432990 29 C 9.344930 8.606026 3.756578 10.625778 9.969510 30 C 10.392745 9.845531 4.267536 11.713215 11.222279 31 C 11.731306 11.053830 5.696824 13.035218 12.418190 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576209 5.447885 5.721538 34 H 2.914149 4.171972 4.665152 4.198053 5.169110 35 H 4.575887 3.812391 4.067587 5.600033 4.977799 36 H 3.399733 2.967748 5.339087 4.184390 3.826430 37 H 4.577053 4.602296 4.331061 5.543172 5.560890 38 H 3.984041 2.882580 4.847206 5.034264 4.194023 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320362 4.597804 7.070779 3.958582 5.097455 43 H 7.550587 8.273168 2.218366 8.902946 9.538851 44 H 5.463950 4.625816 7.983084 5.940669 5.159619 45 H 9.235516 9.481420 2.741141 10.607368 10.829532 46 H 7.247091 6.471933 2.660819 8.502545 7.838281 47 H 11.219613 11.088378 4.657048 12.587205 12.470976 48 H 9.670093 8.673521 4.626602 10.893243 10.000724 21 22 23 24 25 21 C 0.000000 22 C 6.829428 0.000000 23 C 4.713159 8.822863 0.000000 24 C 7.815457 2.537919 9.737219 0.000000 25 C 2.086972 7.640467 5.231008 7.968322 0.000000 26 C 8.917533 3.035366 11.051380 1.402877 9.143478 27 C 7.919645 3.766436 9.657662 1.403077 7.714493 28 C 9.954399 4.416508 12.138668 2.424502 9.966851 29 C 9.068095 4.950283 10.879327 2.424609 8.669222 30 C 10.025650 5.215755 12.064660 2.800012 9.754421 31 C 11.255650 6.621429 13.323850 4.229328 10.833248 32 H 4.794825 4.236005 4.840828 5.688540 5.922405 33 H 3.252651 3.763321 6.105228 4.577665 3.887588 34 H 2.649063 4.456841 5.153439 5.924503 4.131686 35 H 6.297634 4.863581 5.741088 4.854747 6.446502 36 H 5.964917 5.804038 4.338237 6.371786 6.410815 37 H 6.875215 4.702629 5.954686 5.379267 7.495094 38 H 3.676755 5.578000 5.087419 5.513401 3.139378 39 H 4.575439 7.201776 3.376996 7.304221 4.136880 40 H 4.611764 8.511836 2.163332 9.949846 5.906653 41 H 5.541810 9.383765 2.145451 9.744812 5.234350 42 H 1.080808 6.889369 4.799783 8.197955 3.146937 43 H 7.558628 1.081069 9.793958 2.946647 8.433477 44 H 3.131877 8.475287 5.779017 8.553486 1.081059 45 H 9.109938 2.745805 11.316192 2.163446 9.561123 46 H 7.254068 4.022267 8.733380 2.146481 6.938855 47 H 10.842969 5.084527 13.140595 3.409980 10.914702 48 H 9.361512 5.891438 11.013601 3.410166 8.730229 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812781 6.127526 8.077198 7.505797 8.383891 33 H 5.690305 4.832199 6.773159 6.067617 6.938391 34 H 6.973435 6.357894 8.186572 7.667418 8.495846 35 H 6.174804 4.652535 7.111895 5.832404 6.968711 36 H 7.656772 6.333037 8.709106 7.565822 8.673106 37 H 6.516045 5.584920 7.613699 6.829631 7.754284 38 H 6.856316 5.120984 7.694552 6.191355 7.408906 39 H 8.699058 6.870087 9.567970 7.933641 9.231420 40 H 11.135132 10.169970 12.358013 11.492374 12.525596 41 H 11.131712 9.360056 12.045603 10.422532 11.726640 42 H 9.235054 8.464909 10.355016 9.672265 10.556918 43 H 2.934248 4.309067 4.265954 5.311103 5.296443 44 H 9.730947 8.148917 10.445529 8.983915 10.106337 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250139 3.316145 0.000000 34 H 9.856615 2.586999 1.779317 0.000000 35 H 8.208813 3.061827 4.260695 4.715315 0.000000 36 H 9.947948 2.505961 4.735146 4.531408 1.776324 37 H 9.061607 2.488038 4.899693 4.856964 1.774671 38 H 8.570440 4.032744 2.550152 3.470676 3.470066 39 H 10.370783 4.283731 4.506146 4.628508 3.475043 40 H 13.874472 4.519463 6.127198 4.670323 6.485318 41 H 12.857264 5.782257 6.574380 6.174249 5.530610 42 H 11.835424 4.719742 3.649636 2.548350 6.702733 43 H 6.631410 5.175814 4.582208 5.222793 5.926080 44 H 11.089790 6.855887 4.776306 5.183149 7.044046 45 H 4.584501 6.847604 5.920701 7.007354 6.632530 46 H 4.601720 5.549496 4.321303 5.839612 3.811117 47 H 2.670963 8.961079 7.676627 9.038008 8.127308 48 H 2.672964 8.032904 6.545592 8.189657 6.060261 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812267 0.000000 39 H 3.088299 4.639656 2.414609 0.000000 40 H 5.007027 6.211945 6.009323 4.953640 0.000000 41 H 4.482190 6.253617 4.750751 2.505188 4.301125 42 H 6.199943 7.012995 4.499764 5.237892 4.202580 43 H 6.851013 5.680482 6.555427 8.257255 9.353651 44 H 7.085198 8.241496 3.659496 4.497563 6.696779 45 H 7.966022 6.713527 7.401182 9.220216 11.194670 46 H 5.503672 4.984917 4.189139 5.838895 9.392133 47 H 9.694882 8.521760 8.734314 10.631878 13.275107 48 H 7.812999 7.251683 6.267122 7.895849 11.816506 41 42 43 44 45 41 H 0.000000 42 H 6.004477 0.000000 43 H 10.426353 7.552414 0.000000 44 H 5.442951 4.163520 9.270923 0.000000 45 H 11.588509 9.305968 2.292156 10.230886 0.000000 46 H 8.328693 7.862791 4.770701 7.345284 4.296478 47 H 13.103763 11.198906 4.726707 11.402245 2.462742 48 H 10.348070 10.056313 6.330310 8.923080 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631488 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4994172734 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450688762 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2810 2463. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000372 -0.000001285 -0.000000562 2 9 0.000000183 -0.000000211 0.000000305 3 9 -0.000000293 0.000000891 0.000000764 4 8 -0.000000250 0.000000362 0.000000175 5 7 0.000000181 -0.000000144 0.000000818 6 7 -0.000000014 -0.000000519 -0.000000450 7 7 0.000000421 0.000000505 0.000001241 8 7 0.000000693 0.000000394 0.000001719 9 7 -0.000000196 -0.000000236 -0.000000961 10 6 -0.000000062 0.000000192 0.000000196 11 6 -0.000000017 -0.000000078 -0.000000250 12 6 0.000000236 -0.000000170 0.000000379 13 6 -0.000000059 0.000000336 0.000000354 14 6 -0.000000330 0.000000329 -0.000000472 15 6 -0.000000011 0.000000197 -0.000000447 16 6 0.000000085 0.000000179 0.000000326 17 6 -0.000000240 0.000000710 0.000000440 18 6 0.000000133 -0.000000675 -0.000000666 19 6 -0.000000082 0.000000337 0.000000491 20 6 -0.000000310 0.000000914 0.000000563 21 6 0.000000267 -0.000000193 0.000000995 22 6 0.000000126 -0.000000415 -0.000000634 23 6 -0.000000183 0.000000706 0.000000714 24 6 0.000000034 -0.000000496 -0.000000723 25 6 -0.000000162 -0.000000093 0.000001020 26 6 0.000000210 -0.000000685 -0.000000939 27 6 -0.000000085 -0.000000076 -0.000000582 28 6 0.000000071 -0.000000687 -0.000001048 29 6 -0.000000163 -0.000000009 -0.000000604 30 6 -0.000000107 -0.000000367 -0.000000782 31 6 -0.000000113 -0.000000216 -0.000000883 32 1 0.000000029 -0.000000202 -0.000000307 33 1 0.000000208 -0.000000269 0.000000328 34 1 0.000000317 -0.000000381 0.000000355 35 1 -0.000000375 0.000000441 -0.000000545 36 1 -0.000000380 0.000000481 -0.000000423 37 1 -0.000000335 0.000000167 -0.000000871 38 1 -0.000000078 0.000000390 0.000000458 39 1 -0.000000337 0.000000866 0.000000408 40 1 0.000000072 0.000000189 0.000000574 41 1 -0.000000459 0.000001200 0.000000677 42 1 0.000000482 -0.000000329 0.000001065 43 1 0.000000399 -0.000001041 -0.000000726 44 1 0.000000172 0.000000524 0.000001593 45 1 0.000000267 -0.000001010 -0.000000984 46 1 -0.000000181 0.000000135 -0.000000437 47 1 0.000000152 -0.000000898 -0.000001115 48 1 -0.000000287 0.000000242 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001719 RMS 0.000000552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000060 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= -9.55D-12 DEPred=-2.88D-11 R= 3.31D-01 Trust test= 3.31D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.01577308D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Quartic linear search produced a step of -0.38906. Iteration 1 RMS(Cart)= 0.00001204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 -0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 -0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 -0.00000 0.00000 -0.00000 1.84522 R7 2.55197 0.00000 -0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 -0.00000 0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 -0.00000 -0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 -0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 -0.00000 -0.00000 -0.00000 2.19793 R16 2.94198 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 -0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 -0.00000 0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 -0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 -0.00000 0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 -0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 -0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 -0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 -0.00000 0.00000 -0.00000 2.63583 R25 2.63762 0.00000 -0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 -0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 -0.00000 0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 -0.00000 0.00000 -0.00000 2.62987 R31 2.04930 0.00000 -0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 -0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 0.00000 -0.00000 0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 -0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 -0.00000 0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 -0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 0.00000 2.05023 R47 2.65094 -0.00000 -0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 -0.00000 0.00000 0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 -0.00000 0.00000 0.00000 2.05109 R51 2.70102 -0.00000 -0.00000 0.00000 -0.00000 2.70102 A1 1.56037 -0.00000 -0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 -0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 -0.00000 0.00000 -0.00000 1.95712 A7 1.78977 0.00000 -0.00000 0.00000 0.00000 1.78977 A8 1.78944 0.00000 0.00000 -0.00000 0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 -0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 -0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 -0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 0.00000 1.91769 A15 1.93929 -0.00000 -0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 -0.00000 0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88477 -0.00000 0.00000 -0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 -0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 -0.00000 0.00000 -0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 0.00000 1.95500 A26 1.90753 -0.00000 -0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 -0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 0.00000 1.89956 A34 1.89710 -0.00000 -0.00000 0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 -0.00000 0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 -0.00000 0.00000 0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 0.00000 2.15579 A42 2.13190 -0.00000 -0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 0.00000 2.07270 A47 2.20881 0.00000 -0.00000 0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 -0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 -0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 -0.00000 0.00000 2.12328 A53 2.09242 0.00000 -0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 -0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 -0.00000 0.00000 0.00000 2.14068 A56 2.21432 0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 -0.00000 0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 -0.00000 0.00000 2.11033 A59 2.25076 -0.00000 -0.00000 0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 0.00000 2.06930 A61 2.08622 -0.00000 -0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 -0.00000 0.00000 0.00000 2.12766 A63 2.12618 0.00000 -0.00000 0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 -0.00000 0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 0.00000 2.07634 A66 2.00544 -0.00000 -0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 -0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 -0.00000 0.00000 -0.00000 2.10797 A70 2.09853 0.00000 -0.00000 0.00000 -0.00000 2.09853 A71 2.07660 -0.00000 0.00000 -0.00000 0.00000 2.07661 A72 2.10711 -0.00000 -0.00000 0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 0.00000 -0.00000 0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 -0.00000 0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 0.00000 2.09392 A82 2.09330 -0.00000 -0.00000 0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 -0.00000 0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00001 0.00527 D2 -3.12072 0.00000 0.00000 -0.00000 0.00000 -3.12072 D3 -0.00480 -0.00000 -0.00000 -0.00000 -0.00001 -0.00481 D4 3.12487 -0.00000 -0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 -0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 -0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 -0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 -0.00000 -0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 -0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 -0.00000 -0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 -0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 0.00000 -0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 -0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 -0.00000 -0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 -0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 -0.00000 0.00000 0.00000 0.15702 D20 -0.00411 -0.00000 -0.00000 -0.00000 -0.00001 -0.00412 D21 3.12128 -0.00000 -0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D23 -3.12615 0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00322 0.00000 0.00000 0.00000 0.00001 -0.00321 D25 3.13082 -0.00000 -0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 -0.00000 -0.00001 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 -0.00000 0.00000 0.00000 -0.91612 D31 1.23792 0.00000 -0.00000 0.00000 0.00000 1.23793 D32 -2.99483 0.00000 -0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 -0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 -0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 -0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 -0.00000 0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 -0.00000 0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 -0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 -0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 -0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 -0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 0.00000 -0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 -0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 -0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 -0.00000 0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 -0.00000 0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 -0.00000 0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 -0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 -0.00000 0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 -0.00000 0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 -0.00000 0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 -0.00000 0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 -0.00000 0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00001 0.00001 1.88658 D64 -1.23761 0.00000 -0.00000 0.00000 -0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00001 0.00001 -2.23445 D66 0.92455 -0.00000 -0.00000 0.00000 -0.00000 0.92454 D67 -0.14732 0.00000 0.00000 0.00001 0.00001 -0.14731 D68 3.01169 -0.00000 -0.00000 0.00000 -0.00000 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12959 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 -0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 -0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 -0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 -0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 -0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 -0.00000 0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 -0.00000 0.00000 0.00000 3.13659 D78 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 -0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 -0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00001 0.00368 D86 -3.12476 0.00000 0.00000 -0.00000 0.00000 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00027 -0.00000 0.00000 -0.00000 0.00000 0.00027 D89 -2.95825 0.00000 0.00003 -0.00001 0.00002 -2.95823 D90 0.18620 0.00000 0.00003 -0.00001 0.00002 0.18622 D91 0.20050 0.00000 0.00003 -0.00001 0.00002 0.20053 D92 -2.93823 0.00000 0.00003 -0.00001 0.00002 -2.93821 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 -0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 -0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 -0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 -0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 -0.00000 0.00000 -3.11829 D105 3.13128 -0.00000 -0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 -0.00000 0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 -0.00000 0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 -0.00000 0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 -0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 0.00000 -0.00000 0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 -0.00000 0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 -0.00000 0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 -0.00000 0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 -0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.892571D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666349 2.622482 2 9 0 -3.555398 -0.966410 1.769296 3 9 0 -6.962338 -0.892108 -1.447331 4 8 0 -0.771059 0.250107 -1.225936 5 7 0 -2.107288 1.983596 0.748226 6 7 0 1.548477 -1.080828 0.259655 7 7 0 -1.831400 2.689223 -0.369665 8 7 0 -3.692637 3.487776 0.625279 9 7 0 8.589019 0.983225 -1.724633 10 6 0 -1.492579 -0.226753 -0.115883 11 6 0 -0.878226 -1.597556 0.293010 12 6 0 -1.353533 0.788752 1.046294 13 6 0 -2.971504 -0.419543 -0.464816 14 6 0 -0.803506 -2.546900 -0.904050 15 6 0 0.481441 -1.427269 0.908638 16 6 0 -3.932299 -0.775422 0.481626 17 6 0 -3.422678 -0.232978 -1.772409 18 6 0 2.645160 -0.978011 1.082926 19 6 0 -5.275447 -0.939932 0.183827 20 6 0 -4.760322 -0.388429 -2.123520 21 6 0 -3.225108 2.461881 1.316278 22 6 0 2.398285 -1.257586 2.404486 23 6 0 -5.667545 -0.739280 -1.133404 24 6 0 3.930255 -0.573915 0.500099 25 6 0 -2.810315 3.580032 -0.396362 26 6 0 5.129165 -0.655850 1.223953 27 6 0 3.962952 -0.088746 -0.816019 28 6 0 6.328588 -0.255213 0.657058 29 6 0 5.157638 0.313114 -1.393428 30 6 0 6.348407 0.233658 -0.657671 31 6 0 7.583536 0.646732 -1.246548 32 1 0 -1.543337 -2.020638 1.053519 33 1 0 -0.298605 1.051322 1.156145 34 1 0 -1.723739 0.385129 1.987497 35 1 0 -0.125567 -2.143517 -1.657498 36 1 0 -1.792201 -2.676837 -1.352163 37 1 0 -0.433342 -3.525587 -0.587631 38 1 0 -0.968635 1.203506 -1.299700 39 1 0 -2.689897 0.035172 -2.525501 40 1 0 -5.988764 -1.212168 0.953029 41 1 0 -5.102125 -0.241722 -3.142308 42 1 0 -3.647407 2.040621 2.217583 43 1 0 3.080205 -1.234548 3.243035 44 1 0 -2.879193 4.322344 -1.179252 45 1 0 5.130929 -1.048384 2.236116 46 1 0 3.033766 -0.031056 -1.373132 47 1 0 7.253811 -0.322619 1.220370 48 1 0 5.177849 0.690782 -2.410791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442748 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559714 4.266599 6.299651 0.000000 5 N 4.998822 3.441241 6.054887 2.947509 0.000000 6 N 2.562494 5.323687 8.682361 3.059186 4.795207 7 N 5.880291 4.572851 6.349317 2.794067 1.350446 8 N 7.090420 4.600803 5.845515 4.737628 2.188837 9 N 9.348665 12.786535 15.666476 9.401980 11.023918 10 C 3.819916 2.890711 5.668661 1.407197 2.451569 11 C 2.841854 3.121701 6.367328 2.394272 3.813458 12 C 3.595662 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149414 6.400368 2.815654 4.995524 15 C 1.750866 4.153214 7.826036 2.989775 4.285003 16 C 5.223335 1.355221 3.593832 3.736430 3.318722 17 C 6.226161 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935472 4.302287 5.609715 19 C 6.538956 2.339440 2.347033 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138550 4.572966 21 C 5.876640 3.473829 5.731812 4.168591 1.341998 22 C 1.713969 5.994546 10.128738 5.049539 5.792119 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602625 11.069883 5.075486 6.561582 25 C 7.021418 5.090712 6.192242 3.991887 2.086369 26 C 4.708572 8.707208 12.385315 6.452547 7.717463 27 C 4.964609 7.998733 10.972963 4.763792 6.602218 28 C 6.082430 9.971763 13.471556 7.362473 8.728379 29 C 6.284087 9.357189 12.179872 5.931397 7.756052 30 C 6.762601 10.267214 13.381586 7.142128 8.748578 31 C 8.187967 11.652184 14.628424 8.364030 9.983907 32 H 2.799622 2.381622 6.073995 3.308868 4.055260 33 H 3.260597 3.879935 7.413525 2.557238 2.075300 34 H 3.274416 2.286754 6.393145 3.354398 2.058640 35 H 4.394226 4.989212 6.953534 2.516414 5.171826 36 H 4.824112 3.972145 5.470342 3.102525 5.121577 37 H 3.893252 4.674583 7.092397 3.844132 5.910813 38 H 5.154298 4.562742 6.351211 0.976446 2.469631 39 H 6.420030 4.494167 4.502894 2.327446 3.853969 40 H 6.955487 2.578363 2.609984 5.840426 5.031968 41 H 8.335922 5.200134 2.599296 4.761566 5.390487 42 H 5.764212 3.041655 5.746413 4.830853 2.129372 43 H 2.451573 6.802575 11.089160 6.083432 6.594741 44 H 7.967116 6.092791 6.628307 4.585796 3.127419 45 H 4.443003 8.699248 12.642758 6.964578 7.987397 46 H 4.885012 7.359811 10.033395 3.818038 5.915186 47 H 6.789381 10.842268 14.475491 8.408981 9.652550 48 H 7.107215 9.822882 12.280795 6.081742 8.045121 6 7 8 9 10 6 N 0.000000 7 N 5.102244 0.000000 8 N 6.962406 2.256502 0.000000 9 N 7.600457 10.645727 12.752801 0.000000 10 C 3.180958 2.946544 4.380331 10.280601 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540592 2.417661 3.596303 10.323284 1.549594 13 C 4.625190 3.312599 4.120131 11.713266 1.531712 14 C 3.005894 5.362753 6.863180 10.067505 2.545410 15 C 1.296058 4.891707 6.454525 8.858748 2.527378 16 C 5.493764 4.140318 4.272345 12.835256 2.571047 17 C 5.436959 3.610971 4.434613 12.073206 2.543502 18 C 1.375158 5.966424 7.766619 6.859905 4.372919 19 C 6.825800 5.033744 4.722793 14.126718 3.861158 20 C 6.779371 4.596360 4.870402 13.425552 3.838605 21 C 6.037743 2.199207 1.322319 12.288497 3.504496 22 C 2.313810 6.415875 7.923596 7.771490 4.749073 23 C 7.357190 5.201340 4.986104 14.372411 4.327629 24 C 2.446966 6.678415 8.638373 5.392421 5.468737 25 C 6.415063 1.323830 1.353053 11.766585 4.038156 26 C 3.732533 7.885340 9.764847 4.832320 6.769548 27 C 2.823295 6.441340 8.571866 4.834790 5.502005 28 C 4.867138 8.735518 10.697473 3.509378 7.859320 29 C 4.207351 7.452559 9.616705 3.511854 6.793303 30 C 5.060503 8.545291 10.632865 2.592412 7.873155 31 C 6.455621 9.673764 11.778257 1.163095 9.187886 32 H 3.327578 4.928613 5.928365 10.927303 2.141985 33 H 2.959977 2.712983 4.211601 9.343092 2.162661 34 H 3.980184 3.297977 3.919007 10.976822 2.202735 35 H 2.758117 5.284293 7.046029 9.258782 2.814122 36 H 4.037986 5.455404 6.747177 11.013832 2.760629 37 H 3.259194 6.373848 7.828245 10.150131 3.496690 38 H 3.739735 1.953634 4.042725 9.569631 1.929140 39 H 5.192915 3.525426 4.780521 11.346988 2.703412 40 H 7.570206 5.852695 5.241096 14.983370 4.725388 41 H 7.517178 5.193807 5.485484 13.818745 4.710446 42 H 6.369783 3.226828 2.152147 12.899197 3.902477 43 H 3.357138 7.250617 8.661662 7.742305 5.762667 44 H 7.132249 2.102471 2.148144 11.956882 4.873165 45 H 4.091628 8.320687 10.051212 5.636786 7.076570 46 H 2.444197 5.663631 7.849862 5.658016 4.701785 47 H 5.835125 9.702601 11.605945 3.487271 8.848395 48 H 4.841717 7.568985 9.783987 3.491764 7.113585 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880422 3.850288 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853256 4.482002 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371766 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822767 20 C 4.729934 4.799968 2.439699 4.669314 6.144042 21 C 4.799370 2.524884 3.396942 5.990150 5.387964 22 C 3.912727 4.484230 6.145718 4.781234 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483941 6.970593 5.317216 3.576232 25 C 5.569166 3.463338 4.003406 6.467173 6.132841 26 C 6.151602 6.644080 8.278202 6.580353 4.721848 27 C 5.190709 5.701160 6.951220 5.363710 4.109380 28 C 7.339795 7.762497 9.368956 7.652166 5.968764 29 C 6.551823 6.969492 8.214746 6.629812 5.495021 30 C 7.515408 7.907686 9.344764 7.677373 6.295498 31 C 8.888671 9.227594 10.637524 8.981038 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176904 2.610200 34 H 2.741755 1.088957 2.866750 4.219558 3.051482 35 H 2.160799 4.173320 3.534676 1.090872 2.732494 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774831 3.728331 39 H 3.727192 3.887348 2.128965 3.585341 4.897901 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610795 5.714737 3.426387 5.366729 6.999421 42 H 4.960714 2.863731 3.701961 6.235200 5.548602 43 H 4.950110 5.345787 7.143919 5.831277 3.498589 44 H 6.420019 4.446005 4.796293 7.181276 6.979341 45 H 6.339337 6.843902 8.563872 6.879223 4.850102 46 H 4.531405 5.076820 6.085987 4.612392 3.697330 47 H 8.283446 8.680542 10.363702 8.624438 6.868946 48 H 7.015916 7.390533 8.451721 6.966308 6.128703 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747346 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417146 4.103814 6.807889 4.130214 4.723702 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703646 1.467805 9.218403 9.079862 25 C 4.582541 4.099699 7.261285 5.181078 4.747028 26 C 9.092605 9.071440 2.508776 10.460331 10.444091 27 C 8.030591 7.448693 2.476563 9.331250 8.825807 28 C 10.275563 10.049379 3.777757 11.633848 11.432991 29 C 9.344928 8.606025 3.756578 10.625776 9.969509 30 C 10.392745 9.845532 4.267535 11.713215 11.222279 31 C 11.731306 11.053830 5.696823 13.035218 12.418190 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576214 5.447885 5.721538 34 H 2.914149 4.171972 4.665156 4.198053 5.169109 35 H 4.575887 3.812389 4.067586 5.600032 4.977796 36 H 3.399733 2.967745 5.339086 4.184389 3.826427 37 H 4.577054 4.602294 4.331059 5.543171 5.560888 38 H 3.984041 2.882580 4.847209 5.034264 4.194023 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320362 4.597803 7.070784 3.958582 5.097454 43 H 7.550588 8.273168 2.218366 8.902947 9.538851 44 H 5.463951 4.625815 7.983088 5.940671 5.159619 45 H 9.235521 9.481422 2.741140 10.607371 10.829534 46 H 7.247087 6.471930 2.660819 8.502541 7.838278 47 H 11.219617 11.088380 4.657048 12.587208 12.470979 48 H 9.670089 8.673519 4.626602 10.893240 10.000723 21 22 23 24 25 21 C 0.000000 22 C 6.829434 0.000000 23 C 4.713159 8.822863 0.000000 24 C 7.815460 2.537919 9.737219 0.000000 25 C 2.086972 7.640472 5.231008 7.968324 0.000000 26 C 8.917546 3.035367 11.051382 1.402877 9.143492 27 C 7.919633 3.766435 9.657660 1.403077 7.714479 28 C 9.954410 4.416508 12.138669 2.424502 9.966863 29 C 9.068083 4.950281 10.879326 2.424609 8.669208 30 C 10.025649 5.215753 12.064660 2.800011 9.754419 31 C 11.255648 6.621428 13.323850 4.229328 10.833245 32 H 4.794828 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763326 6.105228 4.577668 3.887588 34 H 2.649064 4.456846 5.153438 5.924506 4.131686 35 H 6.297633 4.863581 5.741087 4.854747 6.446499 36 H 5.964916 5.804038 4.338235 6.371786 6.410812 37 H 6.875216 4.702627 5.954684 5.379266 7.495092 38 H 3.676754 5.578003 5.087419 5.513403 3.139376 39 H 4.575438 7.201777 3.376996 7.304221 4.136878 40 H 4.611765 8.511837 2.163332 9.949846 5.906654 41 H 5.541810 9.383766 2.145451 9.744812 5.234350 42 H 1.080808 6.889376 4.799783 8.197958 3.146937 43 H 7.558634 1.081069 9.793959 2.946646 8.433482 44 H 3.131877 8.475292 5.779018 8.553487 1.081059 45 H 9.109962 2.745808 11.316194 2.163446 9.561147 46 H 7.254045 4.022265 8.733377 2.146481 6.938827 47 H 10.842987 5.084528 13.140597 3.409980 10.914721 48 H 9.361491 5.891436 11.013599 3.410165 8.730203 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812780 6.127528 8.077197 7.505798 8.383891 33 H 5.690318 4.832189 6.773168 6.067607 6.938391 34 H 6.973444 6.357886 8.186580 7.667411 8.495846 35 H 6.174798 4.652544 7.111891 5.832412 6.968713 36 H 7.656766 6.333044 8.709101 7.565829 8.673107 37 H 6.516035 5.584929 7.613691 6.829640 7.754285 38 H 6.856325 5.120977 7.694558 6.191349 7.408907 39 H 8.699060 6.870086 9.567972 7.933640 9.231420 40 H 11.135135 10.169968 12.358015 11.492372 12.525596 41 H 11.131713 9.360056 12.045604 10.422532 11.726640 42 H 9.235068 8.464899 10.355027 9.672254 10.556917 43 H 2.934250 4.309064 4.265955 5.311099 5.296441 44 H 9.730961 8.148902 10.445540 8.983899 10.106335 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250137 3.316147 0.000000 34 H 9.856614 2.587002 1.779317 0.000000 35 H 8.208815 3.061826 4.260695 4.715315 0.000000 36 H 9.947949 2.505960 4.735146 4.531408 1.776324 37 H 9.061608 2.488038 4.899694 4.856966 1.774671 38 H 8.570440 4.032745 2.550152 3.470676 3.470064 39 H 10.370783 4.283730 4.506146 4.628508 3.475040 40 H 13.874472 4.519463 6.127198 4.670323 6.485317 41 H 12.857265 5.782256 6.574380 6.174248 5.530607 42 H 11.835422 4.719744 3.649636 2.548351 6.702732 43 H 6.631407 5.175814 4.582212 5.222797 5.926080 44 H 11.089786 6.855888 4.776306 5.183149 7.044042 45 H 4.584501 6.847601 5.920721 7.007371 6.632519 46 H 4.601719 5.549499 4.321282 5.839597 3.811134 47 H 2.670963 8.961077 7.676641 9.038019 8.127301 48 H 2.672963 8.032906 6.545576 8.189645 6.060274 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967124 4.812266 0.000000 39 H 3.088296 4.639654 2.414609 0.000000 40 H 5.007026 6.211945 6.009323 4.953640 0.000000 41 H 4.482187 6.253614 4.750751 2.505188 4.301126 42 H 6.199943 7.012996 4.499763 5.237890 4.202580 43 H 6.851013 5.680482 6.555429 8.257256 9.353652 44 H 7.085195 8.241494 3.659493 4.497562 6.696781 45 H 7.966011 6.713509 7.401195 9.220218 11.194673 46 H 5.503685 4.984937 4.189123 5.838892 9.392130 47 H 9.694874 8.521748 8.734324 10.631880 13.275110 48 H 7.813011 7.251699 6.267110 7.895847 11.816503 41 42 43 44 45 41 H 0.000000 42 H 6.004476 0.000000 43 H 10.426353 7.552420 0.000000 44 H 5.442952 4.163520 9.270927 0.000000 45 H 11.588510 9.305992 2.292164 10.230910 0.000000 46 H 8.328691 7.862771 4.770697 7.345255 4.296478 47 H 13.103765 11.198924 4.726709 11.402264 2.462742 48 H 10.348070 10.056294 6.330305 8.923052 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4990885752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4447401952 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000161 -0.000000474 -0.000000532 2 9 0.000000193 -0.000000203 0.000000221 3 9 -0.000000314 0.000000892 0.000000767 4 8 -0.000000115 0.000000401 0.000000229 5 7 0.000000243 0.000000024 0.000000811 6 7 -0.000000210 -0.000000093 -0.000000426 7 7 0.000000005 0.000000034 0.000000923 8 7 0.000000147 -0.000000043 0.000001360 9 7 -0.000000210 -0.000000224 -0.000000940 10 6 -0.000000069 0.000000126 0.000000165 11 6 -0.000000041 -0.000000004 -0.000000202 12 6 0.000000253 -0.000000214 0.000000430 13 6 -0.000000172 0.000000320 0.000000347 14 6 -0.000000313 0.000000278 -0.000000561 15 6 0.000000133 -0.000000540 -0.000000547 16 6 0.000000108 0.000000182 0.000000344 17 6 -0.000000214 0.000000707 0.000000523 18 6 0.000000098 -0.000000400 -0.000000671 19 6 -0.000000014 0.000000330 0.000000563 20 6 -0.000000289 0.000000922 0.000000560 21 6 0.000000535 -0.000000127 0.000001225 22 6 0.000000302 -0.000001051 -0.000000634 23 6 -0.000000217 0.000000705 0.000000657 24 6 0.000000049 -0.000000394 -0.000000700 25 6 0.000000501 0.000000507 0.000001484 26 6 0.000000135 -0.000000756 -0.000000893 27 6 -0.000000125 -0.000000073 -0.000000574 28 6 0.000000089 -0.000000660 -0.000000909 29 6 -0.000000217 -0.000000056 -0.000000692 30 6 -0.000000123 -0.000000337 -0.000000811 31 6 0.000000036 -0.000000208 -0.000000982 32 1 0.000000025 -0.000000140 -0.000000310 33 1 0.000000245 -0.000000310 0.000000340 34 1 0.000000339 -0.000000398 0.000000344 35 1 -0.000000404 0.000000415 -0.000000523 36 1 -0.000000371 0.000000469 -0.000000435 37 1 -0.000000342 0.000000179 -0.000000858 38 1 -0.000000074 0.000000391 0.000000459 39 1 -0.000000371 0.000000854 0.000000412 40 1 0.000000046 0.000000187 0.000000559 41 1 -0.000000470 0.000001202 0.000000674 42 1 0.000000484 -0.000000310 0.000001067 43 1 0.000000422 -0.000001112 -0.000000726 44 1 0.000000152 0.000000529 0.000001551 45 1 0.000000251 -0.000000985 -0.000000989 46 1 -0.000000184 0.000000103 -0.000000434 47 1 0.000000178 -0.000000871 -0.000001107 48 1 -0.000000271 0.000000223 -0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001551 RMS 0.000000544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000039 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= -3.73D-11 DEPred=-1.89D-11 R= 1.97D+00 Trust test= 1.97D+00 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-3.27021901D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 -0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 -0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00001 -0.00001 0.00526 D2 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00481 0.00000 0.00000 0.00001 0.00001 -0.00480 D4 3.12487 0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01687 0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 -0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 -0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00001 0.00001 -0.00411 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 -0.00000 0.00000 -0.00001 -0.00001 -0.00322 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00001 0.00001 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 -0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00001 -0.00001 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23445 -0.00000 0.00000 -0.00001 -0.00001 -2.23446 D66 0.92454 0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14731 -0.00000 0.00000 -0.00001 -0.00001 -0.14732 D68 3.01168 0.00000 0.00000 0.00000 0.00000 3.01168 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00001 -0.00001 0.00368 D86 -3.12476 -0.00000 0.00000 -0.00000 -0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D89 -2.95823 -0.00000 0.00000 -0.00002 -0.00002 -2.95825 D90 0.18622 -0.00000 0.00000 -0.00002 -0.00002 0.18620 D91 0.20053 -0.00000 0.00000 -0.00002 -0.00002 0.20050 D92 -2.93821 -0.00000 0.00000 -0.00002 -0.00002 -2.93823 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00000 -0.00000 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11829 -0.00000 0.00000 -0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 -0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.559861D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748105 -1.666339 2.622481 2 9 0 -3.555399 -0.966417 1.769291 3 9 0 -6.962337 -0.892104 -1.447338 4 8 0 -0.771057 0.250110 -1.225933 5 7 0 -2.107290 1.983592 0.748233 6 7 0 1.548476 -1.080828 0.259654 7 7 0 -1.831404 2.689222 -0.369657 8 7 0 -3.692638 3.487773 0.625292 9 7 0 8.589021 0.983215 -1.724639 10 6 0 -1.492579 -0.226753 -0.115883 11 6 0 -0.878226 -1.597557 0.293008 12 6 0 -1.353534 0.788749 1.046298 13 6 0 -2.971504 -0.419542 -0.464818 14 6 0 -0.803505 -2.546899 -0.904054 15 6 0 0.481441 -1.427270 0.908636 16 6 0 -3.932299 -0.775424 0.481622 17 6 0 -3.422677 -0.232972 -1.772411 18 6 0 2.645159 -0.978008 1.082925 19 6 0 -5.275447 -0.939933 0.183822 20 6 0 -4.760320 -0.388422 -2.123523 21 6 0 -3.225108 2.461876 1.316289 22 6 0 2.398283 -1.257583 2.404486 23 6 0 -5.667544 -0.739277 -1.133409 24 6 0 3.930254 -0.573913 0.500098 25 6 0 -2.810316 3.580033 -0.396347 26 6 0 5.129161 -0.655826 1.223960 27 6 0 3.962956 -0.088769 -0.816029 28 6 0 6.328585 -0.255192 0.657065 29 6 0 5.157642 0.313088 -1.393439 30 6 0 6.348408 0.233653 -0.657675 31 6 0 7.583537 0.646725 -1.246552 32 1 0 -1.543336 -2.020640 1.053516 33 1 0 -0.298606 1.051318 1.156150 34 1 0 -1.723740 0.385122 1.987499 35 1 0 -0.125567 -2.143515 -1.657501 36 1 0 -1.792200 -2.676836 -1.352167 37 1 0 -0.433341 -3.525586 -0.587636 38 1 0 -0.968634 1.203509 -1.299696 39 1 0 -2.689895 0.035181 -2.525501 40 1 0 -5.988764 -1.212172 0.953022 41 1 0 -5.102123 -0.241711 -3.142311 42 1 0 -3.647407 2.040614 2.217592 43 1 0 3.080202 -1.234545 3.243035 44 1 0 -2.879195 4.322349 -1.179235 45 1 0 5.130923 -1.048339 2.236132 46 1 0 3.033773 -0.031096 -1.373148 47 1 0 7.253804 -0.322580 1.220383 48 1 0 5.177856 0.690736 -2.410810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442744 0.000000 3 F 8.752930 4.686091 0.000000 4 O 4.559707 4.266599 6.299652 0.000000 5 N 4.998809 3.441240 6.054886 2.947510 0.000000 6 N 2.562493 5.323686 8.682361 3.059183 4.795207 7 N 5.880278 4.572849 6.349312 2.794067 1.350446 8 N 7.090405 4.600802 5.845515 4.737630 2.188837 9 N 9.348666 12.786537 15.666475 9.401979 11.023925 10 C 3.819910 2.890710 5.668661 1.407197 2.451569 11 C 2.841853 3.121699 6.367329 2.394272 3.813457 12 C 3.595650 2.907152 6.364130 2.406750 1.443829 13 C 4.992135 2.373025 4.137077 2.422745 2.827262 14 C 3.952130 4.149411 6.400369 2.815656 4.995524 15 C 1.750865 4.153214 7.826036 2.989773 4.285001 16 C 5.223331 1.355221 3.593833 3.736430 3.318721 17 C 6.226158 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238441 9.935471 4.302283 5.609712 19 C 6.538953 2.339440 2.347034 4.867560 4.347733 20 C 7.382437 4.115813 2.357923 4.138551 4.572964 21 C 5.876625 3.473830 5.731814 4.168593 1.341998 22 C 1.713969 5.994545 10.128738 5.049534 5.792113 23 C 7.491776 3.597001 1.341043 4.996302 4.861070 24 C 3.977937 7.602625 11.069883 5.075483 6.561581 25 C 7.021404 5.090712 6.192243 3.991889 2.086369 26 C 4.708572 8.707206 12.385313 6.452540 7.717452 27 C 4.964610 7.998737 10.972963 4.763795 6.602233 28 C 6.082430 9.971761 13.471554 7.362468 8.728371 29 C 6.284088 9.357194 12.179872 5.931400 7.756068 30 C 6.762602 10.267215 13.381585 7.142127 8.748582 31 C 8.187968 11.652186 14.628423 8.364029 9.983913 32 H 2.799623 2.381620 6.073996 3.308868 4.055258 33 H 3.260582 3.879935 7.413525 2.557238 2.075300 34 H 3.274403 2.286754 6.393145 3.354398 2.058640 35 H 4.394229 4.989210 6.953533 2.516416 5.171828 36 H 4.824115 3.972141 5.470342 3.102528 5.121578 37 H 3.893259 4.674580 7.092398 3.844133 5.910812 38 H 5.154289 4.562742 6.351210 0.976446 2.469632 39 H 6.420026 4.494167 4.502894 2.327447 3.853969 40 H 6.955485 2.578363 2.609984 5.840426 5.031967 41 H 8.335920 5.200134 2.599297 4.761567 5.390486 42 H 5.764197 3.041656 5.746417 4.830855 2.129372 43 H 2.451573 6.802574 11.089160 6.083427 6.594735 44 H 7.967103 6.092791 6.628306 4.585799 3.127419 45 H 4.443003 8.699243 12.642756 6.964570 7.987376 46 H 4.885013 7.359818 10.033397 3.818047 5.915214 47 H 6.789381 10.842265 14.475489 8.408974 9.652536 48 H 7.107216 9.822888 12.280796 6.081748 8.045147 6 7 8 9 10 6 N 0.000000 7 N 5.102244 0.000000 8 N 6.962406 2.256502 0.000000 9 N 7.600457 10.645735 12.752809 0.000000 10 C 3.180957 2.946543 4.380332 10.280602 0.000000 11 C 2.481331 4.441187 5.821676 10.017986 1.556831 12 C 3.540591 2.417661 3.596303 10.323289 1.549594 13 C 4.625190 3.312597 4.120132 11.713266 1.531712 14 C 3.005894 5.362753 6.863182 10.067503 2.545411 15 C 1.296058 4.891706 6.454523 8.858749 2.527377 16 C 5.493763 4.140315 4.272345 12.835258 2.571047 17 C 5.436958 3.610968 4.434614 12.073205 2.543502 18 C 1.375158 5.966422 7.766615 6.859906 4.372917 19 C 6.825799 5.033740 4.722792 14.126719 3.861158 20 C 6.779371 4.596356 4.870402 13.425550 3.838605 21 C 6.037743 2.199207 1.322319 12.288503 3.504497 22 C 2.313810 6.415870 7.923589 7.771491 4.749071 23 C 7.357189 5.201336 4.986104 14.372410 4.327629 24 C 2.446966 6.678415 8.638372 5.392421 5.468736 25 C 6.415063 1.323830 1.353053 11.766593 4.038157 26 C 3.732535 7.885329 9.764833 4.832320 6.769544 27 C 2.823293 6.441357 8.571883 4.834791 5.502009 28 C 4.867140 8.735511 10.697463 3.509378 7.859317 29 C 4.207350 7.452577 9.616724 3.511855 6.793307 30 C 5.060503 8.545296 10.632869 2.592412 7.873156 31 C 6.455622 9.673771 11.778264 1.163095 9.187887 32 H 3.327577 4.928611 5.928363 10.927303 2.141985 33 H 2.959977 2.712984 4.211601 9.343098 2.162661 34 H 3.980184 3.297977 3.919007 10.976827 2.202735 35 H 2.758117 5.284295 7.046031 9.258779 2.814123 36 H 4.037986 5.455405 6.747179 11.013830 2.760630 37 H 3.259194 6.373848 7.828246 10.150127 3.496690 38 H 3.739734 1.953634 4.042727 9.569632 1.929140 39 H 5.192914 3.525423 4.780522 11.346986 2.703412 40 H 7.570205 5.852692 5.241096 14.983371 4.725388 41 H 7.517177 5.193803 5.485484 13.818743 4.710446 42 H 6.369782 3.226828 2.152147 12.899203 3.902479 43 H 3.357138 7.250611 8.661654 7.742308 5.762665 44 H 7.132250 2.102471 2.148145 11.956891 4.873166 45 H 4.091631 8.320666 10.051186 5.636786 7.076563 46 H 2.444194 5.663662 7.849893 5.658017 4.701793 47 H 5.835127 9.702586 11.605927 3.487271 8.848391 48 H 4.841716 7.569014 9.784018 3.491765 7.113591 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529638 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549969 3.642854 1.395766 3.601162 4.884311 18 C 3.663611 4.371764 5.852717 4.278176 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729935 4.799967 2.439699 4.669316 6.144042 21 C 4.799370 2.524884 3.396943 5.990151 5.387962 22 C 3.912726 4.484225 6.145716 4.781236 2.437343 23 C 5.070393 5.069188 2.796047 5.194129 6.515620 24 C 4.920591 5.483940 6.970593 5.317217 3.576232 25 C 5.569167 3.463338 4.003407 6.467176 6.132840 26 C 6.151603 6.644072 8.278199 6.580359 4.721849 27 C 5.190707 5.701172 6.951222 5.363702 4.109380 28 C 7.339796 7.762491 9.368953 7.652171 5.968765 29 C 6.551821 6.969504 8.214749 6.629804 5.495021 30 C 7.515408 7.907690 9.344764 7.677371 6.295498 31 C 8.888671 9.227598 10.637524 8.981036 7.706235 32 H 1.095328 2.815802 2.628406 2.157864 2.114900 33 H 2.845612 1.092650 3.454757 4.176904 2.610198 34 H 2.741753 1.088957 2.866750 4.219557 3.051481 35 H 2.160799 4.173320 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704251 4.013087 1.093147 2.734701 38 H 3.223484 2.413268 2.709761 3.774833 3.728330 39 H 3.727193 3.887348 2.128965 3.585345 4.897901 40 H 5.167373 5.049529 3.426718 5.667199 6.473932 41 H 5.610797 5.714736 3.426387 5.366731 6.999422 42 H 4.960713 2.863730 3.701964 6.235201 5.548600 43 H 4.950110 5.345782 7.143917 5.831278 3.498589 44 H 6.420020 4.446006 4.796294 7.181280 6.979340 45 H 6.339340 6.843886 8.563868 6.879235 4.850105 46 H 4.531402 5.076842 6.085992 4.612376 3.697329 47 H 8.283448 8.680532 10.363698 8.624446 6.868947 48 H 7.015913 7.390552 8.451726 6.966296 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747344 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417148 4.103816 6.807885 4.130215 4.723704 22 C 6.633713 7.237393 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606402 1.388920 1.387978 24 C 7.865157 7.703644 1.467805 9.218402 9.079861 25 C 4.582541 4.099701 7.261281 5.181078 4.747029 26 C 9.092603 9.071437 2.508776 10.460329 10.444088 27 C 8.030594 7.448693 2.476563 9.331252 8.825807 28 C 10.275561 10.049376 3.777757 11.633847 11.432989 29 C 9.344931 8.606025 3.756578 10.625778 9.969509 30 C 10.392745 9.845530 4.267536 11.713216 11.222278 31 C 11.731307 11.053829 5.696824 13.035219 12.418189 32 H 2.754045 3.835823 4.316415 3.981576 4.806942 33 H 4.122584 4.470535 3.576210 5.447885 5.721538 34 H 2.914149 4.171972 4.665154 4.198053 5.169109 35 H 4.575885 3.812390 4.067587 5.600031 4.977797 36 H 3.399731 2.967749 5.339086 4.184388 3.826430 37 H 4.577053 4.602296 4.331061 5.543171 5.560890 38 H 3.984041 2.882580 4.847205 5.034264 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151205 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084566 42 H 3.320365 4.597806 7.070780 3.958586 5.097457 43 H 7.550587 8.273167 2.218366 8.902947 9.538850 44 H 5.463951 4.625816 7.983084 5.940670 5.159619 45 H 9.235517 9.481419 2.741141 10.607368 10.829532 46 H 7.247092 6.471932 2.660819 8.502545 7.838279 47 H 11.219614 11.088377 4.657048 12.587205 12.470975 48 H 9.670093 8.673520 4.626602 10.893243 10.000723 21 22 23 24 25 21 C 0.000000 22 C 6.829427 0.000000 23 C 4.713161 8.822863 0.000000 24 C 7.815459 2.537919 9.737219 0.000000 25 C 2.086972 7.640465 5.231009 7.968323 0.000000 26 C 8.917533 3.035366 11.051380 1.402877 9.143478 27 C 7.919648 3.766436 9.657661 1.403077 7.714496 28 C 9.954400 4.416508 12.138668 2.424502 9.966852 29 C 9.068099 4.950283 10.879327 2.424609 8.669226 30 C 10.025653 5.215755 12.064660 2.800012 9.754423 31 C 11.255654 6.621429 13.323849 4.229328 10.833251 32 H 4.794826 4.236005 4.840829 5.688540 5.922405 33 H 3.252650 3.763320 6.105228 4.577668 3.887588 34 H 2.649063 4.456841 5.153438 5.924506 4.131686 35 H 6.297635 4.863582 5.741086 4.854747 6.446503 36 H 5.964918 5.804039 4.338235 6.371786 6.410816 37 H 6.875216 4.702629 5.954685 5.379266 7.495094 38 H 3.676756 5.577998 5.087419 5.513401 3.139379 39 H 4.575440 7.201775 3.376996 7.304219 4.136880 40 H 4.611766 8.511837 2.163332 9.949847 5.906654 41 H 5.541812 9.383764 2.145451 9.744811 5.234351 42 H 1.080808 6.889368 4.799787 8.197956 3.146937 43 H 7.558626 1.081069 9.793958 2.946647 8.433474 44 H 3.131877 8.475285 5.779017 8.553487 1.081059 45 H 9.109938 2.745805 11.316192 2.163446 9.561122 46 H 7.254072 4.022267 8.733379 2.146481 6.938859 47 H 10.842970 5.084527 13.140595 3.409980 10.914703 48 H 9.361517 5.891438 11.013601 3.410166 8.730234 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812781 6.127526 8.077198 7.505797 8.383891 33 H 5.690307 4.832204 6.773161 6.067621 6.938395 34 H 6.973437 6.357897 8.186575 7.667422 8.495850 35 H 6.174804 4.652534 7.111896 5.832403 6.968711 36 H 7.656772 6.333036 8.709106 7.565821 8.673105 37 H 6.516044 5.584917 7.613698 6.829629 7.754283 38 H 6.856316 5.120985 7.694551 6.191356 7.408907 39 H 8.699057 6.870086 9.567969 7.933639 9.231418 40 H 11.135133 10.169971 12.358013 11.492374 12.525596 41 H 11.131711 9.360055 12.045602 10.422530 11.726638 42 H 9.235055 8.464913 10.355017 9.672269 10.556921 43 H 2.934248 4.309068 4.265955 5.311103 5.296443 44 H 9.730947 8.148920 10.445529 8.983919 10.106339 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250143 3.316144 0.000000 34 H 9.856619 2.586999 1.779317 0.000000 35 H 8.208813 3.061827 4.260696 4.715315 0.000000 36 H 9.947947 2.505961 4.735146 4.531407 1.776323 37 H 9.061605 2.488038 4.899693 4.856963 1.774671 38 H 8.570441 4.032744 2.550152 3.470676 3.470066 39 H 10.370781 4.283732 4.506146 4.628508 3.475042 40 H 13.874473 4.519463 6.127197 4.670323 6.485315 41 H 12.857262 5.782258 6.574379 6.174248 5.530608 42 H 11.835427 4.719742 3.649635 2.548350 6.702734 43 H 6.631410 5.175814 4.582206 5.222792 5.926081 44 H 11.089793 6.855888 4.776306 5.183149 7.044047 45 H 4.584501 6.847604 5.920701 7.007356 6.632531 46 H 4.601720 5.549496 4.321309 5.839616 3.811115 47 H 2.670963 8.961079 7.676628 9.038010 8.127309 48 H 2.672964 8.032904 6.545598 8.189662 6.060260 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967127 4.812267 0.000000 39 H 3.088301 4.639657 2.414608 0.000000 40 H 5.007024 6.211944 6.009323 4.953640 0.000000 41 H 4.482191 6.253617 4.750750 2.505188 4.301126 42 H 6.199944 7.012996 4.499765 5.237893 4.202583 43 H 6.851014 5.680484 6.555424 8.257254 9.353653 44 H 7.085199 8.241497 3.659496 4.497563 6.696780 45 H 7.966023 6.713527 7.401181 9.220214 11.194671 46 H 5.503671 4.984914 4.189141 5.838894 9.392134 47 H 9.694882 8.521760 8.734314 10.631877 13.275108 48 H 7.812998 7.251680 6.267124 7.895848 11.816507 41 42 43 44 45 41 H 0.000000 42 H 6.004479 0.000000 43 H 10.426352 7.552412 0.000000 44 H 5.442952 4.163520 9.270920 0.000000 45 H 11.588508 9.305968 2.292157 10.230884 0.000000 46 H 8.328691 7.862796 4.770702 7.345289 4.296478 47 H 13.103762 11.198907 4.726707 11.402245 2.462742 48 H 10.348068 10.056318 6.330310 8.923085 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993524889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450040971 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2853 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000389 -0.000001220 -0.000000509 2 9 0.000000185 -0.000000219 0.000000343 3 9 -0.000000230 0.000000894 0.000000788 4 8 -0.000000215 0.000000339 0.000000149 5 7 0.000000280 -0.000000135 0.000000836 6 7 0.000000154 -0.000000447 -0.000000523 7 7 0.000000387 0.000000483 0.000001157 8 7 0.000000654 0.000000350 0.000001642 9 7 -0.000000155 -0.000000216 -0.000000978 10 6 -0.000000006 0.000000171 0.000000180 11 6 -0.000000055 -0.000000088 -0.000000368 12 6 0.000000175 -0.000000141 0.000000374 13 6 0.000000010 0.000000348 0.000000327 14 6 -0.000000328 0.000000315 -0.000000494 15 6 -0.000000043 0.000000156 -0.000000353 16 6 -0.000000036 0.000000142 0.000000400 17 6 -0.000000307 0.000000716 0.000000353 18 6 0.000000092 -0.000000640 -0.000000610 19 6 -0.000000089 0.000000343 0.000000466 20 6 -0.000000355 0.000000894 0.000000620 21 6 0.000000229 -0.000000150 0.000000989 22 6 0.000000195 -0.000000464 -0.000000665 23 6 -0.000000164 0.000000725 0.000000659 24 6 0.000000038 -0.000000502 -0.000000697 25 6 -0.000000137 -0.000000024 0.000001125 26 6 0.000000138 -0.000000695 -0.000000917 27 6 -0.000000109 -0.000000109 -0.000000562 28 6 0.000000067 -0.000000683 -0.000000998 29 6 -0.000000146 -0.000000014 -0.000000611 30 6 -0.000000058 -0.000000330 -0.000000844 31 6 -0.000000177 -0.000000254 -0.000000862 32 1 -0.000000011 -0.000000222 -0.000000277 33 1 0.000000263 -0.000000267 0.000000325 34 1 0.000000311 -0.000000413 0.000000397 35 1 -0.000000371 0.000000456 -0.000000540 36 1 -0.000000400 0.000000486 -0.000000426 37 1 -0.000000336 0.000000171 -0.000000852 38 1 -0.000000089 0.000000400 0.000000490 39 1 -0.000000327 0.000000858 0.000000408 40 1 0.000000077 0.000000191 0.000000566 41 1 -0.000000448 0.000001198 0.000000700 42 1 0.000000475 -0.000000331 0.000001092 43 1 0.000000351 -0.000001063 -0.000000784 44 1 0.000000176 0.000000507 0.000001595 45 1 0.000000264 -0.000001002 -0.000001012 46 1 -0.000000188 0.000000136 -0.000000434 47 1 0.000000159 -0.000000896 -0.000001117 48 1 -0.000000289 0.000000243 -0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001642 RMS 0.000000549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000054 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= 3.18D-11 DEPred=-6.56D-12 R=-4.85D+00 Trust test=-4.85D+00 RLast= 4.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-7.51240033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 -0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00001 0.00001 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00001 -0.00001 -0.00481 D4 3.12487 -0.00000 0.00000 -0.00001 -0.00001 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00411 -0.00000 0.00000 -0.00001 -0.00001 -0.00412 D21 3.12128 -0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00322 0.00000 0.00000 0.00001 0.00001 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00001 0.00001 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00001 -0.00001 -0.00969 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 0.00000 0.00000 -0.83183 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04498 -0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00001 0.00001 1.88658 D64 -1.23761 0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00001 0.00001 -2.23445 D66 0.92454 -0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 0.00000 0.00000 0.00001 0.00001 -0.14731 D68 3.01168 -0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00001 0.00001 0.00369 D86 -3.12476 0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95825 0.00000 0.00000 0.00003 0.00003 -2.95821 D90 0.18620 0.00000 0.00000 0.00003 0.00003 0.18624 D91 0.20050 0.00000 0.00000 0.00004 0.00004 0.20054 D92 -2.93823 0.00000 0.00000 0.00004 0.00004 -2.93819 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.658493D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748110 -1.666347 2.622484 2 9 0 -3.555399 -0.966408 1.769297 3 9 0 -6.962337 -0.892114 -1.447332 4 8 0 -0.771060 0.250106 -1.225936 5 7 0 -2.107290 1.983597 0.748224 6 7 0 1.548478 -1.080829 0.259656 7 7 0 -1.831401 2.689223 -0.369668 8 7 0 -3.692638 3.487778 0.625274 9 7 0 8.589019 0.983225 -1.724633 10 6 0 -1.492580 -0.226752 -0.115882 11 6 0 -0.878225 -1.597555 0.293013 12 6 0 -1.353534 0.788755 1.046294 13 6 0 -2.971504 -0.419543 -0.464815 14 6 0 -0.803505 -2.546900 -0.904046 15 6 0 0.481441 -1.427267 0.908640 16 6 0 -3.932299 -0.775422 0.481627 17 6 0 -3.422678 -0.232981 -1.772409 18 6 0 2.645161 -0.978011 1.082927 19 6 0 -5.275447 -0.939933 0.183827 20 6 0 -4.760321 -0.388434 -2.123520 21 6 0 -3.225110 2.461883 1.316274 22 6 0 2.398285 -1.257581 2.404488 23 6 0 -5.667545 -0.739284 -1.133404 24 6 0 3.930256 -0.573916 0.500099 25 6 0 -2.810317 3.580031 -0.396367 26 6 0 5.129168 -0.655867 1.223947 27 6 0 3.962950 -0.088731 -0.816014 28 6 0 6.328592 -0.255230 0.657053 29 6 0 5.157636 0.313129 -1.393422 30 6 0 6.348407 0.233657 -0.657671 31 6 0 7.583536 0.646732 -1.246547 32 1 0 -1.543336 -2.020637 1.053522 33 1 0 -0.298606 1.051325 1.156145 34 1 0 -1.723741 0.385133 1.987498 35 1 0 -0.125568 -2.143517 -1.657495 36 1 0 -1.792200 -2.676838 -1.352159 37 1 0 -0.433340 -3.525586 -0.587627 38 1 0 -0.968635 1.203506 -1.299701 39 1 0 -2.689896 0.035169 -2.525501 40 1 0 -5.988764 -1.212168 0.953030 41 1 0 -5.102124 -0.241729 -3.142309 42 1 0 -3.647410 2.040625 2.217579 43 1 0 3.080205 -1.234538 3.243037 44 1 0 -2.879195 4.322343 -1.179258 45 1 0 5.130934 -1.048415 2.236105 46 1 0 3.033763 -0.031029 -1.373122 47 1 0 7.253816 -0.322649 1.220360 48 1 0 5.177845 0.690810 -2.410781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442750 0.000000 3 F 8.752933 4.686091 0.000000 4 O 4.559715 4.266599 6.299651 0.000000 5 N 4.998825 3.441241 6.054888 2.947509 0.000000 6 N 2.562494 5.323689 8.682361 3.059187 4.795211 7 N 5.880293 4.572852 6.349318 2.794067 1.350446 8 N 7.090423 4.600804 5.845518 4.737628 2.188837 9 N 9.348664 12.786536 15.666477 9.401981 11.023920 10 C 3.819917 2.890711 5.668661 1.407197 2.451569 11 C 2.841854 3.121701 6.367328 2.394272 3.813459 12 C 3.595665 2.907153 6.364131 2.406750 1.443829 13 C 4.992140 2.373026 4.137077 2.422744 2.827263 14 C 3.952126 4.149414 6.400366 2.815654 4.995524 15 C 1.750866 4.153216 7.826036 2.989775 4.285004 16 C 5.223336 1.355221 3.593832 3.736430 3.318722 17 C 6.226162 3.619283 3.615152 2.750106 3.605143 18 C 2.538276 6.238443 9.935472 4.302288 5.609718 19 C 6.538957 2.339440 2.347033 4.867559 4.347735 20 C 7.382440 4.115813 2.357923 4.138550 4.572966 21 C 5.876643 3.473830 5.731813 4.168591 1.341998 22 C 1.713969 5.994548 10.128738 5.049539 5.792120 23 C 7.491779 3.597001 1.341043 4.996300 4.861071 24 C 3.977936 7.602627 11.069883 5.075487 6.561585 25 C 7.021420 5.090712 6.192243 3.991886 2.086369 26 C 4.708571 8.707212 12.385316 6.452550 7.717474 27 C 4.964608 7.998732 10.972962 4.763790 6.602212 28 C 6.082429 9.971766 13.471557 7.362477 8.728388 29 C 6.284087 9.357189 12.179872 5.931396 7.756047 30 C 6.762600 10.267215 13.381586 7.142129 8.748580 31 C 8.187966 11.652185 14.628425 8.364031 9.983909 32 H 2.799622 2.381623 6.073995 3.308868 4.055261 33 H 3.260599 3.879935 7.413525 2.557239 2.075299 34 H 3.274420 2.286754 6.393145 3.354398 2.058640 35 H 4.394226 4.989211 6.953531 2.516413 5.171826 36 H 4.824112 3.972144 5.470340 3.102525 5.121577 37 H 3.893251 4.674584 7.092395 3.844131 5.910813 38 H 5.154299 4.562742 6.351211 0.976446 2.469630 39 H 6.420030 4.494167 4.502894 2.327445 3.853969 40 H 6.955489 2.578363 2.609984 5.840426 5.031968 41 H 8.335923 5.200134 2.599296 4.761565 5.390487 42 H 5.764216 3.041655 5.746414 4.830853 2.129372 43 H 2.451574 6.802576 11.089160 6.083430 6.594740 44 H 7.967119 6.092792 6.628308 4.585795 3.127419 45 H 4.443003 8.699253 12.642759 6.964583 7.987414 46 H 4.885011 7.359808 10.033394 3.818033 5.915171 47 H 6.789381 10.842273 14.475492 8.408986 9.652564 48 H 7.107214 9.822880 12.280794 6.081739 8.045110 6 7 8 9 10 6 N 0.000000 7 N 5.102247 0.000000 8 N 6.962410 2.256502 0.000000 9 N 7.600457 10.645728 12.752802 0.000000 10 C 3.180960 2.946544 4.380332 10.280601 0.000000 11 C 2.481331 4.441189 5.821677 10.017986 1.556832 12 C 3.540596 2.417661 3.596303 10.323286 1.549594 13 C 4.625191 3.312600 4.120132 11.713266 1.531712 14 C 3.005892 5.362753 6.863181 10.067505 2.545410 15 C 1.296058 4.891708 6.454526 8.858748 2.527378 16 C 5.493765 4.140319 4.272346 12.835257 2.571047 17 C 5.436959 3.610972 4.434615 12.073206 2.543502 18 C 1.375158 5.966426 7.766622 6.859905 4.372920 19 C 6.825800 5.033745 4.722795 14.126719 3.861158 20 C 6.779372 4.596362 4.870404 13.425552 3.838605 21 C 6.037747 2.199207 1.322319 12.288499 3.504496 22 C 2.313810 6.415875 7.923597 7.771489 4.749073 23 C 7.357190 5.201341 4.986106 14.372411 4.327629 24 C 2.446966 6.678417 8.638376 5.392420 5.468738 25 C 6.415066 1.323830 1.353053 11.766587 4.038156 26 C 3.732532 7.885351 9.764859 4.832320 6.769551 27 C 2.823296 6.441332 8.571859 4.834790 5.502003 28 C 4.867138 8.735528 10.697485 3.509378 7.859323 29 C 4.207352 7.452552 9.616698 3.511854 6.793302 30 C 5.060503 8.545292 10.632867 2.592412 7.873156 31 C 6.455622 9.673765 11.778259 1.163095 9.187887 32 H 3.327577 4.928614 5.928367 10.927303 2.141986 33 H 2.959982 2.712983 4.211601 9.343094 2.162661 34 H 3.980188 3.297977 3.919007 10.976823 2.202735 35 H 2.758116 5.284292 7.046028 9.258783 2.814122 36 H 4.037985 5.455405 6.747177 11.013833 2.760629 37 H 3.259191 6.373848 7.828246 10.150130 3.496690 38 H 3.739738 1.953633 4.042724 9.569632 1.929140 39 H 5.192915 3.525427 4.780522 11.346988 2.703412 40 H 7.570206 5.852696 5.241099 14.983371 4.725388 41 H 7.517177 5.193808 5.485485 13.818745 4.710446 42 H 6.369787 3.226828 2.152147 12.899199 3.902478 43 H 3.357138 7.250615 8.661661 7.742303 5.762667 44 H 7.132252 2.102471 2.148144 11.956884 4.873165 45 H 4.091625 8.320703 10.051231 5.636787 7.076574 46 H 2.444200 5.663613 7.849845 5.658016 4.701780 47 H 5.835124 9.702615 11.605962 3.487271 8.848399 48 H 4.841719 7.568971 9.783973 3.491764 7.113582 11 12 13 14 15 11 C 0.000000 12 C 2.547121 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880423 3.850289 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853255 4.482002 17 C 3.549967 3.642854 1.395767 3.601158 4.884311 18 C 3.663611 4.371769 5.852719 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729934 4.799968 2.439699 4.669313 6.144041 21 C 4.799371 2.524884 3.396942 5.990150 5.387966 22 C 3.912727 4.484231 6.145718 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194127 6.515619 24 C 4.920591 5.483943 6.970594 5.317216 3.576232 25 C 5.569166 3.463338 4.003406 6.467172 6.132842 26 C 6.151601 6.644089 8.278204 6.580348 4.721847 27 C 5.190710 5.701156 6.951218 5.363715 4.109381 28 C 7.339794 7.762504 9.368958 7.652162 5.968763 29 C 6.551824 6.969489 8.214745 6.629816 5.495022 30 C 7.515408 7.907688 9.344764 7.677373 6.295498 31 C 8.888672 9.227596 10.637525 8.981039 7.706235 32 H 1.095328 2.815805 2.628405 2.157864 2.114900 33 H 2.845614 1.092650 3.454758 4.176905 2.610201 34 H 2.741756 1.088957 2.866750 4.219559 3.051484 35 H 2.160799 4.173320 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704253 4.013086 1.093147 2.734700 38 H 3.223484 2.413267 2.709761 3.774831 3.728332 39 H 3.727191 3.887348 2.128965 3.585340 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473932 41 H 5.610795 5.714737 3.426387 5.366727 6.999421 42 H 4.960715 2.863731 3.701961 6.235200 5.548604 43 H 4.950111 5.345787 7.143919 5.831278 3.498589 44 H 6.420019 4.446005 4.796293 7.181275 6.979341 45 H 6.339334 6.843915 8.563875 6.879213 4.850100 46 H 4.531408 5.076809 6.085984 4.612403 3.697332 47 H 8.283444 8.680553 10.363705 8.624431 6.868945 48 H 7.015918 7.390526 8.451719 6.966317 6.128704 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747346 0.000000 19 C 1.385567 2.785570 7.971566 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417147 4.103814 6.807892 4.130215 4.723702 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865158 7.703646 1.467805 9.218403 9.079862 25 C 4.582541 4.099699 7.261287 5.181078 4.747029 26 C 9.092608 9.071441 2.508776 10.460333 10.444092 27 C 8.030590 7.448691 2.476563 9.331249 8.825806 28 C 10.275566 10.049380 3.777756 11.633851 11.432992 29 C 9.344927 8.606024 3.756578 10.625776 9.969509 30 C 10.392746 9.845532 4.267535 11.713216 11.222279 31 C 11.731307 11.053831 5.696823 13.035219 12.418191 32 H 2.754046 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576217 5.447885 5.721538 34 H 2.914149 4.171972 4.665159 4.198053 5.169109 35 H 4.575885 3.812386 4.067586 5.600030 4.977794 36 H 3.399732 2.967744 5.339085 4.184388 3.826425 37 H 4.577053 4.602293 4.331057 5.543171 5.560886 38 H 3.984041 2.882580 4.847210 5.034264 4.194023 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638076 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320363 4.597803 7.070788 3.958583 5.097454 43 H 7.550588 8.273168 2.218366 8.902948 9.538851 44 H 5.463952 4.625816 7.983090 5.940671 5.159620 45 H 9.235524 9.481424 2.741140 10.607374 10.829535 46 H 7.247084 6.471927 2.660819 8.502539 7.838276 47 H 11.219621 11.088382 4.657047 12.587211 12.470980 48 H 9.670087 8.673517 4.626602 10.893238 10.000721 21 22 23 24 25 21 C 0.000000 22 C 6.829435 0.000000 23 C 4.713160 8.822863 0.000000 24 C 7.815464 2.537918 9.737220 0.000000 25 C 2.086972 7.640472 5.231008 7.968328 0.000000 26 C 8.917558 3.035368 11.051383 1.402877 9.143504 27 C 7.919627 3.766433 9.657659 1.403077 7.714471 28 C 9.954421 4.416508 12.138671 2.424502 9.966874 29 C 9.068077 4.950279 10.879325 2.424609 8.669201 30 C 10.025651 5.215752 12.064661 2.800011 9.754421 31 C 11.255650 6.621427 13.323850 4.229328 10.833247 32 H 4.794829 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763327 6.105228 4.577672 3.887588 34 H 2.649064 4.456847 5.153438 5.924509 4.131686 35 H 6.297632 4.863581 5.741084 4.854747 6.446497 36 H 5.964915 5.804038 4.338233 6.371785 6.410812 37 H 6.875217 4.702627 5.954683 5.379264 7.495091 38 H 3.676753 5.578003 5.087419 5.513405 3.139375 39 H 4.575438 7.201776 3.376996 7.304221 4.136878 40 H 4.611766 8.511838 2.163332 9.949847 5.906655 41 H 5.541810 9.383765 2.145451 9.744812 5.234350 42 H 1.080808 6.889378 4.799783 8.197962 3.146937 43 H 7.558633 1.081069 9.793959 2.946645 8.433480 44 H 3.131877 8.475292 5.779019 8.553490 1.081059 45 H 9.109981 2.745810 11.316196 2.163446 9.561166 46 H 7.254030 4.022262 8.733375 2.146481 6.938809 47 H 10.843002 5.084529 13.140599 3.409980 10.914737 48 H 9.361479 5.891434 11.013598 3.410165 8.730188 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812778 6.127529 8.077196 7.505799 8.383891 33 H 5.690328 4.832184 6.773178 6.067603 6.938393 34 H 6.973453 6.357883 8.186587 7.667408 8.495848 35 H 6.174793 4.652550 7.111887 5.832417 6.968713 36 H 7.656761 6.333049 8.709098 7.565833 8.673107 37 H 6.516026 5.584936 7.613684 6.829646 7.754284 38 H 6.856331 5.120973 7.694564 6.191345 7.408908 39 H 8.699061 6.870085 9.567973 7.933639 9.231420 40 H 11.135137 10.169967 12.358017 11.492371 12.525596 41 H 11.131713 9.360055 12.045605 10.422531 11.726640 42 H 9.235080 8.464894 10.355038 9.672249 10.556920 43 H 2.934252 4.309061 4.265955 5.311096 5.296439 44 H 9.730973 8.148893 10.445551 8.983891 10.106337 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250139 3.316147 0.000000 34 H 9.856617 2.587003 1.779317 0.000000 35 H 8.208816 3.061826 4.260696 4.715316 0.000000 36 H 9.947950 2.505960 4.735146 4.531408 1.776324 37 H 9.061608 2.488038 4.899695 4.856967 1.774671 38 H 8.570441 4.032745 2.550152 3.470676 3.470063 39 H 10.370783 4.283730 4.506146 4.628508 3.475037 40 H 13.874472 4.519463 6.127198 4.670323 6.485315 41 H 12.857265 5.782256 6.574380 6.174248 5.530604 42 H 11.835424 4.719746 3.649636 2.548351 6.702732 43 H 6.631405 5.175815 4.582211 5.222797 5.926081 44 H 11.089787 6.855889 4.776306 5.183149 7.044041 45 H 4.584501 6.847598 5.920737 7.007384 6.632510 46 H 4.601720 5.549502 4.321269 5.839589 3.811147 47 H 2.670963 8.961076 7.676654 9.038030 8.127294 48 H 2.672963 8.032908 6.545567 8.189638 6.060284 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967124 4.812266 0.000000 39 H 3.088295 4.639652 2.414609 0.000000 40 H 5.007025 6.211944 6.009323 4.953640 0.000000 41 H 4.482185 6.253612 4.750751 2.505188 4.301126 42 H 6.199943 7.012997 4.499762 5.237890 4.202581 43 H 6.851014 5.680483 6.555428 8.257255 9.353653 44 H 7.085194 8.241494 3.659493 4.497562 6.696782 45 H 7.966002 6.713493 7.401204 9.220218 11.194676 46 H 5.503695 4.984951 4.189112 5.838889 9.392127 47 H 9.694868 8.521737 8.734332 10.631882 13.275113 48 H 7.813019 7.251710 6.267103 7.895846 11.816501 41 42 43 44 45 41 H 0.000000 42 H 6.004476 0.000000 43 H 10.426352 7.552421 0.000000 44 H 5.442952 4.163520 9.270926 0.000000 45 H 11.588510 9.306011 2.292170 10.230929 0.000000 46 H 8.328690 7.862757 4.770693 7.345236 4.296478 47 H 13.103766 11.198939 4.726711 11.402281 2.462743 48 H 10.348069 10.056284 6.330301 8.923035 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864514 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4989073969 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4445590211 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000001 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 4.54D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000059 -0.000000033 -0.000000574 2 9 0.000000197 -0.000000192 0.000000156 3 9 -0.000000335 0.000000893 0.000000768 4 8 -0.000000048 0.000000394 0.000000245 5 7 0.000000251 0.000000046 0.000000950 6 7 -0.000000396 0.000000166 -0.000000447 7 7 -0.000000146 -0.000000185 0.000000648 8 7 -0.000000031 -0.000000349 0.000001160 9 7 -0.000000175 -0.000000198 -0.000000942 10 6 -0.000000063 0.000000053 0.000000176 11 6 -0.000000050 0.000000048 -0.000000139 12 6 0.000000294 -0.000000291 0.000000462 13 6 -0.000000237 0.000000321 0.000000336 14 6 -0.000000301 0.000000255 -0.000000600 15 6 0.000000165 -0.000000959 -0.000000566 16 6 0.000000121 0.000000182 0.000000362 17 6 -0.000000187 0.000000709 0.000000587 18 6 0.000000088 -0.000000280 -0.000000641 19 6 0.000000039 0.000000331 0.000000613 20 6 -0.000000286 0.000000926 0.000000557 21 6 0.000000593 -0.000000002 0.000001303 22 6 0.000000355 -0.000001410 -0.000000600 23 6 -0.000000241 0.000000699 0.000000624 24 6 0.000000056 -0.000000343 -0.000000713 25 6 0.000000705 0.000000884 0.000001786 26 6 0.000000259 -0.000000745 -0.000000853 27 6 -0.000000083 -0.000000044 -0.000000696 28 6 0.000000126 -0.000000567 -0.000001092 29 6 -0.000000009 -0.000000072 -0.000000610 30 6 -0.000000010 -0.000000287 -0.000000852 31 6 -0.000000294 -0.000000349 -0.000000851 32 1 0.000000045 -0.000000103 -0.000000325 33 1 0.000000256 -0.000000318 0.000000345 34 1 0.000000349 -0.000000390 0.000000319 35 1 -0.000000414 0.000000399 -0.000000522 36 1 -0.000000361 0.000000466 -0.000000437 37 1 -0.000000346 0.000000185 -0.000000853 38 1 -0.000000073 0.000000421 0.000000445 39 1 -0.000000380 0.000000851 0.000000415 40 1 0.000000033 0.000000186 0.000000549 41 1 -0.000000478 0.000001204 0.000000664 42 1 0.000000514 -0.000000293 0.000001039 43 1 0.000000454 -0.000001151 -0.000000703 44 1 0.000000163 0.000000514 0.000001532 45 1 0.000000224 -0.000000982 -0.000000966 46 1 -0.000000214 0.000000089 -0.000000427 47 1 0.000000116 -0.000000867 -0.000001113 48 1 -0.000000302 0.000000192 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001786 RMS 0.000000563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000087 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 7.73D-12 DEPred=-1.66D-11 R=-4.66D-01 Trust test=-4.66D-01 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.88872765D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960877D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94198 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 -0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 -0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88478 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09659 A45 2.00156 -0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 -0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 -0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D1 0.00527 -0.00000 0.00000 -0.00002 -0.00002 0.00525 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00481 0.00000 0.00000 0.00002 0.00002 -0.00479 D4 3.12487 0.00000 0.00000 0.00001 0.00001 3.12488 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00001 0.00001 3.00362 D9 0.01504 0.00000 0.00000 0.00001 0.00001 0.01504 D10 -1.01687 0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 -0.00000 0.00000 0.00000 0.00000 1.93618 D14 -2.27057 -0.00000 0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 -0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02249 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00001 0.00001 -0.00411 D21 3.12128 0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 -0.00001 -0.00001 -3.12615 D24 -0.00321 -0.00000 0.00000 -0.00001 -0.00001 -0.00322 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00001 -0.00001 0.01893 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00969 0.00000 0.00000 0.00001 0.00001 -0.00967 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83183 0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98009 D52 -0.94240 0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00002 -0.00002 1.88656 D64 -1.23761 -0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23445 -0.00000 0.00000 -0.00002 -0.00002 -2.23447 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14731 -0.00000 0.00000 -0.00001 -0.00001 -0.14733 D68 3.01168 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12959 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00369 -0.00000 0.00000 -0.00002 -0.00002 0.00367 D86 -3.12476 -0.00000 0.00000 -0.00001 -0.00001 -3.12477 D87 3.12872 -0.00000 0.00000 -0.00001 -0.00001 3.12871 D88 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95821 -0.00000 0.00000 -0.00005 -0.00005 -2.95827 D90 0.18624 -0.00000 0.00000 -0.00005 -0.00005 0.18618 D91 0.20054 -0.00000 0.00000 -0.00006 -0.00006 0.20048 D92 -2.93819 -0.00000 0.00000 -0.00006 -0.00006 -2.93825 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13129 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 -0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.134862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748103 -1.666335 2.622480 2 9 0 -3.555399 -0.966422 1.769288 3 9 0 -6.962337 -0.892097 -1.447340 4 8 0 -0.771056 0.250111 -1.225932 5 7 0 -2.107290 1.983589 0.748239 6 7 0 1.548476 -1.080827 0.259652 7 7 0 -1.831404 2.689221 -0.369650 8 7 0 -3.692639 3.487770 0.625302 9 7 0 8.589021 0.983211 -1.724641 10 6 0 -1.492579 -0.226754 -0.115883 11 6 0 -0.878226 -1.597558 0.293005 12 6 0 -1.353533 0.788745 1.046300 13 6 0 -2.971504 -0.419541 -0.464819 14 6 0 -0.803505 -2.546899 -0.904058 15 6 0 0.481440 -1.427272 0.908634 16 6 0 -3.932299 -0.775425 0.481620 17 6 0 -3.422676 -0.232967 -1.772412 18 6 0 2.645158 -0.978008 1.082924 19 6 0 -5.275447 -0.939933 0.183819 20 6 0 -4.760320 -0.388415 -2.123524 21 6 0 -3.225107 2.461872 1.316296 22 6 0 2.398282 -1.257585 2.404484 23 6 0 -5.667544 -0.739272 -1.133411 24 6 0 3.930254 -0.573912 0.500097 25 6 0 -2.810315 3.580035 -0.396336 26 6 0 5.129157 -0.655802 1.223968 27 6 0 3.962959 -0.088791 -0.816038 28 6 0 6.328581 -0.255170 0.657072 29 6 0 5.157646 0.313064 -1.393449 30 6 0 6.348407 0.233652 -0.657677 31 6 0 7.583537 0.646721 -1.246555 32 1 0 -1.543337 -2.020642 1.053512 33 1 0 -0.298605 1.051314 1.156152 34 1 0 -1.723740 0.385116 1.987500 35 1 0 -0.125566 -2.143514 -1.657505 36 1 0 -1.792199 -2.676835 -1.352172 37 1 0 -0.433341 -3.525587 -0.587641 38 1 0 -0.968632 1.203511 -1.299693 39 1 0 -2.689894 0.035187 -2.525501 40 1 0 -5.988764 -1.212173 0.953019 41 1 0 -5.102122 -0.241701 -3.142312 42 1 0 -3.647405 2.040607 2.217599 43 1 0 3.080201 -1.234550 3.243034 44 1 0 -2.879194 4.322352 -1.179222 45 1 0 5.130916 -1.048295 2.236147 46 1 0 3.033779 -0.031135 -1.373163 47 1 0 7.253798 -0.322539 1.220397 48 1 0 5.177862 0.690694 -2.410826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442740 0.000000 3 F 8.752929 4.686091 0.000000 4 O 4.559703 4.266598 6.299653 0.000000 5 N 4.998799 3.441239 6.054884 2.947510 0.000000 6 N 2.562493 5.323685 8.682360 3.059181 4.795204 7 N 5.880270 4.572848 6.349309 2.794068 1.350446 8 N 7.090395 4.600800 5.845512 4.737631 2.188836 9 N 9.348666 12.786537 15.666474 9.401978 11.023926 10 C 3.819906 2.890710 5.668661 1.407197 2.451569 11 C 2.841853 3.121698 6.367330 2.394272 3.813457 12 C 3.595641 2.907152 6.364130 2.406750 1.443829 13 C 4.992132 2.373025 4.137077 2.422745 2.827262 14 C 3.952132 4.149410 6.400370 2.815657 4.995524 15 C 1.750865 4.153213 7.826037 2.989772 4.285000 16 C 5.223328 1.355221 3.593833 3.736430 3.318720 17 C 6.226156 3.619283 3.615152 2.750108 3.605141 18 C 2.538276 6.238440 9.935471 4.302280 5.609708 19 C 6.538951 2.339440 2.347034 4.867560 4.347732 20 C 7.382435 4.115813 2.357923 4.138552 4.572963 21 C 5.876615 3.473829 5.731813 4.168594 1.341998 22 C 1.713969 5.994544 10.128737 5.049532 5.792109 23 C 7.491775 3.597001 1.341043 4.996302 4.861069 24 C 3.977937 7.602625 11.069882 5.075481 6.561579 25 C 7.021395 5.090712 6.192242 3.991891 2.086369 26 C 4.708572 8.707202 12.385312 6.452535 7.717439 27 C 4.964610 7.998740 10.972964 4.763798 6.602245 28 C 6.082430 9.971758 13.471553 7.362463 8.728360 29 C 6.284089 9.357196 12.179873 5.931402 7.756079 30 C 6.762602 10.267215 13.381584 7.142125 8.748582 31 C 8.187968 11.652185 14.628422 8.364027 9.983914 32 H 2.799623 2.381619 6.073997 3.308868 4.055256 33 H 3.260572 3.879935 7.413524 2.557237 2.075300 34 H 3.274394 2.286754 6.393145 3.354397 2.058640 35 H 4.394231 4.989209 6.953535 2.516417 5.171829 36 H 4.824117 3.972140 5.470345 3.102529 5.121578 37 H 3.893264 4.674579 7.092400 3.844134 5.910812 38 H 5.154283 4.562742 6.351210 0.976446 2.469633 39 H 6.420024 4.494167 4.502894 2.327447 3.853968 40 H 6.955483 2.578364 2.609984 5.840426 5.031966 41 H 8.335919 5.200134 2.599297 4.761567 5.390485 42 H 5.764186 3.041656 5.746416 4.830855 2.129372 43 H 2.451573 6.802573 11.089159 6.083425 6.594731 44 H 7.967095 6.092790 6.628304 4.585801 3.127419 45 H 4.443004 8.699237 12.642755 6.964563 7.987353 46 H 4.885014 7.359824 10.033399 3.818055 5.915238 47 H 6.789381 10.842259 14.475486 8.408968 9.652519 48 H 7.107217 9.822893 12.280797 6.081753 8.045167 6 7 8 9 10 6 N 0.000000 7 N 5.102242 0.000000 8 N 6.962403 2.256502 0.000000 9 N 7.600457 10.645738 12.752812 0.000000 10 C 3.180956 2.946542 4.380332 10.280602 0.000000 11 C 2.481331 4.441187 5.821675 10.017985 1.556831 12 C 3.540589 2.417661 3.596302 10.323290 1.549593 13 C 4.625189 3.312595 4.120131 11.713265 1.531712 14 C 3.005895 5.362753 6.863182 10.067501 2.545411 15 C 1.296058 4.891705 6.454521 8.858748 2.527376 16 C 5.493763 4.140313 4.272343 12.835257 2.571047 17 C 5.436957 3.610965 4.434613 12.073203 2.543502 18 C 1.375158 5.966419 7.766612 6.859906 4.372915 19 C 6.825798 5.033738 4.722790 14.126718 3.861158 20 C 6.779371 4.596353 4.870400 13.425549 3.838605 21 C 6.037740 2.199207 1.322319 12.288505 3.504497 22 C 2.313810 6.415867 7.923585 7.771492 4.749069 23 C 7.357189 5.201333 4.986101 14.372409 4.327629 24 C 2.446966 6.678413 8.638369 5.392421 5.468735 25 C 6.415061 1.323831 1.353053 11.766595 4.038158 26 C 3.732537 7.885316 9.764818 4.832320 6.769540 27 C 2.823292 6.441371 8.571897 4.834790 5.502013 28 C 4.867141 8.735500 10.697451 3.509377 7.859314 29 C 4.207348 7.452591 9.616738 3.511854 6.793310 30 C 5.060503 8.545297 10.632870 2.592412 7.873156 31 C 6.455621 9.673773 11.778266 1.163095 9.187886 32 H 3.327577 4.928609 5.928361 10.927302 2.141985 33 H 2.959974 2.712985 4.211601 9.343099 2.162661 34 H 3.980181 3.297977 3.919006 10.976827 2.202735 35 H 2.758118 5.284296 7.046032 9.258777 2.814123 36 H 4.037986 5.455405 6.747179 11.013828 2.760631 37 H 3.259195 6.373848 7.828245 10.150125 3.496690 38 H 3.739731 1.953635 4.042729 9.569632 1.929140 39 H 5.192914 3.525421 4.780521 11.346984 2.703412 40 H 7.570205 5.852689 5.241093 14.983371 4.725388 41 H 7.517177 5.193800 5.485482 13.818741 4.710446 42 H 6.369779 3.226828 2.152147 12.899204 3.902479 43 H 3.357139 7.250609 8.661650 7.742310 5.762664 44 H 7.132248 2.102471 2.148145 11.956894 4.873167 45 H 4.091634 8.320644 10.051161 5.636785 7.076557 46 H 2.444190 5.663690 7.849920 5.658017 4.701801 47 H 5.835129 9.702569 11.605906 3.487270 8.848385 48 H 4.841713 7.569038 9.784043 3.491765 7.113597 11 12 13 14 15 11 C 0.000000 12 C 2.547118 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529638 3.902941 3.069007 0.000000 15 C 1.502228 2.880418 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482001 17 C 3.549969 3.642854 1.395766 3.601164 4.884311 18 C 3.663611 4.371760 5.852716 4.278177 2.216730 19 C 4.447465 4.371911 2.449428 4.874842 5.822766 20 C 4.729936 4.799967 2.439699 4.669318 6.144042 21 C 4.799369 2.524884 3.396944 5.990151 5.387960 22 C 3.912726 4.484222 6.145715 4.781236 2.437344 23 C 5.070393 5.069188 2.796047 5.194131 6.515620 24 C 4.920591 5.483938 6.970592 5.317217 3.576232 25 C 5.569168 3.463338 4.003408 6.467178 6.132839 26 C 6.151605 6.644062 8.278196 6.580366 4.721851 27 C 5.190706 5.701181 6.951224 5.363695 4.109379 28 C 7.339797 7.762483 9.368950 7.652176 5.968766 29 C 6.551820 6.969512 8.214751 6.629797 5.495020 30 C 7.515408 7.907690 9.344763 7.677370 6.295498 31 C 8.888670 9.227599 10.637523 8.981035 7.706235 32 H 1.095328 2.815801 2.628406 2.157864 2.114900 33 H 2.845612 1.092650 3.454757 4.176904 2.610196 34 H 2.741752 1.088957 2.866751 4.219556 3.051478 35 H 2.160799 4.173321 3.534677 1.090872 2.732495 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704251 4.013088 1.093147 2.734701 38 H 3.223484 2.413268 2.709761 3.774834 3.728329 39 H 3.727194 3.887348 2.128965 3.585347 4.897901 40 H 5.167373 5.049529 3.426718 5.667199 6.473931 41 H 5.610798 5.714736 3.426387 5.366734 6.999422 42 H 4.960712 2.863730 3.701964 6.235200 5.548598 43 H 4.950110 5.345780 7.143917 5.831278 3.498589 44 H 6.420020 4.446006 4.796294 7.181282 6.979339 45 H 6.339344 6.843868 8.563864 6.879248 4.850107 46 H 4.531399 5.076860 6.085997 4.612361 3.697327 47 H 8.283449 8.680519 10.363694 8.624454 6.868949 48 H 7.015911 7.390566 8.451729 6.966284 6.128701 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747343 0.000000 19 C 1.385567 2.785569 7.971564 0.000000 20 C 2.760828 1.391666 8.091355 2.427624 0.000000 21 C 3.417147 4.103816 6.807881 4.130215 4.723704 22 C 6.633712 7.237393 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606402 1.388920 1.387978 24 C 7.865156 7.703643 1.467805 9.218402 9.079860 25 C 4.582541 4.099701 7.261278 5.181077 4.747029 26 C 9.092600 9.071435 2.508777 10.460326 10.444087 27 C 8.030596 7.448694 2.476563 9.331254 8.825808 28 C 10.275558 10.049373 3.777757 11.633845 11.432987 29 C 9.344933 8.606026 3.756578 10.625780 9.969509 30 C 10.392745 9.845529 4.267536 11.713215 11.222277 31 C 11.731307 11.053828 5.696824 13.035218 12.418187 32 H 2.754045 3.835824 4.316415 3.981576 4.806943 33 H 4.122584 4.470535 3.576206 5.447885 5.721537 34 H 2.914149 4.171972 4.665151 4.198053 5.169109 35 H 4.575886 3.812391 4.067588 5.600031 4.977799 36 H 3.399732 2.967751 5.339087 4.184389 3.826433 37 H 4.577053 4.602299 4.331063 5.543171 5.560893 38 H 3.984041 2.882579 4.847202 5.034264 4.194022 39 H 3.353123 1.084445 6.519976 3.869930 2.151205 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845287 2.167312 8.855231 3.403045 1.084566 42 H 3.320365 4.597806 7.070776 3.958585 5.097458 43 H 7.550586 8.273166 2.218367 8.902946 9.538850 44 H 5.463950 4.625816 7.983081 5.940669 5.159618 45 H 9.235512 9.481416 2.741142 10.607365 10.829530 46 H 7.247097 6.471935 2.660819 8.502549 7.838281 47 H 11.219610 11.088373 4.657048 12.587202 12.470973 48 H 9.670097 8.673522 4.626602 10.893246 10.000724 21 22 23 24 25 21 C 0.000000 22 C 6.829422 0.000000 23 C 4.713161 8.822862 0.000000 24 C 7.815456 2.537920 9.737218 0.000000 25 C 2.086972 7.640461 5.231008 7.968321 0.000000 26 C 8.917519 3.035365 11.051378 1.402877 9.143463 27 C 7.919660 3.766439 9.657662 1.403077 7.714511 28 C 9.954388 4.416508 12.138666 2.424502 9.966839 29 C 9.068111 4.950285 10.879327 2.424610 8.669241 30 C 10.025653 5.215756 12.064659 2.800012 9.754424 31 C 11.255655 6.621430 13.323848 4.229328 10.833253 32 H 4.794824 4.236005 4.840829 5.688540 5.922405 33 H 3.252650 3.763316 6.105227 4.577665 3.887588 34 H 2.649063 4.456838 5.153438 5.924504 4.131686 35 H 6.297636 4.863583 5.741088 4.854748 6.446506 36 H 5.964919 5.804039 4.338237 6.371786 6.410819 37 H 6.875216 4.702631 5.954687 5.379267 7.495096 38 H 3.676758 5.577995 5.087419 5.513398 3.139381 39 H 4.575441 7.201774 3.376996 7.304219 4.136881 40 H 4.611765 8.511836 2.163332 9.949846 5.906653 41 H 5.541812 9.383764 2.145451 9.744810 5.234351 42 H 1.080808 6.889363 4.799787 8.197953 3.146937 43 H 7.558622 1.081069 9.793958 2.946649 8.433471 44 H 3.131877 8.475281 5.779016 8.553484 1.081059 45 H 9.109913 2.745802 11.316190 2.163446 9.561096 46 H 7.254097 4.022270 8.733382 2.146481 6.938888 47 H 10.842951 5.084526 13.140592 3.409980 10.914682 48 H 9.361539 5.891441 11.013602 3.410166 8.730260 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812783 6.127525 8.077199 7.505795 8.383891 33 H 5.690294 4.832215 6.773151 6.067631 6.938395 34 H 6.973427 6.357905 8.186567 7.667429 8.495850 35 H 6.174811 4.652525 7.111901 5.832395 6.968709 36 H 7.656778 6.333029 8.709110 7.565814 8.673104 37 H 6.516055 5.584907 7.613707 6.829619 7.754282 38 H 6.856307 5.120992 7.694544 6.191362 7.408906 39 H 8.699055 6.870087 9.567966 7.933640 9.231417 40 H 11.135131 10.169973 12.358011 11.492376 12.525596 41 H 11.131710 9.360055 12.045600 10.422530 11.726637 42 H 9.235040 8.464924 10.355006 9.672280 10.556920 43 H 2.934246 4.309072 4.265954 5.311107 5.296446 44 H 9.730932 8.148935 10.445516 8.983935 10.106340 45 H 1.085615 3.405967 2.134696 3.876593 3.391148 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410283 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250143 3.316143 0.000000 34 H 9.856619 2.586997 1.779317 0.000000 35 H 8.208810 3.061827 4.260696 4.715314 0.000000 36 H 9.947945 2.505961 4.735146 4.531406 1.776323 37 H 9.061603 2.488038 4.899693 4.856962 1.774671 38 H 8.570440 4.032744 2.550152 3.470677 3.470067 39 H 10.370780 4.283733 4.506146 4.628508 3.475045 40 H 13.874472 4.519463 6.127197 4.670323 6.485316 41 H 12.857260 5.782260 6.574379 6.174248 5.530611 42 H 11.835427 4.719740 3.649634 2.548350 6.702734 43 H 6.631412 5.175814 4.582203 5.222789 5.926082 44 H 11.089794 6.855887 4.776306 5.183149 7.044050 45 H 4.584500 6.847608 5.920680 7.007339 6.632544 46 H 4.601719 5.549493 4.321332 5.839632 3.811097 47 H 2.670963 8.961081 7.676613 9.037998 8.127317 48 H 2.672963 8.032901 6.545615 8.189674 6.060246 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967128 4.812268 0.000000 39 H 3.088304 4.639660 2.414607 0.000000 40 H 5.007025 6.211944 6.009323 4.953640 0.000000 41 H 4.482194 6.253620 4.750750 2.505188 4.301126 42 H 6.199945 7.012995 4.499766 5.237894 4.202583 43 H 6.851014 5.680484 6.555422 8.257253 9.353652 44 H 7.085202 8.241499 3.659498 4.497564 6.696778 45 H 7.966035 6.713547 7.401168 9.220212 11.194667 46 H 5.503656 4.984893 4.189157 5.838897 9.392138 47 H 9.694890 8.521773 8.734302 10.631873 13.275104 48 H 7.812986 7.251664 6.267136 7.895849 11.816510 41 42 43 44 45 41 H 0.000000 42 H 6.004479 0.000000 43 H 10.426352 7.552407 0.000000 44 H 5.442951 4.163520 9.270917 0.000000 45 H 11.588507 9.305944 2.292149 10.230858 0.000000 46 H 8.328692 7.862818 4.770707 7.345318 4.296478 47 H 13.103760 11.198888 4.726705 11.402224 2.462741 48 H 10.348068 10.056338 6.330315 8.923113 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864518 0.0631487 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4996682687 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4453198648 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000001 0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3019 2440. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 3342 2802. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000576 -0.000001899 -0.000000498 2 9 0.000000182 -0.000000235 0.000000439 3 9 -0.000000190 0.000000893 0.000000796 4 8 -0.000000303 0.000000356 0.000000109 5 7 0.000000287 -0.000000175 0.000000640 6 7 0.000000458 -0.000000800 -0.000000570 7 7 0.000000630 0.000000839 0.000001572 8 7 0.000000946 0.000000847 0.000001943 9 7 -0.000000109 -0.000000212 -0.000001013 10 6 0.000000007 0.000000257 0.000000179 11 6 -0.000000058 -0.000000153 -0.000000465 12 6 0.000000106 -0.000000005 0.000000345 13 6 0.000000117 0.000000347 0.000000312 14 6 -0.000000333 0.000000340 -0.000000436 15 6 -0.000000167 0.000000777 -0.000000219 16 6 -0.000000089 0.000000128 0.000000383 17 6 -0.000000350 0.000000717 0.000000266 18 6 0.000000140 -0.000000836 -0.000000596 19 6 -0.000000153 0.000000345 0.000000404 20 6 -0.000000374 0.000000882 0.000000646 21 6 0.000000130 -0.000000357 0.000000860 22 6 0.000000085 0.000000086 -0.000000724 23 6 -0.000000134 0.000000737 0.000000674 24 6 0.000000000 -0.000000588 -0.000000710 25 6 -0.000000492 -0.000000619 0.000000662 26 6 0.000000041 -0.000000681 -0.000000934 27 6 -0.000000133 -0.000000151 -0.000000472 28 6 0.000000040 -0.000000757 -0.000000913 29 6 -0.000000279 0.000000013 -0.000000624 30 6 -0.000000058 -0.000000339 -0.000000864 31 6 -0.000000107 -0.000000205 -0.000000872 32 1 -0.000000031 -0.000000279 -0.000000263 33 1 0.000000238 -0.000000257 0.000000318 34 1 0.000000299 -0.000000423 0.000000429 35 1 -0.000000354 0.000000479 -0.000000546 36 1 -0.000000416 0.000000497 -0.000000419 37 1 -0.000000332 0.000000163 -0.000000855 38 1 -0.000000091 0.000000356 0.000000509 39 1 -0.000000314 0.000000859 0.000000411 40 1 0.000000091 0.000000192 0.000000577 41 1 -0.000000435 0.000001195 0.000000718 42 1 0.000000431 -0.000000359 0.000001142 43 1 0.000000297 -0.000001012 -0.000000819 44 1 0.000000170 0.000000530 0.000001616 45 1 0.000000283 -0.000001003 -0.000001037 46 1 -0.000000158 0.000000153 -0.000000428 47 1 0.000000191 -0.000000908 -0.000001106 48 1 -0.000000284 0.000000264 -0.000000568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001943 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000629 RMS 0.000000129 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 2.50D-11 DEPred=-4.13D-11 R=-6.05D-01 Trust test=-6.05D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-4.46890522D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42503 0.57497 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 0.00000 2.65922 R6 1.84522 -0.00000 -0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 0.00000 0.00000 -0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 -0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 -0.00000 0.00000 2.44919 R11 2.59867 -0.00000 -0.00000 0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 -0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 -0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 -0.00000 0.00000 -0.00000 2.55690 R15 2.19793 0.00000 -0.00000 0.00000 -0.00000 2.19793 R16 2.94198 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 -0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 -0.00000 0.00000 2.06987 R22 2.06481 -0.00000 -0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 -0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 -0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 -0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 -0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 -0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 -0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 -0.00000 0.00000 2.04930 R32 2.59494 -0.00000 -0.00000 0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 -0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 -0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 -0.00000 0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 -0.00000 0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 -0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 -0.00000 0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 -0.00000 0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 -0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 -0.00000 0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 0.00000 2.61882 R44 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 -0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 -0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 -0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 -0.00000 0.00000 2.70102 A1 1.56037 -0.00000 -0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 -0.00000 0.00000 -0.00000 1.86160 A3 2.09053 -0.00000 -0.00000 0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 -0.00000 0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 -0.00000 0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 -0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 -0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 0.00000 1.90026 A11 1.93694 0.00000 -0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 -0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 0.00000 1.91769 A15 1.93929 -0.00000 -0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 -0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 0.00000 -0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 -0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 -0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 -0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 -0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 -0.00000 0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 -0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 0.00000 1.89956 A34 1.89710 0.00000 -0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 -0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 -0.00000 -0.00000 0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 -0.00000 0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 -0.00000 0.00000 -0.00000 2.05467 A44 2.09659 0.00000 0.00000 -0.00000 0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 0.00000 2.07270 A47 2.20881 0.00000 -0.00000 0.00000 -0.00000 2.20881 A48 2.04918 0.00000 -0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 -0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 -0.00000 0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 -0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 -0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 -0.00000 0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 0.00000 2.11033 A59 2.25076 -0.00000 -0.00000 0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 -0.00000 0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 -0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 0.00000 -0.00000 0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 -0.00000 0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 -0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 -0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 -0.00000 0.00000 -0.00000 2.09853 A71 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 -0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 -0.00000 0.00000 2.07157 A74 2.10450 -0.00000 -0.00000 0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 -0.00000 0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 -0.00000 0.00000 2.10314 A77 2.08983 0.00000 -0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 -0.00000 0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 0.00000 2.10281 A80 2.08956 0.00000 -0.00000 0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 0.00000 2.09392 A82 2.09330 0.00000 -0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 -0.00000 0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00525 0.00000 0.00001 0.00000 0.00001 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00479 -0.00000 -0.00001 -0.00000 -0.00001 -0.00480 D4 3.12488 -0.00000 -0.00001 -0.00000 -0.00001 3.12487 D5 -2.84285 -0.00000 0.00000 -0.00000 0.00000 -2.84285 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 -0.00000 -0.00000 -0.00000 3.00362 D9 0.01504 -0.00000 -0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 -0.00000 -0.00000 -0.00000 -0.00000 -1.01686 D11 1.05958 -0.00000 -0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 -0.00000 -0.00000 -0.00000 -0.00000 3.12965 D13 1.93618 0.00000 -0.00000 0.00000 -0.00000 1.93617 D14 -2.27056 0.00000 -0.00000 0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 -0.00000 0.00000 -0.00000 -0.20050 D16 -0.02249 -0.00000 -0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 -0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 -0.00000 0.00000 0.15702 D20 -0.00411 -0.00000 -0.00001 -0.00000 -0.00001 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 0.00000 3.12128 D22 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D23 -3.12615 0.00000 0.00000 0.00000 0.00000 -3.12615 D24 -0.00322 0.00000 0.00001 0.00000 0.00001 -0.00321 D25 3.13082 -0.00000 -0.00000 -0.00000 -0.00000 3.13082 D26 0.01893 0.00000 0.00001 0.00000 0.00001 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00967 -0.00000 -0.00001 -0.00000 -0.00001 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 -0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 -0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 -0.00000 0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 -0.00000 0.00000 -0.83183 D35 1.21861 0.00000 0.00000 -0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 -0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 -0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 -0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 -0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 0.00000 -0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 -0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 -0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 -0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 -0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 -0.00000 -0.00000 -0.00000 1.21289 D48 -3.04498 -0.00000 0.00000 -0.00000 0.00000 -3.04498 D49 0.08918 0.00000 0.00000 -0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 0.00000 1.16894 D51 -1.98009 0.00000 0.00000 -0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 0.00000 2.19176 D54 1.11657 0.00000 -0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 -0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 -0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 -0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 -0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 -0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 -0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 -0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 -0.00000 -0.00000 -0.00000 -1.02879 D63 1.88656 0.00000 0.00001 0.00000 0.00001 1.88657 D64 -1.23761 -0.00000 -0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23447 0.00000 0.00001 0.00000 0.00001 -2.23446 D66 0.92455 -0.00000 -0.00000 -0.00000 -0.00000 0.92454 D67 -0.14733 0.00000 0.00001 0.00000 0.00001 -0.14732 D68 3.01169 -0.00000 -0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12959 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 -0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 -0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 -0.00000 -0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 -0.00000 0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 0.00000 0.00114 D82 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 -0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00367 0.00000 0.00001 0.00000 0.00001 0.00368 D86 -3.12477 0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00001 3.12872 D88 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95827 0.00000 0.00003 -0.00000 0.00003 -2.95824 D90 0.18618 0.00000 0.00003 -0.00000 0.00003 0.18621 D91 0.20048 0.00000 0.00004 -0.00000 0.00003 0.20052 D92 -2.93825 0.00000 0.00004 -0.00000 0.00003 -2.93822 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 -0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 -0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 -0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 -0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 -0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 -0.00000 0.00000 -3.11829 D105 3.13129 -0.00000 -0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 -0.00000 0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 -0.00000 0.00000 -0.00000 -0.00753 D108 3.13730 0.00000 -0.00000 0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 0.00000 -0.00000 0.00000 -0.00000 3.12315 D112 -0.01171 -0.00000 -0.00000 0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13818 0.00000 0.00000 -0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 -0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 -0.00000 0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 -0.00000 0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 -0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 -0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 -0.00000 0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.040595D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666342 2.622482 2 9 0 -3.555399 -0.966415 1.769293 3 9 0 -6.962337 -0.892108 -1.447337 4 8 0 -0.771058 0.250110 -1.225933 5 7 0 -2.107291 1.983594 0.748231 6 7 0 1.548477 -1.080829 0.259655 7 7 0 -1.831403 2.689223 -0.369659 8 7 0 -3.692639 3.487775 0.625287 9 7 0 8.589021 0.983217 -1.724638 10 6 0 -1.492579 -0.226752 -0.115882 11 6 0 -0.878225 -1.597555 0.293010 12 6 0 -1.353535 0.788751 1.046297 13 6 0 -2.971504 -0.419542 -0.464817 14 6 0 -0.803505 -2.546898 -0.904052 15 6 0 0.481441 -1.427268 0.908638 16 6 0 -3.932299 -0.775424 0.481623 17 6 0 -3.422677 -0.232974 -1.772410 18 6 0 2.645160 -0.978009 1.082926 19 6 0 -5.275447 -0.939934 0.183823 20 6 0 -4.760320 -0.388425 -2.123522 21 6 0 -3.225110 2.461878 1.316285 22 6 0 2.398284 -1.257581 2.404486 23 6 0 -5.667544 -0.739279 -1.133408 24 6 0 3.930255 -0.573914 0.500098 25 6 0 -2.810318 3.580033 -0.396353 26 6 0 5.129164 -0.655838 1.223956 27 6 0 3.962955 -0.088759 -0.816025 28 6 0 6.328587 -0.255204 0.657061 29 6 0 5.157641 0.313099 -1.393434 30 6 0 6.348408 0.233654 -0.657674 31 6 0 7.583537 0.646726 -1.246551 32 1 0 -1.543336 -2.020639 1.053518 33 1 0 -0.298607 1.051321 1.156149 34 1 0 -1.723742 0.385126 1.987499 35 1 0 -0.125567 -2.143514 -1.657500 36 1 0 -1.792200 -2.676836 -1.352165 37 1 0 -0.433340 -3.525585 -0.587634 38 1 0 -0.968635 1.203509 -1.299696 39 1 0 -2.689895 0.035178 -2.525501 40 1 0 -5.988764 -1.212172 0.953024 41 1 0 -5.102123 -0.241716 -3.142311 42 1 0 -3.647409 2.040617 2.217588 43 1 0 3.080203 -1.234542 3.243036 44 1 0 -2.879195 4.322347 -1.179242 45 1 0 5.130926 -1.048361 2.236124 46 1 0 3.033770 -0.031077 -1.373141 47 1 0 7.253808 -0.322600 1.220376 48 1 0 5.177853 0.690756 -2.410802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559710 4.266599 6.299652 0.000000 5 N 4.998815 3.441241 6.054886 2.947509 0.000000 6 N 2.562493 5.323688 8.682361 3.059185 4.795210 7 N 5.880284 4.572851 6.349315 2.794067 1.350446 8 N 7.090412 4.600804 5.845517 4.737629 2.188837 9 N 9.348665 12.786537 15.666475 9.401980 11.023925 10 C 3.819913 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595656 2.907153 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149412 6.400368 2.815655 4.995524 15 C 1.750866 4.153215 7.826036 2.989773 4.285003 16 C 5.223334 1.355221 3.593833 3.736430 3.318722 17 C 6.226160 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238443 9.935472 4.302285 5.609715 19 C 6.538955 2.339440 2.347034 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138551 4.572965 21 C 5.876633 3.473831 5.731814 4.168592 1.341998 22 C 1.713969 5.994547 10.128738 5.049536 5.792116 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602627 11.069883 5.075485 6.561584 25 C 7.021411 5.090713 6.192243 3.991888 2.086369 26 C 4.708572 8.707208 12.385314 6.452544 7.717460 27 C 4.964609 7.998737 10.972963 4.763794 6.602229 28 C 6.082430 9.971764 13.471555 7.362471 8.728377 29 C 6.284088 9.357193 12.179872 5.931399 7.756063 30 C 6.762601 10.267216 13.381586 7.142128 8.748583 31 C 8.187967 11.652186 14.628423 8.364030 9.983913 32 H 2.799623 2.381621 6.073996 3.308868 4.055259 33 H 3.260588 3.879935 7.413525 2.557238 2.075300 34 H 3.274410 2.286754 6.393145 3.354398 2.058640 35 H 4.394228 4.989210 6.953532 2.516415 5.171827 36 H 4.824114 3.972142 5.470341 3.102527 5.121577 37 H 3.893256 4.674581 7.092397 3.844132 5.910813 38 H 5.154293 4.562742 6.351210 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327446 3.853969 40 H 6.955487 2.578363 2.609984 5.840426 5.031968 41 H 8.335921 5.200134 2.599297 4.761566 5.390486 42 H 5.764205 3.041657 5.746416 4.830854 2.129372 43 H 2.451573 6.802575 11.089160 6.083428 6.594736 44 H 7.967109 6.092792 6.628307 4.585797 3.127419 45 H 4.443003 8.699247 12.642757 6.964574 7.987388 46 H 4.885013 7.359816 10.033396 3.818044 5.915203 47 H 6.789381 10.842268 14.475490 8.408978 9.652545 48 H 7.107215 9.822887 12.280795 6.081746 8.045138 6 7 8 9 10 6 N 0.000000 7 N 5.102246 0.000000 8 N 6.962408 2.256502 0.000000 9 N 7.600457 10.645734 12.752809 0.000000 10 C 3.180959 2.946543 4.380332 10.280602 0.000000 11 C 2.481331 4.441188 5.821677 10.017985 1.556832 12 C 3.540594 2.417661 3.596303 10.323289 1.549594 13 C 4.625191 3.312598 4.120133 11.713266 1.531712 14 C 3.005893 5.362753 6.863181 10.067502 2.545410 15 C 1.296058 4.891707 6.454525 8.858748 2.527377 16 C 5.493764 4.140317 4.272346 12.835258 2.571047 17 C 5.436958 3.610969 4.434615 12.073205 2.543502 18 C 1.375158 5.966424 7.766619 6.859905 4.372918 19 C 6.825800 5.033743 4.722794 14.126719 3.861158 20 C 6.779371 4.596358 4.870403 13.425550 3.838605 21 C 6.037746 2.199207 1.322319 12.288504 3.504496 22 C 2.313810 6.415871 7.923592 7.771490 4.749072 23 C 7.357190 5.201338 4.986105 14.372410 4.327629 24 C 2.446966 6.678417 8.638375 5.392420 5.468737 25 C 6.415065 1.323830 1.353053 11.766592 4.038157 26 C 3.732534 7.885337 9.764842 4.832320 6.769547 27 C 2.823294 6.441351 8.571878 4.834790 5.502008 28 C 4.867139 8.735517 10.697471 3.509377 7.859319 29 C 4.207350 7.452571 9.616718 3.511854 6.793306 30 C 5.060503 8.545296 10.632870 2.592412 7.873157 31 C 6.455621 9.673771 11.778264 1.163095 9.187887 32 H 3.327577 4.928612 5.928365 10.927303 2.141985 33 H 2.959980 2.712983 4.211601 9.343099 2.162661 34 H 3.980187 3.297977 3.919007 10.976827 2.202735 35 H 2.758116 5.284294 7.046030 9.258779 2.814122 36 H 4.037985 5.455405 6.747178 11.013830 2.760630 37 H 3.259192 6.373848 7.828246 10.150126 3.496690 38 H 3.739736 1.953634 4.042726 9.569633 1.929140 39 H 5.192914 3.525425 4.780522 11.346986 2.703412 40 H 7.570206 5.852694 5.241098 14.983371 4.725388 41 H 7.517177 5.193805 5.485485 13.818743 4.710446 42 H 6.369785 3.226828 2.152147 12.899204 3.902478 43 H 3.357138 7.250612 8.661656 7.742306 5.762665 44 H 7.132252 2.102471 2.148144 11.956890 4.873165 45 H 4.091629 8.320677 10.051201 5.636786 7.076567 46 H 2.444196 5.663649 7.849881 5.658016 4.701790 47 H 5.835126 9.702595 11.605938 3.487270 8.848394 48 H 4.841717 7.569003 9.784007 3.491764 7.113589 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880422 3.850288 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853254 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371767 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729934 4.799967 2.439699 4.669315 6.144042 21 C 4.799371 2.524884 3.396943 5.990151 5.387964 22 C 3.912727 4.484227 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194128 6.515620 24 C 4.920591 5.483943 6.970593 5.317216 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132841 26 C 6.151603 6.644078 8.278201 6.580356 4.721849 27 C 5.190708 5.701169 6.951222 5.363705 4.109380 28 C 7.339795 7.762496 9.368955 7.652168 5.968764 29 C 6.551822 6.969501 8.214748 6.629806 5.495021 30 C 7.515408 7.907691 9.344764 7.677371 6.295498 31 C 8.888671 9.227599 10.637525 8.981036 7.706235 32 H 1.095328 2.815803 2.628406 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610200 34 H 2.741755 1.088957 2.866750 4.219558 3.051483 35 H 2.160799 4.173320 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728330 39 H 3.727193 3.887348 2.128965 3.585343 4.897900 40 H 5.167373 5.049529 3.426718 5.667198 6.473932 41 H 5.610796 5.714736 3.426387 5.366729 6.999421 42 H 4.960714 2.863730 3.701963 6.235201 5.548602 43 H 4.950110 5.345784 7.143918 5.831278 3.498589 44 H 6.420019 4.446006 4.796294 7.181278 6.979340 45 H 6.339339 6.843895 8.563870 6.879229 4.850104 46 H 4.531404 5.076834 6.085990 4.612383 3.697329 47 H 8.283447 8.680539 10.363700 8.624441 6.868947 48 H 7.015914 7.390546 8.451724 6.966301 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417148 4.103815 6.807889 4.130216 4.723703 22 C 6.633714 7.237394 1.373183 7.994898 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865158 7.703645 1.467805 9.218403 9.079861 25 C 4.582541 4.099700 7.261284 5.181078 4.747029 26 C 9.092605 9.071439 2.508776 10.460330 10.444089 27 C 8.030593 7.448693 2.476563 9.331252 8.825807 28 C 10.275563 10.049377 3.777757 11.633848 11.432990 29 C 9.344930 8.606025 3.756578 10.625778 9.969509 30 C 10.392746 9.845531 4.267536 11.713216 11.222278 31 C 11.731307 11.053829 5.696823 13.035219 12.418189 32 H 2.754046 3.835823 4.316415 3.981576 4.806942 33 H 4.122584 4.470535 3.576214 5.447885 5.721538 34 H 2.914149 4.171972 4.665157 4.198053 5.169109 35 H 4.575885 3.812388 4.067586 5.600030 4.977795 36 H 3.399731 2.967747 5.339086 4.184387 3.826428 37 H 4.577053 4.602295 4.331059 5.543170 5.560888 38 H 3.984041 2.882580 4.847207 5.034264 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638076 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320365 4.597805 7.070785 3.958585 5.097456 43 H 7.550588 8.273167 2.218366 8.902947 9.538850 44 H 5.463951 4.625816 7.983087 5.940671 5.159619 45 H 9.235519 9.481420 2.741140 10.607370 10.829533 46 H 7.247090 6.471931 2.660819 8.502544 7.838279 47 H 11.219616 11.088378 4.657048 12.587207 12.470977 48 H 9.670092 8.673519 4.626602 10.893242 10.000722 21 22 23 24 25 21 C 0.000000 22 C 6.829430 0.000000 23 C 4.713161 8.822863 0.000000 24 C 7.815462 2.537919 9.737219 0.000000 25 C 2.086972 7.640467 5.231008 7.968326 0.000000 26 C 8.917542 3.035367 11.051381 1.402877 9.143487 27 C 7.919644 3.766435 9.657661 1.403077 7.714491 28 C 9.954408 4.416508 12.138669 2.424502 9.966860 29 C 9.068095 4.950282 10.879326 2.424609 8.669221 30 C 10.025654 5.215754 12.064660 2.800011 9.754424 31 C 11.255654 6.621428 13.323849 4.229328 10.833252 32 H 4.794827 4.236005 4.840828 5.688540 5.922406 33 H 3.252650 3.763322 6.105228 4.577671 3.887588 34 H 2.649063 4.456844 5.153438 5.924509 4.131686 35 H 6.297634 4.863582 5.741085 4.854747 6.446500 36 H 5.964917 5.804039 4.338234 6.371785 6.410814 37 H 6.875217 4.702629 5.954684 5.379264 7.495093 38 H 3.676755 5.577999 5.087419 5.513403 3.139377 39 H 4.575439 7.201775 3.376996 7.304220 4.136879 40 H 4.611766 8.511838 2.163332 9.949847 5.906655 41 H 5.541811 9.383764 2.145451 9.744811 5.234350 42 H 1.080808 6.889372 4.799786 8.197960 3.146937 43 H 7.558629 1.081069 9.793959 2.946647 8.433476 44 H 3.131877 8.475287 5.779018 8.553489 1.081059 45 H 9.109952 2.745807 11.316194 2.163446 9.561136 46 H 7.254062 4.022266 8.733378 2.146481 6.938847 47 H 10.842981 5.084528 13.140596 3.409980 10.914714 48 H 9.361508 5.891437 11.013600 3.410165 8.730223 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812781 6.127527 8.077197 7.505797 8.383891 33 H 5.690315 4.832200 6.773168 6.067618 6.938396 34 H 6.973443 6.357895 8.186580 7.667420 8.495851 35 H 6.174801 4.652538 7.111893 5.832406 6.968711 36 H 7.656768 6.333039 8.709103 7.565824 8.673105 37 H 6.516038 5.584921 7.613693 6.829632 7.754282 38 H 6.856321 5.120983 7.694556 6.191354 7.408908 39 H 8.699058 6.870085 9.567970 7.933639 9.231419 40 H 11.135135 10.169970 12.358015 11.492374 12.525597 41 H 11.131711 9.360055 12.045602 10.422530 11.726638 42 H 9.235064 8.464909 10.355026 9.672265 10.556923 43 H 2.934249 4.309066 4.265955 5.311101 5.296442 44 H 9.730956 8.148914 10.445537 8.983913 10.106340 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250143 3.316145 0.000000 34 H 9.856620 2.587000 1.779317 0.000000 35 H 8.208813 3.061827 4.260696 4.715315 0.000000 36 H 9.947947 2.505960 4.735146 4.531407 1.776323 37 H 9.061604 2.488038 4.899694 4.856965 1.774671 38 H 8.570442 4.032744 2.550152 3.470676 3.470065 39 H 10.370781 4.283731 4.506146 4.628508 3.475040 40 H 13.874473 4.519463 6.127198 4.670323 6.485315 41 H 12.857262 5.782258 6.574380 6.174248 5.530606 42 H 11.835428 4.719744 3.649635 2.548351 6.702733 43 H 6.631408 5.175814 4.582207 5.222795 5.926082 44 H 11.089792 6.855888 4.776306 5.183149 7.044044 45 H 4.584500 6.847602 5.920713 7.007366 6.632525 46 H 4.601719 5.549498 4.321300 5.839610 3.811123 47 H 2.670963 8.961078 7.676637 9.038017 8.127304 48 H 2.672963 8.032905 6.545591 8.189657 6.060266 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088299 4.639655 2.414608 0.000000 40 H 5.007024 6.211944 6.009323 4.953640 0.000000 41 H 4.482189 6.253615 4.750750 2.505188 4.301126 42 H 6.199944 7.012997 4.499764 5.237892 4.202583 43 H 6.851014 5.680484 6.555425 8.257254 9.353653 44 H 7.085197 8.241496 3.659495 4.497562 6.696781 45 H 7.966017 6.713517 7.401188 9.220215 11.194673 46 H 5.503677 4.984923 4.189134 5.838893 9.392132 47 H 9.694877 8.521752 8.734319 10.631878 13.275110 48 H 7.813003 7.251687 6.267119 7.895847 11.816505 41 42 43 44 45 41 H 0.000000 42 H 6.004478 0.000000 43 H 10.426352 7.552416 0.000000 44 H 5.442951 4.163520 9.270921 0.000000 45 H 11.588508 9.305982 2.292161 10.230898 0.000000 46 H 8.328690 7.862787 4.770699 7.345275 4.296478 47 H 13.103763 11.198918 4.726708 11.402257 2.462742 48 H 10.348068 10.056310 6.330307 8.923072 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991252758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4447768951 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000001 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3179. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3188 639. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2406 757. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000236 -0.000000657 -0.000000505 2 9 0.000000191 -0.000000204 0.000000255 3 9 -0.000000275 0.000000894 0.000000780 4 8 -0.000000141 0.000000352 0.000000195 5 7 0.000000204 -0.000000036 0.000000942 6 7 -0.000000091 -0.000000151 -0.000000479 7 7 0.000000160 0.000000186 0.000000857 8 7 0.000000333 -0.000000038 0.000001463 9 7 -0.000000190 -0.000000221 -0.000000952 10 6 -0.000000029 0.000000121 0.000000181 11 6 -0.000000072 -0.000000014 -0.000000269 12 6 0.000000255 -0.000000254 0.000000420 13 6 -0.000000103 0.000000339 0.000000327 14 6 -0.000000318 0.000000293 -0.000000557 15 6 0.000000111 -0.000000361 -0.000000474 16 6 0.000000046 0.000000162 0.000000393 17 6 -0.000000253 0.000000713 0.000000459 18 6 0.000000047 -0.000000470 -0.000000652 19 6 -0.000000036 0.000000336 0.000000534 20 6 -0.000000316 0.000000910 0.000000591 21 6 0.000000376 -0.000000054 0.000001138 22 6 0.000000280 -0.000000912 -0.000000632 23 6 -0.000000208 0.000000711 0.000000641 24 6 0.000000070 -0.000000428 -0.000000682 25 6 0.000000281 0.000000413 0.000001427 26 6 0.000000134 -0.000000729 -0.000000881 27 6 -0.000000145 -0.000000102 -0.000000588 28 6 0.000000069 -0.000000670 -0.000000929 29 6 -0.000000175 -0.000000042 -0.000000668 30 6 -0.000000065 -0.000000319 -0.000000838 31 6 -0.000000040 -0.000000229 -0.000000944 32 1 0.000000009 -0.000000172 -0.000000293 33 1 0.000000257 -0.000000286 0.000000333 34 1 0.000000329 -0.000000397 0.000000351 35 1 -0.000000392 0.000000428 -0.000000527 36 1 -0.000000384 0.000000475 -0.000000431 37 1 -0.000000337 0.000000169 -0.000000848 38 1 -0.000000081 0.000000415 0.000000472 39 1 -0.000000352 0.000000854 0.000000411 40 1 0.000000057 0.000000189 0.000000559 41 1 -0.000000463 0.000001200 0.000000682 42 1 0.000000508 -0.000000303 0.000001041 43 1 0.000000393 -0.000001107 -0.000000755 44 1 0.000000169 0.000000514 0.000001561 45 1 0.000000252 -0.000000988 -0.000001006 46 1 -0.000000192 0.000000118 -0.000000430 47 1 0.000000176 -0.000000882 -0.000001108 48 1 -0.000000285 0.000000235 -0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001561 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000017 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= -2.18D-11 DEPred=-6.04D-11 R= 3.61D-01 Trust test= 3.61D-01 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-4.66978365D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 -0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88478 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 -0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 -0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84285 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99483 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 0.00000 0.00000 0.00000 0.00000 -0.83183 D35 1.21861 -0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 0.00000 0.00000 0.00000 0.00000 -3.04498 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04855 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88657 -0.00000 0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92454 D67 -0.14732 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 0.00000 0.00000 0.00000 0.00000 3.01168 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 -0.00000 -0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12872 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D89 -2.95824 -0.00000 0.00000 -0.00001 -0.00001 -2.95824 D90 0.18621 -0.00000 0.00000 -0.00001 -0.00001 0.18621 D91 0.20052 -0.00000 0.00000 -0.00001 -0.00001 0.20051 D92 -2.93822 -0.00000 0.00000 -0.00001 -0.00001 -2.93823 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00000 -0.00000 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11829 0.00000 0.00000 -0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00753 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.996525D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748106 -1.666340 2.622482 2 9 0 -3.555399 -0.966415 1.769292 3 9 0 -6.962337 -0.892106 -1.447337 4 8 0 -0.771058 0.250111 -1.225933 5 7 0 -2.107291 1.983593 0.748233 6 7 0 1.548477 -1.080828 0.259654 7 7 0 -1.831405 2.689223 -0.369657 8 7 0 -3.692641 3.487773 0.625290 9 7 0 8.589022 0.983214 -1.724638 10 6 0 -1.492579 -0.226752 -0.115882 11 6 0 -0.878225 -1.597555 0.293008 12 6 0 -1.353534 0.788750 1.046298 13 6 0 -2.971504 -0.419542 -0.464818 14 6 0 -0.803504 -2.546898 -0.904053 15 6 0 0.481441 -1.427268 0.908637 16 6 0 -3.932299 -0.775424 0.481623 17 6 0 -3.422677 -0.232973 -1.772410 18 6 0 2.645160 -0.978009 1.082925 19 6 0 -5.275447 -0.939934 0.183822 20 6 0 -4.760320 -0.388424 -2.123523 21 6 0 -3.225110 2.461876 1.316287 22 6 0 2.398283 -1.257581 2.404486 23 6 0 -5.667544 -0.739278 -1.133408 24 6 0 3.930255 -0.573914 0.500098 25 6 0 -2.810319 3.580033 -0.396350 26 6 0 5.129163 -0.655831 1.223959 27 6 0 3.962956 -0.088765 -0.816028 28 6 0 6.328587 -0.255198 0.657063 29 6 0 5.157643 0.313091 -1.393437 30 6 0 6.348409 0.233652 -0.657674 31 6 0 7.583538 0.646724 -1.246552 32 1 0 -1.543336 -2.020639 1.053516 33 1 0 -0.298607 1.051320 1.156149 34 1 0 -1.723741 0.385124 1.987499 35 1 0 -0.125567 -2.143513 -1.657501 36 1 0 -1.792199 -2.676835 -1.352167 37 1 0 -0.433340 -3.525585 -0.587636 38 1 0 -0.968635 1.203510 -1.299696 39 1 0 -2.689895 0.035179 -2.525501 40 1 0 -5.988764 -1.212172 0.953023 41 1 0 -5.102123 -0.241714 -3.142311 42 1 0 -3.647409 2.040614 2.217590 43 1 0 3.080203 -1.234543 3.243036 44 1 0 -2.879197 4.322348 -1.179237 45 1 0 5.130924 -1.048349 2.236128 46 1 0 3.033772 -0.031088 -1.373145 47 1 0 7.253806 -0.322590 1.220380 48 1 0 5.177856 0.690744 -2.410806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442745 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559708 4.266599 6.299652 0.000000 5 N 4.998812 3.441240 6.054886 2.947510 0.000000 6 N 2.562493 5.323687 8.682361 3.059185 4.795209 7 N 5.880281 4.572850 6.349313 2.794068 1.350446 8 N 7.090408 4.600801 5.845514 4.737630 2.188836 9 N 9.348665 12.786538 15.666476 9.401981 11.023927 10 C 3.819911 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595652 2.907152 6.364131 2.406750 1.443829 13 C 4.992136 2.373025 4.137077 2.422745 2.827262 14 C 3.952129 4.149412 6.400368 2.815655 4.995524 15 C 1.750866 4.153214 7.826036 2.989773 4.285002 16 C 5.223332 1.355221 3.593833 3.736430 3.318721 17 C 6.226158 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935472 4.302284 5.609714 19 C 6.538954 2.339440 2.347034 4.867560 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876628 3.473829 5.731813 4.168592 1.341998 22 C 1.713969 5.994546 10.128738 5.049535 5.792115 23 C 7.491777 3.597001 1.341043 4.996301 4.861070 24 C 3.977937 7.602626 11.069883 5.075485 6.561584 25 C 7.021407 5.090711 6.192242 3.991889 2.086369 26 C 4.708572 8.707207 12.385314 6.452543 7.717457 27 C 4.964610 7.998738 10.972964 4.763796 6.602233 28 C 6.082430 9.971763 13.471555 7.362470 8.728375 29 C 6.284088 9.357194 12.179873 5.931401 7.756068 30 C 6.762602 10.267216 13.381586 7.142128 8.748584 31 C 8.187967 11.652186 14.628424 8.364030 9.983915 32 H 2.799623 2.381621 6.073996 3.308868 4.055259 33 H 3.260585 3.879935 7.413525 2.557238 2.075300 34 H 3.274406 2.286754 6.393146 3.354398 2.058640 35 H 4.394229 4.989210 6.953533 2.516415 5.171827 36 H 4.824115 3.972142 5.470342 3.102527 5.121577 37 H 3.893258 4.674581 7.092398 3.844133 5.910813 38 H 5.154291 4.562742 6.351210 0.976446 2.469632 39 H 6.420027 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031966 41 H 8.335920 5.200134 2.599297 4.761566 5.390486 42 H 5.764200 3.041655 5.746415 4.830854 2.129372 43 H 2.451573 6.802575 11.089160 6.083428 6.594736 44 H 7.967106 6.092790 6.628305 4.585798 3.127419 45 H 4.443003 8.699245 12.642757 6.964572 7.987382 46 H 4.885013 7.359818 10.033397 3.818047 5.915211 47 H 6.789381 10.842266 14.475490 8.408977 9.652541 48 H 7.107216 9.822888 12.280797 6.081748 8.045145 6 7 8 9 10 6 N 0.000000 7 N 5.102246 0.000000 8 N 6.962408 2.256502 0.000000 9 N 7.600457 10.645738 12.752812 0.000000 10 C 3.180959 2.946543 4.380332 10.280603 0.000000 11 C 2.481331 4.441188 5.821676 10.017985 1.556832 12 C 3.540593 2.417661 3.596303 10.323290 1.549594 13 C 4.625191 3.312597 4.120131 11.713267 1.531712 14 C 3.005893 5.362753 6.863181 10.067502 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493764 4.140315 4.272344 12.835258 2.571047 17 C 5.436958 3.610969 4.434614 12.073206 2.543502 18 C 1.375158 5.966424 7.766618 6.859905 4.372918 19 C 6.825800 5.033741 4.722791 14.126720 3.861158 20 C 6.779371 4.596357 4.870402 13.425551 3.838605 21 C 6.037745 2.199207 1.322319 12.288506 3.504496 22 C 2.313810 6.415871 7.923590 7.771491 4.749071 23 C 7.357190 5.201337 4.986103 14.372411 4.327629 24 C 2.446966 6.678418 8.638375 5.392421 5.468737 25 C 6.415065 1.323831 1.353053 11.766596 4.038157 26 C 3.732534 7.885334 9.764839 4.832320 6.769546 27 C 2.823294 6.441357 8.571883 4.834790 5.502010 28 C 4.867139 8.735515 10.697469 3.509378 7.859319 29 C 4.207350 7.452577 9.616724 3.511854 6.793308 30 C 5.060503 8.545298 10.632872 2.592412 7.873157 31 C 6.455622 9.673774 11.778267 1.163095 9.187888 32 H 3.327577 4.928611 5.928364 10.927303 2.141985 33 H 2.959979 2.712984 4.211601 9.343100 2.162661 34 H 3.980185 3.297977 3.919007 10.976828 2.202735 35 H 2.758116 5.284294 7.046030 9.258779 2.814123 36 H 4.037985 5.455405 6.747178 11.013830 2.760630 37 H 3.259193 6.373848 7.828245 10.150125 3.496690 38 H 3.739735 1.953635 4.042727 9.569634 1.929140 39 H 5.192914 3.525424 4.780522 11.346987 2.703412 40 H 7.570206 5.852692 5.241095 14.983372 4.725388 41 H 7.517177 5.193804 5.485484 13.818744 4.710446 42 H 6.369784 3.226828 2.152147 12.899206 3.902478 43 H 3.357138 7.250612 8.661655 7.742307 5.762665 44 H 7.132252 2.102471 2.148145 11.956895 4.873166 45 H 4.091630 8.320672 10.051194 5.636786 7.076565 46 H 2.444195 5.663659 7.849889 5.658017 4.701793 47 H 5.835127 9.702592 11.605934 3.487270 8.848392 48 H 4.841716 7.569012 9.784016 3.491764 7.113591 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601161 4.884311 18 C 3.663611 4.371765 5.852718 4.278175 2.216729 19 C 4.447465 4.371911 2.449428 4.874841 5.822767 20 C 4.729935 4.799967 2.439699 4.669315 6.144042 21 C 4.799370 2.524884 3.396943 5.990150 5.387963 22 C 3.912727 4.484226 6.145716 4.781236 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515620 24 C 4.920591 5.483942 6.970593 5.317216 3.576232 25 C 5.569167 3.463338 4.003407 6.467175 6.132841 26 C 6.151603 6.644075 8.278200 6.580357 4.721849 27 C 5.190708 5.701172 6.951223 5.363703 4.109380 28 C 7.339795 7.762494 9.368955 7.652169 5.968764 29 C 6.551822 6.969504 8.214749 6.629804 5.495021 30 C 7.515408 7.907691 9.344765 7.677371 6.295498 31 C 8.888671 9.227600 10.637525 8.981036 7.706235 32 H 1.095328 2.815803 2.628406 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219557 3.051481 35 H 2.160799 4.173320 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728330 39 H 3.727193 3.887348 2.128965 3.585343 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473932 41 H 5.610796 5.714736 3.426387 5.366730 6.999421 42 H 4.960713 2.863730 3.701963 6.235200 5.548601 43 H 4.950110 5.345783 7.143918 5.831278 3.498589 44 H 6.420020 4.446006 4.796293 7.181279 6.979341 45 H 6.339339 6.843890 8.563869 6.879232 4.850104 46 H 4.531403 5.076840 6.085992 4.612379 3.697329 47 H 8.283447 8.680536 10.363699 8.624443 6.868947 48 H 7.015914 7.390550 8.451726 6.966297 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417147 4.103815 6.807888 4.130214 4.723703 22 C 6.633713 7.237394 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387978 24 C 7.865157 7.703645 1.467805 9.218403 9.079862 25 C 4.582540 4.099700 7.261284 5.181077 4.747029 26 C 9.092604 9.071438 2.508776 10.460330 10.444089 27 C 8.030594 7.448694 2.476563 9.331253 8.825808 28 C 10.275562 10.049377 3.777757 11.633848 11.432990 29 C 9.344931 8.606026 3.756578 10.625779 9.969510 30 C 10.392746 9.845531 4.267536 11.713216 11.222279 31 C 11.731308 11.053830 5.696823 13.035220 12.418190 32 H 2.754046 3.835823 4.316415 3.981576 4.806942 33 H 4.122584 4.470535 3.576213 5.447885 5.721538 34 H 2.914149 4.171972 4.665155 4.198053 5.169109 35 H 4.575885 3.812388 4.067587 5.600031 4.977796 36 H 3.399732 2.967747 5.339086 4.184388 3.826429 37 H 4.577053 4.602295 4.331060 5.543171 5.560889 38 H 3.984041 2.882580 4.847207 5.034264 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084566 42 H 3.320364 4.597805 7.070783 3.958584 5.097456 43 H 7.550587 8.273167 2.218366 8.902947 9.538850 44 H 5.463950 4.625816 7.983087 5.940669 5.159619 45 H 9.235518 9.481420 2.741141 10.607369 10.829532 46 H 7.247092 6.471932 2.660819 8.502545 7.838280 47 H 11.219615 11.088378 4.657048 12.587206 12.470976 48 H 9.670094 8.673521 4.626602 10.893243 10.000724 21 22 23 24 25 21 C 0.000000 22 C 6.829429 0.000000 23 C 4.713160 8.822863 0.000000 24 C 7.815462 2.537919 9.737219 0.000000 25 C 2.086972 7.640466 5.231007 7.968327 0.000000 26 C 8.917539 3.035366 11.051381 1.402877 9.143484 27 C 7.919648 3.766436 9.657662 1.403077 7.714497 28 C 9.954406 4.416508 12.138669 2.424502 9.966858 29 C 9.068099 4.950282 10.879327 2.424609 8.669227 30 C 10.025655 5.215754 12.064661 2.800012 9.754427 31 C 11.255656 6.621429 13.323850 4.229328 10.833255 32 H 4.794826 4.236005 4.840828 5.688540 5.922405 33 H 3.252650 3.763321 6.105228 4.577670 3.887588 34 H 2.649063 4.456842 5.153439 5.924507 4.131686 35 H 6.297634 4.863582 5.741086 4.854747 6.446501 36 H 5.964917 5.804039 4.338235 6.371785 6.410815 37 H 6.875216 4.702629 5.954685 5.379265 7.495093 38 H 3.676756 5.577999 5.087419 5.513403 3.139378 39 H 4.575440 7.201775 3.376996 7.304220 4.136880 40 H 4.611765 8.511837 2.163332 9.949847 5.906653 41 H 5.541811 9.383764 2.145451 9.744811 5.234350 42 H 1.080808 6.889370 4.799785 8.197959 3.146937 43 H 7.558627 1.081069 9.793959 2.946647 8.433475 44 H 3.131877 8.475287 5.779017 8.553490 1.081059 45 H 9.109945 2.745806 11.316193 2.163446 9.561130 46 H 7.254070 4.022266 8.733379 2.146481 6.938856 47 H 10.842977 5.084527 13.140595 3.409980 10.914710 48 H 9.361516 5.891437 11.013601 3.410166 8.730233 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812781 6.127527 8.077198 7.505797 8.383891 33 H 5.690311 4.832204 6.773165 6.067621 6.938397 34 H 6.973440 6.357897 8.186577 7.667422 8.495851 35 H 6.174802 4.652535 7.111894 5.832404 6.968710 36 H 7.656770 6.333037 8.709104 7.565822 8.673105 37 H 6.516041 5.584918 7.613695 6.829629 7.754281 38 H 6.856319 5.120986 7.694555 6.191357 7.408909 39 H 8.699058 6.870086 9.567970 7.933640 9.231419 40 H 11.135134 10.169971 12.358014 11.492375 12.525597 41 H 11.131711 9.360055 12.045602 10.422531 11.726639 42 H 9.235060 8.464913 10.355023 9.672269 10.556923 43 H 2.934249 4.309067 4.265955 5.311102 5.296443 44 H 9.730953 8.148920 10.445535 8.983920 10.106343 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250144 3.316145 0.000000 34 H 9.856620 2.587000 1.779317 0.000000 35 H 8.208812 3.061827 4.260696 4.715315 0.000000 36 H 9.947947 2.505960 4.735146 4.531407 1.776323 37 H 9.061603 2.488038 4.899694 4.856964 1.774671 38 H 8.570443 4.032744 2.550152 3.470676 3.470065 39 H 10.370782 4.283731 4.506146 4.628508 3.475040 40 H 13.874473 4.519464 6.127197 4.670323 6.485315 41 H 12.857263 5.782258 6.574379 6.174249 5.530607 42 H 11.835429 4.719743 3.649635 2.548350 6.702733 43 H 6.631409 5.175814 4.582207 5.222793 5.926082 44 H 11.089796 6.855888 4.776306 5.183149 7.044046 45 H 4.584500 6.847603 5.920707 7.007360 6.632528 46 H 4.601719 5.549497 4.321306 5.839614 3.811118 47 H 2.670963 8.961079 7.676633 9.038013 8.127306 48 H 2.672964 8.032904 6.545596 8.189660 6.060262 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812267 0.000000 39 H 3.088299 4.639656 2.414608 0.000000 40 H 5.007025 6.211944 6.009323 4.953640 0.000000 41 H 4.482189 6.253616 4.750750 2.505188 4.301126 42 H 6.199943 7.012996 4.499764 5.237892 4.202581 43 H 6.851014 5.680484 6.555425 8.257254 9.353653 44 H 7.085198 8.241496 3.659496 4.497563 6.696779 45 H 7.966020 6.713522 7.401185 9.220215 11.194671 46 H 5.503673 4.984917 4.189139 5.838894 9.392134 47 H 9.694880 8.521756 8.734317 10.631878 13.275109 48 H 7.813000 7.251682 6.267124 7.895849 11.816507 41 42 43 44 45 41 H 0.000000 42 H 6.004478 0.000000 43 H 10.426352 7.552414 0.000000 44 H 5.442951 4.163520 9.270921 0.000000 45 H 11.588508 9.305975 2.292158 10.230892 0.000000 46 H 8.328691 7.862793 4.770700 7.345285 4.296478 47 H 13.103763 11.198914 4.726707 11.402253 2.462742 48 H 10.348069 10.056317 6.330309 8.923083 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631487 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992289590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448805700 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3128. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 809 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1866. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 809 242. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000278 -0.000000942 -0.000000622 2 9 0.000000163 -0.000000193 0.000000197 3 9 -0.000000330 0.000000884 0.000000763 4 8 -0.000000164 0.000000364 0.000000196 5 7 0.000000110 -0.000000109 0.000001047 6 7 -0.000000259 -0.000000363 -0.000000474 7 7 0.000000343 0.000000328 0.000000952 8 7 0.000000530 0.000000069 0.000001626 9 7 -0.000000191 -0.000000213 -0.000000953 10 6 -0.000000071 0.000000097 0.000000195 11 6 -0.000000030 -0.000000019 -0.000000196 12 6 0.000000277 -0.000000269 0.000000405 13 6 -0.000000158 0.000000338 0.000000315 14 6 -0.000000312 0.000000307 -0.000000519 15 6 0.000000095 -0.000000084 -0.000000481 16 6 0.000000121 0.000000171 0.000000386 17 6 -0.000000189 0.000000703 0.000000535 18 6 0.000000095 -0.000000550 -0.000000718 19 6 -0.000000006 0.000000334 0.000000575 20 6 -0.000000297 0.000000919 0.000000545 21 6 0.000000329 -0.000000051 0.000001010 22 6 0.000000193 -0.000000723 -0.000000482 23 6 -0.000000204 0.000000710 0.000000673 24 6 0.000000104 -0.000000445 -0.000000719 25 6 0.000000000 0.000000264 0.000001250 26 6 0.000000315 -0.000000717 -0.000000871 27 6 -0.000000079 -0.000000027 -0.000000713 28 6 0.000000100 -0.000000603 -0.000001214 29 6 0.000000069 -0.000000008 -0.000000518 30 6 0.000000015 -0.000000295 -0.000000876 31 6 -0.000000413 -0.000000356 -0.000000764 32 1 0.000000039 -0.000000171 -0.000000331 33 1 0.000000233 -0.000000266 0.000000332 34 1 0.000000334 -0.000000369 0.000000330 35 1 -0.000000398 0.000000419 -0.000000529 36 1 -0.000000369 0.000000477 -0.000000426 37 1 -0.000000343 0.000000179 -0.000000865 38 1 -0.000000080 0.000000404 0.000000460 39 1 -0.000000362 0.000000854 0.000000405 40 1 0.000000050 0.000000189 0.000000558 41 1 -0.000000473 0.000001199 0.000000669 42 1 0.000000525 -0.000000298 0.000001010 43 1 0.000000436 -0.000001074 -0.000000708 44 1 0.000000181 0.000000514 0.000001563 45 1 0.000000237 -0.000001024 -0.000000982 46 1 -0.000000226 0.000000132 -0.000000418 47 1 0.000000104 -0.000000911 -0.000001122 48 1 -0.000000325 0.000000228 -0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001626 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000057 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 Trust test= 0.00D+00 RLast= 1.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-4.79888593D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 -0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95711 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A19 1.91059 0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 -0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 -0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00527 D2 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D4 3.12487 -0.00000 0.00000 -0.00001 -0.00001 3.12486 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75877 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00001 -0.00001 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04498 -0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00001 0.00001 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00001 0.00001 -2.23445 D66 0.92454 -0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00001 0.00001 -0.14731 D68 3.01168 -0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 0.00001 0.00001 -3.12475 D87 3.12872 0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95824 0.00000 0.00000 0.00006 0.00006 -2.95818 D90 0.18621 0.00000 0.00000 0.00006 0.00006 0.18627 D91 0.20051 0.00000 0.00000 0.00007 0.00007 0.20058 D92 -2.93823 0.00000 0.00000 0.00007 0.00007 -2.93816 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01172 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.220463D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748110 -1.666345 2.622488 2 9 0 -3.555398 -0.966398 1.769301 3 9 0 -6.962339 -0.892113 -1.447325 4 8 0 -0.771059 0.250095 -1.225939 5 7 0 -2.107284 1.983599 0.748213 6 7 0 1.548475 -1.080831 0.259659 7 7 0 -1.831394 2.689219 -0.369682 8 7 0 -3.692631 3.487780 0.625255 9 7 0 8.589012 0.983245 -1.724626 10 6 0 -1.492579 -0.226756 -0.115882 11 6 0 -0.878227 -1.597558 0.293018 12 6 0 -1.353530 0.788756 1.046288 13 6 0 -2.971504 -0.419546 -0.464814 14 6 0 -0.803509 -2.546909 -0.904037 15 6 0 0.481440 -1.427269 0.908644 16 6 0 -3.932298 -0.775418 0.481630 17 6 0 -3.422678 -0.232989 -1.772408 18 6 0 2.645159 -0.978013 1.082928 19 6 0 -5.275447 -0.939928 0.183833 20 6 0 -4.760322 -0.388441 -2.123518 21 6 0 -3.225104 2.461887 1.316260 22 6 0 2.398286 -1.257584 2.404489 23 6 0 -5.667546 -0.739284 -1.133399 24 6 0 3.930254 -0.573915 0.500099 25 6 0 -2.810308 3.580029 -0.396385 26 6 0 5.129172 -0.655903 1.223934 27 6 0 3.962941 -0.088691 -0.815999 28 6 0 6.328594 -0.255262 0.657041 29 6 0 5.157626 0.313175 -1.393404 30 6 0 6.348403 0.233667 -0.657667 31 6 0 7.583530 0.646747 -1.246541 32 1 0 -1.543338 -2.020635 1.053530 33 1 0 -0.298602 1.051325 1.156136 34 1 0 -1.723737 0.385139 1.987494 35 1 0 -0.125571 -2.143530 -1.657488 36 1 0 -1.792204 -2.676848 -1.352148 37 1 0 -0.433345 -3.525594 -0.587613 38 1 0 -0.968631 1.203495 -1.299708 39 1 0 -2.689897 0.035155 -2.525502 40 1 0 -5.988764 -1.212158 0.953037 41 1 0 -5.102126 -0.241740 -3.142307 42 1 0 -3.647405 2.040634 2.217566 43 1 0 3.080208 -1.234539 3.243037 44 1 0 -2.879184 4.322337 -1.179279 45 1 0 5.130942 -1.048485 2.236079 46 1 0 3.033749 -0.030963 -1.373097 47 1 0 7.253823 -0.322709 1.220337 48 1 0 5.177830 0.690887 -2.410752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442750 0.000000 3 F 8.752933 4.686091 0.000000 4 O 4.559716 4.266598 6.299651 0.000000 5 N 4.998827 3.441240 6.054888 2.947509 0.000000 6 N 2.562494 5.323686 8.682359 3.059183 4.795205 7 N 5.880294 4.572852 6.349319 2.794067 1.350446 8 N 7.090425 4.600801 5.845514 4.737626 2.188836 9 N 9.348662 12.786529 15.666474 9.401975 11.023901 10 C 3.819918 2.890710 5.668661 1.407198 2.451569 11 C 2.841853 3.121701 6.367328 2.394272 3.813458 12 C 3.595666 2.907152 6.364131 2.406750 1.443829 13 C 4.992141 2.373025 4.137077 2.422744 2.827263 14 C 3.952125 4.149414 6.400367 2.815654 4.995523 15 C 1.750866 4.153215 7.826036 2.989774 4.285003 16 C 5.223336 1.355221 3.593833 3.736429 3.318722 17 C 6.226162 3.619283 3.615152 2.750106 3.605143 18 C 2.538276 6.238441 9.935471 4.302286 5.609715 19 C 6.538957 2.339440 2.347034 4.867559 4.347734 20 C 7.382441 4.115813 2.357923 4.138550 4.572966 21 C 5.876645 3.473828 5.731811 4.168590 1.341998 22 C 1.713969 5.994548 10.128739 5.049540 5.792122 23 C 7.491779 3.597001 1.341043 4.996300 4.861071 24 C 3.977936 7.602624 11.069882 5.075484 6.561578 25 C 7.021422 5.090712 6.192244 3.991886 2.086369 26 C 4.708572 8.707214 12.385316 6.452553 7.717485 27 C 4.964607 7.998722 10.972958 4.763778 6.602180 28 C 6.082429 9.971767 13.471557 7.362478 8.728394 29 C 6.284085 9.357179 12.179868 5.931385 7.756015 30 C 6.762599 10.267210 13.381584 7.142124 8.748566 31 C 8.187964 11.652178 14.628422 8.364025 9.983892 32 H 2.799622 2.381623 6.073995 3.308868 4.055261 33 H 3.260602 3.879935 7.413525 2.557238 2.075299 34 H 3.274420 2.286754 6.393146 3.354398 2.058640 35 H 4.394225 4.989211 6.953532 2.516412 5.171825 36 H 4.824111 3.972145 5.470341 3.102525 5.121577 37 H 3.893250 4.674585 7.092397 3.844131 5.910813 38 H 5.154299 4.562742 6.351213 0.976446 2.469630 39 H 6.420030 4.494167 4.502894 2.327445 3.853969 40 H 6.955488 2.578363 2.609984 5.840425 5.031968 41 H 8.335923 5.200134 2.599297 4.761566 5.390487 42 H 5.764218 3.041652 5.746409 4.830852 2.129372 43 H 2.451575 6.802577 11.089161 6.083432 6.594742 44 H 7.967120 6.092791 6.628310 4.585796 3.127420 45 H 4.443004 8.699260 12.642760 6.964589 7.987440 46 H 4.885010 7.359793 10.033388 3.818012 5.915119 47 H 6.789381 10.842276 14.475493 8.408989 9.652579 48 H 7.107212 9.822866 12.280789 6.081723 8.045064 6 7 8 9 10 6 N 0.000000 7 N 5.102241 0.000000 8 N 6.962403 2.256502 0.000000 9 N 7.600458 10.645707 12.752780 0.000000 10 C 3.180956 2.946544 4.380330 10.280595 0.000000 11 C 2.481331 4.441189 5.821676 10.017986 1.556832 12 C 3.540590 2.417661 3.596303 10.323272 1.549594 13 C 4.625189 3.312601 4.120130 11.713261 1.531712 14 C 3.005894 5.362753 6.863179 10.067512 2.545410 15 C 1.296057 4.891707 6.454524 8.858748 2.527377 16 C 5.493762 4.140319 4.272343 12.835252 2.571047 17 C 5.436957 3.610973 4.434611 12.073202 2.543502 18 C 1.375158 5.966422 7.766618 6.859904 4.372918 19 C 6.825798 5.033746 4.722791 14.126714 3.861158 20 C 6.779370 4.596363 4.870400 13.425549 3.838605 21 C 6.037741 2.199207 1.322318 12.288479 3.504494 22 C 2.313811 6.415877 7.923599 7.771486 4.749075 23 C 7.357188 5.201342 4.986102 14.372408 4.327629 24 C 2.446966 6.678409 8.638368 5.392419 5.468735 25 C 6.415060 1.323831 1.353053 11.766563 4.038156 26 C 3.732530 7.885362 9.764872 4.832319 6.769554 27 C 2.823301 6.441296 8.571822 4.834789 5.501993 28 C 4.867137 8.735533 10.697492 3.509377 7.859324 29 C 4.207356 7.452516 9.616660 3.511853 6.793292 30 C 5.060504 8.545276 10.632850 2.592412 7.873152 31 C 6.455622 9.673746 11.778239 1.163095 9.187881 32 H 3.327577 4.928614 5.928365 10.927304 2.141986 33 H 2.959975 2.712982 4.211601 9.343078 2.162661 34 H 3.980182 3.297977 3.919007 10.976810 2.202735 35 H 2.758118 5.284292 7.046026 9.258791 2.814121 36 H 4.037986 5.455405 6.747175 11.013840 2.760630 37 H 3.259194 6.373848 7.828244 10.150141 3.496689 38 H 3.739732 1.953634 4.042724 9.569619 1.929141 39 H 5.192912 3.525428 4.780519 11.346985 2.703412 40 H 7.570204 5.852697 5.241095 14.983365 4.725387 41 H 7.517176 5.193810 5.485482 13.818743 4.710446 42 H 6.369782 3.226827 2.152146 12.899181 3.902476 43 H 3.357139 7.250617 8.661664 7.742298 5.762668 44 H 7.132246 2.102472 2.148144 11.956859 4.873165 45 H 4.091620 8.320730 10.051264 5.636787 7.076581 46 H 2.444208 5.663554 7.849786 5.658015 4.701762 47 H 5.835122 9.702630 11.605981 3.487270 8.848403 48 H 4.841724 7.568917 9.783916 3.491763 7.113568 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880422 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601159 4.884311 18 C 3.663611 4.371765 5.852717 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669313 6.144041 21 C 4.799370 2.524885 3.396939 5.990148 5.387964 22 C 3.912727 4.484233 6.145719 4.781234 2.437344 23 C 5.070392 5.069188 2.796047 5.194128 6.515619 24 C 4.920591 5.483937 6.970592 5.317218 3.576232 25 C 5.569167 3.463338 4.003406 6.467172 6.132841 26 C 6.151598 6.644097 8.278206 6.580339 4.721845 27 C 5.190714 5.701131 6.951211 5.363733 4.109384 28 C 7.339792 7.762508 9.368958 7.652157 5.968762 29 C 6.551827 6.969464 8.214738 6.629833 5.495024 30 C 7.515409 7.907677 9.344761 7.677378 6.295498 31 C 8.888672 9.227583 10.637520 8.981045 7.706235 32 H 1.095328 2.815805 2.628405 2.157864 2.114900 33 H 2.845614 1.092650 3.454757 4.176904 2.610201 34 H 2.741755 1.088957 2.866751 4.219559 3.051483 35 H 2.160799 4.173319 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413267 2.709762 3.774831 3.728330 39 H 3.727192 3.887348 2.128965 3.585340 4.897900 40 H 5.167373 5.049529 3.426717 5.667200 6.473931 41 H 5.610795 5.714737 3.426387 5.366727 6.999421 42 H 4.960713 2.863731 3.701958 6.235198 5.548603 43 H 4.950111 5.345789 7.143920 5.831277 3.498590 44 H 6.420019 4.446006 4.796294 7.181276 6.979340 45 H 6.339328 6.843935 8.563879 6.879194 4.850096 46 H 4.531414 5.076769 6.085971 4.612434 3.697336 47 H 8.283441 8.680563 10.363707 8.624420 6.868943 48 H 7.015923 7.390492 8.451709 6.966342 6.128707 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427625 0.000000 21 C 3.417144 4.103811 6.807889 4.130212 4.723699 22 C 6.633715 7.237396 1.373183 7.994899 8.514924 23 C 2.370803 2.388325 8.606402 1.388920 1.387978 24 C 7.865155 7.703644 1.467805 9.218401 9.079861 25 C 4.582541 4.099700 7.261283 5.181079 4.747029 26 C 9.092609 9.071442 2.508776 10.460334 10.444092 27 C 8.030582 7.448685 2.476563 9.331243 8.825802 28 C 10.275566 10.049380 3.777756 11.633851 11.432992 29 C 9.344919 8.606019 3.756578 10.625769 9.969505 30 C 10.392741 9.845529 4.267535 11.713212 11.222277 31 C 11.731302 11.053827 5.696822 13.035215 12.418188 32 H 2.754046 3.835822 4.316414 3.981575 4.806940 33 H 4.122584 4.470536 3.576214 5.447885 5.721538 34 H 2.914149 4.171972 4.665156 4.198053 5.169110 35 H 4.575885 3.812386 4.067586 5.600031 4.977794 36 H 3.399733 2.967745 5.339085 4.184389 3.826426 37 H 4.577055 4.602293 4.331058 5.543172 5.560887 38 H 3.984041 2.882582 4.847207 5.034265 4.194024 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413616 41 H 3.845287 2.167312 8.855232 3.403045 1.084566 42 H 3.320359 4.597799 7.070785 3.958578 5.097450 43 H 7.550590 8.273169 2.218366 8.902949 9.538852 44 H 5.463952 4.625817 7.983086 5.940673 5.159621 45 H 9.235528 9.481425 2.741139 10.607377 10.829536 46 H 7.247071 6.471918 2.660820 8.502529 7.838269 47 H 11.219623 11.088384 4.657047 12.587212 12.470981 48 H 9.670075 8.673509 4.626602 10.893229 10.000715 21 22 23 24 25 21 C 0.000000 22 C 6.829438 0.000000 23 C 4.713157 8.822864 0.000000 24 C 7.815456 2.537918 9.737218 0.000000 25 C 2.086972 7.640474 5.231009 7.968319 0.000000 26 C 8.917570 3.035369 11.051383 1.402877 9.143516 27 C 7.919594 3.766431 9.657654 1.403077 7.714433 28 C 9.954427 4.416509 12.138671 2.424502 9.966880 29 C 9.068044 4.950277 10.879321 2.424609 8.669161 30 C 10.025637 5.215751 12.064658 2.800010 9.754404 31 C 11.255632 6.621424 13.323847 4.229326 10.833226 32 H 4.794828 4.236005 4.840827 5.688540 5.922407 33 H 3.252651 3.763330 6.105228 4.577664 3.887587 34 H 2.649064 4.456848 5.153439 5.924503 4.131687 35 H 6.297631 4.863581 5.741085 4.854749 6.446496 36 H 5.964914 5.804037 4.338234 6.371787 6.410813 37 H 6.875215 4.702625 5.954684 5.379268 7.495091 38 H 3.676753 5.578003 5.087421 5.513399 3.139375 39 H 4.575436 7.201777 3.376996 7.304219 4.136878 40 H 4.611763 8.511838 2.163332 9.949845 5.906655 41 H 5.541808 9.383766 2.145452 9.744811 5.234351 42 H 1.080808 6.889381 4.799779 8.197956 3.146937 43 H 7.558637 1.081069 9.793960 2.946644 8.433483 44 H 3.131877 8.475294 5.779020 8.553481 1.081059 45 H 9.110010 2.745814 11.316197 2.163445 9.561196 46 H 7.253977 4.022259 8.733367 2.146481 6.938748 47 H 10.843020 5.084530 13.140600 3.409980 10.914755 48 H 9.361429 5.891430 11.013591 3.410165 8.730129 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718067 3.719530 2.451960 2.453131 1.429317 32 H 6.812776 6.127532 8.077194 7.505803 8.383892 33 H 5.690338 4.832153 6.773182 6.067574 6.938380 34 H 6.973460 6.357860 8.186590 7.667386 8.495838 35 H 6.174784 4.652570 7.111882 5.832436 6.968720 36 H 7.656753 6.333065 8.709093 7.565850 8.673113 37 H 6.516013 5.584961 7.613676 6.829671 7.754293 38 H 6.856335 5.120949 7.694565 6.191323 7.408898 39 H 8.699061 6.870079 9.567973 7.933634 9.231418 40 H 11.135138 10.169960 12.358017 11.492364 12.525592 41 H 11.131713 9.360052 12.045604 10.422528 11.726639 42 H 9.235092 8.464863 10.355044 9.672218 10.556907 43 H 2.934255 4.309055 4.265956 5.311090 5.296435 44 H 9.730985 8.148854 10.445557 8.983849 10.106318 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250124 3.316148 0.000000 34 H 9.856604 2.587003 1.779317 0.000000 35 H 8.208823 3.061826 4.260695 4.715315 0.000000 36 H 9.947957 2.505960 4.735146 4.531408 1.776323 37 H 9.061617 2.488039 4.899695 4.856967 1.774671 38 H 8.570429 4.032745 2.550150 3.470676 3.470062 39 H 10.370780 4.283730 4.506146 4.628508 3.475037 40 H 13.874467 4.519463 6.127197 4.670323 6.485316 41 H 12.857263 5.782256 6.574380 6.174249 5.530604 42 H 11.835408 4.719744 3.649637 2.548352 6.702730 43 H 6.631400 5.175815 4.582214 5.222799 5.926081 44 H 11.089764 6.855889 4.776305 5.183149 7.044040 45 H 4.584501 6.847592 5.920763 7.007403 6.632490 46 H 4.601719 5.549508 4.321218 5.839553 3.811184 47 H 2.670963 8.961072 7.676667 9.038039 8.127283 48 H 2.672963 8.032913 6.545526 8.189607 6.060313 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812265 0.000000 39 H 3.088296 4.639653 2.414610 0.000000 40 H 5.007026 6.211946 6.009324 4.953640 0.000000 41 H 4.482187 6.253613 4.750753 2.505188 4.301126 42 H 6.199941 7.012996 4.499762 5.237887 4.202576 43 H 6.851013 5.680482 6.555428 8.257256 9.353654 44 H 7.085196 8.241494 3.659493 4.497563 6.696783 45 H 7.965984 6.713464 7.401216 9.220220 11.194679 46 H 5.503724 4.984995 4.189071 5.838881 9.392117 47 H 9.694858 8.521720 8.734339 10.631883 13.275115 48 H 7.813044 7.251747 6.267070 7.895839 11.816491 41 42 43 44 45 41 H 0.000000 42 H 6.004472 0.000000 43 H 10.426354 7.552425 0.000000 44 H 5.442954 4.163519 9.270928 0.000000 45 H 11.588509 9.306040 2.292181 10.230959 0.000000 46 H 8.328685 7.862709 4.770686 7.345173 4.296478 47 H 13.103766 11.198957 4.726713 11.402300 2.462744 48 H 10.348065 10.056238 6.330293 8.922972 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4994206651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450722565 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3302. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2810 2463. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000270 -0.000000465 -0.000000405 2 9 0.000000264 -0.000000244 0.000000427 3 9 -0.000000050 0.000000925 0.000000855 4 8 -0.000000030 0.000000400 0.000000205 5 7 0.000000589 0.000000011 0.000000424 6 7 0.000000546 0.000000204 -0.000000593 7 7 -0.000000189 0.000000114 0.000001036 8 7 0.000000072 0.000000230 0.000001183 9 7 0.000000036 -0.000000125 -0.000001031 10 6 0.000000116 0.000000201 0.000000075 11 6 -0.000000231 0.000000071 -0.000000456 12 6 0.000000146 -0.000000034 0.000000467 13 6 0.000000080 0.000000335 0.000000370 14 6 -0.000000265 0.000000201 -0.000000605 15 6 -0.000000165 -0.000000738 -0.000000216 16 6 -0.000000274 0.000000103 0.000000399 17 6 -0.000000452 0.000000726 0.000000233 18 6 0.000000144 -0.000000439 -0.000000400 19 6 -0.000000052 0.000000352 0.000000436 20 6 -0.000000382 0.000000867 0.000000743 21 6 0.000000455 -0.000000169 0.000001314 22 6 0.000000398 -0.000000966 -0.000001044 23 6 -0.000000284 0.000000716 0.000000511 24 6 -0.000000108 -0.000000449 -0.000000655 25 6 0.000000619 0.000000296 0.000001557 26 6 -0.000000202 -0.000000768 -0.000000923 27 6 -0.000000155 -0.000000219 -0.000000335 28 6 0.000000108 -0.000000734 -0.000000619 29 6 -0.000000479 -0.000000063 -0.000000819 30 6 -0.000000079 -0.000000293 -0.000000839 31 6 0.000000031 -0.000000257 -0.000001026 32 1 -0.000000057 -0.000000161 -0.000000222 33 1 0.000000329 -0.000000385 0.000000346 34 1 0.000000314 -0.000000483 0.000000453 35 1 -0.000000382 0.000000457 -0.000000526 36 1 -0.000000434 0.000000483 -0.000000444 37 1 -0.000000338 0.000000156 -0.000000799 38 1 -0.000000144 0.000000385 0.000000498 39 1 -0.000000330 0.000000860 0.000000416 40 1 0.000000055 0.000000195 0.000000537 41 1 -0.000000426 0.000001197 0.000000740 42 1 0.000000398 -0.000000411 0.000001258 43 1 0.000000241 -0.000001150 -0.000000875 44 1 0.000000165 0.000000505 0.000001567 45 1 0.000000275 -0.000000924 -0.000001064 46 1 -0.000000139 0.000000103 -0.000000427 47 1 0.000000228 -0.000000853 -0.000001121 48 1 -0.000000233 0.000000235 -0.000000605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001567 RMS 0.000000559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000461 RMS 0.000000096 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= 1.36D-11 DEPred=-2.22D-11 R=-6.14D-01 Trust test=-6.14D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.00950295D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94198 R17 2.92831 -0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95711 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17762 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07269 A47 2.20881 0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 -0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 -0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 -0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D1 0.00527 -0.00000 0.00000 -0.00001 -0.00001 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D3 -0.00481 0.00000 0.00000 0.00001 0.00001 -0.00480 D4 3.12486 0.00000 0.00000 0.00001 0.00001 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75877 -0.00000 0.00000 -0.00001 -0.00001 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01687 0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 -0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00001 0.00001 1.93617 D14 -2.27057 -0.00000 0.00000 0.00001 0.00001 -2.27056 D15 -0.20050 0.00000 0.00000 0.00001 0.00001 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99059 0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00001 0.00001 -0.00411 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 -0.00001 -0.00001 -3.12615 D24 -0.00321 -0.00000 0.00000 -0.00001 -0.00001 -0.00322 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00001 0.00001 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00001 -0.00001 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23445 -0.00000 0.00000 -0.00001 -0.00001 -2.23446 D66 0.92455 0.00000 0.00000 -0.00000 -0.00000 0.92455 D67 -0.14731 -0.00000 0.00000 -0.00001 -0.00001 -0.14732 D68 3.01169 0.00000 0.00000 -0.00000 -0.00000 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00001 -0.00001 0.00368 D86 -3.12475 -0.00000 0.00000 -0.00001 -0.00001 -3.12476 D87 3.12871 -0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95818 -0.00000 0.00000 -0.00007 -0.00007 -2.95825 D90 0.18627 -0.00000 0.00000 -0.00007 -0.00007 0.18620 D91 0.20058 -0.00000 0.00000 -0.00008 -0.00008 0.20050 D92 -2.93816 -0.00000 0.00000 -0.00008 -0.00008 -2.93824 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00001 0.00001 3.13129 D106 -0.00707 0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 -0.00000 0.00000 0.00001 0.00001 3.12315 D112 -0.01172 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.336796D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748105 -1.666343 2.622479 2 9 0 -3.555398 -0.966417 1.769291 3 9 0 -6.962338 -0.892103 -1.447335 4 8 0 -0.771058 0.250111 -1.225934 5 7 0 -2.107289 1.983592 0.748234 6 7 0 1.548477 -1.080827 0.259653 7 7 0 -1.831403 2.689222 -0.369656 8 7 0 -3.692638 3.487773 0.625294 9 7 0 8.589021 0.983215 -1.724638 10 6 0 -1.492579 -0.226752 -0.115884 11 6 0 -0.878226 -1.597556 0.293006 12 6 0 -1.353533 0.788748 1.046297 13 6 0 -2.971504 -0.419541 -0.464818 14 6 0 -0.803505 -2.546898 -0.904056 15 6 0 0.481441 -1.427270 0.908635 16 6 0 -3.932298 -0.775424 0.481622 17 6 0 -3.422678 -0.232971 -1.772411 18 6 0 2.645159 -0.978009 1.082925 19 6 0 -5.275447 -0.939933 0.183823 20 6 0 -4.760321 -0.388421 -2.123522 21 6 0 -3.225107 2.461876 1.316290 22 6 0 2.398282 -1.257585 2.404485 23 6 0 -5.667545 -0.739276 -1.133407 24 6 0 3.930254 -0.573913 0.500098 25 6 0 -2.810316 3.580033 -0.396346 26 6 0 5.129160 -0.655819 1.223963 27 6 0 3.962957 -0.088775 -0.816031 28 6 0 6.328584 -0.255185 0.657068 29 6 0 5.157643 0.313081 -1.393440 30 6 0 6.348408 0.233653 -0.657674 31 6 0 7.583537 0.646724 -1.246552 32 1 0 -1.543337 -2.020640 1.053513 33 1 0 -0.298604 1.051317 1.156149 34 1 0 -1.723739 0.385121 1.987499 35 1 0 -0.125566 -2.143514 -1.657503 36 1 0 -1.792200 -2.676834 -1.352171 37 1 0 -0.433342 -3.525586 -0.587639 38 1 0 -0.968635 1.203510 -1.299696 39 1 0 -2.689897 0.035182 -2.525502 40 1 0 -5.988764 -1.212171 0.953024 41 1 0 -5.102125 -0.241710 -3.142310 42 1 0 -3.647405 2.040613 2.217594 43 1 0 3.080201 -1.234550 3.243035 44 1 0 -2.879195 4.322349 -1.179234 45 1 0 5.130921 -1.048326 2.236137 46 1 0 3.033774 -0.031107 -1.373151 47 1 0 7.253802 -0.322568 1.220388 48 1 0 5.177858 0.690725 -2.410813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442742 0.000000 3 F 8.752929 4.686091 0.000000 4 O 4.559708 4.266599 6.299652 0.000000 5 N 4.998810 3.441240 6.054886 2.947509 0.000000 6 N 2.562493 5.323686 8.682361 3.059184 4.795206 7 N 5.880280 4.572849 6.349312 2.794067 1.350446 8 N 7.090406 4.600801 5.845515 4.737629 2.188837 9 N 9.348666 12.786536 15.666476 9.401980 11.023924 10 C 3.819911 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121699 6.367329 2.394272 3.813457 12 C 3.595651 2.907152 6.364131 2.406750 1.443829 13 C 4.992135 2.373026 4.137077 2.422745 2.827262 14 C 3.952129 4.149412 6.400369 2.815656 4.995524 15 C 1.750865 4.153213 7.826036 2.989774 4.285001 16 C 5.223330 1.355221 3.593832 3.736431 3.318721 17 C 6.226158 3.619283 3.615152 2.750108 3.605142 18 C 2.538276 6.238440 9.935471 4.302284 5.609711 19 C 6.538952 2.339440 2.347033 4.867560 4.347733 20 C 7.382437 4.115813 2.357923 4.138552 4.572965 21 C 5.876626 3.473830 5.731814 4.168593 1.341998 22 C 1.713969 5.994544 10.128737 5.049535 5.792113 23 C 7.491775 3.597001 1.341043 4.996302 4.861070 24 C 3.977937 7.602624 11.069883 5.075484 6.561580 25 C 7.021405 5.090711 6.192242 3.991889 2.086369 26 C 4.708572 8.707203 12.385313 6.452540 7.717448 27 C 4.964609 7.998737 10.972964 4.763796 6.602235 28 C 6.082430 9.971759 13.471554 7.362468 8.728367 29 C 6.284088 9.357193 12.179873 5.931401 7.756069 30 C 6.762602 10.267214 13.381586 7.142127 8.748581 31 C 8.187968 11.652184 14.628424 8.364029 9.983912 32 H 2.799622 2.381620 6.073995 3.308868 4.055258 33 H 3.260583 3.879935 7.413525 2.557237 2.075300 34 H 3.274403 2.286754 6.393145 3.354398 2.058640 35 H 4.394229 4.989211 6.953535 2.516417 5.171828 36 H 4.824115 3.972143 5.470343 3.102527 5.121578 37 H 3.893258 4.674580 7.092398 3.844134 5.910812 38 H 5.154291 4.562742 6.351210 0.976446 2.469631 39 H 6.420027 4.494167 4.502894 2.327448 3.853969 40 H 6.955484 2.578364 2.609983 5.840427 5.031967 41 H 8.335920 5.200134 2.599296 4.761567 5.390486 42 H 5.764196 3.041656 5.746417 4.830855 2.129373 43 H 2.451572 6.802572 11.089158 6.083428 6.594735 44 H 7.967105 6.092790 6.628305 4.585798 3.127419 45 H 4.443003 8.699240 12.642756 6.964569 7.987369 46 H 4.885012 7.359819 10.033398 3.818050 5.915219 47 H 6.789381 10.842262 14.475488 8.408974 9.652530 48 H 7.107216 9.822889 12.280797 6.081749 8.045150 6 7 8 9 10 6 N 0.000000 7 N 5.102244 0.000000 8 N 6.962405 2.256502 0.000000 9 N 7.600457 10.645736 12.752809 0.000000 10 C 3.180957 2.946542 4.380331 10.280601 0.000000 11 C 2.481332 4.441187 5.821676 10.017985 1.556831 12 C 3.540590 2.417661 3.596303 10.323288 1.549594 13 C 4.625190 3.312596 4.120131 11.713266 1.531712 14 C 3.005895 5.362753 6.863182 10.067502 2.545411 15 C 1.296058 4.891706 6.454523 8.858748 2.527377 16 C 5.493764 4.140315 4.272344 12.835257 2.571047 17 C 5.436959 3.610968 4.434614 12.073206 2.543502 18 C 1.375158 5.966422 7.766615 6.859905 4.372917 19 C 6.825799 5.033740 4.722792 14.126719 3.861158 20 C 6.779372 4.596357 4.870402 13.425551 3.838605 21 C 6.037741 2.199207 1.322319 12.288503 3.504496 22 C 2.313810 6.415870 7.923589 7.771492 4.749071 23 C 7.357190 5.201336 4.986104 14.372411 4.327629 24 C 2.446965 6.678415 8.638371 5.392421 5.468736 25 C 6.415063 1.323830 1.353053 11.766593 4.038157 26 C 3.732535 7.885326 9.764828 4.832320 6.769543 27 C 2.823292 6.441361 8.571887 4.834791 5.502010 28 C 4.867139 8.735508 10.697459 3.509378 7.859316 29 C 4.207348 7.452580 9.616727 3.511855 6.793307 30 C 5.060502 8.545296 10.632869 2.592412 7.873156 31 C 6.455621 9.673771 11.778264 1.163095 9.187886 32 H 3.327578 4.928610 5.928363 10.927302 2.141985 33 H 2.959975 2.712985 4.211602 9.343097 2.162661 34 H 3.980182 3.297977 3.919007 10.976825 2.202735 35 H 2.758118 5.284295 7.046032 9.258778 2.814124 36 H 4.037987 5.455404 6.747178 11.013829 2.760630 37 H 3.259196 6.373848 7.828245 10.150127 3.496690 38 H 3.739735 1.953634 4.042726 9.569634 1.929140 39 H 5.192915 3.525424 4.780522 11.346988 2.703412 40 H 7.570205 5.852692 5.241095 14.983371 4.725388 41 H 7.517178 5.193803 5.485484 13.818745 4.710446 42 H 6.369780 3.226828 2.152147 12.899201 3.902479 43 H 3.357138 7.250613 8.661654 7.742309 5.762665 44 H 7.132249 2.102471 2.148145 11.956892 4.873165 45 H 4.091631 8.320660 10.051179 5.636786 7.076562 46 H 2.444191 5.663669 7.849899 5.658017 4.701795 47 H 5.835127 9.702582 11.605921 3.487270 8.848389 48 H 4.841714 7.569020 9.784024 3.491765 7.113592 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529638 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850288 2.488072 0.000000 16 C 3.168413 3.068473 1.394822 3.853255 4.482001 17 C 3.549968 3.642854 1.395767 3.601162 4.884311 18 C 3.663612 4.371762 5.852717 4.278176 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669316 6.144042 21 C 4.799370 2.524884 3.396943 5.990151 5.387962 22 C 3.912726 4.484225 6.145716 4.781236 2.437343 23 C 5.070392 5.069188 2.796047 5.194130 6.515619 24 C 4.920591 5.483939 6.970593 5.317217 3.576232 25 C 5.569167 3.463338 4.003407 6.467175 6.132840 26 C 6.151604 6.644068 8.278198 6.580362 4.721849 27 C 5.190706 5.701173 6.951223 5.363700 4.109379 28 C 7.339796 7.762487 9.368953 7.652173 5.968765 29 C 6.551820 6.969504 8.214749 6.629801 5.495020 30 C 7.515407 7.907688 9.344764 7.677371 6.295498 31 C 8.888670 9.227597 10.637524 8.981036 7.706235 32 H 1.095328 2.815802 2.628405 2.157864 2.114900 33 H 2.845612 1.092650 3.454757 4.176904 2.610197 34 H 2.741753 1.088957 2.866751 4.219557 3.051480 35 H 2.160799 4.173321 3.534677 1.090872 2.732495 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704251 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709760 3.774833 3.728331 39 H 3.727193 3.887349 2.128965 3.585345 4.897901 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610796 5.714737 3.426387 5.366731 6.999422 42 H 4.960713 2.863730 3.701964 6.235201 5.548600 43 H 4.950110 5.345782 7.143917 5.831277 3.498588 44 H 6.420019 4.446006 4.796293 7.181279 6.979340 45 H 6.339342 6.843880 8.563867 6.879240 4.850106 46 H 4.531400 5.076845 6.085994 4.612372 3.697327 47 H 8.283448 8.680527 10.363697 8.624448 6.868947 48 H 7.015911 7.390554 8.451727 6.966292 6.128700 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417147 4.103816 6.807884 4.130215 4.723704 22 C 6.633712 7.237394 1.373183 7.994896 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865156 7.703645 1.467805 9.218402 9.079862 25 C 4.582541 4.099700 7.261281 5.181077 4.747029 26 C 9.092601 9.071438 2.508776 10.460328 10.444089 27 C 8.030594 7.448695 2.476562 9.331253 8.825809 28 C 10.275560 10.049376 3.777757 11.633846 11.432989 29 C 9.344931 8.606027 3.756578 10.625779 9.969511 30 C 10.392745 9.845531 4.267536 11.713215 11.222279 31 C 11.731307 11.053830 5.696824 13.035219 12.418190 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576209 5.447885 5.721538 34 H 2.914149 4.171972 4.665152 4.198053 5.169110 35 H 4.575887 3.812391 4.067588 5.600032 4.977799 36 H 3.399733 2.967748 5.339087 4.184389 3.826430 37 H 4.577053 4.602296 4.331062 5.543171 5.560890 38 H 3.984040 2.882580 4.847207 5.034263 4.194022 39 H 3.353124 1.084445 6.519978 3.869930 2.151205 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845286 2.167312 8.855233 3.403045 1.084565 42 H 3.320365 4.597806 7.070779 3.958586 5.097458 43 H 7.550586 8.273167 2.218366 8.902945 9.538850 44 H 5.463950 4.625815 7.983085 5.940669 5.159619 45 H 9.235515 9.481419 2.741141 10.607367 10.829532 46 H 7.247093 6.471934 2.660819 8.502546 7.838281 47 H 11.219612 11.088377 4.657048 12.587204 12.470976 48 H 9.670094 8.673522 4.626602 10.893244 10.000725 21 22 23 24 25 21 C 0.000000 22 C 6.829426 0.000000 23 C 4.713161 8.822862 0.000000 24 C 7.815457 2.537919 9.737219 0.000000 25 C 2.086972 7.640465 5.231008 7.968323 0.000000 26 C 8.917528 3.035366 11.051380 1.402877 9.143475 27 C 7.919651 3.766437 9.657662 1.403077 7.714500 28 C 9.954396 4.416508 12.138667 2.424502 9.966849 29 C 9.068101 4.950283 10.879327 2.424610 8.669230 30 C 10.025651 5.215755 12.064660 2.800012 9.754423 31 C 11.255653 6.621429 13.323850 4.229328 10.833252 32 H 4.794825 4.236005 4.840827 5.688540 5.922404 33 H 3.252651 3.763319 6.105228 4.577665 3.887588 34 H 2.649063 4.456840 5.153439 5.924504 4.131686 35 H 6.297636 4.863582 5.741088 4.854748 6.446503 36 H 5.964918 5.804039 4.338236 6.371786 6.410816 37 H 6.875216 4.702629 5.954685 5.379267 7.495094 38 H 3.676756 5.578000 5.087418 5.513403 3.139378 39 H 4.575441 7.201776 3.376996 7.304221 4.136880 40 H 4.611766 8.511835 2.163332 9.949846 5.906653 41 H 5.541813 9.383764 2.145451 9.744812 5.234351 42 H 1.080808 6.889367 4.799787 8.197954 3.146937 43 H 7.558625 1.081069 9.793957 2.946647 8.433475 44 H 3.131877 8.475286 5.779017 8.553487 1.081059 45 H 9.109930 2.745804 11.316192 2.163446 9.561115 46 H 7.254078 4.022267 8.733381 2.146480 6.938867 47 H 10.842964 5.084527 13.140594 3.409980 10.914697 48 H 9.361522 5.891438 11.013602 3.410166 8.730241 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812782 6.127525 8.077198 7.505796 8.383891 33 H 5.690302 4.832205 6.773157 6.067622 6.938393 34 H 6.973432 6.357898 8.186571 7.667422 8.495848 35 H 6.174806 4.652532 7.111897 5.832400 6.968710 36 H 7.656774 6.333034 8.709107 7.565819 8.673105 37 H 6.516048 5.584915 7.613701 6.829626 7.754283 38 H 6.856315 5.120989 7.694551 6.191360 7.408908 39 H 8.699058 6.870088 9.567970 7.933642 9.231420 40 H 11.135132 10.169971 12.358012 11.492375 12.525596 41 H 11.131712 9.360057 12.045603 10.422532 11.726640 42 H 9.235049 8.464914 10.355013 9.672270 10.556919 43 H 2.934248 4.309068 4.265955 5.311104 5.296444 44 H 9.730943 8.148924 10.445526 8.983923 10.106340 45 H 1.085615 3.405966 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250141 3.316144 0.000000 34 H 9.856617 2.586999 1.779317 0.000000 35 H 8.208812 3.061827 4.260696 4.715315 0.000000 36 H 9.947946 2.505961 4.735146 4.531407 1.776324 37 H 9.061605 2.488038 4.899693 4.856963 1.774671 38 H 8.570442 4.032744 2.550152 3.470676 3.470067 39 H 10.370783 4.283731 4.506147 4.628509 3.475044 40 H 13.874472 4.519463 6.127198 4.670324 6.485317 41 H 12.857264 5.782257 6.574380 6.174249 5.530610 42 H 11.835425 4.719742 3.649635 2.548350 6.702734 43 H 6.631411 5.175813 4.582206 5.222791 5.926081 44 H 11.089793 6.855887 4.776307 5.183149 7.044047 45 H 4.584500 6.847606 5.920694 7.007349 6.632535 46 H 4.601720 5.549494 4.321313 5.839619 3.811110 47 H 2.670963 8.961080 7.676623 9.038005 8.127311 48 H 2.672964 8.032902 6.545600 8.189663 6.060255 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812267 0.000000 39 H 3.088300 4.639657 2.414608 0.000000 40 H 5.007026 6.211944 6.009323 4.953640 0.000000 41 H 4.482190 6.253616 4.750750 2.505188 4.301125 42 H 6.199945 7.012995 4.499764 5.237894 4.202583 43 H 6.851014 5.680483 6.555426 8.257255 9.353650 44 H 7.085198 8.241496 3.659495 4.497563 6.696779 45 H 7.966027 6.713534 7.401180 9.220215 11.194669 46 H 5.503666 4.984908 4.189147 5.838897 9.392135 47 H 9.694884 8.521764 8.734312 10.631878 13.275106 48 H 7.812994 7.251676 6.267128 7.895850 11.816507 41 42 43 44 45 41 H 0.000000 42 H 6.004480 0.000000 43 H 10.426352 7.552411 0.000000 44 H 5.442951 4.163520 9.270922 0.000000 45 H 11.588509 9.305960 2.292154 10.230878 0.000000 46 H 8.328693 7.862800 4.770703 7.345297 4.296477 47 H 13.103763 11.198900 4.726707 11.402240 2.462742 48 H 10.348070 10.056322 6.330311 8.923093 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631488 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993738653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450254755 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2424. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1985 1625. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1459 484. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000339 -0.000001209 -0.000000580 2 9 0.000000145 -0.000000192 0.000000214 3 9 -0.000000400 0.000000874 0.000000734 4 8 -0.000000294 0.000000329 0.000000160 5 7 0.000000142 -0.000000098 0.000000968 6 7 -0.000000240 -0.000000615 -0.000000427 7 7 0.000000444 0.000000408 0.000001193 8 7 0.000000701 0.000000272 0.000001718 9 7 -0.000000310 -0.000000280 -0.000000920 10 6 -0.000000081 0.000000096 0.000000230 11 6 0.000000014 -0.000000145 -0.000000219 12 6 0.000000208 -0.000000154 0.000000384 13 6 -0.000000144 0.000000320 0.000000315 14 6 -0.000000343 0.000000348 -0.000000452 15 6 0.000000054 0.000000251 -0.000000547 16 6 0.000000202 0.000000191 0.000000331 17 6 -0.000000143 0.000000704 0.000000559 18 6 0.000000038 -0.000000588 -0.000000726 19 6 -0.000000028 0.000000332 0.000000568 20 6 -0.000000296 0.000000925 0.000000516 21 6 0.000000299 -0.000000213 0.000000983 22 6 0.000000151 -0.000000534 -0.000000500 23 6 -0.000000161 0.000000721 0.000000716 24 6 0.000000104 -0.000000480 -0.000000760 25 6 -0.000000197 0.000000057 0.000001067 26 6 0.000000298 -0.000000666 -0.000000941 27 6 -0.000000066 -0.000000040 -0.000000662 28 6 0.000000065 -0.000000673 -0.000001111 29 6 -0.000000104 -0.000000013 -0.000000558 30 6 -0.000000131 -0.000000388 -0.000000779 31 6 -0.000000036 -0.000000173 -0.000000892 32 1 0.000000050 -0.000000206 -0.000000323 33 1 0.000000206 -0.000000232 0.000000328 34 1 0.000000321 -0.000000366 0.000000319 35 1 -0.000000376 0.000000440 -0.000000548 36 1 -0.000000363 0.000000485 -0.000000422 37 1 -0.000000340 0.000000189 -0.000000886 38 1 -0.000000046 0.000000418 0.000000441 39 1 -0.000000341 0.000000857 0.000000414 40 1 0.000000065 0.000000186 0.000000583 41 1 -0.000000476 0.000001204 0.000000649 42 1 0.000000518 -0.000000274 0.000000981 43 1 0.000000462 -0.000001052 -0.000000669 44 1 0.000000167 0.000000526 0.000001589 45 1 0.000000261 -0.000001034 -0.000000949 46 1 -0.000000189 0.000000143 -0.000000438 47 1 0.000000146 -0.000000897 -0.000001117 48 1 -0.000000291 0.000000242 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001718 RMS 0.000000553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000070 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= 4.00D-11 DEPred=-3.34D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.00343415D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Quartic linear search produced a step of -0.80197. Iteration 1 RMS(Cart)= 0.00004260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 -0.00000 0.00000 3.23893 R3 2.56100 -0.00000 -0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 0.00000 2.65922 R6 1.84522 0.00000 -0.00000 0.00000 -0.00000 1.84522 R7 2.55197 0.00000 0.00000 -0.00000 0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 -0.00000 0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 0.00000 0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 -0.00000 0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 -0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 -0.00000 0.00000 -0.00000 2.19793 R16 2.94198 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 -0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 -0.00000 0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 -0.00000 0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 -0.00000 0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 -0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 -0.00000 0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 -0.00000 0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 -0.00000 0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 -0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 -0.00000 0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 -0.00000 0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 -0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 -0.00000 0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 -0.00000 0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 -0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 -0.00000 0.00000 2.05152 R45 2.61996 -0.00000 -0.00000 0.00000 -0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 0.00000 2.05023 R47 2.65094 -0.00000 -0.00000 0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 -0.00000 0.00000 0.00000 2.05094 R49 2.64938 -0.00000 -0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 -0.00000 0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 -0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86159 0.00000 0.00000 -0.00000 0.00000 1.86159 A3 2.09053 -0.00000 -0.00000 0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 -0.00000 0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 -0.00000 0.00000 2.26842 A6 1.95712 0.00000 -0.00000 -0.00000 -0.00000 1.95711 A7 1.78977 -0.00000 -0.00000 0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 -0.00000 0.00000 1.78944 A9 1.87888 -0.00000 -0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 -0.00000 0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 -0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 0.00000 1.91769 A15 1.93929 -0.00000 -0.00000 0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 -0.00000 0.00000 1.85755 A18 1.92501 -0.00000 -0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 -0.00000 -0.00000 0.00000 -0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 0.00000 -0.00000 1.88356 A24 1.89601 0.00000 0.00000 -0.00000 0.00000 1.89601 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 0.00000 1.90753 A27 2.14436 0.00000 -0.00000 0.00000 -0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 0.00000 2.03434 A30 1.91917 -0.00000 -0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 -0.00000 0.00000 1.92375 A33 1.89956 -0.00000 -0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 -0.00000 0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 -0.00000 0.00000 -0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 -0.00000 0.00000 2.12177 A38 2.17762 -0.00000 -0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 -0.00000 0.00000 2.08186 A40 2.04551 -0.00000 -0.00000 0.00000 -0.00000 2.04551 A41 2.15579 0.00000 0.00000 -0.00000 0.00000 2.15579 A42 2.13190 0.00000 -0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 -0.00000 0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 -0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07269 0.00000 0.00000 -0.00000 0.00000 2.07270 A47 2.20881 -0.00000 -0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 -0.00000 0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 -0.00000 0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 -0.00000 0.00000 2.12185 A51 2.06749 -0.00000 -0.00000 0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 -0.00000 0.00000 2.12328 A53 2.09242 0.00000 -0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 0.00000 2.14068 A56 2.21432 -0.00000 -0.00000 0.00000 -0.00000 2.21432 A57 1.92203 -0.00000 -0.00000 0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 0.00000 -0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 0.00000 2.06930 A61 2.08622 -0.00000 -0.00000 0.00000 -0.00000 2.08622 A62 2.12766 -0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 -0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 -0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 -0.00000 0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 -0.00000 0.00000 2.12206 A68 2.15565 0.00000 -0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 -0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 -0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 -0.00000 0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 0.00000 0.00000 -0.00000 0.00000 2.10450 A75 2.09019 0.00000 -0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 -0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 -0.00000 0.00000 2.08983 A78 2.09081 0.00000 -0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 -0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 0.00000 2.09392 A82 2.09330 -0.00000 -0.00000 0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 -0.00000 0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 -0.00000 0.00000 3.14069 A85 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00001 -0.00000 0.00000 0.00526 D2 -3.12072 0.00000 -0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 -0.00001 0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 -0.00001 -0.00000 -0.00001 3.12486 D5 -2.84285 -0.00000 0.00000 -0.00000 0.00000 -2.84285 D6 -0.75878 0.00000 0.00000 -0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 -0.00000 0.00000 1.35409 D8 3.00362 -0.00000 -0.00000 0.00000 -0.00000 3.00362 D9 0.01504 -0.00000 -0.00000 0.00000 -0.00000 0.01504 D10 -1.01686 -0.00000 -0.00000 0.00000 -0.00000 -1.01687 D11 1.05958 0.00000 -0.00000 0.00000 -0.00000 1.05958 D12 3.12965 -0.00000 -0.00000 0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 -0.00000 0.00000 -0.00000 1.93617 D14 -2.27056 0.00000 -0.00000 0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 -0.00000 0.00000 -0.00000 -0.20050 D16 -0.02250 -0.00000 -0.00000 0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 -0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 0.00000 -2.99060 D19 0.15702 0.00000 0.00000 -0.00000 0.00000 0.15702 D20 -0.00411 -0.00000 -0.00000 0.00000 -0.00000 -0.00412 D21 3.12128 0.00000 0.00000 -0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 0.00000 0.00001 -0.00000 0.00001 -3.12614 D24 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 -0.00000 0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 -0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 -0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 -0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99483 0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 -0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 -0.00000 -0.00000 0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 -0.00000 0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 -0.00000 0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 -0.00000 0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 -0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 -0.00000 0.00000 -0.00000 -0.88909 D45 -0.88091 0.00000 -0.00000 0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 0.00000 -2.96150 D47 1.21289 0.00000 -0.00000 0.00000 -0.00000 1.21289 D48 -3.04498 -0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 -0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 -0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 -0.00000 0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 0.00000 2.19176 D54 1.11657 0.00000 -0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 -0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 -0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 -0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 -0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 -0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 -0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 -0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 -0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00001 -0.00001 0.00000 1.88657 D64 -1.23761 0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 0.00000 0.00001 -0.00001 -0.00000 -2.23446 D66 0.92455 -0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 0.00000 0.00001 -0.00001 0.00000 -0.14732 D68 3.01169 -0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 0.00000 0.00000 -0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 -0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 -0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 -0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 -0.00000 0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 -0.00000 0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 -0.00000 0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 -0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 -0.00000 0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 -0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 -0.00000 0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 -0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 -0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 -0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00001 0.00000 0.00001 -3.12475 D87 3.12872 0.00000 -0.00000 -0.00000 -0.00000 3.12871 D88 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95825 0.00000 0.00006 0.00002 0.00007 -2.95818 D90 0.18620 0.00000 0.00006 0.00002 0.00008 0.18627 D91 0.20050 0.00000 0.00006 0.00002 0.00008 0.20058 D92 -2.93824 0.00000 0.00006 0.00002 0.00008 -2.93816 D93 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 -0.00000 0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 -0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00001 0.00000 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00001 0.00000 0.00001 -3.11828 D105 3.13129 -0.00000 -0.00000 0.00000 -0.00000 3.13128 D106 -0.00706 -0.00000 -0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 -0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 -0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 -0.00000 0.00000 -3.13920 D111 3.12315 0.00000 -0.00000 -0.00000 -0.00001 3.12314 D112 -0.01171 -0.00000 -0.00000 -0.00000 -0.00000 -0.01172 D113 0.00140 0.00000 0.00000 -0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 -0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00012 D117 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 -0.00000 0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 -0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 -0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.160072D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666326 2.622490 2 9 0 -3.555398 -0.966404 1.769298 3 9 0 -6.962337 -0.892114 -1.447331 4 8 0 -0.771057 0.250100 -1.225937 5 7 0 -2.107287 1.983596 0.748218 6 7 0 1.548477 -1.080831 0.259657 7 7 0 -1.831399 2.689219 -0.369676 8 7 0 -3.692636 3.487776 0.625264 9 7 0 8.589018 0.983230 -1.724631 10 6 0 -1.492579 -0.226755 -0.115883 11 6 0 -0.878226 -1.597557 0.293017 12 6 0 -1.353532 0.788754 1.046291 13 6 0 -2.971504 -0.419546 -0.464816 14 6 0 -0.803507 -2.546908 -0.904039 15 6 0 0.481441 -1.427267 0.908643 16 6 0 -3.932298 -0.775421 0.481627 17 6 0 -3.422677 -0.232986 -1.772410 18 6 0 2.645159 -0.978007 1.082928 19 6 0 -5.275447 -0.939932 0.183828 20 6 0 -4.760320 -0.388438 -2.123520 21 6 0 -3.225107 2.461883 1.316268 22 6 0 2.398284 -1.257569 2.404491 23 6 0 -5.667544 -0.739285 -1.133403 24 6 0 3.930254 -0.573913 0.500099 25 6 0 -2.810312 3.580029 -0.396375 26 6 0 5.129171 -0.655897 1.223936 27 6 0 3.962943 -0.088697 -0.816002 28 6 0 6.328595 -0.255260 0.657042 29 6 0 5.157629 0.313164 -1.393409 30 6 0 6.348406 0.233660 -0.657670 31 6 0 7.583534 0.646736 -1.246545 32 1 0 -1.543337 -2.020635 1.053528 33 1 0 -0.298604 1.051323 1.156140 34 1 0 -1.723739 0.385135 1.987495 35 1 0 -0.125570 -2.143528 -1.657490 36 1 0 -1.792202 -2.676847 -1.352150 37 1 0 -0.433342 -3.525593 -0.587615 38 1 0 -0.968633 1.203499 -1.299705 39 1 0 -2.689895 0.035161 -2.525503 40 1 0 -5.988764 -1.212164 0.953031 41 1 0 -5.102124 -0.241735 -3.142309 42 1 0 -3.647407 2.040627 2.217573 43 1 0 3.080203 -1.234517 3.243040 44 1 0 -2.879190 4.322339 -1.179268 45 1 0 5.130940 -1.048473 2.236083 46 1 0 3.033752 -0.030972 -1.373101 47 1 0 7.253823 -0.322703 1.220340 48 1 0 5.177835 0.690869 -2.410759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442745 0.000000 3 F 8.752930 4.686091 0.000000 4 O 4.559708 4.266599 6.299652 0.000000 5 N 4.998810 3.441240 6.054887 2.947509 0.000000 6 N 2.562494 5.323687 8.682360 3.059184 4.795208 7 N 5.880279 4.572851 6.349316 2.794067 1.350446 8 N 7.090407 4.600801 5.845514 4.737628 2.188837 9 N 9.348662 12.786533 15.666475 9.401977 11.023913 10 C 3.819911 2.890711 5.668661 1.407197 2.451569 11 C 2.841854 3.121700 6.367328 2.394273 3.813458 12 C 3.595651 2.907152 6.364131 2.406750 1.443829 13 C 4.992136 2.373026 4.137077 2.422745 2.827262 14 C 3.952130 4.149412 6.400367 2.815657 4.995524 15 C 1.750866 4.153214 7.826036 2.989773 4.285001 16 C 5.223332 1.355221 3.593832 3.736430 3.318721 17 C 6.226158 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238441 9.935471 4.302283 5.609712 19 C 6.538954 2.339440 2.347033 4.867560 4.347734 20 C 7.382437 4.115813 2.357923 4.138551 4.572965 21 C 5.876628 3.473828 5.731811 4.168591 1.341998 22 C 1.713969 5.994545 10.128737 5.049534 5.792112 23 C 7.491776 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602625 11.069882 5.075483 6.561579 25 C 7.021405 5.090712 6.192243 3.991887 2.086369 26 C 4.708572 8.707214 12.385315 6.452550 7.717484 27 C 4.964606 7.998725 10.972958 4.763779 6.602188 28 C 6.082429 9.971768 13.471557 7.362476 8.728396 29 C 6.284084 9.357182 12.179868 5.931387 7.756025 30 C 6.762599 10.267212 13.381585 7.142125 8.748574 31 C 8.187965 11.652182 14.628423 8.364027 9.983902 32 H 2.799623 2.381621 6.073995 3.308869 4.055258 33 H 3.260583 3.879935 7.413525 2.557237 2.075300 34 H 3.274405 2.286754 6.393146 3.354398 2.058640 35 H 4.394230 4.989210 6.953531 2.516416 5.171827 36 H 4.824115 3.972142 5.470341 3.102529 5.121578 37 H 3.893259 4.674582 7.092397 3.844133 5.910813 38 H 5.154290 4.562742 6.351211 0.976446 2.469630 39 H 6.420027 4.494167 4.502894 2.327447 3.853969 40 H 6.955485 2.578363 2.609984 5.840426 5.031967 41 H 8.335920 5.200134 2.599296 4.761567 5.390487 42 H 5.764200 3.041653 5.746412 4.830853 2.129372 43 H 2.451574 6.802573 11.089158 6.083424 6.594729 44 H 7.967104 6.092791 6.628308 4.585797 3.127419 45 H 4.443004 8.699258 12.642758 6.964585 7.987436 46 H 4.885009 7.359797 10.033388 3.818015 5.915131 47 H 6.789381 10.842277 14.475493 8.408988 9.652580 48 H 7.107212 9.822871 12.280790 6.081727 8.045078 6 7 8 9 10 6 N 0.000000 7 N 5.102244 0.000000 8 N 6.962407 2.256502 0.000000 9 N 7.600458 10.645721 12.752795 0.000000 10 C 3.180958 2.946543 4.380331 10.280599 0.000000 11 C 2.481331 4.441188 5.821676 10.017987 1.556832 12 C 3.540593 2.417661 3.596303 10.323280 1.549594 13 C 4.625190 3.312599 4.120130 11.713264 1.531712 14 C 3.005893 5.362754 6.863180 10.067510 2.545411 15 C 1.296058 4.891706 6.454523 8.858748 2.527377 16 C 5.493764 4.140317 4.272343 12.835255 2.571047 17 C 5.436958 3.610971 4.434612 12.073205 2.543502 18 C 1.375158 5.966421 7.766616 6.859904 4.372917 19 C 6.825799 5.033743 4.722791 14.126717 3.861158 20 C 6.779371 4.596360 4.870400 13.425551 3.838605 21 C 6.037744 2.199207 1.322319 12.288491 3.504495 22 C 2.313810 6.415867 7.923588 7.771487 4.749070 23 C 7.357189 5.201339 4.986102 14.372410 4.327629 24 C 2.446966 6.678412 8.638370 5.392420 5.468735 25 C 6.415063 1.323830 1.353053 11.766578 4.038156 26 C 3.732529 7.885362 9.764872 4.832320 6.769553 27 C 2.823300 6.441306 8.571832 4.834790 5.501995 28 C 4.867136 8.735537 10.697495 3.509378 7.859324 29 C 4.207355 7.452529 9.616673 3.511854 6.793295 30 C 5.060503 8.545286 10.632860 2.592412 7.873154 31 C 6.455622 9.673759 11.778251 1.163095 9.187884 32 H 3.327578 4.928611 5.928363 10.927304 2.141985 33 H 2.959978 2.712983 4.211601 9.343088 2.162661 34 H 3.980185 3.297977 3.919007 10.976818 2.202735 35 H 2.758117 5.284294 7.046029 9.258788 2.814122 36 H 4.037986 5.455407 6.747177 11.013838 2.760631 37 H 3.259193 6.373849 7.828245 10.150136 3.496690 38 H 3.739735 1.953634 4.042725 9.569627 1.929140 39 H 5.192914 3.525426 4.780520 11.346987 2.703412 40 H 7.570206 5.852694 5.241095 14.983369 4.725388 41 H 7.517177 5.193807 5.485482 13.818744 4.710446 42 H 6.369784 3.226828 2.152147 12.899192 3.902477 43 H 3.357138 7.250604 8.661649 7.742298 5.762662 44 H 7.132250 2.102471 2.148144 11.956875 4.873165 45 H 4.091619 8.320726 10.051258 5.636787 7.076578 46 H 2.444207 5.663568 7.849800 5.658017 4.701766 47 H 5.835121 9.702633 11.605983 3.487270 8.848403 48 H 4.841723 7.568935 9.783935 3.491764 7.113572 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880420 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395767 3.601161 4.884311 18 C 3.663611 4.371764 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799369 2.524884 3.396941 5.990149 5.387963 22 C 3.912727 4.484224 6.145715 4.781237 2.437343 23 C 5.070392 5.069188 2.796047 5.194128 6.515619 24 C 4.920590 5.483939 6.970592 5.317218 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132840 26 C 6.151598 6.644096 8.278205 6.580339 4.721845 27 C 5.190713 5.701137 6.951212 5.363730 4.109383 28 C 7.339792 7.762509 9.368959 7.652156 5.968761 29 C 6.551827 6.969472 8.214740 6.629829 5.495023 30 C 7.515408 7.907683 9.344762 7.677376 6.295497 31 C 8.888672 9.227590 10.637523 8.981043 7.706235 32 H 1.095328 2.815802 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610198 34 H 2.741754 1.088957 2.866751 4.219558 3.051481 35 H 2.160799 4.173320 3.534675 1.090872 2.732495 36 H 2.169515 4.237375 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774833 3.728330 39 H 3.727193 3.887348 2.128965 3.585343 4.897900 40 H 5.167373 5.049529 3.426718 5.667198 6.473931 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960712 2.863730 3.701960 6.235198 5.548601 43 H 4.950111 5.345778 7.143916 5.831280 3.498589 44 H 6.420019 4.446006 4.796294 7.181278 6.979339 45 H 6.339328 6.843931 8.563878 6.879195 4.850095 46 H 4.531414 5.076778 6.085973 4.612430 3.697335 47 H 8.283441 8.680564 10.363707 8.624420 6.868943 48 H 7.015923 7.390503 8.451712 6.966337 6.128707 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747344 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091355 2.427624 0.000000 21 C 3.417145 4.103813 6.807886 4.130213 4.723701 22 C 6.633712 7.237393 1.373183 7.994897 8.514921 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865156 7.703644 1.467805 9.218402 9.079860 25 C 4.582541 4.099700 7.261281 5.181078 4.747030 26 C 9.092609 9.071442 2.508775 10.460333 10.444091 27 C 8.030584 7.448686 2.476562 9.331244 8.825802 28 C 10.275566 10.049380 3.777756 11.633851 11.432992 29 C 9.344922 8.606020 3.756577 10.625771 9.969505 30 C 10.392743 9.845530 4.267534 11.713214 11.222278 31 C 11.731305 11.053829 5.696822 13.035217 12.418189 32 H 2.754045 3.835823 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576211 5.447885 5.721538 34 H 2.914149 4.171972 4.665154 4.198053 5.169110 35 H 4.575885 3.812387 4.067587 5.600030 4.977795 36 H 3.399731 2.967748 5.339086 4.184387 3.826429 37 H 4.577053 4.602296 4.331060 5.543171 5.560889 38 H 3.984041 2.882581 4.847205 5.034264 4.194023 39 H 3.353124 1.084445 6.519976 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845286 2.167312 8.855231 3.403045 1.084565 42 H 3.320361 4.597802 7.070782 3.958580 5.097453 43 H 7.550586 8.273165 2.218365 8.902946 9.538848 44 H 5.463951 4.625817 7.983084 5.940671 5.159621 45 H 9.235527 9.481424 2.741138 10.607376 10.829535 46 H 7.247074 6.471919 2.660819 8.502531 7.838270 47 H 11.219624 11.088384 4.657047 12.587213 12.470981 48 H 9.670079 8.673511 4.626601 10.893232 10.000717 21 22 23 24 25 21 C 0.000000 22 C 6.829427 0.000000 23 C 4.713159 8.822862 0.000000 24 C 7.815458 2.537918 9.737218 0.000000 25 C 2.086972 7.640463 5.231009 7.968321 0.000000 26 C 8.917569 3.035369 11.051383 1.402877 9.143516 27 C 7.919602 3.766430 9.657655 1.403077 7.714443 28 C 9.954429 4.416508 12.138671 2.424502 9.966883 29 C 9.068055 4.950276 10.879321 2.424609 8.669174 30 C 10.025645 5.215750 12.064659 2.800011 9.754413 31 C 11.255643 6.621425 13.323849 4.229327 10.833238 32 H 4.794825 4.236005 4.840828 5.688540 5.922405 33 H 3.252651 3.763318 6.105228 4.577666 3.887587 34 H 2.649064 4.456840 5.153439 5.924504 4.131686 35 H 6.297633 4.863583 5.741084 4.854749 6.446500 36 H 5.964916 5.804040 4.338234 6.371787 6.410816 37 H 6.875215 4.702630 5.954685 5.379266 7.495093 38 H 3.676754 5.577996 5.087419 5.513400 3.139376 39 H 4.575438 7.201774 3.376996 7.304219 4.136879 40 H 4.611764 8.511836 2.163332 9.949846 5.906655 41 H 5.541809 9.383763 2.145451 9.744810 5.234351 42 H 1.080808 6.889369 4.799781 8.197956 3.146937 43 H 7.558622 1.081069 9.793957 2.946643 8.433468 44 H 3.131877 8.475283 5.779019 8.553484 1.081059 45 H 9.110005 2.745814 11.316196 2.163445 9.561190 46 H 7.253989 4.022258 8.733368 2.146481 6.938762 47 H 10.843020 5.084530 13.140600 3.409980 10.914756 48 H 9.361445 5.891430 11.013593 3.410165 8.730148 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812775 6.127532 8.077194 7.505802 8.383892 33 H 5.690337 4.832161 6.773184 6.067583 6.938387 34 H 6.973460 6.357866 8.186592 7.667393 8.495843 35 H 6.174784 4.652566 7.111881 5.832432 6.968717 36 H 7.656753 6.333063 8.709092 7.565846 8.673111 37 H 6.516013 5.584957 7.613675 6.829665 7.754289 38 H 6.856335 5.120955 7.694567 6.191330 7.408903 39 H 8.699060 6.870080 9.567973 7.933635 9.231418 40 H 11.135138 10.169962 12.358018 11.492366 12.525594 41 H 11.131712 9.360052 12.045604 10.422528 11.726638 42 H 9.235090 8.464871 10.355046 9.672228 10.556914 43 H 2.934255 4.309055 4.265956 5.311090 5.296435 44 H 9.730985 8.148864 10.445561 8.983864 10.106328 45 H 1.085615 3.405966 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250133 3.316145 0.000000 34 H 9.856611 2.586999 1.779317 0.000000 35 H 8.208821 3.061827 4.260696 4.715315 0.000000 36 H 9.947954 2.505960 4.735147 4.531407 1.776324 37 H 9.061613 2.488039 4.899694 4.856964 1.774671 38 H 8.570436 4.032744 2.550151 3.470676 3.470066 39 H 10.370782 4.283731 4.506146 4.628509 3.475040 40 H 13.874470 4.519463 6.127197 4.670323 6.485314 41 H 12.857263 5.782257 6.574380 6.174249 5.530605 42 H 11.835417 4.719741 3.649636 2.548351 6.702731 43 H 6.631401 5.175815 4.582200 5.222789 5.926084 44 H 11.089778 6.855888 4.776306 5.183149 7.044044 45 H 4.584501 6.847591 5.920758 7.007399 6.632492 46 H 4.601720 5.549507 4.321230 5.839561 3.811179 47 H 2.670963 8.961072 7.676667 9.038040 8.127284 48 H 2.672963 8.032913 6.545539 8.189617 6.060307 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967128 4.812267 0.000000 39 H 3.088300 4.639656 2.414609 0.000000 40 H 5.007024 6.211944 6.009323 4.953640 0.000000 41 H 4.482189 6.253616 4.750751 2.505188 4.301125 42 H 6.199941 7.012995 4.499762 5.237890 4.202578 43 H 6.851016 5.680488 6.555419 8.257252 9.353652 44 H 7.085199 8.241496 3.659494 4.497563 6.696781 45 H 7.965985 6.713466 7.401214 9.220218 11.194679 46 H 5.503720 4.984988 4.189080 5.838882 9.392119 47 H 9.694858 8.521720 8.734340 10.631883 13.275116 48 H 7.813039 7.251738 6.267080 7.895840 11.816495 41 42 43 44 45 41 H 0.000000 42 H 6.004474 0.000000 43 H 10.426350 7.552410 0.000000 44 H 5.442953 4.163520 9.270913 0.000000 45 H 11.588508 9.306034 2.292181 10.230954 0.000000 46 H 8.328685 7.862720 4.770685 7.345187 4.296477 47 H 13.103766 11.198956 4.726713 11.402301 2.462744 48 H 10.348065 10.056252 6.330293 8.922992 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864518 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4996359405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4452875101 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2112 1082. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 341. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2226 2026. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000314 -0.000000875 -0.000000605 2 9 0.000000175 -0.000000201 0.000000244 3 9 -0.000000296 0.000000889 0.000000777 4 8 -0.000000194 0.000000331 0.000000186 5 7 0.000000251 -0.000000038 0.000000875 6 7 -0.000000154 -0.000000234 -0.000000521 7 7 0.000000256 0.000000273 0.000001034 8 7 0.000000491 0.000000152 0.000001549 9 7 -0.000000222 -0.000000228 -0.000000937 10 6 0.000000001 0.000000064 0.000000189 11 6 -0.000000056 -0.000000039 -0.000000283 12 6 0.000000183 -0.000000140 0.000000437 13 6 -0.000000087 0.000000336 0.000000293 14 6 -0.000000304 0.000000307 -0.000000518 15 6 -0.000000014 -0.000000170 -0.000000397 16 6 0.000000030 0.000000150 0.000000376 17 6 -0.000000222 0.000000715 0.000000493 18 6 0.000000088 -0.000000483 -0.000000630 19 6 0.000000012 0.000000340 0.000000565 20 6 -0.000000334 0.000000903 0.000000595 21 6 0.000000330 -0.000000161 0.000001110 22 6 0.000000250 -0.000000833 -0.000000574 23 6 -0.000000209 0.000000725 0.000000614 24 6 0.000000077 -0.000000477 -0.000000748 25 6 0.000000066 0.000000228 0.000001286 26 6 0.000000135 -0.000000619 -0.000000870 27 6 -0.000000077 -0.000000197 -0.000000634 28 6 0.000000090 -0.000000693 -0.000000927 29 6 -0.000000186 -0.000000031 -0.000000643 30 6 -0.000000104 -0.000000322 -0.000000844 31 6 -0.000000015 -0.000000227 -0.000000948 32 1 0.000000036 -0.000000196 -0.000000309 33 1 0.000000249 -0.000000266 0.000000342 34 1 0.000000322 -0.000000396 0.000000337 35 1 -0.000000387 0.000000435 -0.000000534 36 1 -0.000000378 0.000000491 -0.000000427 37 1 -0.000000348 0.000000190 -0.000000856 38 1 -0.000000081 0.000000422 0.000000448 39 1 -0.000000338 0.000000852 0.000000418 40 1 0.000000055 0.000000188 0.000000558 41 1 -0.000000463 0.000001202 0.000000671 42 1 0.000000504 -0.000000293 0.000001028 43 1 0.000000409 -0.000001113 -0.000000717 44 1 0.000000176 0.000000519 0.000001565 45 1 0.000000262 -0.000000969 -0.000000973 46 1 -0.000000194 0.000000134 -0.000000434 47 1 0.000000177 -0.000000872 -0.000001116 48 1 -0.000000273 0.000000228 -0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001565 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000031 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= -1.05D-11 DEPred=-2.16D-11 R= 4.84D-01 Trust test= 4.84D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-2.54551005D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86159 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95711 0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 -0.00000 0.00000 -0.00000 -0.00000 1.88478 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 -0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 -0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00527 D2 -3.12071 0.00000 0.00000 -0.00000 -0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D4 3.12486 -0.00000 0.00000 0.00001 0.00001 3.12487 D5 -2.84285 -0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 -0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 -0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00001 0.00001 1.88658 D64 -1.23761 -0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 0.00001 0.00001 -2.23446 D66 0.92454 -0.00000 0.00000 0.00000 0.00000 0.92454 D67 -0.14732 -0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01168 -0.00000 0.00000 0.00000 0.00000 3.01168 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12475 -0.00000 0.00000 -0.00001 -0.00001 -3.12476 D87 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95818 -0.00000 0.00000 -0.00007 -0.00007 -2.95825 D90 0.18627 -0.00000 0.00000 -0.00007 -0.00007 0.18620 D91 0.20058 -0.00000 0.00000 -0.00007 -0.00007 0.20051 D92 -2.93816 -0.00000 0.00000 -0.00007 -0.00007 -2.93823 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 -0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00001 0.00001 3.12315 D112 -0.01172 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.038327D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666350 2.622480 2 9 0 -3.555399 -0.966413 1.769293 3 9 0 -6.962338 -0.892105 -1.447335 4 8 0 -0.771059 0.250110 -1.225934 5 7 0 -2.107289 1.983594 0.748232 6 7 0 1.548477 -1.080828 0.259654 7 7 0 -1.831403 2.689223 -0.369658 8 7 0 -3.692638 3.487775 0.625289 9 7 0 8.589020 0.983219 -1.724636 10 6 0 -1.492579 -0.226752 -0.115882 11 6 0 -0.878226 -1.597556 0.293008 12 6 0 -1.353533 0.788751 1.046297 13 6 0 -2.971504 -0.419542 -0.464817 14 6 0 -0.803505 -2.546898 -0.904054 15 6 0 0.481441 -1.427270 0.908636 16 6 0 -3.932299 -0.775423 0.481624 17 6 0 -3.422677 -0.232974 -1.772410 18 6 0 2.645160 -0.978011 1.082925 19 6 0 -5.275447 -0.939932 0.183824 20 6 0 -4.760321 -0.388424 -2.123522 21 6 0 -3.225108 2.461878 1.316286 22 6 0 2.398284 -1.257587 2.404485 23 6 0 -5.667545 -0.739277 -1.133407 24 6 0 3.930255 -0.573915 0.500098 25 6 0 -2.810317 3.580032 -0.396352 26 6 0 5.129162 -0.655830 1.223960 27 6 0 3.962955 -0.088766 -0.816027 28 6 0 6.328586 -0.255195 0.657064 29 6 0 5.157642 0.313092 -1.393436 30 6 0 6.348408 0.233655 -0.657674 31 6 0 7.583537 0.646727 -1.246551 32 1 0 -1.543336 -2.020640 1.053516 33 1 0 -0.298605 1.051320 1.156148 34 1 0 -1.723740 0.385125 1.987499 35 1 0 -0.125567 -2.143514 -1.657501 36 1 0 -1.792200 -2.676834 -1.352168 37 1 0 -0.433341 -3.525585 -0.587637 38 1 0 -0.968635 1.203509 -1.299697 39 1 0 -2.689896 0.035178 -2.525501 40 1 0 -5.988764 -1.212169 0.953025 41 1 0 -5.102124 -0.241716 -3.142310 42 1 0 -3.647407 2.040617 2.217590 43 1 0 3.080203 -1.234550 3.243035 44 1 0 -2.879196 4.322347 -1.179240 45 1 0 5.130924 -1.048346 2.236130 46 1 0 3.033772 -0.031091 -1.373145 47 1 0 7.253806 -0.322585 1.220382 48 1 0 5.177855 0.690744 -2.410806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442748 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559712 4.266599 6.299651 0.000000 5 N 4.998819 3.441240 6.054887 2.947510 0.000000 6 N 2.562493 5.323688 8.682361 3.059186 4.795208 7 N 5.880288 4.572850 6.349314 2.794067 1.350446 8 N 7.090416 4.600802 5.845516 4.737629 2.188837 9 N 9.348665 12.786537 15.666476 9.401980 11.023922 10 C 3.819915 2.890711 5.668661 1.407197 2.451570 11 C 2.841854 3.121701 6.367329 2.394272 3.813458 12 C 3.595659 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952127 4.149414 6.400368 2.815655 4.995524 15 C 1.750865 4.153215 7.826036 2.989774 4.285003 16 C 5.223334 1.355221 3.593832 3.736430 3.318722 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238442 9.935472 4.302286 5.609715 19 C 6.538956 2.339440 2.347033 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138550 4.572966 21 C 5.876636 3.473829 5.731814 4.168592 1.341998 22 C 1.713969 5.994546 10.128738 5.049538 5.792117 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602626 11.069883 5.075486 6.561582 25 C 7.021414 5.090711 6.192241 3.991888 2.086369 26 C 4.708572 8.707207 12.385314 6.452543 7.717454 27 C 4.964610 7.998737 10.972964 4.763796 6.602231 28 C 6.082430 9.971762 13.471555 7.362471 8.728372 29 C 6.284088 9.357193 12.179873 5.931401 7.756065 30 C 6.762602 10.267215 13.381586 7.142128 8.748581 31 C 8.187968 11.652185 14.628424 8.364030 9.983911 32 H 2.799622 2.381623 6.073995 3.308868 4.055260 33 H 3.260593 3.879935 7.413525 2.557238 2.075300 34 H 3.274413 2.286754 6.393146 3.354398 2.058640 35 H 4.394227 4.989212 6.953534 2.516415 5.171827 36 H 4.824113 3.972144 5.470342 3.102525 5.121577 37 H 3.893254 4.674583 7.092397 3.844132 5.910813 38 H 5.154296 4.562742 6.351209 0.976446 2.469632 39 H 6.420028 4.494167 4.502894 2.327446 3.853970 40 H 6.955487 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599296 4.761566 5.390487 42 H 5.764207 3.041655 5.746416 4.830854 2.129372 43 H 2.451573 6.802575 11.089160 6.083430 6.594739 44 H 7.967113 6.092790 6.628305 4.585797 3.127419 45 H 4.443003 8.699245 12.642757 6.964573 7.987380 46 H 4.885013 7.359818 10.033397 3.818047 5.915210 47 H 6.789381 10.842265 14.475489 8.408977 9.652538 48 H 7.107216 9.822887 12.280796 6.081748 8.045142 6 7 8 9 10 6 N 0.000000 7 N 5.102246 0.000000 8 N 6.962407 2.256502 0.000000 9 N 7.600457 10.645733 12.752807 0.000000 10 C 3.180958 2.946543 4.380332 10.280602 0.000000 11 C 2.481331 4.441188 5.821677 10.017985 1.556832 12 C 3.540593 2.417661 3.596303 10.323287 1.549594 13 C 4.625191 3.312598 4.120132 11.713266 1.531712 14 C 3.005893 5.362753 6.863181 10.067503 2.545410 15 C 1.296058 4.891707 6.454525 8.858748 2.527378 16 C 5.493764 4.140316 4.272345 12.835258 2.571047 17 C 5.436959 3.610970 4.434615 12.073205 2.543502 18 C 1.375158 5.966424 7.766618 6.859906 4.372918 19 C 6.825800 5.033742 4.722793 14.126719 3.861158 20 C 6.779371 4.596359 4.870404 13.425551 3.838605 21 C 6.037744 2.199207 1.322319 12.288501 3.504496 22 C 2.313810 6.415873 7.923593 7.771491 4.749072 23 C 7.357190 5.201338 4.986105 14.372411 4.327629 24 C 2.446966 6.678416 8.638373 5.392421 5.468737 25 C 6.415065 1.323830 1.353053 11.766591 4.038156 26 C 3.732535 7.885332 9.764836 4.832320 6.769545 27 C 2.823293 6.441355 8.571882 4.834790 5.502009 28 C 4.867139 8.735512 10.697465 3.509378 7.859318 29 C 4.207349 7.452574 9.616721 3.511855 6.793306 30 C 5.060503 8.545295 10.632868 2.592412 7.873156 31 C 6.455621 9.673769 11.778262 1.163095 9.187887 32 H 3.327578 4.928612 5.928365 10.927303 2.141985 33 H 2.959978 2.712984 4.211601 9.343096 2.162661 34 H 3.980185 3.297977 3.919007 10.976825 2.202735 35 H 2.758116 5.284294 7.046030 9.258779 2.814123 36 H 4.037985 5.455404 6.747178 11.013830 2.760630 37 H 3.259193 6.373848 7.828246 10.150128 3.496690 38 H 3.739736 1.953634 4.042726 9.569633 1.929140 39 H 5.192914 3.525426 4.780523 11.346987 2.703412 40 H 7.570206 5.852693 5.241096 14.983371 4.725388 41 H 7.517177 5.193805 5.485486 13.818744 4.710446 42 H 6.369783 3.226828 2.152147 12.899201 3.902478 43 H 3.357138 7.250616 8.661659 7.742308 5.762666 44 H 7.132251 2.102471 2.148145 11.956889 4.873165 45 H 4.091630 8.320670 10.051192 5.636786 7.076565 46 H 2.444194 5.663658 7.849889 5.658017 4.701792 47 H 5.835127 9.702589 11.605930 3.487270 8.848392 48 H 4.841715 7.569009 9.784013 3.491765 7.113590 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880422 3.850288 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853256 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663612 4.371766 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822767 20 C 4.729934 4.799968 2.439699 4.669315 6.144042 21 C 4.799371 2.524884 3.396943 5.990151 5.387964 22 C 3.912727 4.484228 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483941 6.970593 5.317216 3.576232 25 C 5.569167 3.463338 4.003406 6.467173 6.132841 26 C 6.151603 6.644074 8.278200 6.580359 4.721849 27 C 5.190707 5.701170 6.951222 5.363702 4.109380 28 C 7.339796 7.762492 9.368954 7.652170 5.968765 29 C 6.551821 6.969501 8.214749 6.629804 5.495020 30 C 7.515408 7.907689 9.344764 7.677371 6.295498 31 C 8.888671 9.227597 10.637524 8.981036 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176904 2.610200 34 H 2.741755 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173320 3.534676 1.090872 2.732494 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413268 2.709760 3.774832 3.728332 39 H 3.727192 3.887348 2.128965 3.585341 4.897900 40 H 5.167374 5.049529 3.426718 5.667200 6.473932 41 H 5.610795 5.714737 3.426387 5.366729 6.999421 42 H 4.960714 2.863730 3.701963 6.235201 5.548602 43 H 4.950110 5.345786 7.143918 5.831277 3.498589 44 H 6.420019 4.446005 4.796293 7.181277 6.979341 45 H 6.339340 6.843889 8.563869 6.879234 4.850105 46 H 4.531402 5.076839 6.085992 4.612377 3.697328 47 H 8.283448 8.680533 10.363699 8.624445 6.868947 48 H 7.015913 7.390548 8.451725 6.966297 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417147 4.103816 6.807888 4.130215 4.723704 22 C 6.633714 7.237394 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218403 9.079862 25 C 4.582540 4.099700 7.261284 5.181076 4.747028 26 C 9.092603 9.071439 2.508776 10.460329 10.444089 27 C 8.030594 7.448694 2.476563 9.331252 8.825808 28 C 10.275562 10.049377 3.777757 11.633847 11.432990 29 C 9.344931 8.606026 3.756578 10.625778 9.969510 30 C 10.392746 9.845531 4.267536 11.713216 11.222278 31 C 11.731307 11.053830 5.696824 13.035219 12.418190 32 H 2.754046 3.835822 4.316415 3.981576 4.806941 33 H 4.122584 4.470536 3.576213 5.447885 5.721538 34 H 2.914149 4.171972 4.665156 4.198053 5.169110 35 H 4.575887 3.812389 4.067586 5.600032 4.977796 36 H 3.399733 2.967746 5.339086 4.184389 3.826427 37 H 4.577054 4.602294 4.331060 5.543171 5.560888 38 H 3.984040 2.882579 4.847209 5.034263 4.194021 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638076 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320364 4.597806 7.070783 3.958585 5.097457 43 H 7.550588 8.273168 2.218366 8.902947 9.538851 44 H 5.463950 4.625815 7.983088 5.940669 5.159618 45 H 9.235518 9.481420 2.741141 10.607369 10.829533 46 H 7.247092 6.471932 2.660819 8.502545 7.838280 47 H 11.219615 11.088378 4.657048 12.587206 12.470976 48 H 9.670093 8.673521 4.626602 10.893243 10.000723 21 22 23 24 25 21 C 0.000000 22 C 6.829431 0.000000 23 C 4.713161 8.822863 0.000000 24 C 7.815460 2.537919 9.737219 0.000000 25 C 2.086972 7.640469 5.231007 7.968326 0.000000 26 C 8.917536 3.035366 11.051381 1.402877 9.143482 27 C 7.919647 3.766436 9.657662 1.403077 7.714495 28 C 9.954402 4.416508 12.138668 2.424502 9.966855 29 C 9.068096 4.950282 10.879327 2.424609 8.669224 30 C 10.025652 5.215755 12.064660 2.800012 9.754423 31 C 11.255652 6.621429 13.323850 4.229328 10.833251 32 H 4.794827 4.236005 4.840828 5.688540 5.922405 33 H 3.252651 3.763324 6.105228 4.577668 3.887588 34 H 2.649063 4.456844 5.153439 5.924506 4.131686 35 H 6.297634 4.863581 5.741087 4.854747 6.446500 36 H 5.964917 5.804038 4.338235 6.371785 6.410813 37 H 6.875216 4.702628 5.954684 5.379266 7.495092 38 H 3.676755 5.578002 5.087418 5.513404 3.139377 39 H 4.575440 7.201776 3.376996 7.304220 4.136880 40 H 4.611765 8.511837 2.163332 9.949847 5.906652 41 H 5.541812 9.383765 2.145451 9.744812 5.234350 42 H 1.080808 6.889372 4.799786 8.197958 3.146937 43 H 7.558630 1.081069 9.793959 2.946647 8.433480 44 H 3.131877 8.475290 5.779016 8.553489 1.081059 45 H 9.109943 2.745806 11.316193 2.163446 9.561128 46 H 7.254069 4.022267 8.733379 2.146481 6.938856 47 H 10.842973 5.084528 13.140595 3.409980 10.914706 48 H 9.361512 5.891438 11.013601 3.410166 8.730229 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812782 6.127526 8.077198 7.505797 8.383891 33 H 5.690309 4.832202 6.773162 6.067618 6.938394 34 H 6.973438 6.357895 8.186575 7.667419 8.495849 35 H 6.174803 4.652535 7.111895 5.832403 6.968710 36 H 7.656771 6.333037 8.709105 7.565821 8.673105 37 H 6.516043 5.584918 7.613698 6.829630 7.754283 38 H 6.856320 5.120986 7.694555 6.191357 7.408909 39 H 8.699058 6.870087 9.567970 7.933640 9.231419 40 H 11.135134 10.169971 12.358014 11.492374 12.525597 41 H 11.131712 9.360056 12.045603 10.422531 11.726639 42 H 9.235057 8.464911 10.355019 9.672266 10.556920 43 H 2.934249 4.309067 4.265955 5.311103 5.296443 44 H 9.730951 8.148919 10.445532 8.983917 10.106339 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250141 3.316146 0.000000 34 H 9.856617 2.587001 1.779317 0.000000 35 H 8.208812 3.061827 4.260696 4.715315 0.000000 36 H 9.947947 2.505960 4.735146 4.531408 1.776324 37 H 9.061605 2.488038 4.899694 4.856965 1.774671 38 H 8.570442 4.032744 2.550153 3.470677 3.470065 39 H 10.370782 4.283730 4.506146 4.628508 3.475040 40 H 13.874473 4.519464 6.127198 4.670324 6.485317 41 H 12.857263 5.782256 6.574380 6.174249 5.530607 42 H 11.835425 4.719744 3.649635 2.548350 6.702734 43 H 6.631410 5.175814 4.582210 5.222795 5.926080 44 H 11.089792 6.855888 4.776306 5.183149 7.044044 45 H 4.584500 6.847605 5.920705 7.007358 6.632530 46 H 4.601720 5.549496 4.321305 5.839613 3.811116 47 H 2.670963 8.961079 7.676630 9.038011 8.127307 48 H 2.672964 8.032903 6.545593 8.189658 6.060261 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967124 4.812266 0.000000 39 H 3.088296 4.639654 2.414607 0.000000 40 H 5.007026 6.211945 6.009322 4.953640 0.000000 41 H 4.482188 6.253614 4.750749 2.505188 4.301125 42 H 6.199944 7.012997 4.499764 5.237893 4.202582 43 H 6.851013 5.680482 6.555429 8.257255 9.353653 44 H 7.085196 8.241495 3.659494 4.497563 6.696778 45 H 7.966022 6.713525 7.401186 9.220215 11.194672 46 H 5.503671 4.984916 4.189140 5.838894 9.392134 47 H 9.694881 8.521759 8.734317 10.631878 13.275108 48 H 7.812999 7.251682 6.267123 7.895848 11.816506 41 42 43 44 45 41 H 0.000000 42 H 6.004479 0.000000 43 H 10.426352 7.552416 0.000000 44 H 5.442951 4.163520 9.270926 0.000000 45 H 11.588509 9.305973 2.292158 10.230890 0.000000 46 H 8.328692 7.862792 4.770701 7.345285 4.296478 47 H 13.103763 11.198910 4.726708 11.402249 2.462742 48 H 10.348069 10.056314 6.330310 8.923080 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4990576553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4447092818 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2419 764. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1856. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2237 2104. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000019 -0.000000584 -0.000000546 2 9 0.000000153 -0.000000184 0.000000093 3 9 -0.000000484 0.000000871 0.000000713 4 8 -0.000000157 0.000000486 0.000000231 5 7 0.000000184 -0.000000006 0.000000804 6 7 -0.000000341 -0.000000214 -0.000000186 7 7 -0.000000011 -0.000000004 0.000001115 8 7 0.000000100 0.000000060 0.000001365 9 7 -0.000000244 -0.000000251 -0.000000938 10 6 -0.000000197 0.000000148 0.000000252 11 6 0.000000054 -0.000000013 -0.000000053 12 6 0.000000308 -0.000000229 0.000000433 13 6 -0.000000343 0.000000288 0.000000327 14 6 -0.000000348 0.000000306 -0.000000544 15 6 0.000000256 -0.000000395 -0.000000694 16 6 0.000000348 0.000000237 0.000000309 17 6 -0.000000059 0.000000695 0.000000712 18 6 0.000000119 -0.000000400 -0.000000899 19 6 0.000000005 0.000000315 0.000000644 20 6 -0.000000239 0.000000953 0.000000437 21 6 0.000000739 -0.000000263 0.000001190 22 6 0.000000323 -0.000000965 -0.000000675 23 6 -0.000000163 0.000000695 0.000000751 24 6 -0.000000022 -0.000000418 -0.000000704 25 6 0.000000492 0.000000510 0.000001342 26 6 0.000000229 -0.000000721 -0.000000946 27 6 -0.000000121 -0.000000056 -0.000000576 28 6 0.000000090 -0.000000679 -0.000001004 29 6 -0.000000227 -0.000000036 -0.000000641 30 6 -0.000000179 -0.000000395 -0.000000718 31 6 0.000000069 -0.000000159 -0.000000972 32 1 0.000000067 -0.000000137 -0.000000360 33 1 0.000000143 -0.000000294 0.000000333 34 1 0.000000366 -0.000000354 0.000000270 35 1 -0.000000410 0.000000395 -0.000000524 36 1 -0.000000341 0.000000458 -0.000000436 37 1 -0.000000340 0.000000169 -0.000000887 38 1 -0.000000020 0.000000329 0.000000451 39 1 -0.000000410 0.000000845 0.000000404 40 1 0.000000033 0.000000184 0.000000572 41 1 -0.000000497 0.000001202 0.000000637 42 1 0.000000470 -0.000000284 0.000001049 43 1 0.000000499 -0.000001094 -0.000000642 44 1 0.000000125 0.000000545 0.000001562 45 1 0.000000253 -0.000001047 -0.000000957 46 1 -0.000000166 0.000000143 -0.000000419 47 1 0.000000157 -0.000000911 -0.000001122 48 1 -0.000000281 0.000000263 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001562 RMS 0.000000552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000071 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -2.09D-11 DEPred=-2.04D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-7.79420254D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44903 0.55097 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 -0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 -0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 -0.00000 -0.00000 0.00000 -0.00000 2.59867 R12 2.50168 0.00000 -0.00000 0.00000 0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 -0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 0.00000 2.94199 R17 2.92831 -0.00000 -0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 -0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 -0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 -0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 -0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 -0.00000 0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 -0.00000 0.00000 -0.00000 2.77375 R34 2.62468 0.00000 -0.00000 0.00000 -0.00000 2.62468 R35 2.04807 0.00000 -0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 -0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 -0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 -0.00000 0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 -0.00000 0.00000 -0.00000 2.65143 R42 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 0.00000 2.05023 R47 2.65094 -0.00000 -0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 -0.00000 0.00000 -0.00000 1.56037 A2 1.86160 0.00000 -0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 -0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 -0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 -0.00000 0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 -0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 -0.00000 0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 0.00000 1.93694 A12 1.92265 0.00000 -0.00000 0.00000 -0.00000 1.92265 A13 1.90713 -0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 -0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 -0.00000 0.00000 -0.00000 1.94442 A17 1.85755 0.00000 -0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 -0.00000 0.00000 1.92500 A19 1.91059 0.00000 0.00000 -0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 -0.00000 0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 -0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 0.00000 1.95500 A26 1.90753 -0.00000 -0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 -0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 -0.00000 0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 -0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 -0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 -0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 -0.00000 0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 -0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 -0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 0.00000 -0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 -0.00000 0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 -0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 -0.00000 -0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 0.00000 -0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 -0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 0.00000 2.12766 A63 2.12618 -0.00000 -0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 -0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 0.00000 -0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 -0.00000 0.00000 -0.00000 2.10797 A70 2.09853 -0.00000 -0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 0.00000 0.00000 -0.00000 0.00000 2.07661 A72 2.10711 -0.00000 -0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 0.00000 2.10450 A75 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 -0.00000 0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 -0.00000 0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 -0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00527 -0.00000 -0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 -0.00000 0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 -0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 0.00000 -0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 -0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 -0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 -0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 -0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 -0.00000 0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99060 D19 0.15702 -0.00000 -0.00000 0.00000 -0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 -0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 -0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 -0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 -0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 -0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 -0.00000 0.00000 -0.00000 -0.91612 D31 1.23792 -0.00000 -0.00000 0.00000 -0.00000 1.23792 D32 -2.99482 0.00000 -0.00000 0.00000 -0.00000 -2.99482 D33 -2.98587 0.00000 -0.00000 0.00000 -0.00000 -2.98587 D34 -0.83182 -0.00000 -0.00000 0.00000 -0.00000 -0.83183 D35 1.21861 0.00000 -0.00000 0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 -0.00000 0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 -0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 -0.00000 0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 -0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 -0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 -0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 0.00000 -0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 -0.00000 -0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 0.00000 -0.00000 0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 -0.00000 0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 -0.00000 0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 -0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 -0.00000 0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 -0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 -0.00000 0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 -0.00000 0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 -0.00000 0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 -0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 -0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 -0.00000 0.00000 0.00000 -2.23446 D66 0.92454 0.00000 -0.00000 0.00000 0.00000 0.92455 D67 -0.14732 0.00000 -0.00000 0.00000 0.00000 -0.14732 D68 3.01168 0.00000 -0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 -0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 -0.00000 0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 -0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 -0.00000 0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 -0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 -0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 -0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 -0.00000 0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 -0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 -0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 -0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 0.00000 0.00000 -0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 -0.00000 -0.00000 -0.00000 3.12872 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95825 0.00000 0.00004 0.00000 0.00004 -2.95821 D90 0.18620 0.00000 0.00004 0.00000 0.00004 0.18624 D91 0.20051 0.00000 0.00004 -0.00000 0.00004 0.20055 D92 -2.93823 0.00000 0.00004 -0.00000 0.00004 -2.93819 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 -0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 -0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 -0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 -0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 -0.00000 0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 -0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 -0.00000 0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 -0.00000 0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 -0.00000 0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 -0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 -0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 -0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 -0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 -0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 -0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.474023D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666342 2.622485 2 9 0 -3.555398 -0.966407 1.769297 3 9 0 -6.962338 -0.892111 -1.447331 4 8 0 -0.771059 0.250102 -1.225937 5 7 0 -2.107287 1.983596 0.748222 6 7 0 1.548476 -1.080828 0.259657 7 7 0 -1.831398 2.689221 -0.369671 8 7 0 -3.692635 3.487778 0.625270 9 7 0 8.589017 0.983231 -1.724632 10 6 0 -1.492579 -0.226754 -0.115882 11 6 0 -0.878226 -1.597557 0.293014 12 6 0 -1.353532 0.788753 1.046293 13 6 0 -2.971504 -0.419544 -0.464816 14 6 0 -0.803507 -2.546904 -0.904044 15 6 0 0.481441 -1.427268 0.908641 16 6 0 -3.932299 -0.775421 0.481627 17 6 0 -3.422678 -0.232981 -1.772409 18 6 0 2.645159 -0.978011 1.082927 19 6 0 -5.275447 -0.939932 0.183828 20 6 0 -4.760321 -0.388433 -2.123520 21 6 0 -3.225106 2.461883 1.316272 22 6 0 2.398285 -1.257583 2.404488 23 6 0 -5.667545 -0.739282 -1.133403 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810312 3.580031 -0.396369 26 6 0 5.129167 -0.655870 1.223945 27 6 0 3.962948 -0.088724 -0.816011 28 6 0 6.328591 -0.255233 0.657051 29 6 0 5.157633 0.313138 -1.393419 30 6 0 6.348405 0.233660 -0.657670 31 6 0 7.583534 0.646736 -1.246546 32 1 0 -1.543337 -2.020637 1.053524 33 1 0 -0.298604 1.051322 1.156143 34 1 0 -1.723739 0.385133 1.987496 35 1 0 -0.125569 -2.143523 -1.657494 36 1 0 -1.792202 -2.676842 -1.352157 37 1 0 -0.433343 -3.525590 -0.587623 38 1 0 -0.968633 1.203502 -1.299703 39 1 0 -2.689896 0.035166 -2.525502 40 1 0 -5.988764 -1.212166 0.953031 41 1 0 -5.102124 -0.241728 -3.142309 42 1 0 -3.647407 2.040626 2.217577 43 1 0 3.080206 -1.234542 3.243036 44 1 0 -2.879189 4.322342 -1.179261 45 1 0 5.130934 -1.048423 2.236101 46 1 0 3.033759 -0.031018 -1.373118 47 1 0 7.253816 -0.322655 1.220357 48 1 0 5.177841 0.690823 -2.410776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559712 4.266598 6.299651 0.000000 5 N 4.998820 3.441241 6.054887 2.947509 0.000000 6 N 2.562494 5.323686 8.682360 3.059183 4.795206 7 N 5.880288 4.572851 6.349317 2.794067 1.350446 8 N 7.090417 4.600803 5.845516 4.737628 2.188837 9 N 9.348664 12.786534 15.666475 9.401978 11.023913 10 C 3.819915 2.890710 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595660 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373025 4.137077 2.422745 2.827263 14 C 3.952126 4.149413 6.400368 2.815655 4.995524 15 C 1.750865 4.153214 7.826036 2.989774 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318722 17 C 6.226161 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238441 9.935471 4.302285 5.609714 19 C 6.538955 2.339440 2.347034 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138550 4.572966 21 C 5.876637 3.473830 5.731813 4.168591 1.341998 22 C 1.713969 5.994547 10.128738 5.049538 5.792119 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602625 11.069882 5.075484 6.561580 25 C 7.021415 5.090713 6.192245 3.991887 2.086369 26 C 4.708572 8.707211 12.385315 6.452548 7.717472 27 C 4.964608 7.998729 10.972961 4.763786 6.602203 28 C 6.082429 9.971765 13.471556 7.362474 8.728385 29 C 6.284086 9.357185 12.179870 5.931392 7.756038 30 C 6.762600 10.267213 13.381585 7.142126 8.748574 31 C 8.187966 11.652182 14.628423 8.364028 9.983903 32 H 2.799622 2.381622 6.073995 3.308868 4.055260 33 H 3.260593 3.879935 7.413525 2.557238 2.075299 34 H 3.274414 2.286754 6.393145 3.354398 2.058640 35 H 4.394227 4.989210 6.953532 2.516414 5.171826 36 H 4.824112 3.972143 5.470341 3.102526 5.121577 37 H 3.893253 4.674582 7.092397 3.844132 5.910813 38 H 5.154296 4.562742 6.351212 0.976446 2.469631 39 H 6.420029 4.494167 4.502894 2.327446 3.853969 40 H 6.955487 2.578363 2.609984 5.840426 5.031968 41 H 8.335922 5.200134 2.599297 4.761566 5.390487 42 H 5.764210 3.041655 5.746413 4.830853 2.129372 43 H 2.451574 6.802576 11.089161 6.083430 6.594740 44 H 7.967113 6.092792 6.628310 4.585797 3.127419 45 H 4.443003 8.699253 12.642758 6.964581 7.987414 46 H 4.885011 7.359804 10.033392 3.818027 5.915160 47 H 6.789381 10.842271 14.475492 8.408984 9.652562 48 H 7.107214 9.822876 12.280793 6.081734 8.045100 6 7 8 9 10 6 N 0.000000 7 N 5.102242 0.000000 8 N 6.962404 2.256502 0.000000 9 N 7.600458 10.645721 12.752795 0.000000 10 C 3.180957 2.946543 4.380331 10.280599 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540591 2.417661 3.596303 10.323281 1.549594 13 C 4.625189 3.312599 4.120131 11.713265 1.531712 14 C 3.005894 5.362753 6.863180 10.067508 2.545410 15 C 1.296058 4.891706 6.454524 8.858749 2.527377 16 C 5.493763 4.140318 4.272345 12.835255 2.571047 17 C 5.436957 3.610971 4.434613 12.073205 2.543502 18 C 1.375158 5.966422 7.766618 6.859905 4.372918 19 C 6.825799 5.033744 4.722793 14.126717 3.861158 20 C 6.779370 4.596360 4.870402 13.425550 3.838605 21 C 6.037742 2.199207 1.322319 12.288491 3.504495 22 C 2.313810 6.415874 7.923596 7.771489 4.749073 23 C 7.357189 5.201340 4.986104 14.372410 4.327629 24 C 2.446966 6.678412 8.638370 5.392420 5.468736 25 C 6.415061 1.323830 1.353053 11.766578 4.038156 26 C 3.732532 7.885349 9.764857 4.832320 6.769550 27 C 2.823297 6.441323 8.571849 4.834790 5.502000 28 C 4.867138 8.735525 10.697481 3.509378 7.859322 29 C 4.207353 7.452543 9.616688 3.511854 6.793299 30 C 5.060503 8.545286 10.632860 2.592412 7.873154 31 C 6.455622 9.673759 11.778251 1.163095 9.187885 32 H 3.327577 4.928612 5.928365 10.927304 2.141985 33 H 2.959976 2.712983 4.211601 9.343089 2.162661 34 H 3.980184 3.297977 3.919007 10.976819 2.202735 35 H 2.758117 5.284293 7.046028 9.258785 2.814122 36 H 4.037986 5.455405 6.747177 11.013836 2.760630 37 H 3.259194 6.373848 7.828245 10.150134 3.496690 38 H 3.739733 1.953634 4.042725 9.569627 1.929141 39 H 5.192913 3.525426 4.780520 11.346986 2.703412 40 H 7.570205 5.852695 5.241097 14.983369 4.725387 41 H 7.517177 5.193807 5.485483 13.818744 4.710446 42 H 6.369782 3.226828 2.152147 12.899192 3.902477 43 H 3.357138 7.250616 8.661661 7.742302 5.762667 44 H 7.132247 2.102471 2.148144 11.956874 4.873165 45 H 4.091624 8.320703 10.051232 5.636787 7.076574 46 H 2.444202 5.663600 7.849832 5.658016 4.701776 47 H 5.835124 9.702613 11.605960 3.487271 8.848398 48 H 4.841720 7.568959 9.783961 3.491764 7.113578 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371765 5.852717 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396942 5.990150 5.387964 22 C 3.912727 4.484230 6.145718 4.781234 2.437344 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483939 6.970592 5.317217 3.576232 25 C 5.569167 3.463338 4.003407 6.467173 6.132841 26 C 6.151600 6.644087 8.278203 6.580347 4.721847 27 C 5.190711 5.701149 6.951216 5.363719 4.109382 28 C 7.339793 7.762502 9.368957 7.652162 5.968763 29 C 6.551825 6.969482 8.214743 6.629820 5.495022 30 C 7.515408 7.907684 9.344762 7.677375 6.295498 31 C 8.888672 9.227591 10.637523 8.981041 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092649 3.454757 4.176904 2.610199 34 H 2.741755 1.088957 2.866750 4.219558 3.051482 35 H 2.160799 4.173320 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413267 2.709762 3.774832 3.728330 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473931 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701961 6.235200 5.548602 43 H 4.950111 5.345787 7.143919 5.831277 3.498589 44 H 6.420019 4.446006 4.796294 7.181277 6.979340 45 H 6.339333 6.843915 8.563875 6.879211 4.850099 46 H 4.531409 5.076801 6.085980 4.612410 3.697333 47 H 8.283444 8.680551 10.363704 8.624431 6.868945 48 H 7.015919 7.390518 8.451716 6.966322 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417147 4.103813 6.807888 4.130214 4.723702 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387978 24 C 7.865156 7.703644 1.467805 9.218402 9.079861 25 C 4.582542 4.099700 7.261283 5.181079 4.747030 26 C 9.092606 9.071440 2.508776 10.460332 10.444091 27 C 8.030587 7.448689 2.476563 9.331247 8.825804 28 C 10.275564 10.049379 3.777756 11.633849 11.432991 29 C 9.344925 8.606022 3.756578 10.625773 9.969507 30 C 10.392744 9.845530 4.267535 11.713214 11.222278 31 C 11.731305 11.053829 5.696823 13.035217 12.418189 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576213 5.447885 5.721538 34 H 2.914149 4.171972 4.665156 4.198052 5.169109 35 H 4.575885 3.812388 4.067586 5.600031 4.977795 36 H 3.399732 2.967746 5.339086 4.184388 3.826428 37 H 4.577053 4.602295 4.331059 5.543171 5.560888 38 H 3.984041 2.882581 4.847207 5.034265 4.194023 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084566 42 H 3.320363 4.597802 7.070784 3.958582 5.097454 43 H 7.550589 8.273168 2.218366 8.902948 9.538852 44 H 5.463952 4.625817 7.983086 5.940673 5.159621 45 H 9.235523 9.481423 2.741139 10.607373 10.829534 46 H 7.247081 6.471924 2.660819 8.502536 7.838274 47 H 11.219620 11.088381 4.657047 12.587210 12.470979 48 H 9.670084 8.673515 4.626602 10.893235 10.000719 21 22 23 24 25 21 C 0.000000 22 C 6.829434 0.000000 23 C 4.713160 8.822864 0.000000 24 C 7.815458 2.537918 9.737218 0.000000 25 C 2.086972 7.640471 5.231010 7.968321 0.000000 26 C 8.917555 3.035368 11.051382 1.402877 9.143501 27 C 7.919618 3.766433 9.657658 1.403077 7.714461 28 C 9.954417 4.416508 12.138670 2.424502 9.966869 29 C 9.068068 4.950279 10.879323 2.424609 8.669190 30 C 10.025645 5.215752 12.064659 2.800011 9.754413 31 C 11.255643 6.621427 13.323849 4.229328 10.833238 32 H 4.794827 4.236005 4.840828 5.688540 5.922406 33 H 3.252651 3.763326 6.105228 4.577667 3.887587 34 H 2.649063 4.456847 5.153438 5.924505 4.131686 35 H 6.297633 4.863581 5.741085 4.854748 6.446499 36 H 5.964916 5.804038 4.338234 6.371786 6.410814 37 H 6.875216 4.702626 5.954684 5.379266 7.495092 38 H 3.676754 5.578002 5.087420 5.513401 3.139376 39 H 4.575438 7.201776 3.376996 7.304220 4.136879 40 H 4.611765 8.511838 2.163332 9.949846 5.906656 41 H 5.541810 9.383765 2.145452 9.744811 5.234351 42 H 1.080808 6.889377 4.799783 8.197957 3.146937 43 H 7.558633 1.081069 9.793960 2.946645 8.433480 44 H 3.131877 8.475291 5.779020 8.553484 1.081059 45 H 9.109980 2.745810 11.316195 2.163446 9.561165 46 H 7.254018 4.022262 8.733373 2.146481 6.938796 47 H 10.843000 5.084529 13.140598 3.409980 10.914734 48 H 9.361468 5.891433 11.013596 3.410165 8.730175 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812778 6.127530 8.077196 7.505800 8.383892 33 H 5.690326 4.832176 6.773175 6.067595 6.938388 34 H 6.973451 6.357877 8.186585 7.667402 8.495844 35 H 6.174792 4.652554 7.111887 5.832422 6.968715 36 H 7.656760 6.333052 8.709098 7.565837 8.673109 37 H 6.516025 5.584942 7.613684 6.829652 7.754288 38 H 6.856328 5.120966 7.694561 6.191338 7.408903 39 H 8.699060 6.870083 9.567972 7.933637 9.231419 40 H 11.135136 10.169965 12.358016 11.492369 12.525594 41 H 11.131712 9.360053 12.045604 10.422529 11.726639 42 H 9.235077 8.464885 10.355034 9.672241 10.556914 43 H 2.934252 4.309060 4.265955 5.311096 5.296439 44 H 9.730970 8.148882 10.445546 8.983880 10.106328 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250134 3.316146 0.000000 34 H 9.856612 2.587001 1.779317 0.000000 35 H 8.208818 3.061827 4.260696 4.715315 0.000000 36 H 9.947952 2.505960 4.735146 4.531408 1.776323 37 H 9.061611 2.488038 4.899694 4.856965 1.774671 38 H 8.570436 4.032745 2.550152 3.470676 3.470064 39 H 10.370782 4.283730 4.506146 4.628508 3.475039 40 H 13.874470 4.519463 6.127197 4.670323 6.485315 41 H 12.857263 5.782257 6.574380 6.174248 5.530606 42 H 11.835418 4.719744 3.649636 2.548351 6.702732 43 H 6.631405 5.175815 4.582211 5.222798 5.926080 44 H 11.089778 6.855889 4.776306 5.183149 7.044043 45 H 4.584501 6.847597 5.920737 7.007384 6.632507 46 H 4.601720 5.549503 4.321258 5.839581 3.811155 47 H 2.670963 8.961075 7.676652 9.038028 8.127293 48 H 2.672963 8.032909 6.545558 8.189632 6.060290 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088298 4.639655 2.414609 0.000000 40 H 5.007025 6.211944 6.009324 4.953640 0.000000 41 H 4.482188 6.253614 4.750752 2.505188 4.301126 42 H 6.199943 7.012996 4.499763 5.237890 4.202581 43 H 6.851013 5.680482 6.555428 8.257255 9.353654 44 H 7.085197 8.241495 3.659494 4.497563 6.696783 45 H 7.966000 6.713490 7.401202 9.220218 11.194676 46 H 5.503701 4.984960 4.189102 5.838887 9.392125 47 H 9.694867 8.521736 8.734330 10.631881 13.275112 48 H 7.813024 7.251718 6.267094 7.895843 11.816498 41 42 43 44 45 41 H 0.000000 42 H 6.004475 0.000000 43 H 10.426353 7.552421 0.000000 44 H 5.442953 4.163520 9.270925 0.000000 45 H 11.588509 9.306011 2.292170 10.230928 0.000000 46 H 8.328688 7.862747 4.770693 7.345222 4.296478 47 H 13.103765 11.198937 4.726710 11.402278 2.462743 48 H 10.348067 10.056273 6.330301 8.923021 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993027547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449543579 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 809 242. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000351 -0.000000785 -0.000000483 2 9 0.000000222 -0.000000230 0.000000379 3 9 -0.000000152 0.000000909 0.000000815 4 8 -0.000000111 0.000000345 0.000000203 5 7 0.000000247 -0.000000049 0.000000805 6 7 0.000000058 -0.000000155 -0.000000598 7 7 0.000000216 0.000000282 0.000000917 8 7 0.000000418 0.000000052 0.000001532 9 7 -0.000000178 -0.000000211 -0.000000952 10 6 0.000000028 0.000000164 0.000000087 11 6 -0.000000114 -0.000000003 -0.000000358 12 6 0.000000211 -0.000000195 0.000000402 13 6 0.000000000 0.000000362 0.000000361 14 6 -0.000000303 0.000000272 -0.000000554 15 6 0.000000044 -0.000000290 -0.000000376 16 6 -0.000000106 0.000000144 0.000000380 17 6 -0.000000366 0.000000716 0.000000321 18 6 0.000000038 -0.000000543 -0.000000530 19 6 -0.000000073 0.000000342 0.000000469 20 6 -0.000000337 0.000000891 0.000000660 21 6 0.000000266 -0.000000027 0.000001134 22 6 0.000000244 -0.000000812 -0.000000631 23 6 -0.000000237 0.000000714 0.000000598 24 6 0.000000109 -0.000000438 -0.000000676 25 6 0.000000204 0.000000257 0.000001363 26 6 0.000000083 -0.000000739 -0.000000871 27 6 -0.000000130 -0.000000111 -0.000000569 28 6 0.000000064 -0.000000683 -0.000000885 29 6 -0.000000190 -0.000000036 -0.000000691 30 6 -0.000000089 -0.000000312 -0.000000861 31 6 -0.000000032 -0.000000237 -0.000000954 32 1 -0.000000022 -0.000000179 -0.000000262 33 1 0.000000319 -0.000000310 0.000000336 34 1 0.000000311 -0.000000438 0.000000416 35 1 -0.000000386 0.000000443 -0.000000524 36 1 -0.000000404 0.000000479 -0.000000434 37 1 -0.000000340 0.000000171 -0.000000835 38 1 -0.000000118 0.000000409 0.000000499 39 1 -0.000000336 0.000000862 0.000000410 40 1 0.000000066 0.000000193 0.000000552 41 1 -0.000000443 0.000001198 0.000000714 42 1 0.000000491 -0.000000335 0.000001081 43 1 0.000000325 -0.000001099 -0.000000815 44 1 0.000000178 0.000000509 0.000001566 45 1 0.000000256 -0.000000957 -0.000001030 46 1 -0.000000202 0.000000104 -0.000000439 47 1 0.000000188 -0.000000868 -0.000001109 48 1 -0.000000270 0.000000223 -0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001566 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000032 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= 3.41D-11 DEPred=-2.47D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.43269873D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 -0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 -0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 -0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 -0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 -0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83183 0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92455 0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01169 0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 -0.00000 -0.00000 -3.12476 D87 3.12872 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95821 -0.00000 0.00000 -0.00004 -0.00004 -2.95824 D90 0.18624 -0.00000 0.00000 -0.00004 -0.00004 0.18621 D91 0.20055 -0.00000 0.00000 -0.00004 -0.00004 0.20051 D92 -2.93819 -0.00000 0.00000 -0.00004 -0.00004 -2.93823 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00000 -0.00000 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.430491D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666346 2.622480 2 9 0 -3.555399 -0.966414 1.769293 3 9 0 -6.962337 -0.892105 -1.447336 4 8 0 -0.771058 0.250110 -1.225934 5 7 0 -2.107290 1.983594 0.748232 6 7 0 1.548477 -1.080828 0.259654 7 7 0 -1.831404 2.689223 -0.369659 8 7 0 -3.692638 3.487775 0.625290 9 7 0 8.589021 0.983218 -1.724637 10 6 0 -1.492579 -0.226752 -0.115883 11 6 0 -0.878226 -1.597556 0.293008 12 6 0 -1.353533 0.788750 1.046297 13 6 0 -2.971504 -0.419541 -0.464818 14 6 0 -0.803505 -2.546898 -0.904054 15 6 0 0.481441 -1.427270 0.908636 16 6 0 -3.932299 -0.775423 0.481623 17 6 0 -3.422677 -0.232974 -1.772411 18 6 0 2.645160 -0.978010 1.082925 19 6 0 -5.275447 -0.939932 0.183823 20 6 0 -4.760320 -0.388425 -2.123522 21 6 0 -3.225108 2.461877 1.316287 22 6 0 2.398283 -1.257585 2.404486 23 6 0 -5.667544 -0.739278 -1.133407 24 6 0 3.930255 -0.573914 0.500098 25 6 0 -2.810318 3.580033 -0.396351 26 6 0 5.129162 -0.655831 1.223959 27 6 0 3.962955 -0.088765 -0.816027 28 6 0 6.328586 -0.255196 0.657064 29 6 0 5.157641 0.313093 -1.393436 30 6 0 6.348408 0.233654 -0.657674 31 6 0 7.583537 0.646726 -1.246551 32 1 0 -1.543336 -2.020639 1.053516 33 1 0 -0.298605 1.051320 1.156148 34 1 0 -1.723739 0.385125 1.987499 35 1 0 -0.125567 -2.143515 -1.657501 36 1 0 -1.792200 -2.676835 -1.352168 37 1 0 -0.433341 -3.525586 -0.587636 38 1 0 -0.968635 1.203509 -1.299697 39 1 0 -2.689896 0.035178 -2.525501 40 1 0 -5.988764 -1.212170 0.953024 41 1 0 -5.102123 -0.241716 -3.142310 42 1 0 -3.647406 2.040616 2.217591 43 1 0 3.080203 -1.234547 3.243035 44 1 0 -2.879197 4.322347 -1.179239 45 1 0 5.130924 -1.048348 2.236129 46 1 0 3.033772 -0.031089 -1.373144 47 1 0 7.253806 -0.322587 1.220381 48 1 0 5.177855 0.690745 -2.410806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559711 4.266599 6.299652 0.000000 5 N 4.998816 3.441239 6.054886 2.947510 0.000000 6 N 2.562493 5.323687 8.682361 3.059185 4.795208 7 N 5.880285 4.572849 6.349313 2.794067 1.350446 8 N 7.090412 4.600801 5.845516 4.737630 2.188836 9 N 9.348666 12.786537 15.666476 9.401980 11.023923 10 C 3.819913 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595656 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149413 6.400368 2.815656 4.995524 15 C 1.750865 4.153215 7.826036 2.989774 4.285002 16 C 5.223333 1.355221 3.593832 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238442 9.935472 4.302285 5.609714 19 C 6.538955 2.339440 2.347033 4.867560 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876632 3.473829 5.731814 4.168593 1.341998 22 C 1.713969 5.994546 10.128737 5.049536 5.792116 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602626 11.069883 5.075485 6.561582 25 C 7.021411 5.090710 6.192241 3.991888 2.086369 26 C 4.708572 8.707206 12.385314 6.452543 7.717455 27 C 4.964609 7.998737 10.972963 4.763795 6.602231 28 C 6.082430 9.971762 13.471555 7.362470 8.728373 29 C 6.284088 9.357193 12.179872 5.931400 7.756065 30 C 6.762602 10.267215 13.381586 7.142128 8.748581 31 C 8.187968 11.652185 14.628424 8.364030 9.983912 32 H 2.799622 2.381622 6.073995 3.308868 4.055259 33 H 3.260590 3.879935 7.413525 2.557238 2.075300 34 H 3.274409 2.286754 6.393146 3.354398 2.058640 35 H 4.394228 4.989211 6.953533 2.516416 5.171828 36 H 4.824114 3.972143 5.470342 3.102527 5.121577 37 H 3.893255 4.674582 7.092397 3.844133 5.910813 38 H 5.154294 4.562741 6.351210 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390487 42 H 5.764203 3.041655 5.746417 4.830855 2.129372 43 H 2.451573 6.802574 11.089159 6.083429 6.594737 44 H 7.967110 6.092789 6.628305 4.585798 3.127419 45 H 4.443003 8.699244 12.642757 6.964573 7.987381 46 H 4.885013 7.359817 10.033397 3.818046 5.915209 47 H 6.789381 10.842265 14.475489 8.408977 9.652539 48 H 7.107216 9.822887 12.280796 6.081747 8.045142 6 7 8 9 10 6 N 0.000000 7 N 5.102246 0.000000 8 N 6.962407 2.256502 0.000000 9 N 7.600457 10.645734 12.752808 0.000000 10 C 3.180958 2.946543 4.380332 10.280602 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540592 2.417661 3.596303 10.323288 1.549594 13 C 4.625191 3.312597 4.120132 11.713266 1.531712 14 C 3.005894 5.362753 6.863182 10.067503 2.545411 15 C 1.296058 4.891707 6.454524 8.858749 2.527377 16 C 5.493764 4.140315 4.272344 12.835258 2.571047 17 C 5.436959 3.610969 4.434616 12.073206 2.543502 18 C 1.375158 5.966424 7.766617 6.859906 4.372918 19 C 6.825800 5.033741 4.722792 14.126719 3.861158 20 C 6.779371 4.596358 4.870404 13.425551 3.838605 21 C 6.037744 2.199207 1.322319 12.288502 3.504496 22 C 2.313810 6.415872 7.923591 7.771491 4.749072 23 C 7.357190 5.201337 4.986105 14.372411 4.327629 24 C 2.446966 6.678417 8.638373 5.392421 5.468737 25 C 6.415065 1.323830 1.353053 11.766593 4.038156 26 C 3.732534 7.885333 9.764837 4.832321 6.769545 27 C 2.823293 6.441355 8.571881 4.834791 5.502009 28 C 4.867139 8.735513 10.697466 3.509378 7.859318 29 C 4.207350 7.452575 9.616721 3.511855 6.793306 30 C 5.060503 8.545296 10.632869 2.592413 7.873156 31 C 6.455621 9.673771 11.778263 1.163095 9.187887 32 H 3.327578 4.928611 5.928364 10.927303 2.141985 33 H 2.959978 2.712984 4.211601 9.343097 2.162661 34 H 3.980184 3.297977 3.919007 10.976825 2.202735 35 H 2.758117 5.284295 7.046031 9.258779 2.814123 36 H 4.037986 5.455404 6.747178 11.013830 2.760630 37 H 3.259194 6.373848 7.828246 10.150128 3.496690 38 H 3.739736 1.953634 4.042727 9.569634 1.929140 39 H 5.192915 3.525425 4.780524 11.346987 2.703412 40 H 7.570206 5.852692 5.241095 14.983371 4.725388 41 H 7.517177 5.193805 5.485486 13.818744 4.710446 42 H 6.369783 3.226828 2.152147 12.899201 3.902479 43 H 3.357138 7.250614 8.661656 7.742308 5.762666 44 H 7.132251 2.102471 2.148145 11.956891 4.873165 45 H 4.091630 8.320672 10.051192 5.636786 7.076565 46 H 2.444194 5.663657 7.849887 5.658017 4.701791 47 H 5.835127 9.702590 11.605931 3.487271 8.848392 48 H 4.841716 7.569009 9.784012 3.491765 7.113590 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371765 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822767 20 C 4.729934 4.799968 2.439699 4.669315 6.144042 21 C 4.799370 2.524884 3.396943 5.990151 5.387963 22 C 3.912727 4.484227 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483941 6.970593 5.317217 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132841 26 C 6.151603 6.644074 8.278200 6.580358 4.721849 27 C 5.190707 5.701169 6.951222 5.363703 4.109379 28 C 7.339796 7.762492 9.368954 7.652170 5.968764 29 C 6.551821 6.969501 8.214748 6.629805 5.495020 30 C 7.515408 7.907689 9.344764 7.677371 6.295498 31 C 8.888671 9.227597 10.637525 8.981037 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219557 3.051481 35 H 2.160799 4.173320 3.534676 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709760 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167374 5.049529 3.426718 5.667200 6.473932 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701964 6.235201 5.548601 43 H 4.950110 5.345784 7.143918 5.831278 3.498589 44 H 6.420019 4.446006 4.796293 7.181278 6.979341 45 H 6.339340 6.843889 8.563869 6.879233 4.850105 46 H 4.531402 5.076837 6.085991 4.612379 3.697328 47 H 8.283448 8.680534 10.363699 8.624445 6.868947 48 H 7.015913 7.390547 8.451725 6.966298 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417147 4.103816 6.807887 4.130215 4.723705 22 C 6.633713 7.237394 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218403 9.079862 25 C 4.582540 4.099700 7.261284 5.181076 4.747029 26 C 9.092603 9.071439 2.508776 10.460329 10.444089 27 C 8.030593 7.448693 2.476563 9.331252 8.825807 28 C 10.275562 10.049377 3.777757 11.633847 11.432990 29 C 9.344930 8.606026 3.756578 10.625778 9.969509 30 C 10.392745 9.845531 4.267536 11.713216 11.222278 31 C 11.731307 11.053830 5.696824 13.035219 12.418190 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576212 5.447885 5.721538 34 H 2.914149 4.171972 4.665155 4.198053 5.169110 35 H 4.575886 3.812389 4.067587 5.600032 4.977797 36 H 3.399732 2.967746 5.339086 4.184389 3.826428 37 H 4.577053 4.602295 4.331060 5.543171 5.560888 38 H 3.984040 2.882579 4.847208 5.034263 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320365 4.597807 7.070782 3.958585 5.097458 43 H 7.550587 8.273167 2.218366 8.902947 9.538850 44 H 5.463949 4.625815 7.983087 5.940668 5.159619 45 H 9.235518 9.481420 2.741141 10.607369 10.829533 46 H 7.247091 6.471932 2.660819 8.502544 7.838280 47 H 11.219615 11.088378 4.657048 12.587206 12.470977 48 H 9.670092 8.673520 4.626602 10.893242 10.000723 21 22 23 24 25 21 C 0.000000 22 C 6.829429 0.000000 23 C 4.713161 8.822863 0.000000 24 C 7.815460 2.537919 9.737219 0.000000 25 C 2.086972 7.640468 5.231007 7.968326 0.000000 26 C 8.917536 3.035366 11.051381 1.402877 9.143483 27 C 7.919646 3.766436 9.657661 1.403077 7.714495 28 C 9.954403 4.416508 12.138668 2.424502 9.966856 29 C 9.068096 4.950282 10.879327 2.424609 8.669224 30 C 10.025652 5.215755 12.064660 2.800012 9.754424 31 C 11.255653 6.621429 13.323850 4.229328 10.833252 32 H 4.794826 4.236005 4.840827 5.688540 5.922405 33 H 3.252650 3.763322 6.105228 4.577668 3.887588 34 H 2.649063 4.456842 5.153439 5.924506 4.131686 35 H 6.297635 4.863582 5.741086 4.854747 6.446501 36 H 5.964917 5.804039 4.338235 6.371786 6.410814 37 H 6.875216 4.702629 5.954684 5.379266 7.495093 38 H 3.676756 5.578001 5.087418 5.513404 3.139378 39 H 4.575441 7.201776 3.376996 7.304220 4.136880 40 H 4.611765 8.511837 2.163332 9.949847 5.906652 41 H 5.541813 9.383765 2.145451 9.744812 5.234351 42 H 1.080808 6.889370 4.799787 8.197957 3.146937 43 H 7.558628 1.081069 9.793958 2.946647 8.433477 44 H 3.131877 8.475289 5.779016 8.553489 1.081059 45 H 9.109943 2.745806 11.316193 2.163446 9.561129 46 H 7.254067 4.022266 8.733379 2.146481 6.938855 47 H 10.842974 5.084528 13.140595 3.409980 10.914708 48 H 9.361512 5.891438 11.013601 3.410166 8.730230 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812781 6.127526 8.077198 7.505797 8.383891 33 H 5.690309 4.832201 6.773163 6.067618 6.938394 34 H 6.973438 6.357895 8.186575 7.667419 8.495848 35 H 6.174803 4.652536 7.111895 5.832404 6.968711 36 H 7.656771 6.333038 8.709105 7.565822 8.673106 37 H 6.516043 5.584919 7.613697 6.829631 7.754283 38 H 6.856319 5.120985 7.694555 6.191356 7.408909 39 H 8.699058 6.870086 9.567970 7.933640 9.231419 40 H 11.135134 10.169971 12.358014 11.492374 12.525596 41 H 11.131712 9.360056 12.045603 10.422531 11.726639 42 H 9.235057 8.464910 10.355019 9.672265 10.556920 43 H 2.934249 4.309067 4.265955 5.311103 5.296443 44 H 9.730952 8.148919 10.445534 8.983917 10.106341 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250141 3.316145 0.000000 34 H 9.856618 2.587000 1.779317 0.000000 35 H 8.208813 3.061827 4.260696 4.715315 0.000000 36 H 9.947948 2.505960 4.735146 4.531407 1.776324 37 H 9.061606 2.488038 4.899694 4.856964 1.774671 38 H 8.570442 4.032744 2.550152 3.470676 3.470066 39 H 10.370782 4.283730 4.506146 4.628509 3.475041 40 H 13.874473 4.519463 6.127198 4.670324 6.485317 41 H 12.857263 5.782256 6.574380 6.174249 5.530607 42 H 11.835425 4.719743 3.649635 2.548350 6.702734 43 H 6.631410 5.175814 4.582208 5.222793 5.926081 44 H 11.089793 6.855887 4.776307 5.183149 7.044046 45 H 4.584501 6.847604 5.920706 7.007359 6.632529 46 H 4.601720 5.549496 4.321303 5.839612 3.811118 47 H 2.670963 8.961079 7.676631 9.038011 8.127307 48 H 2.672964 8.032904 6.545593 8.189657 6.060262 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812267 0.000000 39 H 3.088298 4.639655 2.414608 0.000000 40 H 5.007026 6.211944 6.009322 4.953640 0.000000 41 H 4.482188 6.253614 4.750750 2.505188 4.301125 42 H 6.199944 7.012996 4.499764 5.237894 4.202583 43 H 6.851014 5.680483 6.555427 8.257254 9.353652 44 H 7.085197 8.241496 3.659495 4.497563 6.696778 45 H 7.966021 6.713524 7.401186 9.220216 11.194671 46 H 5.503673 4.984918 4.189139 5.838894 9.392133 47 H 9.694881 8.521758 8.734318 10.631878 13.275108 48 H 7.813000 7.251684 6.267123 7.895848 11.816506 41 42 43 44 45 41 H 0.000000 42 H 6.004480 0.000000 43 H 10.426352 7.552413 0.000000 44 H 5.442951 4.163520 9.270924 0.000000 45 H 11.588509 9.305973 2.292159 10.230892 0.000000 46 H 8.328691 7.862791 4.770701 7.345284 4.296478 47 H 13.103763 11.198910 4.726708 11.402251 2.462742 48 H 10.348069 10.056313 6.330309 8.923080 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991508652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448024837 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3483 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2144. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2810 2463. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000168 -0.000000724 -0.000000532 2 9 0.000000166 -0.000000192 0.000000194 3 9 -0.000000364 0.000000882 0.000000747 4 8 -0.000000181 0.000000374 0.000000165 5 7 0.000000317 -0.000000132 0.000000931 6 7 -0.000000082 -0.000000246 -0.000000361 7 7 0.000000129 0.000000173 0.000001006 8 7 0.000000375 0.000000113 0.000001353 9 7 -0.000000166 -0.000000221 -0.000000975 10 6 -0.000000082 0.000000124 0.000000259 11 6 -0.000000003 -0.000000081 -0.000000214 12 6 0.000000244 -0.000000207 0.000000407 13 6 -0.000000149 0.000000310 0.000000351 14 6 -0.000000340 0.000000306 -0.000000508 15 6 0.000000024 -0.000000278 -0.000000515 16 6 0.000000141 0.000000172 0.000000380 17 6 -0.000000185 0.000000713 0.000000512 18 6 0.000000144 -0.000000439 -0.000000687 19 6 -0.000000033 0.000000336 0.000000541 20 6 -0.000000324 0.000000921 0.000000533 21 6 0.000000457 -0.000000104 0.000001078 22 6 0.000000276 -0.000000856 -0.000000740 23 6 -0.000000159 0.000000711 0.000000715 24 6 -0.000000024 -0.000000447 -0.000000723 25 6 0.000000168 0.000000394 0.000001417 26 6 0.000000198 -0.000000702 -0.000000948 27 6 -0.000000092 -0.000000076 -0.000000571 28 6 0.000000099 -0.000000645 -0.000001061 29 6 -0.000000143 -0.000000038 -0.000000601 30 6 -0.000000076 -0.000000357 -0.000000782 31 6 -0.000000183 -0.000000251 -0.000000854 32 1 0.000000031 -0.000000171 -0.000000311 33 1 0.000000210 -0.000000268 0.000000330 34 1 0.000000332 -0.000000381 0.000000331 35 1 -0.000000380 0.000000432 -0.000000548 36 1 -0.000000373 0.000000475 -0.000000432 37 1 -0.000000337 0.000000175 -0.000000872 38 1 -0.000000054 0.000000420 0.000000445 39 1 -0.000000351 0.000000855 0.000000406 40 1 0.000000063 0.000000188 0.000000571 41 1 -0.000000470 0.000001203 0.000000661 42 1 0.000000480 -0.000000319 0.000001081 43 1 0.000000446 -0.000001095 -0.000000708 44 1 0.000000161 0.000000503 0.000001587 45 1 0.000000253 -0.000001027 -0.000000962 46 1 -0.000000172 0.000000135 -0.000000432 47 1 0.000000135 -0.000000896 -0.000001120 48 1 -0.000000293 0.000000239 -0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001587 RMS 0.000000542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000032 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= -1.36D-12 DEPred=-6.43D-12 R= 2.12D-01 Trust test= 2.12D-01 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.64456478D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86159 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 -0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 0.00000 0.00000 -0.00000 -0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99060 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92454 -0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01168 -0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95824 0.00000 0.00000 0.00004 0.00004 -2.95820 D90 0.18621 0.00000 0.00000 0.00004 0.00004 0.18625 D91 0.20051 0.00000 0.00000 0.00004 0.00004 0.20055 D92 -2.93823 0.00000 0.00000 0.00004 0.00004 -2.93818 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-8.252948D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666341 2.622485 2 9 0 -3.555398 -0.966405 1.769298 3 9 0 -6.962339 -0.892111 -1.447329 4 8 0 -0.771059 0.250101 -1.225938 5 7 0 -2.107287 1.983596 0.748220 6 7 0 1.548476 -1.080829 0.259657 7 7 0 -1.831398 2.689220 -0.369673 8 7 0 -3.692634 3.487778 0.625268 9 7 0 8.589017 0.983232 -1.724630 10 6 0 -1.492579 -0.226755 -0.115883 11 6 0 -0.878226 -1.597557 0.293014 12 6 0 -1.353532 0.788754 1.046291 13 6 0 -2.971504 -0.419545 -0.464816 14 6 0 -0.803507 -2.546905 -0.904043 15 6 0 0.481441 -1.427269 0.908641 16 6 0 -3.932298 -0.775420 0.481628 17 6 0 -3.422678 -0.232983 -1.772409 18 6 0 2.645159 -0.978010 1.082927 19 6 0 -5.275447 -0.939931 0.183830 20 6 0 -4.760322 -0.388434 -2.123519 21 6 0 -3.225106 2.461883 1.316270 22 6 0 2.398285 -1.257583 2.404488 23 6 0 -5.667545 -0.739282 -1.133402 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810311 3.580031 -0.396372 26 6 0 5.129168 -0.655876 1.223944 27 6 0 3.962947 -0.088718 -0.816009 28 6 0 6.328591 -0.255238 0.657050 29 6 0 5.157632 0.313144 -1.393416 30 6 0 6.348405 0.233661 -0.657669 31 6 0 7.583534 0.646738 -1.246545 32 1 0 -1.543337 -2.020637 1.053524 33 1 0 -0.298604 1.051323 1.156141 34 1 0 -1.723738 0.385133 1.987496 35 1 0 -0.125569 -2.143524 -1.657493 36 1 0 -1.792202 -2.676843 -1.352156 37 1 0 -0.433343 -3.525591 -0.587622 38 1 0 -0.968633 1.203501 -1.299704 39 1 0 -2.689897 0.035165 -2.525502 40 1 0 -5.988764 -1.212164 0.953033 41 1 0 -5.102126 -0.241730 -3.142308 42 1 0 -3.647406 2.040627 2.217576 43 1 0 3.080206 -1.234541 3.243036 44 1 0 -2.879188 4.322342 -1.179263 45 1 0 5.130935 -1.048434 2.236098 46 1 0 3.033758 -0.031009 -1.373115 47 1 0 7.253817 -0.322664 1.220354 48 1 0 5.177840 0.690834 -2.410772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559713 4.266599 6.299651 0.000000 5 N 4.998819 3.441240 6.054887 2.947509 0.000000 6 N 2.562494 5.323686 8.682360 3.059184 4.795205 7 N 5.880287 4.572851 6.349317 2.794067 1.350446 8 N 7.090417 4.600802 5.845515 4.737627 2.188837 9 N 9.348664 12.786533 15.666476 9.401978 11.023912 10 C 3.819915 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595659 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952127 4.149414 6.400368 2.815655 4.995524 15 C 1.750866 4.153214 7.826036 2.989774 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318722 17 C 6.226160 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238441 9.935471 4.302286 5.609714 19 C 6.538955 2.339440 2.347034 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138550 4.572965 21 C 5.876637 3.473829 5.731812 4.168591 1.341998 22 C 1.713969 5.994546 10.128738 5.049539 5.792119 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602624 11.069883 5.075485 6.561579 25 C 7.021415 5.090713 6.192245 3.991887 2.086369 26 C 4.708572 8.707211 12.385315 6.452549 7.717474 27 C 4.964608 7.998728 10.972961 4.763785 6.602199 28 C 6.082429 9.971765 13.471557 7.362475 8.728386 29 C 6.284086 9.357184 12.179871 5.931392 7.756034 30 C 6.762600 10.267212 13.381586 7.142127 8.748573 31 C 8.187966 11.652182 14.628424 8.364028 9.983901 32 H 2.799622 2.381622 6.073995 3.308868 4.055260 33 H 3.260593 3.879935 7.413525 2.557238 2.075299 34 H 3.274413 2.286754 6.393145 3.354398 2.058640 35 H 4.394227 4.989211 6.953533 2.516414 5.171826 36 H 4.824113 3.972144 5.470342 3.102526 5.121577 37 H 3.893254 4.674583 7.092397 3.844132 5.910813 38 H 5.154296 4.562742 6.351212 0.976446 2.469631 39 H 6.420029 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031968 41 H 8.335922 5.200134 2.599297 4.761566 5.390487 42 H 5.764209 3.041654 5.746412 4.830853 2.129372 43 H 2.451574 6.802575 11.089160 6.083431 6.594740 44 H 7.967113 6.092792 6.628310 4.585796 3.127420 45 H 4.443003 8.699253 12.642758 6.964583 7.987418 46 H 4.885011 7.359803 10.033392 3.818025 5.915153 47 H 6.789381 10.842272 14.475492 8.408985 9.652565 48 H 7.107213 9.822875 12.280793 6.081733 8.045094 6 7 8 9 10 6 N 0.000000 7 N 5.102242 0.000000 8 N 6.962404 2.256502 0.000000 9 N 7.600458 10.645720 12.752793 0.000000 10 C 3.180957 2.946543 4.380331 10.280599 0.000000 11 C 2.481331 4.441188 5.821676 10.017987 1.556832 12 C 3.540590 2.417661 3.596303 10.323280 1.549594 13 C 4.625190 3.312599 4.120131 11.713265 1.531712 14 C 3.005894 5.362753 6.863180 10.067509 2.545410 15 C 1.296058 4.891706 6.454524 8.858749 2.527377 16 C 5.493763 4.140318 4.272345 12.835255 2.571047 17 C 5.436958 3.610971 4.434613 12.073205 2.543502 18 C 1.375158 5.966422 7.766617 6.859905 4.372918 19 C 6.825799 5.033744 4.722792 14.126717 3.861158 20 C 6.779371 4.596361 4.870401 13.425551 3.838605 21 C 6.037741 2.199206 1.322319 12.288490 3.504495 22 C 2.313810 6.415874 7.923596 7.771488 4.749073 23 C 7.357189 5.201340 4.986103 14.372410 4.327629 24 C 2.446966 6.678412 8.638370 5.392420 5.468736 25 C 6.415061 1.323831 1.353053 11.766576 4.038156 26 C 3.732531 7.885351 9.764859 4.832320 6.769551 27 C 2.823298 6.441319 8.571845 4.834790 5.501999 28 C 4.867137 8.735526 10.697483 3.509378 7.859322 29 C 4.207353 7.452539 9.616684 3.511854 6.793298 30 C 5.060503 8.545285 10.632859 2.592412 7.873154 31 C 6.455622 9.673758 11.778250 1.163095 9.187884 32 H 3.327577 4.928613 5.928365 10.927304 2.141985 33 H 2.959976 2.712983 4.211601 9.343087 2.162661 34 H 3.980183 3.297977 3.919007 10.976817 2.202735 35 H 2.758118 5.284293 7.046028 9.258786 2.814122 36 H 4.037986 5.455405 6.747177 11.013837 2.760630 37 H 3.259194 6.373848 7.828245 10.150135 3.496690 38 H 3.739733 1.953634 4.042725 9.569626 1.929141 39 H 5.192914 3.525426 4.780520 11.346988 2.703412 40 H 7.570205 5.852695 5.241096 14.983368 4.725387 41 H 7.517177 5.193807 5.485483 13.818745 4.710446 42 H 6.369782 3.226827 2.152147 12.899191 3.902477 43 H 3.357138 7.250615 8.661661 7.742301 5.762667 44 H 7.132247 2.102471 2.148144 11.956873 4.873165 45 H 4.091623 8.320708 10.051237 5.636787 7.076575 46 H 2.444203 5.663593 7.849825 5.658016 4.701774 47 H 5.835124 9.702616 11.605964 3.487271 8.848399 48 H 4.841721 7.568953 9.783954 3.491764 7.113577 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371765 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396941 5.990150 5.387963 22 C 3.912727 4.484230 6.145718 4.781234 2.437344 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483939 6.970592 5.317217 3.576232 25 C 5.569167 3.463338 4.003407 6.467173 6.132841 26 C 6.151600 6.644088 8.278203 6.580346 4.721846 27 C 5.190711 5.701146 6.951215 5.363722 4.109382 28 C 7.339793 7.762502 9.368957 7.652161 5.968763 29 C 6.551825 6.969479 8.214743 6.629822 5.495023 30 C 7.515408 7.907683 9.344763 7.677376 6.295498 31 C 8.888672 9.227590 10.637523 8.981042 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741755 1.088957 2.866750 4.219558 3.051482 35 H 2.160799 4.173319 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774832 3.728330 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863731 3.701960 6.235199 5.548602 43 H 4.950111 5.345787 7.143919 5.831277 3.498589 44 H 6.420019 4.446006 4.796295 7.181277 6.979340 45 H 6.339332 6.843917 8.563875 6.879208 4.850099 46 H 4.531410 5.076795 6.085979 4.612414 3.697333 47 H 8.283443 8.680553 10.363705 8.624429 6.868944 48 H 7.015920 7.390514 8.451716 6.966326 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417146 4.103813 6.807887 4.130214 4.723701 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387978 24 C 7.865156 7.703645 1.467805 9.218402 9.079861 25 C 4.582542 4.099700 7.261282 5.181079 4.747030 26 C 9.092607 9.071441 2.508776 10.460332 10.444091 27 C 8.030586 7.448689 2.476563 9.331247 8.825805 28 C 10.275564 10.049380 3.777756 11.633850 11.432992 29 C 9.344924 8.606023 3.756578 10.625773 9.969507 30 C 10.392743 9.845531 4.267535 11.713214 11.222279 31 C 11.731305 11.053830 5.696823 13.035217 12.418190 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576212 5.447885 5.721538 34 H 2.914149 4.171972 4.665155 4.198052 5.169109 35 H 4.575886 3.812388 4.067587 5.600031 4.977796 36 H 3.399733 2.967747 5.339086 4.184389 3.826428 37 H 4.577054 4.602295 4.331059 5.543172 5.560888 38 H 3.984041 2.882581 4.847207 5.034265 4.194024 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084566 42 H 3.320361 4.597802 7.070784 3.958581 5.097452 43 H 7.550588 8.273168 2.218366 8.902948 9.538851 44 H 5.463952 4.625817 7.983085 5.940673 5.159621 45 H 9.235524 9.481423 2.741139 10.607373 10.829535 46 H 7.247079 6.471924 2.660820 8.502535 7.838274 47 H 11.219620 11.088382 4.657047 12.587210 12.470980 48 H 9.670083 8.673515 4.626602 10.893235 10.000720 21 22 23 24 25 21 C 0.000000 22 C 6.829434 0.000000 23 C 4.713159 8.822863 0.000000 24 C 7.815457 2.537918 9.737219 0.000000 25 C 2.086972 7.640471 5.231010 7.968321 0.000000 26 C 8.917558 3.035368 11.051382 1.402877 9.143503 27 C 7.919614 3.766432 9.657658 1.403077 7.714456 28 C 9.954419 4.416508 12.138670 2.424502 9.966871 29 C 9.068064 4.950278 10.879324 2.424609 8.669185 30 C 10.025643 5.215752 12.064660 2.800011 9.754412 31 C 11.255642 6.621426 13.323849 4.229328 10.833237 32 H 4.794827 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763326 6.105228 4.577666 3.887587 34 H 2.649064 4.456846 5.153438 5.924504 4.131686 35 H 6.297632 4.863581 5.741086 4.854748 6.446499 36 H 5.964916 5.804038 4.338235 6.371786 6.410814 37 H 6.875216 4.702626 5.954685 5.379266 7.495093 38 H 3.676754 5.578002 5.087420 5.513401 3.139376 39 H 4.575437 7.201777 3.376996 7.304220 4.136879 40 H 4.611765 8.511837 2.163332 9.949845 5.906656 41 H 5.541809 9.383766 2.145452 9.744812 5.234351 42 H 1.080808 6.889376 4.799782 8.197956 3.146937 43 H 7.558633 1.081069 9.793959 2.946645 8.433480 44 H 3.131877 8.475291 5.779020 8.553484 1.081059 45 H 9.109985 2.745810 11.316195 2.163445 9.561170 46 H 7.254011 4.022262 8.733373 2.146481 6.938788 47 H 10.843003 5.084529 13.140599 3.409980 10.914738 48 H 9.361462 5.891433 11.013596 3.410165 8.730168 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127530 8.077195 7.505800 8.383892 33 H 5.690328 4.832171 6.773176 6.067591 6.938386 34 H 6.973452 6.357874 8.186585 7.667399 8.495843 35 H 6.174791 4.652557 7.111886 5.832424 6.968716 36 H 7.656759 6.333055 8.709097 7.565839 8.673110 37 H 6.516023 5.584945 7.613683 6.829655 7.754288 38 H 6.856330 5.120964 7.694562 6.191336 7.408903 39 H 8.699060 6.870083 9.567973 7.933638 9.231420 40 H 11.135136 10.169965 12.358016 11.492368 12.525594 41 H 11.131713 9.360054 12.045605 10.422530 11.726640 42 H 9.235079 8.464881 10.355036 9.672237 10.556913 43 H 2.934252 4.309059 4.265955 5.311094 5.296438 44 H 9.730972 8.148878 10.445549 8.983875 10.106327 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250132 3.316146 0.000000 34 H 9.856611 2.587001 1.779317 0.000000 35 H 8.208819 3.061827 4.260695 4.715315 0.000000 36 H 9.947953 2.505960 4.735146 4.531408 1.776324 37 H 9.061612 2.488038 4.899694 4.856966 1.774671 38 H 8.570436 4.032745 2.550151 3.470676 3.470064 39 H 10.370783 4.283730 4.506146 4.628508 3.475039 40 H 13.874470 4.519463 6.127197 4.670323 6.485316 41 H 12.857265 5.782256 6.574380 6.174248 5.530606 42 H 11.835416 4.719744 3.649636 2.548351 6.702731 43 H 6.631404 5.175815 4.582211 5.222797 5.926081 44 H 11.089777 6.855889 4.776305 5.183149 7.044043 45 H 4.584501 6.847596 5.920741 7.007386 6.632504 46 H 4.601719 5.549504 4.321251 5.839576 3.811160 47 H 2.670963 8.961075 7.676654 9.038030 8.127292 48 H 2.672963 8.032910 6.545552 8.189627 6.060294 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088298 4.639654 2.414609 0.000000 40 H 5.007026 6.211945 6.009324 4.953640 0.000000 41 H 4.482188 6.253614 4.750752 2.505188 4.301126 42 H 6.199942 7.012996 4.499763 5.237889 4.202579 43 H 6.851013 5.680482 6.555428 8.257255 9.353653 44 H 7.085197 8.241495 3.659494 4.497563 6.696783 45 H 7.965997 6.713485 7.401205 9.220218 11.194676 46 H 5.503705 4.984966 4.189097 5.838887 9.392124 47 H 9.694866 8.521733 8.734332 10.631882 13.275112 48 H 7.813028 7.251723 6.267091 7.895844 11.816498 41 42 43 44 45 41 H 0.000000 42 H 6.004474 0.000000 43 H 10.426353 7.552420 0.000000 44 H 5.442954 4.163520 9.270925 0.000000 45 H 11.588509 9.306015 2.292172 10.230933 0.000000 46 H 8.328688 7.862740 4.770691 7.345214 4.296478 47 H 13.103766 11.198940 4.726711 11.402282 2.462743 48 H 10.348068 10.056268 6.330299 8.923014 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993487486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450003474 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2579 2156. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000405 -0.000000820 -0.000000505 2 9 0.000000229 -0.000000233 0.000000373 3 9 -0.000000139 0.000000910 0.000000825 4 8 -0.000000089 0.000000336 0.000000205 5 7 0.000000212 -0.000000034 0.000000838 6 7 0.000000067 -0.000000137 -0.000000673 7 7 0.000000269 0.000000332 0.000000854 8 7 0.000000463 0.000000034 0.000001558 9 7 -0.000000126 -0.000000182 -0.000000963 10 6 0.000000055 0.000000151 0.000000078 11 6 -0.000000153 0.000000031 -0.000000371 12 6 0.000000219 -0.000000205 0.000000408 13 6 0.000000017 0.000000368 0.000000333 14 6 -0.000000290 0.000000266 -0.000000562 15 6 0.000000018 -0.000000280 -0.000000328 16 6 -0.000000130 0.000000134 0.000000404 17 6 -0.000000391 0.000000715 0.000000311 18 6 -0.000000008 -0.000000594 -0.000000489 19 6 -0.000000065 0.000000342 0.000000478 20 6 -0.000000334 0.000000887 0.000000689 21 6 0.000000206 -0.000000026 0.000001163 22 6 0.000000224 -0.000000778 -0.000000593 23 6 -0.000000247 0.000000721 0.000000546 24 6 0.000000099 -0.000000446 -0.000000664 25 6 0.000000162 0.000000230 0.000001368 26 6 0.000000201 -0.000000720 -0.000000842 27 6 -0.000000102 -0.000000090 -0.000000668 28 6 0.000000082 -0.000000607 -0.000001057 29 6 0.000000008 -0.000000034 -0.000000613 30 6 0.000000040 -0.000000268 -0.000000896 31 6 -0.000000372 -0.000000374 -0.000000821 32 1 -0.000000022 -0.000000181 -0.000000264 33 1 0.000000318 -0.000000313 0.000000337 34 1 0.000000310 -0.000000435 0.000000413 35 1 -0.000000386 0.000000445 -0.000000525 36 1 -0.000000407 0.000000485 -0.000000432 37 1 -0.000000340 0.000000169 -0.000000825 38 1 -0.000000130 0.000000410 0.000000504 39 1 -0.000000337 0.000000858 0.000000421 40 1 0.000000059 0.000000191 0.000000550 41 1 -0.000000441 0.000001198 0.000000722 42 1 0.000000507 -0.000000332 0.000001068 43 1 0.000000312 -0.000001102 -0.000000813 44 1 0.000000195 0.000000507 0.000001555 45 1 0.000000237 -0.000000944 -0.000001028 46 1 -0.000000226 0.000000087 -0.000000434 47 1 0.000000124 -0.000000862 -0.000001113 48 1 -0.000000301 0.000000188 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001558 RMS 0.000000543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000051 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= -5.05D-11 DEPred=-8.25D-12 R= 6.12D+00 Trust test= 6.12D+00 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-4.52347290D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 -0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17762 A39 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07269 A47 2.20881 0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 -0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11032 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D4 3.12487 -0.00000 0.00000 0.00001 0.00001 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 -0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93618 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00001 -0.00001 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92455 -0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 -0.00000 0.00000 -0.00001 -0.00001 -0.14732 D68 3.01169 0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 -0.00001 -0.00001 -3.12477 D87 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95820 -0.00000 0.00000 -0.00007 -0.00007 -2.95827 D90 0.18625 -0.00000 0.00000 -0.00007 -0.00007 0.18618 D91 0.20055 -0.00000 0.00000 -0.00007 -0.00007 0.20048 D92 -2.93818 -0.00000 0.00000 -0.00007 -0.00007 -2.93826 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13129 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00001 0.00001 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.469844D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748106 -1.666348 2.622477 2 9 0 -3.555399 -0.966421 1.769289 3 9 0 -6.962336 -0.892102 -1.447341 4 8 0 -0.771058 0.250117 -1.225932 5 7 0 -2.107292 1.983592 0.748241 6 7 0 1.548478 -1.080828 0.259652 7 7 0 -1.831408 2.689225 -0.369648 8 7 0 -3.692642 3.487772 0.625306 9 7 0 8.589024 0.983206 -1.724641 10 6 0 -1.492579 -0.226750 -0.115883 11 6 0 -0.878225 -1.597555 0.293003 12 6 0 -1.353535 0.788748 1.046301 13 6 0 -2.971504 -0.419539 -0.464819 14 6 0 -0.803503 -2.546893 -0.904062 15 6 0 0.481441 -1.427270 0.908633 16 6 0 -3.932299 -0.775425 0.481620 17 6 0 -3.422677 -0.232967 -1.772411 18 6 0 2.645160 -0.978009 1.082924 19 6 0 -5.275447 -0.939934 0.183819 20 6 0 -4.760320 -0.388417 -2.123524 21 6 0 -3.225110 2.461873 1.316299 22 6 0 2.398282 -1.257585 2.404484 23 6 0 -5.667544 -0.739274 -1.133411 24 6 0 3.930256 -0.573914 0.500097 25 6 0 -2.810323 3.580034 -0.396336 26 6 0 5.129158 -0.655797 1.223971 27 6 0 3.962962 -0.088800 -0.816041 28 6 0 6.328582 -0.255166 0.657074 29 6 0 5.157649 0.313054 -1.393451 30 6 0 6.348410 0.233648 -0.657677 31 6 0 7.583539 0.646717 -1.246555 32 1 0 -1.543336 -2.020641 1.053509 33 1 0 -0.298607 1.051318 1.156153 34 1 0 -1.723740 0.385118 1.987501 35 1 0 -0.125565 -2.143507 -1.657507 36 1 0 -1.792198 -2.676828 -1.352177 37 1 0 -0.433340 -3.525582 -0.587647 38 1 0 -0.968637 1.203516 -1.299692 39 1 0 -2.689895 0.035188 -2.525501 40 1 0 -5.988764 -1.212175 0.953018 41 1 0 -5.102122 -0.241704 -3.142312 42 1 0 -3.647407 2.040608 2.217602 43 1 0 3.080200 -1.234551 3.243035 44 1 0 -2.879203 4.322351 -1.179221 45 1 0 5.130916 -1.048284 2.236152 46 1 0 3.033782 -0.031148 -1.373167 47 1 0 7.253798 -0.322531 1.220401 48 1 0 5.177866 0.690679 -2.410831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442745 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559709 4.266599 6.299652 0.000000 5 N 4.998812 3.441239 6.054886 2.947510 0.000000 6 N 2.562493 5.323688 8.682362 3.059186 4.795210 7 N 5.880282 4.572848 6.349311 2.794068 1.350446 8 N 7.090408 4.600800 5.845516 4.737631 2.188836 9 N 9.348666 12.786540 15.666476 9.401982 11.023933 10 C 3.819912 2.890711 5.668661 1.407197 2.451569 11 C 2.841854 3.121700 6.367329 2.394272 3.813458 12 C 3.595653 2.907152 6.364131 2.406750 1.443829 13 C 4.992136 2.373026 4.137077 2.422745 2.827262 14 C 3.952129 4.149413 6.400368 2.815656 4.995524 15 C 1.750865 4.153215 7.826036 2.989774 4.285002 16 C 5.223332 1.355221 3.593832 3.736430 3.318720 17 C 6.226159 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238442 9.935472 4.302285 5.609715 19 C 6.538954 2.339440 2.347033 4.867560 4.347732 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876628 3.473829 5.731815 4.168594 1.341998 22 C 1.713969 5.994545 10.128737 5.049535 5.792113 23 C 7.491777 3.597001 1.341043 4.996301 4.861070 24 C 3.977937 7.602627 11.069883 5.075486 6.561585 25 C 7.021408 5.090709 6.192239 3.991889 2.086369 26 C 4.708572 8.707203 12.385313 6.452538 7.717442 27 C 4.964611 7.998744 10.972966 4.763803 6.602255 28 C 6.082430 9.971760 13.471554 7.362466 8.728363 29 C 6.284089 9.357200 12.179875 5.931407 7.756089 30 C 6.762603 10.267218 13.381586 7.142129 8.748589 31 C 8.187968 11.652188 14.628424 8.364031 9.983920 32 H 2.799623 2.381621 6.073995 3.308868 4.055258 33 H 3.260586 3.879935 7.413525 2.557237 2.075300 34 H 3.274406 2.286755 6.393146 3.354398 2.058640 35 H 4.394228 4.989211 6.953534 2.516417 5.171828 36 H 4.824115 3.972143 5.470342 3.102527 5.121577 37 H 3.893257 4.674581 7.092397 3.844133 5.910812 38 H 5.154293 4.562741 6.351208 0.976446 2.469632 39 H 6.420027 4.494167 4.502894 2.327447 3.853970 40 H 6.955486 2.578364 2.609983 5.840426 5.031966 41 H 8.335920 5.200134 2.599296 4.761567 5.390487 42 H 5.764198 3.041656 5.746420 4.830856 2.129372 43 H 2.451572 6.802573 11.089158 6.083427 6.594734 44 H 7.967107 6.092787 6.628301 4.585799 3.127419 45 H 4.443003 8.699238 12.642756 6.964566 7.987354 46 H 4.885014 7.359829 10.033401 3.818062 5.915251 47 H 6.789381 10.842260 14.475487 8.408970 9.652520 48 H 7.107217 9.822897 12.280799 6.081758 8.045178 6 7 8 9 10 6 N 0.000000 7 N 5.102249 0.000000 8 N 6.962410 2.256502 0.000000 9 N 7.600456 10.645746 12.752820 0.000000 10 C 3.180959 2.946543 4.380333 10.280604 0.000000 11 C 2.481332 4.441187 5.821677 10.017984 1.556831 12 C 3.540594 2.417662 3.596303 10.323294 1.549594 13 C 4.625191 3.312596 4.120133 11.713268 1.531712 14 C 3.005893 5.362753 6.863183 10.067498 2.545411 15 C 1.296058 4.891708 6.454524 8.858748 2.527377 16 C 5.493765 4.140313 4.272344 12.835259 2.571047 17 C 5.436959 3.610967 4.434617 12.073206 2.543502 18 C 1.375158 5.966426 7.766618 6.859906 4.372918 19 C 6.825801 5.033739 4.722792 14.126720 3.861158 20 C 6.779372 4.596356 4.870405 13.425551 3.838605 21 C 6.037746 2.199207 1.322319 12.288512 3.504497 22 C 2.313810 6.415871 7.923588 7.771493 4.749070 23 C 7.357191 5.201334 4.986105 14.372411 4.327629 24 C 2.446966 6.678421 8.638376 5.392421 5.468738 25 C 6.415068 1.323830 1.353053 11.766606 4.038157 26 C 3.732537 7.885320 9.764821 4.832320 6.769541 27 C 2.823290 6.441383 8.571909 4.834790 5.502016 28 C 4.867141 8.735504 10.697454 3.509377 7.859315 29 C 4.207347 7.452602 9.616749 3.511855 6.793313 30 C 5.060502 8.545305 10.632878 2.592412 7.873158 31 C 6.455620 9.673781 11.778274 1.163095 9.187888 32 H 3.327578 4.928611 5.928363 10.927302 2.141985 33 H 2.959980 2.712985 4.211601 9.343104 2.162661 34 H 3.980185 3.297977 3.919006 10.976831 2.202735 35 H 2.758116 5.284296 7.046033 9.258773 2.814123 36 H 4.037985 5.455404 6.747179 11.013825 2.760630 37 H 3.259193 6.373848 7.828246 10.150121 3.496690 38 H 3.739738 1.953635 4.042728 9.569639 1.929140 39 H 5.192915 3.525424 4.780525 11.346987 2.703412 40 H 7.570207 5.852690 5.241095 14.983373 4.725388 41 H 7.517178 5.193803 5.485488 13.818743 4.710446 42 H 6.369784 3.226828 2.152147 12.899210 3.902480 43 H 3.357138 7.250613 8.661653 7.742311 5.762664 44 H 7.132255 2.102471 2.148145 11.956906 4.873165 45 H 4.091635 8.320645 10.051160 5.636785 7.076558 46 H 2.444188 5.663706 7.849935 5.658017 4.701805 47 H 5.835129 9.702572 11.605908 3.487270 8.848386 48 H 4.841712 7.569052 9.784057 3.491765 7.113600 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850289 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395767 3.601161 4.884311 18 C 3.663612 4.371765 5.852718 4.278176 2.216730 19 C 4.447465 4.371912 2.449428 4.874842 5.822767 20 C 4.729934 4.799968 2.439699 4.669315 6.144042 21 C 4.799370 2.524884 3.396944 5.990152 5.387963 22 C 3.912727 4.484224 6.145716 4.781236 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515620 24 C 4.920591 5.483943 6.970594 5.317216 3.576232 25 C 5.569167 3.463338 4.003405 6.467175 6.132842 26 C 6.151606 6.644064 8.278197 6.580367 4.721851 27 C 5.190704 5.701188 6.951227 5.363689 4.109378 28 C 7.339797 7.762485 9.368952 7.652176 5.968766 29 C 6.551819 6.969518 8.214753 6.629792 5.495019 30 C 7.515407 7.907694 9.344765 7.677368 6.295498 31 C 8.888670 9.227603 10.637526 8.981032 7.706235 32 H 1.095328 2.815802 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741753 1.088957 2.866751 4.219557 3.051481 35 H 2.160799 4.173321 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413268 2.709760 3.774833 3.728332 39 H 3.727192 3.887349 2.128965 3.585343 4.897901 40 H 5.167374 5.049529 3.426718 5.667200 6.473932 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701966 6.235202 5.548601 43 H 4.950110 5.345782 7.143917 5.831278 3.498588 44 H 6.420019 4.446006 4.796291 7.181278 6.979342 45 H 6.339346 6.843869 8.563865 6.879252 4.850109 46 H 4.531396 5.076870 6.086001 4.612352 3.697325 47 H 8.283450 8.680520 10.363695 8.624456 6.868949 48 H 7.015909 7.390574 8.451732 6.966277 6.128699 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417148 4.103818 6.807887 4.130216 4.723706 22 C 6.633712 7.237393 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865158 7.703646 1.467805 9.218404 9.079862 25 C 4.582538 4.099699 7.261285 5.181074 4.747027 26 C 9.092601 9.071437 2.508777 10.460328 10.444088 27 C 8.030599 7.448697 2.476563 9.331257 8.825810 28 C 10.275560 10.049375 3.777757 11.633846 11.432988 29 C 9.344936 8.606029 3.756578 10.625782 9.969512 30 C 10.392747 9.845532 4.267536 11.713217 11.222279 31 C 11.731309 11.053830 5.696824 13.035220 12.418190 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576212 5.447885 5.721538 34 H 2.914149 4.171973 4.665154 4.198053 5.169110 35 H 4.575887 3.812390 4.067587 5.600032 4.977797 36 H 3.399732 2.967746 5.339087 4.184389 3.826428 37 H 4.577053 4.602295 4.331061 5.543170 5.560888 38 H 3.984039 2.882578 4.847209 5.034262 4.194020 39 H 3.353124 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638076 1.083792 3.413615 41 H 3.845286 2.167312 8.855233 3.403045 1.084565 42 H 3.320367 4.597809 7.070781 3.958588 5.097461 43 H 7.550586 8.273166 2.218367 8.902946 9.538849 44 H 5.463947 4.625814 7.983089 5.940666 5.159616 45 H 9.235513 9.481418 2.741142 10.607366 10.829531 46 H 7.247101 6.471939 2.660819 8.502552 7.838284 47 H 11.219611 11.088375 4.657048 12.587202 12.470974 48 H 9.670100 8.673525 4.626602 10.893249 10.000727 21 22 23 24 25 21 C 0.000000 22 C 6.829426 0.000000 23 C 4.713163 8.822862 0.000000 24 C 7.815462 2.537920 9.737220 0.000000 25 C 2.086972 7.640466 5.231005 7.968330 0.000000 26 C 8.917521 3.035365 11.051379 1.402877 9.143469 27 C 7.919671 3.766439 9.657665 1.403077 7.714524 28 C 9.954392 4.416508 12.138667 2.424502 9.966846 29 C 9.068121 4.950285 10.879330 2.424610 8.669254 30 C 10.025660 5.215756 12.064661 2.800012 9.754434 31 C 11.255662 6.621431 13.323850 4.229328 10.833263 32 H 4.794826 4.236005 4.840828 5.688540 5.922404 33 H 3.252650 3.763319 6.105228 4.577671 3.887589 34 H 2.649063 4.456839 5.153439 5.924507 4.131686 35 H 6.297637 4.863582 5.741087 4.854746 6.446503 36 H 5.964918 5.804039 4.338235 6.371785 6.410814 37 H 6.875217 4.702631 5.954684 5.379265 7.495093 38 H 3.676757 5.577999 5.087417 5.513406 3.139379 39 H 4.575443 7.201775 3.376996 7.304221 4.136880 40 H 4.611766 8.511837 2.163332 9.949848 5.906650 41 H 5.541815 9.383764 2.145451 9.744812 5.234349 42 H 1.080808 6.889366 4.799790 8.197958 3.146937 43 H 7.558624 1.081069 9.793957 2.946649 8.433475 44 H 3.131877 8.475286 5.779013 8.553494 1.081059 45 H 9.109913 2.745803 11.316191 2.163446 9.561098 46 H 7.254110 4.022270 8.733384 2.146480 6.938905 47 H 10.842952 5.084527 13.140593 3.409980 10.914686 48 H 9.361551 5.891441 11.013605 3.410166 8.730277 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791125 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812784 6.127524 8.077200 7.505794 8.383891 33 H 5.690296 4.832224 6.773154 6.067639 6.938400 34 H 6.973428 6.357911 8.186568 7.667435 8.495853 35 H 6.174812 4.652519 7.111900 5.832389 6.968707 36 H 7.656779 6.333025 8.709111 7.565809 8.673102 37 H 6.516057 5.584899 7.613707 6.829612 7.754279 38 H 6.856312 5.121002 7.694549 6.191372 7.408913 39 H 8.699057 6.870090 9.567968 7.933643 9.231419 40 H 11.135132 10.169975 12.358013 11.492379 12.525598 41 H 11.131711 9.360057 12.045602 10.422532 11.726639 42 H 9.235042 8.464933 10.355008 9.672288 10.556926 43 H 2.934246 4.309072 4.265955 5.311108 5.296447 44 H 9.730937 8.148950 10.445523 8.983949 10.106351 45 H 1.085615 3.405967 2.134696 3.876593 3.391148 46 H 3.394983 1.084937 3.876566 2.151673 3.401294 47 H 2.150622 3.877025 1.085311 3.410283 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250148 3.316145 0.000000 34 H 9.856623 2.586999 1.779317 0.000000 35 H 8.208807 3.061827 4.260696 4.715315 0.000000 36 H 9.947942 2.505961 4.735146 4.531407 1.776324 37 H 9.061599 2.488037 4.899694 4.856963 1.774671 38 H 8.570447 4.032744 2.550153 3.470677 3.470067 39 H 10.370782 4.283730 4.506146 4.628509 3.475042 40 H 13.874474 4.519464 6.127198 4.670324 6.485317 41 H 12.857262 5.782257 6.574380 6.174249 5.530608 42 H 11.835433 4.719743 3.649634 2.548350 6.702735 43 H 6.631414 5.175814 4.582206 5.222790 5.926081 44 H 11.089806 6.855886 4.776307 5.183149 7.044047 45 H 4.584500 6.847610 5.920680 7.007338 6.632548 46 H 4.601719 5.549491 4.321344 5.839640 3.811087 47 H 2.670963 8.961082 7.676614 9.037998 8.127318 48 H 2.672963 8.032899 6.545624 8.189681 6.060238 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812267 0.000000 39 H 3.088298 4.639655 2.414607 0.000000 40 H 5.007025 6.211944 6.009322 4.953640 0.000000 41 H 4.482188 6.253615 4.750749 2.505188 4.301125 42 H 6.199946 7.012996 4.499765 5.237897 4.202585 43 H 6.851014 5.680485 6.555426 8.257254 9.353651 44 H 7.085196 8.241496 3.659496 4.497563 6.696775 45 H 7.966039 6.713553 7.401172 9.220214 11.194668 46 H 5.503649 4.984881 4.189171 5.838900 9.392141 47 H 9.694891 8.521775 8.734307 10.631875 13.275105 48 H 7.812980 7.251654 6.267147 7.895852 11.816513 41 42 43 44 45 41 H 0.000000 42 H 6.004484 0.000000 43 H 10.426351 7.552409 0.000000 44 H 5.442949 4.163520 9.270922 0.000000 45 H 11.588508 9.305942 2.292148 10.230861 0.000000 46 H 8.328694 7.862830 4.770707 7.345337 4.296478 47 H 13.103761 11.198888 4.726705 11.402229 2.462741 48 H 10.348071 10.056349 6.330316 8.923131 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631487 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4990345168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4446861493 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1497. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1459 484. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000087 -0.000000654 -0.000000557 2 9 0.000000147 -0.000000182 0.000000158 3 9 -0.000000444 0.000000872 0.000000718 4 8 -0.000000232 0.000000413 0.000000154 5 7 0.000000343 -0.000000063 0.000000857 6 7 -0.000000209 -0.000000302 -0.000000273 7 7 0.000000028 0.000000061 0.000001152 8 7 0.000000223 0.000000187 0.000001318 9 7 -0.000000187 -0.000000241 -0.000000983 10 6 -0.000000143 0.000000128 0.000000312 11 6 0.000000090 -0.000000155 -0.000000164 12 6 0.000000226 -0.000000157 0.000000407 13 6 -0.000000218 0.000000288 0.000000344 14 6 -0.000000359 0.000000324 -0.000000496 15 6 0.000000055 -0.000000286 -0.000000578 16 6 0.000000230 0.000000196 0.000000329 17 6 -0.000000102 0.000000713 0.000000599 18 6 0.000000241 -0.000000360 -0.000000767 19 6 -0.000000033 0.000000333 0.000000551 20 6 -0.000000320 0.000000931 0.000000480 21 6 0.000000639 -0.000000234 0.000001069 22 6 0.000000281 -0.000000920 -0.000000727 23 6 -0.000000108 0.000000706 0.000000798 24 6 -0.000000032 -0.000000422 -0.000000778 25 6 0.000000321 0.000000400 0.000001384 26 6 0.000000108 -0.000000727 -0.000000940 27 6 -0.000000105 -0.000000083 -0.000000515 28 6 0.000000090 -0.000000697 -0.000000963 29 6 -0.000000294 -0.000000048 -0.000000625 30 6 -0.000000108 -0.000000356 -0.000000829 31 6 -0.000000002 -0.000000166 -0.000000903 32 1 0.000000052 -0.000000167 -0.000000332 33 1 0.000000165 -0.000000263 0.000000328 34 1 0.000000346 -0.000000372 0.000000307 35 1 -0.000000390 0.000000419 -0.000000543 36 1 -0.000000353 0.000000470 -0.000000429 37 1 -0.000000339 0.000000189 -0.000000893 38 1 -0.000000015 0.000000393 0.000000435 39 1 -0.000000363 0.000000851 0.000000405 40 1 0.000000070 0.000000187 0.000000578 41 1 -0.000000480 0.000001204 0.000000640 42 1 0.000000452 -0.000000305 0.000001098 43 1 0.000000494 -0.000001091 -0.000000680 44 1 0.000000127 0.000000536 0.000001577 45 1 0.000000265 -0.000001054 -0.000000954 46 1 -0.000000140 0.000000154 -0.000000423 47 1 0.000000188 -0.000000914 -0.000001091 48 1 -0.000000289 0.000000264 -0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001577 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000061 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 9.09D-12 DEPred=-2.47D-11 R=-3.68D-01 Trust test=-3.68D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-6.61713460D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45340 0.54660 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 -0.00000 0.00000 3.23893 R3 2.56100 -0.00000 -0.00000 0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 -0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 -0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 -0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 -0.00000 -0.00000 0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 -0.00000 0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 -0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 -0.00000 0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 -0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 -0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 -0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 -0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 -0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 -0.00000 0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 -0.00000 0.00000 -0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 -0.00000 0.00000 2.62987 R31 2.04930 -0.00000 -0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 -0.00000 0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 -0.00000 0.00000 -0.00000 2.77375 R34 2.62468 0.00000 -0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 -0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 -0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 -0.00000 0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 -0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 -0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 -0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 -0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 -0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 -0.00000 0.00000 2.70102 A1 1.56037 -0.00000 -0.00000 0.00000 -0.00000 1.56037 A2 1.86159 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 -0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 -0.00000 0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 -0.00000 0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 -0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 -0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 -0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 -0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 0.00000 1.91769 A15 1.93929 -0.00000 -0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 -0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 -0.00000 0.00000 -0.00000 1.91841 A22 1.90278 -0.00000 -0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 -0.00000 0.00000 -0.00000 2.14436 A28 2.10447 -0.00000 -0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 -0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 -0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 -0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 0.00000 1.98368 A37 2.12177 -0.00000 -0.00000 0.00000 -0.00000 2.12177 A38 2.17762 0.00000 -0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 -0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 -0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 0.00000 2.00156 A46 2.07269 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 -0.00000 0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 -0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 -0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 -0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 -0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 -0.00000 -0.00000 0.00000 -0.00000 1.92203 A58 2.11032 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 -0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 -0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 -0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 -0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 0.00000 2.07634 A66 2.00544 -0.00000 -0.00000 0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 -0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 -0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 -0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 -0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 -0.00000 0.00000 2.07157 A74 2.10450 -0.00000 -0.00000 0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 -0.00000 0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 -0.00000 0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 0.00000 2.10281 A80 2.08956 -0.00000 -0.00000 0.00000 0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 0.00000 2.09392 A82 2.09330 0.00000 -0.00000 0.00000 -0.00000 2.09330 A83 2.09596 0.00000 -0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00527 -0.00000 -0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 -0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 -0.00000 0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84285 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 0.00000 -0.00000 0.00000 -0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 -0.00000 -0.00000 -0.00000 -1.01686 D11 1.05958 0.00000 -0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 -0.00000 -0.00000 -0.00000 3.12965 D13 1.93618 -0.00000 -0.00000 -0.00000 -0.00000 1.93617 D14 -2.27056 -0.00000 -0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 -0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 -0.00000 0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 -0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 -0.00000 0.00000 -2.99060 D19 0.15702 0.00000 0.00000 -0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 -0.00000 0.00000 3.12128 D22 0.00028 0.00000 -0.00000 0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 -0.00000 0.00000 -3.12615 D24 -0.00321 -0.00000 -0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 -0.00000 0.00000 -0.00000 3.13082 D26 0.01894 -0.00000 -0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 -0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 -0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 -0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 -0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 -0.00000 0.00000 -2.99483 D33 -2.98587 0.00000 0.00000 -0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 -0.00000 0.00000 -0.83183 D35 1.21861 0.00000 0.00000 -0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 -0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 -0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 -0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 -0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 -0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 -0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 -0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 -0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 -0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 -0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 -0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 -0.00000 -0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 -0.00000 -0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 0.00000 -0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 -0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 -0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 -0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 -0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 -0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 -0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 -0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 -0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 -0.00000 0.00000 1.88657 D64 -1.23761 0.00000 0.00000 -0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 -0.00000 0.00000 -2.23446 D66 0.92454 -0.00000 0.00000 -0.00000 0.00000 0.92454 D67 -0.14732 0.00000 0.00000 -0.00000 0.00000 -0.14732 D68 3.01168 -0.00000 0.00000 -0.00000 0.00000 3.01168 D69 -0.00364 0.00000 0.00000 -0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 -0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 -0.00000 0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 -0.00000 0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 -0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 -0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 -0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 -0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 -0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 -0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 -0.00000 0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 -0.00000 -0.00000 -0.00000 0.00368 D86 -3.12477 -0.00000 0.00000 -0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 -0.00000 -0.00000 -0.00000 3.12872 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D89 -2.95827 0.00000 0.00004 0.00000 0.00004 -2.95824 D90 0.18618 0.00000 0.00004 0.00000 0.00004 0.18621 D91 0.20048 0.00000 0.00004 -0.00000 0.00004 0.20052 D92 -2.93826 0.00000 0.00004 -0.00000 0.00004 -2.93822 D93 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 -0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00000 0.00000 -3.11829 D105 3.13129 -0.00000 -0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 -0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 -0.00000 -0.00000 -0.00000 -0.00753 D108 3.13730 0.00000 -0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 -0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 -0.00000 -0.00000 -0.00000 3.12315 D112 -0.01171 -0.00000 -0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 -0.00000 0.00000 0.00140 D114 -3.13818 0.00000 0.00000 -0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 -0.00000 0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 -0.00000 0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 -0.00000 0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.503175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666343 2.622482 2 9 0 -3.555398 -0.966413 1.769293 3 9 0 -6.962337 -0.892107 -1.447335 4 8 0 -0.771058 0.250109 -1.225935 5 7 0 -2.107290 1.983594 0.748230 6 7 0 1.548477 -1.080828 0.259655 7 7 0 -1.831403 2.689223 -0.369661 8 7 0 -3.692639 3.487775 0.625286 9 7 0 8.589020 0.983219 -1.724636 10 6 0 -1.492579 -0.226753 -0.115882 11 6 0 -0.878225 -1.597556 0.293009 12 6 0 -1.353534 0.788751 1.046296 13 6 0 -2.971504 -0.419542 -0.464817 14 6 0 -0.803505 -2.546899 -0.904052 15 6 0 0.481441 -1.427269 0.908637 16 6 0 -3.932299 -0.775423 0.481624 17 6 0 -3.422677 -0.232975 -1.772410 18 6 0 2.645160 -0.978010 1.082926 19 6 0 -5.275447 -0.939933 0.183824 20 6 0 -4.760321 -0.388426 -2.123522 21 6 0 -3.225109 2.461878 1.316284 22 6 0 2.398284 -1.257583 2.404486 23 6 0 -5.667545 -0.739279 -1.133406 24 6 0 3.930255 -0.573914 0.500098 25 6 0 -2.810317 3.580032 -0.396355 26 6 0 5.129164 -0.655840 1.223956 27 6 0 3.962954 -0.088756 -0.816024 28 6 0 6.328587 -0.255205 0.657061 29 6 0 5.157640 0.313102 -1.393433 30 6 0 6.348408 0.233655 -0.657673 31 6 0 7.583537 0.646727 -1.246550 32 1 0 -1.543336 -2.020639 1.053518 33 1 0 -0.298606 1.051321 1.156147 34 1 0 -1.723740 0.385126 1.987499 35 1 0 -0.125567 -2.143515 -1.657500 36 1 0 -1.792200 -2.676836 -1.352165 37 1 0 -0.433341 -3.525586 -0.587633 38 1 0 -0.968635 1.203508 -1.299698 39 1 0 -2.689896 0.035176 -2.525501 40 1 0 -5.988764 -1.212170 0.953025 41 1 0 -5.102124 -0.241718 -3.142310 42 1 0 -3.647408 2.040618 2.217588 43 1 0 3.080203 -1.234544 3.243036 44 1 0 -2.879195 4.322346 -1.179244 45 1 0 5.130927 -1.048365 2.236123 46 1 0 3.033770 -0.031073 -1.373139 47 1 0 7.253808 -0.322604 1.220375 48 1 0 5.177852 0.690762 -2.410799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559710 4.266599 6.299652 0.000000 5 N 4.998815 3.441240 6.054886 2.947509 0.000000 6 N 2.562493 5.323687 8.682361 3.059185 4.795208 7 N 5.880284 4.572850 6.349314 2.794067 1.350446 8 N 7.090412 4.600802 5.845516 4.737629 2.188837 9 N 9.348665 12.786536 15.666476 9.401980 11.023922 10 C 3.819913 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595656 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149413 6.400368 2.815655 4.995524 15 C 1.750866 4.153214 7.826036 2.989774 4.285002 16 C 5.223333 1.355221 3.593832 3.736430 3.318721 17 C 6.226159 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935472 4.302285 5.609714 19 C 6.538954 2.339440 2.347033 4.867560 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876632 3.473829 5.731813 4.168592 1.341998 22 C 1.713969 5.994546 10.128738 5.049536 5.792116 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602626 11.069883 5.075485 6.561583 25 C 7.021411 5.090712 6.192242 3.991888 2.086369 26 C 4.708572 8.707208 12.385314 6.452544 7.717460 27 C 4.964609 7.998736 10.972963 4.763794 6.602226 28 C 6.082430 9.971763 13.471555 7.362471 8.728377 29 C 6.284087 9.357192 12.179872 5.931399 7.756060 30 C 6.762601 10.267215 13.381586 7.142128 8.748581 31 C 8.187967 11.652185 14.628424 8.364030 9.983911 32 H 2.799623 2.381622 6.073995 3.308868 4.055259 33 H 3.260589 3.879935 7.413525 2.557238 2.075300 34 H 3.274409 2.286754 6.393145 3.354398 2.058640 35 H 4.394228 4.989211 6.953533 2.516415 5.171827 36 H 4.824114 3.972143 5.470342 3.102527 5.121577 37 H 3.893256 4.674582 7.092397 3.844132 5.910813 38 H 5.154293 4.562742 6.351210 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390486 42 H 5.764204 3.041655 5.746415 4.830854 2.129372 43 H 2.451573 6.802575 11.089160 6.083429 6.594737 44 H 7.967109 6.092790 6.628306 4.585797 3.127419 45 H 4.443003 8.699246 12.642757 6.964575 7.987389 46 H 4.885012 7.359815 10.033396 3.818042 5.915199 47 H 6.789381 10.842267 14.475490 8.408978 9.652545 48 H 7.107215 9.822885 12.280796 6.081745 8.045134 6 7 8 9 10 6 N 0.000000 7 N 5.102245 0.000000 8 N 6.962407 2.256502 0.000000 9 N 7.600457 10.645733 12.752807 0.000000 10 C 3.180958 2.946543 4.380332 10.280601 0.000000 11 C 2.481331 4.441188 5.821677 10.017985 1.556832 12 C 3.540593 2.417661 3.596303 10.323287 1.549594 13 C 4.625190 3.312598 4.120132 11.713266 1.531712 14 C 3.005893 5.362753 6.863181 10.067503 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493764 4.140316 4.272345 12.835257 2.571047 17 C 5.436959 3.610969 4.434614 12.073205 2.543502 18 C 1.375158 5.966424 7.766618 6.859905 4.372918 19 C 6.825800 5.033742 4.722792 14.126719 3.861158 20 C 6.779371 4.596358 4.870403 13.425551 3.838605 21 C 6.037744 2.199207 1.322319 12.288501 3.504496 22 C 2.313810 6.415872 7.923592 7.771490 4.749072 23 C 7.357190 5.201338 4.986104 14.372411 4.327629 24 C 2.446966 6.678416 8.638374 5.392420 5.468737 25 C 6.415064 1.323830 1.353053 11.766591 4.038157 26 C 3.732534 7.885337 9.764842 4.832320 6.769547 27 C 2.823294 6.441349 8.571875 4.834790 5.502007 28 C 4.867139 8.735517 10.697471 3.509377 7.859319 29 C 4.207350 7.452569 9.616715 3.511854 6.793305 30 C 5.060503 8.545295 10.632868 2.592412 7.873156 31 C 6.455621 9.673769 11.778262 1.163095 9.187886 32 H 3.327577 4.928612 5.928364 10.927303 2.141985 33 H 2.959978 2.712984 4.211601 9.343096 2.162661 34 H 3.980185 3.297977 3.919007 10.976825 2.202735 35 H 2.758117 5.284294 7.046030 9.258780 2.814123 36 H 4.037985 5.455405 6.747178 11.013831 2.760630 37 H 3.259193 6.373848 7.828246 10.150128 3.496690 38 H 3.739736 1.953634 4.042726 9.569632 1.929140 39 H 5.192914 3.525425 4.780522 11.346987 2.703412 40 H 7.570206 5.852693 5.241096 14.983371 4.725388 41 H 7.517177 5.193805 5.485485 13.818744 4.710446 42 H 6.369784 3.226828 2.152147 12.899201 3.902478 43 H 3.357138 7.250613 8.661657 7.742306 5.762666 44 H 7.132251 2.102471 2.148144 11.956889 4.873165 45 H 4.091629 8.320679 10.051202 5.636786 7.076567 46 H 2.444196 5.663645 7.849876 5.658016 4.701789 47 H 5.835126 9.702596 11.605939 3.487270 8.848394 48 H 4.841717 7.568999 9.784003 3.491764 7.113588 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371765 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822767 20 C 4.729934 4.799968 2.439699 4.669315 6.144042 21 C 4.799370 2.524884 3.396943 5.990151 5.387964 22 C 3.912727 4.484227 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483941 6.970593 5.317216 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132841 26 C 6.151602 6.644078 8.278201 6.580355 4.721848 27 C 5.190708 5.701166 6.951221 5.363707 4.109380 28 C 7.339795 7.762495 9.368955 7.652168 5.968764 29 C 6.551822 6.969498 8.214748 6.629808 5.495021 30 C 7.515408 7.907689 9.344764 7.677372 6.295498 31 C 8.888671 9.227597 10.637524 8.981037 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866750 4.219558 3.051482 35 H 2.160799 4.173320 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473932 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701962 6.235200 5.548602 43 H 4.950110 5.345784 7.143918 5.831278 3.498589 44 H 6.420019 4.446006 4.796293 7.181278 6.979341 45 H 6.339338 6.843896 8.563870 6.879228 4.850103 46 H 4.531404 5.076830 6.085989 4.612386 3.697330 47 H 8.283446 8.680539 10.363700 8.624441 6.868946 48 H 7.015915 7.390542 8.451724 6.966303 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417147 4.103815 6.807888 4.130215 4.723703 22 C 6.633713 7.237394 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218403 9.079862 25 C 4.582541 4.099700 7.261284 5.181077 4.747029 26 C 9.092604 9.071439 2.508776 10.460330 10.444090 27 C 8.030592 7.448693 2.476563 9.331251 8.825807 28 C 10.275563 10.049378 3.777757 11.633848 11.432990 29 C 9.344930 8.606026 3.756578 10.625778 9.969509 30 C 10.392745 9.845531 4.267536 11.713216 11.222279 31 C 11.731307 11.053830 5.696823 13.035219 12.418190 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576213 5.447885 5.721538 34 H 2.914149 4.171972 4.665156 4.198053 5.169109 35 H 4.575886 3.812388 4.067587 5.600031 4.977796 36 H 3.399732 2.967747 5.339086 4.184388 3.826428 37 H 4.577053 4.602295 4.331060 5.543171 5.560888 38 H 3.984041 2.882580 4.847208 5.034264 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320364 4.597805 7.070783 3.958584 5.097456 43 H 7.550587 8.273167 2.218366 8.902947 9.538850 44 H 5.463951 4.625816 7.983087 5.940670 5.159619 45 H 9.235519 9.481421 2.741140 10.607370 10.829533 46 H 7.247090 6.471931 2.660819 8.502543 7.838279 47 H 11.219616 11.088379 4.657048 12.587207 12.470977 48 H 9.670091 8.673520 4.626602 10.893241 10.000723 21 22 23 24 25 21 C 0.000000 22 C 6.829430 0.000000 23 C 4.713160 8.822863 0.000000 24 C 7.815461 2.537919 9.737219 0.000000 25 C 2.086972 7.640468 5.231008 7.968325 0.000000 26 C 8.917542 3.035367 11.051381 1.402877 9.143488 27 C 7.919641 3.766435 9.657661 1.403077 7.714488 28 C 9.954407 4.416508 12.138669 2.424502 9.966860 29 C 9.068091 4.950281 10.879327 2.424609 8.669218 30 C 10.025652 5.215754 12.064660 2.800011 9.754423 31 C 11.255652 6.621428 13.323850 4.229328 10.833250 32 H 4.794827 4.236005 4.840828 5.688540 5.922405 33 H 3.252651 3.763323 6.105228 4.577669 3.887588 34 H 2.649063 4.456843 5.153438 5.924507 4.131686 35 H 6.297634 4.863582 5.741086 4.854747 6.446500 36 H 5.964917 5.804039 4.338235 6.371785 6.410814 37 H 6.875216 4.702629 5.954684 5.379265 7.495093 38 H 3.676755 5.578000 5.087419 5.513403 3.139377 39 H 4.575439 7.201775 3.376996 7.304220 4.136879 40 H 4.611765 8.511837 2.163332 9.949847 5.906654 41 H 5.541811 9.383765 2.145451 9.744812 5.234350 42 H 1.080808 6.889372 4.799785 8.197958 3.146937 43 H 7.558629 1.081069 9.793959 2.946647 8.433477 44 H 3.131877 8.475288 5.779017 8.553488 1.081059 45 H 9.109953 2.745807 11.316194 2.163446 9.561137 46 H 7.254058 4.022265 8.733378 2.146481 6.938842 47 H 10.842981 5.084528 13.140596 3.409980 10.914715 48 H 9.361504 5.891436 11.013600 3.410165 8.730219 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453131 1.429318 32 H 6.812780 6.127527 8.077197 7.505798 8.383891 33 H 5.690314 4.832197 6.773167 6.067614 6.938394 34 H 6.973442 6.357892 8.186578 7.667417 8.495849 35 H 6.174800 4.652540 7.111892 5.832408 6.968711 36 H 7.656768 6.333041 8.709103 7.565825 8.673106 37 H 6.516038 5.584924 7.613693 6.829634 7.754283 38 H 6.856322 5.120982 7.694556 6.191353 7.408908 39 H 8.699058 6.870086 9.567970 7.933640 9.231419 40 H 11.135134 10.169970 12.358014 11.492373 12.525596 41 H 11.131712 9.360055 12.045603 10.422531 11.726639 42 H 9.235063 8.464906 10.355024 9.672262 10.556920 43 H 2.934249 4.309065 4.265955 5.311101 5.296442 44 H 9.730957 8.148911 10.445537 8.983910 10.106339 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250141 3.316146 0.000000 34 H 9.856617 2.587000 1.779317 0.000000 35 H 8.208813 3.061827 4.260696 4.715315 0.000000 36 H 9.947948 2.505960 4.735146 4.531408 1.776324 37 H 9.061605 2.488038 4.899694 4.856965 1.774671 38 H 8.570441 4.032744 2.550152 3.470676 3.470065 39 H 10.370782 4.283731 4.506146 4.628508 3.475040 40 H 13.874472 4.519463 6.127198 4.670323 6.485316 41 H 12.857263 5.782257 6.574380 6.174249 5.530607 42 H 11.835425 4.719743 3.649635 2.548351 6.702733 43 H 6.631408 5.175814 4.582208 5.222794 5.926081 44 H 11.089791 6.855888 4.776306 5.183149 7.044044 45 H 4.584500 6.847602 5.920714 7.007365 6.632524 46 H 4.601719 5.549498 4.321295 5.839606 3.811126 47 H 2.670963 8.961078 7.676637 9.038016 8.127304 48 H 2.672963 8.032905 6.545587 8.189653 6.060268 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088298 4.639655 2.414608 0.000000 40 H 5.007025 6.211944 6.009323 4.953640 0.000000 41 H 4.482189 6.253615 4.750750 2.505188 4.301126 42 H 6.199944 7.012996 4.499764 5.237892 4.202582 43 H 6.851014 5.680483 6.555426 8.257254 9.353652 44 H 7.085197 8.241496 3.659495 4.497563 6.696780 45 H 7.966016 6.713516 7.401190 9.220216 11.194672 46 H 5.503679 4.984927 4.189131 5.838893 9.392132 47 H 9.694877 8.521752 8.734320 10.631879 13.275109 48 H 7.813005 7.251690 6.267117 7.895848 11.816505 41 42 43 44 45 41 H 0.000000 42 H 6.004478 0.000000 43 H 10.426352 7.552415 0.000000 44 H 5.442952 4.163520 9.270923 0.000000 45 H 11.588509 9.305983 2.292161 10.230900 0.000000 46 H 8.328691 7.862782 4.770699 7.345271 4.296478 47 H 13.103764 11.198918 4.726708 11.402258 2.462742 48 H 10.348069 10.056306 6.330307 8.923068 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992034695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448550834 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3123. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1298 813. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3123. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2289 1766. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000285 -0.000000776 -0.000000508 2 9 0.000000198 -0.000000213 0.000000307 3 9 -0.000000269 0.000000893 0.000000783 4 8 -0.000000156 0.000000362 0.000000202 5 7 0.000000183 -0.000000008 0.000000892 6 7 -0.000000094 -0.000000224 -0.000000517 7 7 0.000000201 0.000000241 0.000000947 8 7 0.000000350 0.000000049 0.000001560 9 7 -0.000000217 -0.000000231 -0.000000938 10 6 -0.000000033 0.000000133 0.000000156 11 6 -0.000000074 -0.000000034 -0.000000302 12 6 0.000000219 -0.000000212 0.000000404 13 6 -0.000000075 0.000000344 0.000000311 14 6 -0.000000309 0.000000301 -0.000000546 15 6 0.000000106 -0.000000245 -0.000000463 16 6 0.000000037 0.000000166 0.000000347 17 6 -0.000000270 0.000000711 0.000000450 18 6 0.000000031 -0.000000516 -0.000000636 19 6 -0.000000061 0.000000333 0.000000528 20 6 -0.000000305 0.000000908 0.000000607 21 6 0.000000381 -0.000000122 0.000001128 22 6 0.000000250 -0.000000827 -0.000000588 23 6 -0.000000198 0.000000719 0.000000622 24 6 0.000000098 -0.000000443 -0.000000665 25 6 0.000000269 0.000000290 0.000001305 26 6 0.000000164 -0.000000721 -0.000000866 27 6 -0.000000150 -0.000000098 -0.000000621 28 6 0.000000055 -0.000000669 -0.000000943 29 6 -0.000000138 -0.000000035 -0.000000663 30 6 -0.000000073 -0.000000322 -0.000000832 31 6 -0.000000019 -0.000000221 -0.000000956 32 1 0.000000006 -0.000000181 -0.000000285 33 1 0.000000270 -0.000000285 0.000000336 34 1 0.000000327 -0.000000405 0.000000369 35 1 -0.000000397 0.000000428 -0.000000521 36 1 -0.000000382 0.000000480 -0.000000426 37 1 -0.000000340 0.000000176 -0.000000850 38 1 -0.000000079 0.000000400 0.000000474 39 1 -0.000000356 0.000000852 0.000000421 40 1 0.000000057 0.000000187 0.000000566 41 1 -0.000000460 0.000001199 0.000000690 42 1 0.000000501 -0.000000301 0.000001043 43 1 0.000000383 -0.000001095 -0.000000761 44 1 0.000000163 0.000000531 0.000001556 45 1 0.000000250 -0.000000983 -0.000001014 46 1 -0.000000205 0.000000116 -0.000000434 47 1 0.000000171 -0.000000881 -0.000001108 48 1 -0.000000290 0.000000232 -0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001560 RMS 0.000000540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000016 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= -5.00D-12 DEPred=-2.50D-11 R= 2.00D-01 Trust test= 2.00D-01 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.37160692D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 -0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84285 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 -0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 -0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12615 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99483 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83183 0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04855 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88657 -0.00000 0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 -0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 -0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 -0.00000 -0.00000 -3.12476 D87 3.12872 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95824 -0.00000 0.00000 -0.00001 -0.00001 -2.95825 D90 0.18621 -0.00000 0.00000 -0.00001 -0.00001 0.18620 D91 0.20052 -0.00000 0.00000 -0.00001 -0.00001 0.20051 D92 -2.93822 -0.00000 0.00000 -0.00001 -0.00001 -2.93823 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00000 -0.00000 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11829 -0.00000 0.00000 -0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00753 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.457006D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666342 2.622481 2 9 0 -3.555399 -0.966416 1.769292 3 9 0 -6.962336 -0.892107 -1.447339 4 8 0 -0.771058 0.250112 -1.225933 5 7 0 -2.107292 1.983594 0.748234 6 7 0 1.548478 -1.080828 0.259654 7 7 0 -1.831406 2.689224 -0.369656 8 7 0 -3.692642 3.487773 0.625293 9 7 0 8.589022 0.983212 -1.724639 10 6 0 -1.492579 -0.226751 -0.115882 11 6 0 -0.878225 -1.597555 0.293008 12 6 0 -1.353535 0.788750 1.046299 13 6 0 -2.971504 -0.419541 -0.464818 14 6 0 -0.803504 -2.546896 -0.904054 15 6 0 0.481441 -1.427268 0.908636 16 6 0 -3.932299 -0.775424 0.481622 17 6 0 -3.422677 -0.232972 -1.772411 18 6 0 2.645160 -0.978009 1.082925 19 6 0 -5.275447 -0.939934 0.183821 20 6 0 -4.760319 -0.388424 -2.123523 21 6 0 -3.225111 2.461876 1.316289 22 6 0 2.398283 -1.257581 2.404486 23 6 0 -5.667544 -0.739278 -1.133409 24 6 0 3.930256 -0.573914 0.500098 25 6 0 -2.810321 3.580033 -0.396348 26 6 0 5.129162 -0.655827 1.223960 27 6 0 3.962957 -0.088769 -0.816029 28 6 0 6.328586 -0.255194 0.657064 29 6 0 5.157644 0.313086 -1.393439 30 6 0 6.348409 0.233651 -0.657675 31 6 0 7.583539 0.646722 -1.246552 32 1 0 -1.543336 -2.020639 1.053516 33 1 0 -0.298607 1.051321 1.156150 34 1 0 -1.723741 0.385124 1.987500 35 1 0 -0.125566 -2.143512 -1.657502 36 1 0 -1.792199 -2.676833 -1.352168 37 1 0 -0.433339 -3.525584 -0.587637 38 1 0 -0.968635 1.203511 -1.299695 39 1 0 -2.689895 0.035180 -2.525501 40 1 0 -5.988764 -1.212173 0.953022 41 1 0 -5.102122 -0.241714 -3.142312 42 1 0 -3.647409 2.040614 2.217593 43 1 0 3.080203 -1.234543 3.243036 44 1 0 -2.879200 4.322348 -1.179235 45 1 0 5.130924 -1.048341 2.236131 46 1 0 3.033774 -0.031096 -1.373148 47 1 0 7.253806 -0.322583 1.220383 48 1 0 5.177857 0.690735 -2.410810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559709 4.266599 6.299652 0.000000 5 N 4.998813 3.441239 6.054886 2.947510 0.000000 6 N 2.562493 5.323688 8.682361 3.059185 4.795210 7 N 5.880282 4.572849 6.349313 2.794068 1.350446 8 N 7.090410 4.600801 5.845516 4.737630 2.188836 9 N 9.348665 12.786539 15.666476 9.401981 11.023929 10 C 3.819912 2.890711 5.668661 1.407197 2.451569 11 C 2.841854 3.121700 6.367329 2.394272 3.813458 12 C 3.595654 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827262 14 C 3.952129 4.149413 6.400367 2.815656 4.995524 15 C 1.750866 4.153215 7.826036 2.989773 4.285003 16 C 5.223333 1.355221 3.593832 3.736430 3.318721 17 C 6.226159 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238443 9.935472 4.302285 5.609715 19 C 6.538955 2.339440 2.347033 4.867560 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876630 3.473829 5.731814 4.168593 1.341998 22 C 1.713969 5.994546 10.128738 5.049535 5.792115 23 C 7.491777 3.597001 1.341043 4.996301 4.861070 24 C 3.977937 7.602627 11.069883 5.075485 6.561585 25 C 7.021409 5.090710 6.192241 3.991889 2.086369 26 C 4.708572 8.707207 12.385314 6.452542 7.717456 27 C 4.964610 7.998739 10.972964 4.763797 6.602237 28 C 6.082430 9.971763 13.471555 7.362470 8.728375 29 C 6.284088 9.357195 12.179873 5.931402 7.756072 30 C 6.762602 10.267217 13.381586 7.142129 8.748586 31 C 8.187967 11.652187 14.628424 8.364031 9.983917 32 H 2.799623 2.381622 6.073996 3.308868 4.055259 33 H 3.260587 3.879935 7.413525 2.557238 2.075300 34 H 3.274407 2.286754 6.393146 3.354398 2.058640 35 H 4.394229 4.989211 6.953532 2.516415 5.171827 36 H 4.824114 3.972142 5.470341 3.102527 5.121577 37 H 3.893258 4.674582 7.092397 3.844133 5.910813 38 H 5.154292 4.562742 6.351210 0.976446 2.469632 39 H 6.420027 4.494167 4.502894 2.327446 3.853970 40 H 6.955487 2.578363 2.609984 5.840426 5.031966 41 H 8.335921 5.200134 2.599296 4.761566 5.390487 42 H 5.764201 3.041655 5.746417 4.830855 2.129372 43 H 2.451573 6.802575 11.089160 6.083427 6.594736 44 H 7.967108 6.092789 6.628304 4.585798 3.127419 45 H 4.443003 8.699245 12.642757 6.964572 7.987380 46 H 4.885013 7.359820 10.033397 3.818049 5.915217 47 H 6.789381 10.842266 14.475489 8.408976 9.652540 48 H 7.107216 9.822890 12.280797 6.081750 8.045151 6 7 8 9 10 6 N 0.000000 7 N 5.102248 0.000000 8 N 6.962409 2.256502 0.000000 9 N 7.600457 10.645740 12.752815 0.000000 10 C 3.180959 2.946543 4.380332 10.280603 0.000000 11 C 2.481331 4.441188 5.821677 10.017985 1.556832 12 C 3.540594 2.417661 3.596303 10.323292 1.549594 13 C 4.625191 3.312597 4.120132 11.713267 1.531712 14 C 3.005893 5.362753 6.863182 10.067501 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493765 4.140315 4.272344 12.835259 2.571047 17 C 5.436959 3.610969 4.434616 12.073206 2.543502 18 C 1.375158 5.966425 7.766619 6.859905 4.372918 19 C 6.825800 5.033741 4.722792 14.126720 3.861158 20 C 6.779371 4.596357 4.870404 13.425551 3.838605 21 C 6.037746 2.199207 1.322319 12.288508 3.504497 22 C 2.313810 6.415871 7.923590 7.771491 4.749071 23 C 7.357190 5.201336 4.986105 14.372411 4.327629 24 C 2.446966 6.678419 8.638376 5.392421 5.468738 25 C 6.415067 1.323830 1.353053 11.766599 4.038157 26 C 3.732535 7.885334 9.764838 4.832320 6.769545 27 C 2.823293 6.441362 8.571888 4.834790 5.502011 28 C 4.867139 8.735515 10.697469 3.509377 7.859319 29 C 4.207350 7.452582 9.616729 3.511854 6.793309 30 C 5.060503 8.545301 10.632875 2.592412 7.873158 31 C 6.455621 9.673776 11.778269 1.163095 9.187888 32 H 3.327577 4.928611 5.928364 10.927303 2.141985 33 H 2.959981 2.712984 4.211601 9.343102 2.162661 34 H 3.980186 3.297977 3.919007 10.976829 2.202735 35 H 2.758116 5.284295 7.046031 9.258777 2.814123 36 H 4.037985 5.455405 6.747178 11.013828 2.760630 37 H 3.259192 6.373848 7.828246 10.150124 3.496690 38 H 3.739737 1.953635 4.042727 9.569636 1.929140 39 H 5.192914 3.525425 4.780524 11.346987 2.703412 40 H 7.570206 5.852692 5.241095 14.983372 4.725388 41 H 7.517177 5.193804 5.485486 13.818743 4.710446 42 H 6.369785 3.226828 2.152147 12.899207 3.902479 43 H 3.357138 7.250613 8.661655 7.742307 5.762665 44 H 7.132253 2.102471 2.148145 11.956898 4.873165 45 H 4.091631 8.320670 10.051191 5.636786 7.076565 46 H 2.444194 5.663666 7.849897 5.658017 4.701795 47 H 5.835127 9.702591 11.605932 3.487270 8.848392 48 H 4.841715 7.569019 9.784023 3.491764 7.113593 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371766 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396943 5.990151 5.387964 22 C 3.912727 4.484226 6.145716 4.781236 2.437343 23 C 5.070392 5.069188 2.796047 5.194128 6.515620 24 C 4.920591 5.483943 6.970594 5.317216 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132841 26 C 6.151604 6.644075 8.278200 6.580358 4.721849 27 C 5.190707 5.701175 6.951223 5.363701 4.109380 28 C 7.339796 7.762494 9.368955 7.652170 5.968765 29 C 6.551821 6.969507 8.214750 6.629802 5.495021 30 C 7.515408 7.907693 9.344765 7.677370 6.295498 31 C 8.888671 9.227601 10.637525 8.981035 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176905 2.610200 34 H 2.741754 1.088957 2.866751 4.219557 3.051482 35 H 2.160799 4.173320 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413268 2.709760 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473932 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701964 6.235201 5.548601 43 H 4.950110 5.345783 7.143917 5.831278 3.498589 44 H 6.420019 4.446006 4.796293 7.181278 6.979341 45 H 6.339340 6.843889 8.563869 6.879235 4.850105 46 H 4.531402 5.076844 6.085993 4.612375 3.697328 47 H 8.283448 8.680535 10.363699 8.624445 6.868947 48 H 7.015913 7.390554 8.451727 6.966294 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417147 4.103816 6.807888 4.130215 4.723704 22 C 6.633713 7.237393 1.373183 7.994898 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865158 7.703645 1.467805 9.218404 9.079862 25 C 4.582539 4.099700 7.261285 5.181076 4.747028 26 C 9.092604 9.071438 2.508776 10.460330 10.444089 27 C 8.030595 7.448694 2.476563 9.331254 8.825808 28 C 10.275563 10.049377 3.777757 11.633848 11.432989 29 C 9.344932 8.606027 3.756578 10.625780 9.969510 30 C 10.392747 9.845531 4.267536 11.713217 11.222279 31 C 11.731308 11.053830 5.696824 13.035220 12.418190 32 H 2.754046 3.835822 4.316415 3.981576 4.806942 33 H 4.122584 4.470536 3.576214 5.447885 5.721538 34 H 2.914149 4.171972 4.665156 4.198053 5.169110 35 H 4.575886 3.812388 4.067586 5.600030 4.977795 36 H 3.399731 2.967746 5.339086 4.184388 3.826427 37 H 4.577053 4.602295 4.331060 5.543171 5.560888 38 H 3.984040 2.882579 4.847208 5.034263 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638076 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320365 4.597807 7.070783 3.958585 5.097458 43 H 7.550587 8.273166 2.218366 8.902947 9.538850 44 H 5.463949 4.625815 7.983088 5.940668 5.159618 45 H 9.235518 9.481419 2.741141 10.607369 10.829532 46 H 7.247094 6.471933 2.660819 8.502546 7.838280 47 H 11.219615 11.088378 4.657048 12.587206 12.470976 48 H 9.670095 8.673521 4.626602 10.893244 10.000724 21 22 23 24 25 21 C 0.000000 22 C 6.829429 0.000000 23 C 4.713161 8.822863 0.000000 24 C 7.815463 2.537919 9.737219 0.000000 25 C 2.086972 7.640467 5.231007 7.968328 0.000000 26 C 8.917538 3.035366 11.051381 1.402877 9.143484 27 C 7.919652 3.766436 9.657662 1.403077 7.714502 28 C 9.954405 4.416508 12.138668 2.424502 9.966859 29 C 9.068103 4.950283 10.879328 2.424609 8.669232 30 C 10.025657 5.215755 12.064661 2.800012 9.754429 31 C 11.255658 6.621429 13.323850 4.229328 10.833258 32 H 4.794826 4.236005 4.840828 5.688540 5.922405 33 H 3.252650 3.763322 6.105228 4.577671 3.887588 34 H 2.649063 4.456842 5.153439 5.924508 4.131686 35 H 6.297635 4.863582 5.741085 4.854746 6.446501 36 H 5.964917 5.804039 4.338234 6.371785 6.410814 37 H 6.875216 4.702630 5.954684 5.379264 7.495093 38 H 3.676756 5.577999 5.087418 5.513404 3.139378 39 H 4.575441 7.201775 3.376996 7.304220 4.136880 40 H 4.611765 8.511838 2.163332 9.949848 5.906652 41 H 5.541813 9.383764 2.145451 9.744811 5.234350 42 H 1.080808 6.889370 4.799787 8.197960 3.146937 43 H 7.558627 1.081069 9.793958 2.946647 8.433476 44 H 3.131877 8.475287 5.779016 8.553492 1.081059 45 H 9.109942 2.745806 11.316193 2.163446 9.561127 46 H 7.254076 4.022267 8.733380 2.146481 6.938864 47 H 10.842975 5.084528 13.140595 3.409980 10.914709 48 H 9.361521 5.891438 11.013602 3.410166 8.730240 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812782 6.127526 8.077198 7.505797 8.383891 33 H 5.690311 4.832207 6.773165 6.067625 6.938398 34 H 6.973439 6.357900 8.186577 7.667424 8.495852 35 H 6.174803 4.652533 7.111894 5.832402 6.968709 36 H 7.656771 6.333035 8.709105 7.565820 8.673104 37 H 6.516043 5.584915 7.613696 6.829626 7.754280 38 H 6.856319 5.120989 7.694555 6.191360 7.408911 39 H 8.699057 6.870087 9.567969 7.933640 9.231419 40 H 11.135134 10.169972 12.358015 11.492376 12.525598 41 H 11.131711 9.360055 12.045602 10.422531 11.726638 42 H 9.235059 8.464916 10.355022 9.672273 10.556925 43 H 2.934248 4.309067 4.265955 5.311103 5.296443 44 H 9.730953 8.148925 10.445536 8.983925 10.106346 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250146 3.316145 0.000000 34 H 9.856621 2.587000 1.779317 0.000000 35 H 8.208811 3.061827 4.260696 4.715315 0.000000 36 H 9.947946 2.505960 4.735146 4.531407 1.776323 37 H 9.061602 2.488038 4.899694 4.856964 1.774671 38 H 8.570445 4.032744 2.550152 3.470676 3.470065 39 H 10.370782 4.283731 4.506146 4.628509 3.475040 40 H 13.874474 4.519464 6.127198 4.670324 6.485315 41 H 12.857263 5.782257 6.574380 6.174249 5.530606 42 H 11.835431 4.719743 3.649635 2.548350 6.702734 43 H 6.631410 5.175814 4.582207 5.222793 5.926082 44 H 11.089800 6.855887 4.776306 5.183149 7.044045 45 H 4.584500 6.847604 5.920705 7.007358 6.632531 46 H 4.601719 5.549496 4.321312 5.839618 3.811114 47 H 2.670963 8.961079 7.676632 9.038012 8.127308 48 H 2.672964 8.032903 6.545601 8.189664 6.060258 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812267 0.000000 39 H 3.088298 4.639655 2.414608 0.000000 40 H 5.007024 6.211944 6.009322 4.953640 0.000000 41 H 4.482188 6.253614 4.750750 2.505188 4.301126 42 H 6.199944 7.012996 4.499765 5.237894 4.202583 43 H 6.851014 5.680484 6.555425 8.257253 9.353653 44 H 7.085197 8.241496 3.659496 4.497563 6.696778 45 H 7.966022 6.713526 7.401184 9.220215 11.194672 46 H 5.503670 4.984912 4.189144 5.838895 9.392135 47 H 9.694881 8.521758 8.734317 10.631877 13.275109 48 H 7.812997 7.251678 6.267128 7.895849 11.816508 41 42 43 44 45 41 H 0.000000 42 H 6.004480 0.000000 43 H 10.426351 7.552413 0.000000 44 H 5.442951 4.163520 9.270922 0.000000 45 H 11.588508 9.305972 2.292157 10.230890 0.000000 46 H 8.328691 7.862799 4.770701 7.345293 4.296478 47 H 13.103762 11.198911 4.726707 11.402252 2.462742 48 H 10.348069 10.056322 6.330310 8.923091 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631487 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991038456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4447554641 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1405 437. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1531 430. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000227 -0.000000740 -0.000000521 2 9 0.000000186 -0.000000207 0.000000267 3 9 -0.000000296 0.000000891 0.000000771 4 8 -0.000000157 0.000000376 0.000000178 5 7 0.000000284 -0.000000072 0.000000878 6 7 -0.000000050 -0.000000217 -0.000000434 7 7 0.000000132 0.000000200 0.000000997 8 7 0.000000321 0.000000105 0.000001444 9 7 -0.000000187 -0.000000220 -0.000000959 10 6 -0.000000052 0.000000137 0.000000207 11 6 -0.000000039 -0.000000051 -0.000000271 12 6 0.000000225 -0.000000194 0.000000406 13 6 -0.000000101 0.000000331 0.000000338 14 6 -0.000000323 0.000000298 -0.000000530 15 6 0.000000052 -0.000000285 -0.000000469 16 6 0.000000050 0.000000167 0.000000365 17 6 -0.000000243 0.000000712 0.000000459 18 6 0.000000122 -0.000000476 -0.000000657 19 6 -0.000000048 0.000000337 0.000000524 20 6 -0.000000329 0.000000910 0.000000580 21 6 0.000000440 -0.000000118 0.000001090 22 6 0.000000270 -0.000000839 -0.000000687 23 6 -0.000000176 0.000000713 0.000000672 24 6 0.000000039 -0.000000438 -0.000000706 25 6 0.000000257 0.000000335 0.000001362 26 6 0.000000089 -0.000000734 -0.000000913 27 6 -0.000000134 -0.000000104 -0.000000534 28 6 0.000000070 -0.000000714 -0.000000872 29 6 -0.000000275 -0.000000031 -0.000000681 30 6 -0.000000125 -0.000000339 -0.000000815 31 6 0.000000056 -0.000000191 -0.000000980 32 1 0.000000014 -0.000000176 -0.000000297 33 1 0.000000242 -0.000000286 0.000000331 34 1 0.000000330 -0.000000402 0.000000358 35 1 -0.000000387 0.000000431 -0.000000534 36 1 -0.000000381 0.000000476 -0.000000429 37 1 -0.000000339 0.000000176 -0.000000858 38 1 -0.000000072 0.000000398 0.000000472 39 1 -0.000000349 0.000000854 0.000000408 40 1 0.000000064 0.000000190 0.000000564 41 1 -0.000000463 0.000001200 0.000000678 42 1 0.000000478 -0.000000316 0.000001083 43 1 0.000000401 -0.000001095 -0.000000750 44 1 0.000000156 0.000000519 0.000001572 45 1 0.000000265 -0.000001007 -0.000001003 46 1 -0.000000171 0.000000137 -0.000000428 47 1 0.000000197 -0.000000894 -0.000001112 48 1 -0.000000275 0.000000257 -0.000000568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001572 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000026 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 Trust test= 0.00D+00 RLast= 2.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.30177139D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00000 1.88657 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92454 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01168 -0.00000 0.00000 0.00000 0.00000 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95825 0.00000 0.00000 0.00004 0.00004 -2.95821 D90 0.18620 0.00000 0.00000 0.00004 0.00004 0.18624 D91 0.20051 0.00000 0.00000 0.00004 0.00004 0.20055 D92 -2.93823 0.00000 0.00000 0.00004 0.00004 -2.93819 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-8.179203D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666339 2.622486 2 9 0 -3.555398 -0.966406 1.769297 3 9 0 -6.962338 -0.892111 -1.447331 4 8 0 -0.771059 0.250103 -1.225937 5 7 0 -2.107288 1.983596 0.748222 6 7 0 1.548476 -1.080829 0.259656 7 7 0 -1.831400 2.689221 -0.369671 8 7 0 -3.692637 3.487776 0.625270 9 7 0 8.589019 0.983228 -1.724632 10 6 0 -1.492579 -0.226754 -0.115882 11 6 0 -0.878226 -1.597556 0.293014 12 6 0 -1.353533 0.788754 1.046293 13 6 0 -2.971504 -0.419544 -0.464816 14 6 0 -0.803506 -2.546903 -0.904044 15 6 0 0.481441 -1.427268 0.908641 16 6 0 -3.932299 -0.775421 0.481627 17 6 0 -3.422678 -0.232982 -1.772409 18 6 0 2.645160 -0.978010 1.082927 19 6 0 -5.275447 -0.939932 0.183828 20 6 0 -4.760321 -0.388434 -2.123520 21 6 0 -3.225108 2.461882 1.316272 22 6 0 2.398285 -1.257580 2.404488 23 6 0 -5.667545 -0.739282 -1.133403 24 6 0 3.930255 -0.573914 0.500099 25 6 0 -2.810314 3.580030 -0.396369 26 6 0 5.129168 -0.655873 1.223945 27 6 0 3.962948 -0.088722 -0.816011 28 6 0 6.328592 -0.255236 0.657050 29 6 0 5.157634 0.313138 -1.393419 30 6 0 6.348406 0.233659 -0.657670 31 6 0 7.583536 0.646734 -1.246546 32 1 0 -1.543336 -2.020636 1.053524 33 1 0 -0.298605 1.051324 1.156142 34 1 0 -1.723739 0.385133 1.987496 35 1 0 -0.125569 -2.143522 -1.657494 36 1 0 -1.792201 -2.676842 -1.352157 37 1 0 -0.433341 -3.525589 -0.587623 38 1 0 -0.968633 1.203503 -1.299702 39 1 0 -2.689896 0.035166 -2.525502 40 1 0 -5.988764 -1.212165 0.953031 41 1 0 -5.102125 -0.241729 -3.142309 42 1 0 -3.647408 2.040624 2.217577 43 1 0 3.080205 -1.234537 3.243037 44 1 0 -2.879192 4.322342 -1.179260 45 1 0 5.130935 -1.048428 2.236100 46 1 0 3.033760 -0.031015 -1.373117 47 1 0 7.253817 -0.322660 1.220355 48 1 0 5.177842 0.690825 -2.410775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559712 4.266599 6.299651 0.000000 5 N 4.998817 3.441240 6.054887 2.947509 0.000000 6 N 2.562494 5.323687 8.682360 3.059185 4.795207 7 N 5.880286 4.572851 6.349316 2.794067 1.350446 8 N 7.090415 4.600801 5.845514 4.737628 2.188837 9 N 9.348664 12.786535 15.666476 9.401979 11.023916 10 C 3.819914 2.890711 5.668661 1.407197 2.451569 11 C 2.841854 3.121701 6.367328 2.394272 3.813458 12 C 3.595658 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149414 6.400368 2.815655 4.995524 15 C 1.750866 4.153215 7.826036 2.989774 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935471 4.302285 5.609715 19 C 6.538955 2.339440 2.347034 4.867559 4.347733 20 C 7.382439 4.115813 2.357923 4.138550 4.572965 21 C 5.876635 3.473828 5.731811 4.168591 1.341998 22 C 1.713969 5.994547 10.128738 5.049538 5.792118 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602625 11.069883 5.075485 6.561581 25 C 7.021413 5.090712 6.192243 3.991887 2.086369 26 C 4.708572 8.707211 12.385315 6.452549 7.717474 27 C 4.964608 7.998730 10.972961 4.763787 6.602204 28 C 6.082429 9.971766 13.471557 7.362476 8.728388 29 C 6.284086 9.357186 12.179871 5.931393 7.756040 30 C 6.762600 10.267213 13.381586 7.142127 8.748576 31 C 8.187966 11.652183 14.628424 8.364029 9.983905 32 H 2.799622 2.381622 6.073995 3.308868 4.055260 33 H 3.260592 3.879935 7.413525 2.557238 2.075299 34 H 3.274411 2.286754 6.393146 3.354398 2.058640 35 H 4.394228 4.989211 6.953532 2.516414 5.171826 36 H 4.824113 3.972144 5.470341 3.102526 5.121577 37 H 3.893255 4.674583 7.092397 3.844132 5.910813 38 H 5.154294 4.562742 6.351212 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390487 42 H 5.764207 3.041652 5.746411 4.830853 2.129372 43 H 2.451574 6.802576 11.089160 6.083430 6.594738 44 H 7.967111 6.092791 6.628308 4.585797 3.127420 45 H 4.443003 8.699253 12.642758 6.964582 7.987416 46 H 4.885011 7.359805 10.033393 3.818027 5.915160 47 H 6.789381 10.842272 14.475492 8.408985 9.652565 48 H 7.107214 9.822877 12.280793 6.081735 8.045101 6 7 8 9 10 6 N 0.000000 7 N 5.102244 0.000000 8 N 6.962406 2.256502 0.000000 9 N 7.600458 10.645725 12.752799 0.000000 10 C 3.180958 2.946543 4.380331 10.280600 0.000000 11 C 2.481331 4.441188 5.821676 10.017987 1.556832 12 C 3.540592 2.417661 3.596303 10.323283 1.549594 13 C 4.625190 3.312599 4.120130 11.713266 1.531712 14 C 3.005894 5.362753 6.863180 10.067507 2.545410 15 C 1.296058 4.891706 6.454524 8.858749 2.527377 16 C 5.493764 4.140317 4.272343 12.835256 2.571047 17 C 5.436958 3.610971 4.434612 12.073206 2.543502 18 C 1.375158 5.966423 7.766618 6.859905 4.372918 19 C 6.825799 5.033743 4.722791 14.126718 3.861158 20 C 6.779371 4.596360 4.870400 13.425552 3.838605 21 C 6.037743 2.199207 1.322319 12.288495 3.504495 22 C 2.313810 6.415873 7.923595 7.771489 4.749073 23 C 7.357189 5.201339 4.986102 14.372411 4.327629 24 C 2.446966 6.678414 8.638372 5.392420 5.468737 25 C 6.415063 1.323831 1.353053 11.766582 4.038156 26 C 3.732532 7.885352 9.764860 4.832321 6.769551 27 C 2.823297 6.441324 8.571850 4.834790 5.502001 28 C 4.867137 8.735528 10.697485 3.509378 7.859323 29 C 4.207353 7.452545 9.616690 3.511854 6.793300 30 C 5.060503 8.545289 10.632863 2.592412 7.873155 31 C 6.455622 9.673762 11.778255 1.163095 9.187886 32 H 3.327577 4.928613 5.928364 10.927304 2.141985 33 H 2.959978 2.712983 4.211601 9.343091 2.162661 34 H 3.980184 3.297977 3.919007 10.976820 2.202735 35 H 2.758117 5.284293 7.046028 9.258785 2.814122 36 H 4.037986 5.455405 6.747176 11.013835 2.760630 37 H 3.259193 6.373848 7.828245 10.150133 3.496690 38 H 3.739734 1.953634 4.042725 9.569629 1.929140 39 H 5.192914 3.525426 4.780520 11.346988 2.703412 40 H 7.570205 5.852694 5.241094 14.983370 4.725387 41 H 7.517177 5.193807 5.485482 13.818745 4.710446 42 H 6.369783 3.226828 2.152147 12.899196 3.902477 43 H 3.357138 7.250614 8.661659 7.742302 5.762666 44 H 7.132249 2.102471 2.148144 11.956879 4.873165 45 H 4.091624 8.320707 10.051236 5.636787 7.076574 46 H 2.444202 5.663600 7.849832 5.658016 4.701776 47 H 5.835124 9.702617 11.605964 3.487271 8.848399 48 H 4.841721 7.568961 9.783962 3.491764 7.113579 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371766 5.852718 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822767 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396941 5.990149 5.387964 22 C 3.912727 4.484229 6.145718 4.781235 2.437344 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483940 6.970593 5.317217 3.576232 25 C 5.569167 3.463338 4.003407 6.467173 6.132841 26 C 6.151600 6.644089 8.278204 6.580346 4.721846 27 C 5.190711 5.701149 6.951216 5.363720 4.109382 28 C 7.339793 7.762503 9.368958 7.652161 5.968763 29 C 6.551825 6.969483 8.214744 6.629820 5.495022 30 C 7.515408 7.907685 9.344763 7.677375 6.295498 31 C 8.888672 9.227593 10.637524 8.981041 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610200 34 H 2.741755 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173319 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774832 3.728330 39 H 3.727192 3.887348 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473931 41 H 5.610796 5.714737 3.426387 5.366728 6.999421 42 H 4.960713 2.863731 3.701960 6.235199 5.548602 43 H 4.950111 5.345786 7.143919 5.831278 3.498589 44 H 6.420019 4.446006 4.796294 7.181277 6.979340 45 H 6.339332 6.843916 8.563875 6.879209 4.850099 46 H 4.531410 5.076800 6.085981 4.612411 3.697333 47 H 8.283444 8.680553 10.363705 8.624429 6.868944 48 H 7.015919 7.390519 8.451717 6.966323 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417145 4.103813 6.807889 4.130212 4.723701 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387978 24 C 7.865157 7.703645 1.467805 9.218402 9.079862 25 C 4.582541 4.099700 7.261284 5.181078 4.747029 26 C 9.092607 9.071441 2.508776 10.460332 10.444091 27 C 8.030588 7.448690 2.476563 9.331248 8.825805 28 C 10.275565 10.049380 3.777756 11.633850 11.432992 29 C 9.344925 8.606023 3.756578 10.625774 9.969508 30 C 10.392744 9.845531 4.267535 11.713215 11.222279 31 C 11.731306 11.053830 5.696823 13.035218 12.418190 32 H 2.754046 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576213 5.447885 5.721538 34 H 2.914149 4.171972 4.665156 4.198053 5.169109 35 H 4.575886 3.812387 4.067586 5.600031 4.977795 36 H 3.399732 2.967746 5.339086 4.184389 3.826428 37 H 4.577054 4.602294 4.331059 5.543172 5.560888 38 H 3.984041 2.882581 4.847207 5.034265 4.194024 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320360 4.597801 7.070784 3.958580 5.097452 43 H 7.550588 8.273168 2.218366 8.902948 9.538851 44 H 5.463951 4.625816 7.983087 5.940671 5.159620 45 H 9.235524 9.481423 2.741139 10.607374 10.829535 46 H 7.247081 6.471925 2.660819 8.502537 7.838275 47 H 11.219621 11.088382 4.657047 12.587210 12.470980 48 H 9.670084 8.673516 4.626602 10.893236 10.000720 21 22 23 24 25 21 C 0.000000 22 C 6.829433 0.000000 23 C 4.713158 8.822863 0.000000 24 C 7.815460 2.537918 9.737219 0.000000 25 C 2.086972 7.640470 5.231009 7.968323 0.000000 26 C 8.917558 3.035368 11.051383 1.402877 9.143504 27 C 7.919619 3.766433 9.657658 1.403077 7.714462 28 C 9.954420 4.416508 12.138670 2.424502 9.966873 29 C 9.068070 4.950279 10.879324 2.424609 8.669192 30 C 10.025648 5.215752 12.064660 2.800011 9.754417 31 C 11.255646 6.621427 13.323850 4.229328 10.833242 32 H 4.794827 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763325 6.105228 4.577668 3.887587 34 H 2.649064 4.456845 5.153438 5.924505 4.131686 35 H 6.297632 4.863582 5.741085 4.854748 6.446499 36 H 5.964915 5.804038 4.338234 6.371786 6.410814 37 H 6.875216 4.702627 5.954684 5.379265 7.495092 38 H 3.676754 5.578001 5.087420 5.513402 3.139377 39 H 4.575437 7.201776 3.376996 7.304220 4.136879 40 H 4.611763 8.511837 2.163332 9.949846 5.906654 41 H 5.541809 9.383765 2.145451 9.744812 5.234351 42 H 1.080808 6.889375 4.799781 8.197958 3.146937 43 H 7.558632 1.081069 9.793959 2.946645 8.433478 44 H 3.131877 8.475290 5.779019 8.553486 1.081059 45 H 9.109984 2.745810 11.316196 2.163445 9.561169 46 H 7.254018 4.022262 8.733373 2.146481 6.938796 47 H 10.843004 5.084529 13.140599 3.409980 10.914739 48 H 9.361469 5.891433 11.013597 3.410165 8.730177 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812778 6.127530 8.077195 7.505800 8.383892 33 H 5.690328 4.832176 6.773177 6.067596 6.938389 34 H 6.973452 6.357877 8.186586 7.667403 8.495845 35 H 6.174791 4.652555 7.111886 5.832422 6.968715 36 H 7.656760 6.333053 8.709097 7.565837 8.673109 37 H 6.516024 5.584942 7.613683 6.829652 7.754286 38 H 6.856329 5.120966 7.694563 6.191339 7.408905 39 H 8.699060 6.870083 9.567972 7.933638 9.231420 40 H 11.135136 10.169966 12.358016 11.492370 12.525595 41 H 11.131713 9.360054 12.045604 10.422530 11.726640 42 H 9.235080 8.464886 10.355037 9.672242 10.556917 43 H 2.934252 4.309060 4.265955 5.311095 5.296438 44 H 9.730973 8.148884 10.445551 8.983883 10.106332 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250136 3.316146 0.000000 34 H 9.856613 2.587001 1.779317 0.000000 35 H 8.208818 3.061827 4.260695 4.715315 0.000000 36 H 9.947952 2.505960 4.735146 4.531408 1.776324 37 H 9.061610 2.488038 4.899694 4.856965 1.774671 38 H 8.570438 4.032745 2.550151 3.470676 3.470064 39 H 10.370783 4.283730 4.506146 4.628508 3.475039 40 H 13.874471 4.519463 6.127197 4.670323 6.485316 41 H 12.857265 5.782257 6.574380 6.174249 5.530605 42 H 11.835421 4.719743 3.649636 2.548351 6.702731 43 H 6.631404 5.175815 4.582210 5.222795 5.926081 44 H 11.089783 6.855888 4.776305 5.183149 7.044043 45 H 4.584501 6.847596 5.920740 7.007385 6.632506 46 H 4.601720 5.549503 4.321257 5.839580 3.811156 47 H 2.670963 8.961075 7.676655 9.038030 8.127292 48 H 2.672964 8.032909 6.545558 8.189632 6.060291 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088297 4.639654 2.414610 0.000000 40 H 5.007025 6.211945 6.009324 4.953640 0.000000 41 H 4.482188 6.253614 4.750752 2.505188 4.301126 42 H 6.199941 7.012995 4.499763 5.237889 4.202578 43 H 6.851014 5.680483 6.555426 8.257255 9.353653 44 H 7.085197 8.241495 3.659494 4.497563 6.696781 45 H 7.965998 6.713487 7.401204 9.220218 11.194676 46 H 5.503702 4.984961 4.189102 5.838888 9.392125 47 H 9.694866 8.521733 8.734332 10.631882 13.275113 48 H 7.813025 7.251718 6.267095 7.895844 11.816499 41 42 43 44 45 41 H 0.000000 42 H 6.004474 0.000000 43 H 10.426352 7.552419 0.000000 44 H 5.442953 4.163520 9.270924 0.000000 45 H 11.588509 9.306014 2.292171 10.230932 0.000000 46 H 8.328689 7.862746 4.770692 7.345222 4.296478 47 H 13.103766 11.198941 4.726711 11.402283 2.462743 48 H 10.348068 10.056274 6.330300 8.923023 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993117371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449633324 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 45. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1271 576. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000267 -0.000000807 -0.000000576 2 9 0.000000192 -0.000000206 0.000000230 3 9 -0.000000232 0.000000900 0.000000795 4 8 -0.000000111 0.000000363 0.000000207 5 7 0.000000321 -0.000000078 0.000000790 6 7 0.000000041 -0.000000158 -0.000000505 7 7 0.000000158 0.000000260 0.000001005 8 7 0.000000420 0.000000155 0.000001431 9 7 -0.000000092 -0.000000170 -0.000000980 10 6 -0.000000000 0.000000107 0.000000154 11 6 -0.000000113 0.000000053 -0.000000256 12 6 0.000000219 -0.000000170 0.000000442 13 6 -0.000000092 0.000000332 0.000000339 14 6 -0.000000282 0.000000261 -0.000000556 15 6 -0.000000042 -0.000000319 -0.000000370 16 6 -0.000000021 0.000000140 0.000000413 17 6 -0.000000258 0.000000713 0.000000458 18 6 0.000000146 -0.000000516 -0.000000635 19 6 0.000000032 0.000000342 0.000000558 20 6 -0.000000328 0.000000904 0.000000602 21 6 0.000000342 -0.000000105 0.000001135 22 6 0.000000275 -0.000000779 -0.000000693 23 6 -0.000000267 0.000000707 0.000000607 24 6 -0.000000014 -0.000000445 -0.000000722 25 6 0.000000147 0.000000273 0.000001384 26 6 0.000000100 -0.000000720 -0.000000907 27 6 -0.000000087 -0.000000124 -0.000000541 28 6 0.000000133 -0.000000638 -0.000000969 29 6 -0.000000160 -0.000000044 -0.000000639 30 6 -0.000000052 -0.000000301 -0.000000841 31 6 -0.000000240 -0.000000331 -0.000000880 32 1 0.000000018 -0.000000160 -0.000000310 33 1 0.000000267 -0.000000315 0.000000340 34 1 0.000000329 -0.000000403 0.000000360 35 1 -0.000000393 0.000000431 -0.000000531 36 1 -0.000000394 0.000000481 -0.000000435 37 1 -0.000000343 0.000000171 -0.000000839 38 1 -0.000000111 0.000000408 0.000000465 39 1 -0.000000346 0.000000860 0.000000402 40 1 0.000000044 0.000000191 0.000000540 41 1 -0.000000461 0.000001200 0.000000685 42 1 0.000000480 -0.000000342 0.000001103 43 1 0.000000366 -0.000001104 -0.000000745 44 1 0.000000190 0.000000497 0.000001571 45 1 0.000000258 -0.000000970 -0.000000995 46 1 -0.000000184 0.000000109 -0.000000426 47 1 0.000000150 -0.000000871 -0.000001129 48 1 -0.000000273 0.000000217 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001571 RMS 0.000000540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000021 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -3.64D-11 DEPred=-8.18D-12 R= 4.45D+00 Trust test= 4.45D+00 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-8.84112607D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88478 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 -0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04855 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88657 -0.00000 0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 -0.00000 -0.00000 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95821 -0.00000 0.00000 -0.00003 -0.00003 -2.95824 D90 0.18624 -0.00000 0.00000 -0.00003 -0.00003 0.18621 D91 0.20055 -0.00000 0.00000 -0.00004 -0.00004 0.20051 D92 -2.93819 -0.00000 0.00000 -0.00004 -0.00004 -2.93822 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00000 -0.00000 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.321449D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666345 2.622481 2 9 0 -3.555398 -0.966413 1.769293 3 9 0 -6.962337 -0.892106 -1.447335 4 8 0 -0.771058 0.250109 -1.225934 5 7 0 -2.107290 1.983594 0.748231 6 7 0 1.548477 -1.080828 0.259654 7 7 0 -1.831403 2.689223 -0.369660 8 7 0 -3.692639 3.487775 0.625287 9 7 0 8.589021 0.983219 -1.724636 10 6 0 -1.492579 -0.226752 -0.115883 11 6 0 -0.878226 -1.597556 0.293009 12 6 0 -1.353533 0.788751 1.046297 13 6 0 -2.971504 -0.419542 -0.464817 14 6 0 -0.803505 -2.546899 -0.904052 15 6 0 0.481441 -1.427269 0.908637 16 6 0 -3.932299 -0.775423 0.481624 17 6 0 -3.422677 -0.232974 -1.772410 18 6 0 2.645160 -0.978010 1.082925 19 6 0 -5.275447 -0.939933 0.183824 20 6 0 -4.760321 -0.388425 -2.123522 21 6 0 -3.225108 2.461878 1.316285 22 6 0 2.398284 -1.257583 2.404486 23 6 0 -5.667545 -0.739278 -1.133406 24 6 0 3.930255 -0.573914 0.500098 25 6 0 -2.810317 3.580032 -0.396354 26 6 0 5.129163 -0.655836 1.223957 27 6 0 3.962954 -0.088759 -0.816025 28 6 0 6.328587 -0.255202 0.657062 29 6 0 5.157641 0.313098 -1.393434 30 6 0 6.348408 0.233655 -0.657673 31 6 0 7.583537 0.646727 -1.246550 32 1 0 -1.543336 -2.020639 1.053517 33 1 0 -0.298605 1.051320 1.156147 34 1 0 -1.723740 0.385126 1.987499 35 1 0 -0.125567 -2.143515 -1.657500 36 1 0 -1.792200 -2.676836 -1.352166 37 1 0 -0.433341 -3.525586 -0.587634 38 1 0 -0.968635 1.203508 -1.299698 39 1 0 -2.689896 0.035177 -2.525501 40 1 0 -5.988764 -1.212170 0.953025 41 1 0 -5.102124 -0.241717 -3.142310 42 1 0 -3.647407 2.040617 2.217589 43 1 0 3.080203 -1.234545 3.243036 44 1 0 -2.879196 4.322346 -1.179242 45 1 0 5.130926 -1.048358 2.236125 46 1 0 3.033770 -0.031079 -1.373141 47 1 0 7.253807 -0.322597 1.220378 48 1 0 5.177853 0.690756 -2.410802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559711 4.266599 6.299652 0.000000 5 N 4.998816 3.441240 6.054887 2.947509 0.000000 6 N 2.562493 5.323687 8.682361 3.059185 4.795208 7 N 5.880285 4.572850 6.349314 2.794067 1.350446 8 N 7.090413 4.600802 5.845516 4.737629 2.188837 9 N 9.348665 12.786537 15.666476 9.401980 11.023923 10 C 3.819913 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595656 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149413 6.400368 2.815655 4.995524 15 C 1.750865 4.153214 7.826036 2.989774 4.285002 16 C 5.223333 1.355221 3.593832 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935472 4.302285 5.609714 19 C 6.538955 2.339440 2.347033 4.867560 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876633 3.473829 5.731814 4.168592 1.341998 22 C 1.713969 5.994546 10.128737 5.049536 5.792116 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602626 11.069883 5.075485 6.561582 25 C 7.021412 5.090711 6.192242 3.991888 2.086369 26 C 4.708572 8.707207 12.385314 6.452544 7.717458 27 C 4.964609 7.998736 10.972963 4.763794 6.602228 28 C 6.082430 9.971762 13.471555 7.362471 8.728375 29 C 6.284088 9.357192 12.179873 5.931399 7.756062 30 C 6.762601 10.267215 13.381586 7.142128 8.748581 31 C 8.187967 11.652185 14.628424 8.364030 9.983911 32 H 2.799622 2.381622 6.073995 3.308868 4.055259 33 H 3.260590 3.879935 7.413525 2.557238 2.075300 34 H 3.274410 2.286754 6.393146 3.354398 2.058640 35 H 4.394228 4.989211 6.953533 2.516415 5.171827 36 H 4.824113 3.972143 5.470342 3.102526 5.121577 37 H 3.893255 4.674582 7.092397 3.844132 5.910813 38 H 5.154294 4.562742 6.351210 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390487 42 H 5.764204 3.041655 5.746416 4.830854 2.129372 43 H 2.451573 6.802574 11.089159 6.083429 6.594737 44 H 7.967110 6.092790 6.628306 4.585797 3.127419 45 H 4.443003 8.699246 12.642757 6.964574 7.987386 46 H 4.885012 7.359816 10.033396 3.818044 5.915203 47 H 6.789381 10.842266 14.475490 8.408978 9.652543 48 H 7.107215 9.822886 12.280796 6.081746 8.045137 6 7 8 9 10 6 N 0.000000 7 N 5.102246 0.000000 8 N 6.962407 2.256502 0.000000 9 N 7.600457 10.645733 12.752807 0.000000 10 C 3.180958 2.946543 4.380332 10.280602 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540593 2.417661 3.596303 10.323287 1.549594 13 C 4.625191 3.312598 4.120132 11.713266 1.531712 14 C 3.005894 5.362753 6.863181 10.067503 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493764 4.140316 4.272345 12.835257 2.571047 17 C 5.436959 3.610969 4.434614 12.073206 2.543502 18 C 1.375158 5.966424 7.766618 6.859905 4.372918 19 C 6.825800 5.033742 4.722792 14.126719 3.861158 20 C 6.779371 4.596358 4.870403 13.425551 3.838605 21 C 6.037744 2.199207 1.322319 12.288502 3.504496 22 C 2.313810 6.415872 7.923592 7.771491 4.749072 23 C 7.357190 5.201338 4.986104 14.372411 4.327629 24 C 2.446966 6.678416 8.638373 5.392421 5.468737 25 C 6.415065 1.323830 1.353053 11.766592 4.038156 26 C 3.732534 7.885335 9.764840 4.832320 6.769546 27 C 2.823294 6.441351 8.571877 4.834790 5.502008 28 C 4.867139 8.735515 10.697469 3.509378 7.859319 29 C 4.207350 7.452571 9.616717 3.511855 6.793306 30 C 5.060503 8.545295 10.632869 2.592412 7.873156 31 C 6.455621 9.673770 11.778262 1.163095 9.187887 32 H 3.327577 4.928612 5.928364 10.927303 2.141985 33 H 2.959978 2.712984 4.211601 9.343096 2.162661 34 H 3.980185 3.297977 3.919007 10.976825 2.202735 35 H 2.758117 5.284294 7.046030 9.258780 2.814123 36 H 4.037986 5.455404 6.747178 11.013831 2.760630 37 H 3.259193 6.373848 7.828246 10.150128 3.496690 38 H 3.739736 1.953634 4.042726 9.569633 1.929140 39 H 5.192914 3.525425 4.780522 11.346987 2.703412 40 H 7.570206 5.852693 5.241096 14.983371 4.725388 41 H 7.517177 5.193805 5.485485 13.818744 4.710446 42 H 6.369783 3.226828 2.152147 12.899201 3.902478 43 H 3.357138 7.250613 8.661656 7.742306 5.762665 44 H 7.132251 2.102471 2.148144 11.956890 4.873165 45 H 4.091629 8.320676 10.051198 5.636786 7.076567 46 H 2.444195 5.663650 7.849880 5.658017 4.701790 47 H 5.835126 9.702594 11.605936 3.487270 8.848393 48 H 4.841716 7.569003 9.784006 3.491765 7.113589 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371765 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822767 20 C 4.729934 4.799968 2.439699 4.669315 6.144042 21 C 4.799370 2.524884 3.396943 5.990151 5.387964 22 C 3.912727 4.484227 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483941 6.970593 5.317216 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132841 26 C 6.151603 6.644076 8.278200 6.580357 4.721849 27 C 5.190708 5.701167 6.951221 5.363705 4.109380 28 C 7.339795 7.762494 9.368955 7.652169 5.968764 29 C 6.551822 6.969499 8.214748 6.629807 5.495021 30 C 7.515408 7.907689 9.344764 7.677372 6.295498 31 C 8.888671 9.227597 10.637525 8.981037 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173320 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473932 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701963 6.235200 5.548601 43 H 4.950110 5.345784 7.143918 5.831278 3.498589 44 H 6.420019 4.446006 4.796293 7.181278 6.979341 45 H 6.339339 6.843893 8.563870 6.879230 4.850104 46 H 4.531403 5.076833 6.085990 4.612383 3.697329 47 H 8.283447 8.680537 10.363700 8.624442 6.868947 48 H 7.015914 7.390544 8.451724 6.966301 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417147 4.103815 6.807887 4.130215 4.723704 22 C 6.633713 7.237394 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218403 9.079862 25 C 4.582540 4.099699 7.261284 5.181077 4.747028 26 C 9.092604 9.071439 2.508776 10.460330 10.444090 27 C 8.030593 7.448693 2.476563 9.331252 8.825807 28 C 10.275562 10.049377 3.777757 11.633848 11.432990 29 C 9.344930 8.606026 3.756578 10.625778 9.969509 30 C 10.392745 9.845531 4.267536 11.713216 11.222279 31 C 11.731307 11.053830 5.696823 13.035219 12.418190 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576212 5.447885 5.721538 34 H 2.914149 4.171972 4.665155 4.198053 5.169110 35 H 4.575886 3.812389 4.067587 5.600031 4.977796 36 H 3.399732 2.967747 5.339086 4.184388 3.826428 37 H 4.577053 4.602295 4.331060 5.543171 5.560888 38 H 3.984040 2.882580 4.847208 5.034264 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320364 4.597805 7.070783 3.958585 5.097457 43 H 7.550587 8.273167 2.218366 8.902947 9.538850 44 H 5.463950 4.625815 7.983087 5.940669 5.159619 45 H 9.235519 9.481420 2.741141 10.607370 10.829533 46 H 7.247090 6.471931 2.660819 8.502544 7.838279 47 H 11.219616 11.088379 4.657048 12.587206 12.470977 48 H 9.670092 8.673520 4.626602 10.893242 10.000723 21 22 23 24 25 21 C 0.000000 22 C 6.829430 0.000000 23 C 4.713161 8.822863 0.000000 24 C 7.815460 2.537919 9.737219 0.000000 25 C 2.086972 7.640468 5.231007 7.968325 0.000000 26 C 8.917540 3.035366 11.051381 1.402877 9.143486 27 C 7.919643 3.766435 9.657661 1.403077 7.714491 28 C 9.954405 4.416508 12.138669 2.424502 9.966859 29 C 9.068093 4.950282 10.879327 2.424609 8.669220 30 C 10.025652 5.215754 12.064660 2.800012 9.754423 31 C 11.255652 6.621429 13.323850 4.229328 10.833251 32 H 4.794827 4.236005 4.840828 5.688540 5.922405 33 H 3.252651 3.763322 6.105228 4.577668 3.887588 34 H 2.649063 4.456843 5.153439 5.924506 4.131686 35 H 6.297634 4.863582 5.741086 4.854747 6.446500 36 H 5.964917 5.804039 4.338235 6.371786 6.410814 37 H 6.875216 4.702629 5.954684 5.379266 7.495093 38 H 3.676755 5.578000 5.087418 5.513403 3.139377 39 H 4.575440 7.201775 3.376996 7.304220 4.136879 40 H 4.611765 8.511837 2.163332 9.949847 5.906653 41 H 5.541812 9.383765 2.145451 9.744812 5.234350 42 H 1.080808 6.889371 4.799786 8.197958 3.146937 43 H 7.558628 1.081069 9.793958 2.946647 8.433477 44 H 3.131877 8.475288 5.779017 8.553489 1.081059 45 H 9.109949 2.745807 11.316193 2.163446 9.561134 46 H 7.254061 4.022266 8.733378 2.146481 6.938847 47 H 10.842978 5.084528 13.140596 3.409980 10.914712 48 H 9.361507 5.891437 11.013600 3.410166 8.730223 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812781 6.127527 8.077197 7.505797 8.383891 33 H 5.690312 4.832198 6.773165 6.067616 6.938394 34 H 6.973440 6.357893 8.186577 7.667417 8.495848 35 H 6.174801 4.652538 7.111893 5.832406 6.968711 36 H 7.656769 6.333040 8.709104 7.565824 8.673106 37 H 6.516040 5.584922 7.613695 6.829633 7.754283 38 H 6.856321 5.120983 7.694556 6.191354 7.408908 39 H 8.699058 6.870086 9.567970 7.933640 9.231419 40 H 11.135134 10.169970 12.358014 11.492374 12.525596 41 H 11.131712 9.360056 12.045603 10.422531 11.726639 42 H 9.235061 8.464908 10.355022 9.672263 10.556920 43 H 2.934249 4.309066 4.265955 5.311101 5.296442 44 H 9.730955 8.148914 10.445536 8.983913 10.106339 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250141 3.316146 0.000000 34 H 9.856617 2.587000 1.779317 0.000000 35 H 8.208813 3.061827 4.260696 4.715315 0.000000 36 H 9.947948 2.505960 4.735146 4.531408 1.776323 37 H 9.061606 2.488038 4.899694 4.856965 1.774671 38 H 8.570442 4.032744 2.550152 3.470676 3.470065 39 H 10.370782 4.283730 4.506146 4.628508 3.475040 40 H 13.874472 4.519463 6.127198 4.670323 6.485316 41 H 12.857263 5.782257 6.574380 6.174249 5.530607 42 H 11.835425 4.719744 3.649635 2.548350 6.702733 43 H 6.631409 5.175814 4.582208 5.222793 5.926081 44 H 11.089792 6.855888 4.776306 5.183149 7.044045 45 H 4.584501 6.847603 5.920710 7.007362 6.632526 46 H 4.601720 5.549497 4.321298 5.839608 3.811123 47 H 2.670963 8.961078 7.676634 9.038014 8.127305 48 H 2.672964 8.032904 6.545589 8.189655 6.060266 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088298 4.639655 2.414608 0.000000 40 H 5.007025 6.211944 6.009323 4.953640 0.000000 41 H 4.482188 6.253615 4.750750 2.505188 4.301126 42 H 6.199944 7.012996 4.499764 5.237893 4.202582 43 H 6.851014 5.680484 6.555426 8.257254 9.353652 44 H 7.085196 8.241495 3.659495 4.497562 6.696779 45 H 7.966018 6.713519 7.401188 9.220216 11.194672 46 H 5.503677 4.984923 4.189134 5.838893 9.392132 47 H 9.694879 8.521754 8.734319 10.631879 13.275109 48 H 7.813003 7.251688 6.267119 7.895848 11.816505 41 42 43 44 45 41 H 0.000000 42 H 6.004479 0.000000 43 H 10.426352 7.552414 0.000000 44 H 5.442951 4.163520 9.270923 0.000000 45 H 11.588509 9.305979 2.292160 10.230897 0.000000 46 H 8.328691 7.862786 4.770699 7.345276 4.296478 47 H 13.103763 11.198915 4.726708 11.402255 2.462742 48 H 10.348069 10.056309 6.330308 8.923073 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991802056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448318213 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1459 484. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000263 -0.000000676 -0.000000520 2 9 0.000000191 -0.000000209 0.000000282 3 9 -0.000000302 0.000000888 0.000000772 4 8 -0.000000192 0.000000426 0.000000184 5 7 0.000000283 0.000000095 0.000000642 6 7 -0.000000052 -0.000000195 -0.000000493 7 7 0.000000011 0.000000111 0.000001181 8 7 0.000000140 0.000000220 0.000001458 9 7 -0.000000163 -0.000000218 -0.000000975 10 6 -0.000000030 0.000000172 0.000000196 11 6 -0.000000037 -0.000000064 -0.000000283 12 6 0.000000194 -0.000000088 0.000000444 13 6 -0.000000111 0.000000311 0.000000292 14 6 -0.000000336 0.000000289 -0.000000536 15 6 0.000000041 -0.000000326 -0.000000437 16 6 0.000000089 0.000000171 0.000000358 17 6 -0.000000245 0.000000710 0.000000471 18 6 0.000000078 -0.000000468 -0.000000551 19 6 -0.000000075 0.000000332 0.000000518 20 6 -0.000000309 0.000000908 0.000000593 21 6 0.000000606 -0.000000356 0.000001225 22 6 0.000000266 -0.000000890 -0.000000688 23 6 -0.000000161 0.000000726 0.000000638 24 6 0.000000033 -0.000000435 -0.000000722 25 6 0.000000515 0.000000254 0.000001252 26 6 0.000000194 -0.000000725 -0.000000904 27 6 -0.000000080 -0.000000059 -0.000000613 28 6 0.000000084 -0.000000662 -0.000001029 29 6 -0.000000141 -0.000000030 -0.000000612 30 6 -0.000000043 -0.000000324 -0.000000851 31 6 -0.000000210 -0.000000265 -0.000000839 32 1 0.000000011 -0.000000180 -0.000000291 33 1 0.000000209 -0.000000310 0.000000332 34 1 0.000000336 -0.000000408 0.000000354 35 1 -0.000000385 0.000000437 -0.000000534 36 1 -0.000000380 0.000000476 -0.000000433 37 1 -0.000000337 0.000000172 -0.000000856 38 1 -0.000000051 0.000000351 0.000000466 39 1 -0.000000366 0.000000847 0.000000426 40 1 0.000000054 0.000000187 0.000000574 41 1 -0.000000459 0.000001198 0.000000691 42 1 0.000000443 -0.000000303 0.000001097 43 1 0.000000388 -0.000001104 -0.000000767 44 1 0.000000125 0.000000559 0.000001555 45 1 0.000000251 -0.000001016 -0.000001000 46 1 -0.000000187 0.000000135 -0.000000424 47 1 0.000000142 -0.000000901 -0.000001120 48 1 -0.000000293 0.000000238 -0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001555 RMS 0.000000544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000038 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= 3.41D-11 DEPred=-5.32D-12 R=-6.41D+00 Trust test=-6.41D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.42240155D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 -0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 -0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75877 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 0.00000 0.00000 -0.00000 -0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99060 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04498 -0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01168 -0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00001 0.00001 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95824 0.00000 0.00000 0.00005 0.00005 -2.95819 D90 0.18621 0.00000 0.00000 0.00005 0.00005 0.18626 D91 0.20051 0.00000 0.00000 0.00005 0.00005 0.20057 D92 -2.93822 0.00000 0.00000 0.00005 0.00005 -2.93817 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.253386D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748109 -1.666338 2.622488 2 9 0 -3.555398 -0.966403 1.769299 3 9 0 -6.962338 -0.892115 -1.447329 4 8 0 -0.771059 0.250100 -1.225937 5 7 0 -2.107287 1.983598 0.748217 6 7 0 1.548476 -1.080828 0.259658 7 7 0 -1.831397 2.689220 -0.369677 8 7 0 -3.692635 3.487778 0.625261 9 7 0 8.589016 0.983234 -1.724630 10 6 0 -1.492579 -0.226755 -0.115882 11 6 0 -0.878226 -1.597556 0.293017 12 6 0 -1.353533 0.788755 1.046291 13 6 0 -2.971504 -0.419545 -0.464815 14 6 0 -0.803507 -2.546906 -0.904039 15 6 0 0.481441 -1.427267 0.908643 16 6 0 -3.932299 -0.775420 0.481628 17 6 0 -3.422678 -0.232986 -1.772409 18 6 0 2.645160 -0.978010 1.082928 19 6 0 -5.275447 -0.939932 0.183830 20 6 0 -4.760321 -0.388438 -2.123519 21 6 0 -3.225107 2.461885 1.316265 22 6 0 2.398286 -1.257581 2.404489 23 6 0 -5.667545 -0.739285 -1.133402 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810310 3.580030 -0.396378 26 6 0 5.129171 -0.655892 1.223938 27 6 0 3.962944 -0.088701 -0.816003 28 6 0 6.328594 -0.255254 0.657044 29 6 0 5.157629 0.313161 -1.393410 30 6 0 6.348405 0.233662 -0.657669 31 6 0 7.583533 0.646739 -1.246545 32 1 0 -1.543337 -2.020635 1.053528 33 1 0 -0.298604 1.051325 1.156141 34 1 0 -1.723740 0.385137 1.987495 35 1 0 -0.125570 -2.143526 -1.657490 36 1 0 -1.792202 -2.676845 -1.352151 37 1 0 -0.433342 -3.525591 -0.587616 38 1 0 -0.968632 1.203499 -1.299705 39 1 0 -2.689896 0.035161 -2.525502 40 1 0 -5.988764 -1.212164 0.953033 41 1 0 -5.102124 -0.241736 -3.142308 42 1 0 -3.647409 2.040630 2.217571 43 1 0 3.080207 -1.234537 3.243037 44 1 0 -2.879186 4.322340 -1.179270 45 1 0 5.130940 -1.048465 2.236086 46 1 0 3.033753 -0.030980 -1.373104 47 1 0 7.253821 -0.322693 1.220343 48 1 0 5.177835 0.690864 -2.410761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442748 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559713 4.266599 6.299651 0.000000 5 N 4.998820 3.441241 6.054888 2.947509 0.000000 6 N 2.562494 5.323686 8.682360 3.059183 4.795206 7 N 5.880288 4.572852 6.349319 2.794066 1.350446 8 N 7.090418 4.600803 5.845516 4.737627 2.188837 9 N 9.348663 12.786533 15.666475 9.401977 11.023910 10 C 3.819915 2.890711 5.668661 1.407197 2.451569 11 C 2.841854 3.121700 6.367328 2.394272 3.813458 12 C 3.595661 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952127 4.149413 6.400367 2.815655 4.995524 15 C 1.750866 4.153215 7.826036 2.989774 4.285002 16 C 5.223335 1.355221 3.593833 3.736430 3.318722 17 C 6.226161 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935471 4.302285 5.609715 19 C 6.538956 2.339440 2.347034 4.867559 4.347735 20 C 7.382439 4.115813 2.357923 4.138550 4.572966 21 C 5.876639 3.473830 5.731812 4.168590 1.341998 22 C 1.713969 5.994548 10.128739 5.049539 5.792121 23 C 7.491778 3.597001 1.341043 4.996301 4.861072 24 C 3.977936 7.602625 11.069882 5.075484 6.561580 25 C 7.021415 5.090714 6.192246 3.991886 2.086369 26 C 4.708572 8.707214 12.385316 6.452551 7.717483 27 C 4.964607 7.998726 10.972959 4.763781 6.602190 28 C 6.082429 9.971767 13.471557 7.362477 8.728394 29 C 6.284085 9.357182 12.179869 5.931388 7.756026 30 C 6.762599 10.267212 13.381585 7.142126 8.748572 31 C 8.187965 11.652182 14.628423 8.364027 9.983900 32 H 2.799622 2.381622 6.073995 3.308868 4.055260 33 H 3.260594 3.879935 7.413525 2.557239 2.075299 34 H 3.274415 2.286754 6.393145 3.354398 2.058640 35 H 4.394227 4.989210 6.953531 2.516414 5.171825 36 H 4.824112 3.972143 5.470340 3.102527 5.121577 37 H 3.893253 4.674583 7.092396 3.844132 5.910813 38 H 5.154295 4.562743 6.351213 0.976446 2.469630 39 H 6.420029 4.494167 4.502894 2.327446 3.853969 40 H 6.955487 2.578363 2.609984 5.840426 5.031968 41 H 8.335922 5.200134 2.599296 4.761566 5.390487 42 H 5.764212 3.041654 5.746411 4.830852 2.129372 43 H 2.451574 6.802577 11.089161 6.083430 6.594741 44 H 7.967114 6.092793 6.628312 4.585796 3.127419 45 H 4.443004 8.699258 12.642759 6.964586 7.987433 46 H 4.885010 7.359798 10.033389 3.818017 5.915135 47 H 6.789381 10.842276 14.475493 8.408988 9.652577 48 H 7.107212 9.822871 12.280790 6.081728 8.045079 6 7 8 9 10 6 N 0.000000 7 N 5.102241 0.000000 8 N 6.962404 2.256502 0.000000 9 N 7.600458 10.645717 12.752791 0.000000 10 C 3.180957 2.946543 4.380330 10.280598 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540591 2.417661 3.596302 10.323279 1.549594 13 C 4.625189 3.312600 4.120130 11.713264 1.531712 14 C 3.005894 5.362752 6.863179 10.067509 2.545410 15 C 1.296058 4.891706 6.454524 8.858748 2.527377 16 C 5.493763 4.140319 4.272345 12.835254 2.571047 17 C 5.436957 3.610972 4.434612 12.073204 2.543502 18 C 1.375158 5.966422 7.766619 6.859904 4.372918 19 C 6.825799 5.033746 4.722793 14.126717 3.861158 20 C 6.779370 4.596362 4.870401 13.425550 3.838605 21 C 6.037742 2.199206 1.322319 12.288488 3.504495 22 C 2.313810 6.415875 7.923598 7.771487 4.749074 23 C 7.357188 5.201342 4.986104 14.372409 4.327629 24 C 2.446966 6.678411 8.638371 5.392420 5.468736 25 C 6.415060 1.323830 1.353053 11.766573 4.038156 26 C 3.732530 7.885359 9.764869 4.832320 6.769553 27 C 2.823299 6.441307 8.571834 4.834790 5.501996 28 C 4.867136 8.735533 10.697492 3.509378 7.859324 29 C 4.207354 7.452528 9.616673 3.511854 6.793295 30 C 5.060503 8.545283 10.632857 2.592412 7.873154 31 C 6.455622 9.673755 11.778248 1.163095 9.187884 32 H 3.327577 4.928613 5.928365 10.927304 2.141985 33 H 2.959976 2.712982 4.211601 9.343087 2.162661 34 H 3.980184 3.297977 3.919007 10.976818 2.202735 35 H 2.758118 5.284292 7.046027 9.258787 2.814122 36 H 4.037986 5.455405 6.747176 11.013837 2.760630 37 H 3.259194 6.373848 7.828245 10.150136 3.496690 38 H 3.739732 1.953633 4.042724 9.569624 1.929141 39 H 5.192913 3.525427 4.780519 11.346986 2.703412 40 H 7.570205 5.852697 5.241098 14.983368 4.725387 41 H 7.517176 5.193809 5.485482 13.818744 4.710446 42 H 6.369783 3.226828 2.152147 12.899191 3.902476 43 H 3.357138 7.250615 8.661663 7.742300 5.762668 44 H 7.132246 2.102472 2.148144 11.956869 4.873165 45 H 4.091621 8.320722 10.051255 5.636787 7.076579 46 H 2.444206 5.663571 7.849804 5.658016 4.701768 47 H 5.835122 9.702627 11.605978 3.487271 8.848402 48 H 4.841722 7.568935 9.783935 3.491764 7.113573 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601159 4.884311 18 C 3.663611 4.371766 5.852718 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396941 5.990149 5.387964 22 C 3.912727 4.484232 6.145719 4.781234 2.437344 23 C 5.070392 5.069188 2.796047 5.194128 6.515619 24 C 4.920590 5.483940 6.970592 5.317217 3.576232 25 C 5.569167 3.463338 4.003408 6.467173 6.132840 26 C 6.151598 6.644096 8.278205 6.580341 4.721845 27 C 5.190712 5.701139 6.951213 5.363728 4.109383 28 C 7.339792 7.762508 9.368959 7.652157 5.968762 29 C 6.551826 6.969473 8.214740 6.629827 5.495023 30 C 7.515408 7.907683 9.344762 7.677376 6.295498 31 C 8.888672 9.227590 10.637522 8.981043 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092649 3.454757 4.176904 2.610199 34 H 2.741755 1.088957 2.866750 4.219558 3.051483 35 H 2.160799 4.173319 3.534674 1.090872 2.732495 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413267 2.709762 3.774832 3.728330 39 H 3.727192 3.887348 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667198 6.473931 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960713 2.863731 3.701959 6.235199 5.548603 43 H 4.950111 5.345788 7.143920 5.831277 3.498589 44 H 6.420019 4.446005 4.796295 7.181277 6.979340 45 H 6.339329 6.843930 8.563878 6.879198 4.850097 46 H 4.531413 5.076782 6.085975 4.612426 3.697335 47 H 8.283442 8.680562 10.363707 8.624422 6.868943 48 H 7.015922 7.390504 8.451712 6.966334 6.128706 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417146 4.103812 6.807889 4.130214 4.723701 22 C 6.633715 7.237395 1.373183 7.994899 8.514924 23 C 2.370803 2.388325 8.606402 1.388920 1.387978 24 C 7.865156 7.703644 1.467805 9.218402 9.079861 25 C 4.582543 4.099701 7.261283 5.181081 4.747031 26 C 9.092609 9.071442 2.508775 10.460333 10.444091 27 C 8.030584 7.448687 2.476563 9.331245 8.825803 28 C 10.275566 10.049380 3.777756 11.633851 11.432992 29 C 9.344922 8.606020 3.756578 10.625771 9.969505 30 C 10.392743 9.845530 4.267535 11.713214 11.222278 31 C 11.731304 11.053829 5.696822 13.035217 12.418189 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576214 5.447885 5.721538 34 H 2.914148 4.171972 4.665157 4.198052 5.169109 35 H 4.575885 3.812387 4.067586 5.600030 4.977794 36 H 3.399731 2.967746 5.339085 4.184388 3.826427 37 H 4.577053 4.602294 4.331058 5.543171 5.560888 38 H 3.984042 2.882582 4.847206 5.034266 4.194024 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413616 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320361 4.597800 7.070786 3.958580 5.097451 43 H 7.550590 8.273169 2.218365 8.902949 9.538852 44 H 5.463954 4.625818 7.983085 5.940675 5.159623 45 H 9.235527 9.481425 2.741139 10.607376 10.829535 46 H 7.247075 6.471920 2.660820 8.502532 7.838271 47 H 11.219623 11.088383 4.657047 12.587212 12.470981 48 H 9.670079 8.673512 4.626602 10.893232 10.000717 21 22 23 24 25 21 C 0.000000 22 C 6.829437 0.000000 23 C 4.713159 8.822864 0.000000 24 C 7.815459 2.537918 9.737218 0.000000 25 C 2.086972 7.640472 5.231011 7.968320 0.000000 26 C 8.917568 3.035368 11.051383 1.402877 9.143512 27 C 7.919604 3.766431 9.657656 1.403077 7.714444 28 C 9.954427 4.416508 12.138671 2.424502 9.966879 29 C 9.068055 4.950277 10.879322 2.424609 8.669173 30 C 10.025643 5.215751 12.064659 2.800011 9.754410 31 C 11.255641 6.621425 13.323848 4.229327 10.833234 32 H 4.794827 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763328 6.105228 4.577667 3.887587 34 H 2.649064 4.456849 5.153438 5.924506 4.131686 35 H 6.297631 4.863581 5.741084 4.854748 6.446498 36 H 5.964915 5.804037 4.338233 6.371786 6.410814 37 H 6.875216 4.702625 5.954684 5.379266 7.495092 38 H 3.676753 5.578002 5.087421 5.513400 3.139375 39 H 4.575436 7.201777 3.376996 7.304219 4.136879 40 H 4.611765 8.511838 2.163332 9.949846 5.906658 41 H 5.541809 9.383766 2.145451 9.744811 5.234352 42 H 1.080808 6.889380 4.799780 8.197958 3.146937 43 H 7.558635 1.081069 9.793960 2.946644 8.433480 44 H 3.131877 8.475291 5.779022 8.553483 1.081059 45 H 9.110002 2.745812 11.316197 2.163445 9.561186 46 H 7.253993 4.022260 8.733369 2.146481 6.938765 47 H 10.843017 5.084530 13.140600 3.409980 10.914751 48 H 9.361446 5.891431 11.013593 3.410165 8.730148 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453131 1.429318 32 H 6.812776 6.127531 8.077194 7.505801 8.383892 33 H 5.690336 4.832163 6.773183 6.067585 6.938387 34 H 6.973460 6.357869 8.186591 7.667395 8.495844 35 H 6.174786 4.652564 7.111882 5.832430 6.968717 36 H 7.656755 6.333060 8.709093 7.565844 8.673111 37 H 6.516015 5.584953 7.613676 6.829662 7.754289 38 H 6.856333 5.120956 7.694565 6.191329 7.408901 39 H 8.699061 6.870081 9.567973 7.933635 9.231418 40 H 11.135138 10.169963 12.358017 11.492367 12.525594 41 H 11.131713 9.360052 12.045604 10.422529 11.726639 42 H 9.235090 8.464873 10.355045 9.672229 10.556913 43 H 2.934253 4.309057 4.265955 5.311092 5.296436 44 H 9.730981 8.148865 10.445556 8.983862 10.106324 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250132 3.316146 0.000000 34 H 9.856611 2.587001 1.779317 0.000000 35 H 8.208820 3.061827 4.260696 4.715315 0.000000 36 H 9.947954 2.505960 4.735146 4.531408 1.776324 37 H 9.061613 2.488039 4.899694 4.856966 1.774671 38 H 8.570434 4.032745 2.550151 3.470676 3.470064 39 H 10.370782 4.283730 4.506146 4.628508 3.475038 40 H 13.874470 4.519463 6.127197 4.670322 6.485315 41 H 12.857263 5.782257 6.574380 6.174248 5.530605 42 H 11.835416 4.719744 3.649637 2.548351 6.702731 43 H 6.631402 5.175815 4.582212 5.222799 5.926081 44 H 11.089773 6.855889 4.776305 5.183149 7.044042 45 H 4.584501 6.847593 5.920756 7.007399 6.632495 46 H 4.601719 5.549506 4.321235 5.839565 3.811174 47 H 2.670963 8.961073 7.676665 9.038039 8.127285 48 H 2.672963 8.032912 6.545541 8.189619 6.060304 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088298 4.639654 2.414610 0.000000 40 H 5.007024 6.211944 6.009324 4.953640 0.000000 41 H 4.482188 6.253614 4.750753 2.505188 4.301126 42 H 6.199941 7.012996 4.499762 5.237888 4.202579 43 H 6.851013 5.680481 6.555427 8.257255 9.353654 44 H 7.085197 8.241495 3.659493 4.497563 6.696785 45 H 7.965988 6.713471 7.401212 9.220219 11.194679 46 H 5.503716 4.984982 4.189083 5.838883 9.392120 47 H 9.694860 8.521723 8.734337 10.631883 13.275115 48 H 7.813036 7.251735 6.267080 7.895841 11.816495 41 42 43 44 45 41 H 0.000000 42 H 6.004473 0.000000 43 H 10.426353 7.552424 0.000000 44 H 5.442955 4.163520 9.270926 0.000000 45 H 11.588509 9.306033 2.292177 10.230949 0.000000 46 H 8.328686 7.862724 4.770688 7.345190 4.296478 47 H 13.103766 11.198954 4.726712 11.402295 2.462744 48 H 10.348066 10.056254 6.330296 8.922992 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993638730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450154659 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 950. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2812 2610. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000278 -0.000000878 -0.000000580 2 9 0.000000195 -0.000000208 0.000000243 3 9 -0.000000208 0.000000905 0.000000804 4 8 -0.000000098 0.000000315 0.000000237 5 7 0.000000235 -0.000000147 0.000000976 6 7 -0.000000037 -0.000000190 -0.000000526 7 7 0.000000321 0.000000346 0.000000831 8 7 0.000000607 -0.000000013 0.000001543 9 7 -0.000000134 -0.000000182 -0.000000954 10 6 0.000000004 0.000000052 0.000000093 11 6 -0.000000143 0.000000083 -0.000000263 12 6 0.000000247 -0.000000278 0.000000420 13 6 -0.000000088 0.000000364 0.000000357 14 6 -0.000000263 0.000000262 -0.000000565 15 6 0.000000037 -0.000000260 -0.000000390 16 6 -0.000000051 0.000000146 0.000000386 17 6 -0.000000254 0.000000710 0.000000471 18 6 0.000000091 -0.000000544 -0.000000717 19 6 0.000000064 0.000000342 0.000000586 20 6 -0.000000316 0.000000904 0.000000601 21 6 0.000000138 0.000000099 0.000001061 22 6 0.000000259 -0.000000745 -0.000000585 23 6 -0.000000320 0.000000697 0.000000596 24 6 0.000000076 -0.000000457 -0.000000670 25 6 -0.000000073 0.000000326 0.000001415 26 6 0.000000095 -0.000000723 -0.000000872 27 6 -0.000000142 -0.000000128 -0.000000581 28 6 0.000000105 -0.000000640 -0.000000957 29 6 -0.000000112 -0.000000036 -0.000000651 30 6 -0.000000013 -0.000000283 -0.000000862 31 6 -0.000000178 -0.000000315 -0.000000919 32 1 0.000000017 -0.000000158 -0.000000309 33 1 0.000000324 -0.000000293 0.000000343 34 1 0.000000321 -0.000000401 0.000000367 35 1 -0.000000405 0.000000424 -0.000000515 36 1 -0.000000389 0.000000483 -0.000000430 37 1 -0.000000347 0.000000179 -0.000000836 38 1 -0.000000132 0.000000443 0.000000476 39 1 -0.000000340 0.000000865 0.000000394 40 1 0.000000043 0.000000194 0.000000527 41 1 -0.000000467 0.000001202 0.000000677 42 1 0.000000540 -0.000000327 0.000001026 43 1 0.000000377 -0.000001098 -0.000000726 44 1 0.000000218 0.000000471 0.000001578 45 1 0.000000246 -0.000000955 -0.000001004 46 1 -0.000000210 0.000000097 -0.000000425 47 1 0.000000164 -0.000000866 -0.000001116 48 1 -0.000000281 0.000000214 -0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001578 RMS 0.000000543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000042 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= -3.64D-12 DEPred=-1.25D-11 R= 2.90D-01 Trust test= 2.90D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-3.09950613D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 -0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D4 3.12487 -0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75877 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 -0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00000 -0.00000 1.88658 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92455 0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01169 0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 -0.00001 -0.00001 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95819 -0.00000 0.00000 -0.00006 -0.00006 -2.95825 D90 0.18626 -0.00000 0.00000 -0.00006 -0.00006 0.18620 D91 0.20057 -0.00000 0.00000 -0.00006 -0.00006 0.20051 D92 -2.93817 -0.00000 0.00000 -0.00006 -0.00006 -2.93823 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.588646D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666350 2.622479 2 9 0 -3.555398 -0.966413 1.769293 3 9 0 -6.962338 -0.892104 -1.447334 4 8 0 -0.771058 0.250109 -1.225935 5 7 0 -2.107289 1.983594 0.748231 6 7 0 1.548477 -1.080829 0.259654 7 7 0 -1.831403 2.689223 -0.369659 8 7 0 -3.692637 3.487775 0.625290 9 7 0 8.589020 0.983220 -1.724635 10 6 0 -1.492579 -0.226753 -0.115883 11 6 0 -0.878226 -1.597556 0.293007 12 6 0 -1.353532 0.788750 1.046296 13 6 0 -2.971504 -0.419541 -0.464818 14 6 0 -0.803505 -2.546899 -0.904054 15 6 0 0.481441 -1.427271 0.908636 16 6 0 -3.932299 -0.775422 0.481624 17 6 0 -3.422678 -0.232974 -1.772410 18 6 0 2.645159 -0.978011 1.082925 19 6 0 -5.275447 -0.939931 0.183824 20 6 0 -4.760321 -0.388424 -2.123522 21 6 0 -3.225106 2.461878 1.316287 22 6 0 2.398283 -1.257586 2.404485 23 6 0 -5.667545 -0.739277 -1.133406 24 6 0 3.930255 -0.573914 0.500098 25 6 0 -2.810317 3.580032 -0.396352 26 6 0 5.129162 -0.655830 1.223960 27 6 0 3.962955 -0.088765 -0.816027 28 6 0 6.328586 -0.255195 0.657064 29 6 0 5.157641 0.313093 -1.393436 30 6 0 6.348407 0.233655 -0.657673 31 6 0 7.583536 0.646728 -1.246550 32 1 0 -1.543337 -2.020640 1.053515 33 1 0 -0.298604 1.051319 1.156146 34 1 0 -1.723738 0.385125 1.987498 35 1 0 -0.125567 -2.143515 -1.657501 36 1 0 -1.792200 -2.676835 -1.352168 37 1 0 -0.433342 -3.525586 -0.587636 38 1 0 -0.968635 1.203508 -1.299698 39 1 0 -2.689896 0.035177 -2.525502 40 1 0 -5.988764 -1.212168 0.953026 41 1 0 -5.102124 -0.241716 -3.142310 42 1 0 -3.647404 2.040617 2.217591 43 1 0 3.080202 -1.234549 3.243035 44 1 0 -2.879197 4.322346 -1.179240 45 1 0 5.130924 -1.048346 2.236130 46 1 0 3.033772 -0.031090 -1.373145 47 1 0 7.253805 -0.322585 1.220382 48 1 0 5.177855 0.690745 -2.410805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559712 4.266599 6.299652 0.000000 5 N 4.998818 3.441239 6.054887 2.947510 0.000000 6 N 2.562493 5.323687 8.682361 3.059185 4.795207 7 N 5.880287 4.572849 6.349313 2.794068 1.350446 8 N 7.090414 4.600800 5.845516 4.737630 2.188837 9 N 9.348665 12.786536 15.666476 9.401980 11.023921 10 C 3.819914 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595658 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373025 4.137077 2.422745 2.827263 14 C 3.952127 4.149414 6.400368 2.815655 4.995524 15 C 1.750865 4.153214 7.826036 2.989774 4.285002 16 C 5.223333 1.355221 3.593832 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238441 9.935472 4.302285 5.609714 19 C 6.538955 2.339440 2.347033 4.867559 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572966 21 C 5.876634 3.473828 5.731815 4.168593 1.341998 22 C 1.713969 5.994545 10.128737 5.049537 5.792116 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602625 11.069883 5.075485 6.561581 25 C 7.021414 5.090709 6.192241 3.991888 2.086369 26 C 4.708572 8.707205 12.385314 6.452543 7.717453 27 C 4.964610 7.998736 10.972964 4.763795 6.602230 28 C 6.082430 9.971761 13.471555 7.362470 8.728371 29 C 6.284088 9.357192 12.179873 5.931400 7.756064 30 C 6.762602 10.267214 13.381586 7.142128 8.748580 31 C 8.187967 11.652184 14.628424 8.364029 9.983910 32 H 2.799622 2.381622 6.073995 3.308868 4.055259 33 H 3.260592 3.879935 7.413525 2.557237 2.075300 34 H 3.274411 2.286754 6.393146 3.354398 2.058640 35 H 4.394227 4.989212 6.953534 2.516416 5.171828 36 H 4.824113 3.972144 5.470342 3.102526 5.121577 37 H 3.893254 4.674582 7.092397 3.844133 5.910813 38 H 5.154296 4.562741 6.351209 0.976446 2.469632 39 H 6.420028 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578363 2.609984 5.840426 5.031966 41 H 8.335921 5.200134 2.599297 4.761566 5.390487 42 H 5.764204 3.041655 5.746418 4.830855 2.129372 43 H 2.451573 6.802573 11.089159 6.083430 6.594737 44 H 7.967113 6.092788 6.628304 4.585798 3.127419 45 H 4.443003 8.699243 12.642757 6.964573 7.987379 46 H 4.885013 7.359817 10.033397 3.818046 5.915208 47 H 6.789381 10.842264 14.475489 8.408976 9.652537 48 H 7.107216 9.822886 12.280797 6.081747 8.045140 6 7 8 9 10 6 N 0.000000 7 N 5.102246 0.000000 8 N 6.962406 2.256502 0.000000 9 N 7.600457 10.645733 12.752805 0.000000 10 C 3.180958 2.946543 4.380332 10.280601 0.000000 11 C 2.481331 4.441188 5.821676 10.017985 1.556831 12 C 3.540591 2.417661 3.596303 10.323286 1.549594 13 C 4.625190 3.312597 4.120132 11.713266 1.531712 14 C 3.005894 5.362753 6.863182 10.067504 2.545411 15 C 1.296058 4.891708 6.454524 8.858748 2.527378 16 C 5.493764 4.140315 4.272344 12.835257 2.571047 17 C 5.436958 3.610969 4.434616 12.073205 2.543502 18 C 1.375158 5.966424 7.766617 6.859905 4.372918 19 C 6.825800 5.033740 4.722792 14.126719 3.861158 20 C 6.779371 4.596358 4.870404 13.425551 3.838605 21 C 6.037743 2.199207 1.322319 12.288500 3.504497 22 C 2.313810 6.415873 7.923591 7.771491 4.749072 23 C 7.357190 5.201337 4.986105 14.372411 4.327629 24 C 2.446966 6.678416 8.638372 5.392421 5.468737 25 C 6.415065 1.323830 1.353053 11.766591 4.038156 26 C 3.732535 7.885332 9.764835 4.832320 6.769545 27 C 2.823293 6.441355 8.571880 4.834790 5.502008 28 C 4.867139 8.735512 10.697464 3.509377 7.859318 29 C 4.207350 7.452574 9.616719 3.511855 6.793306 30 C 5.060503 8.545295 10.632867 2.592412 7.873156 31 C 6.455621 9.673769 11.778261 1.163095 9.187886 32 H 3.327577 4.928612 5.928364 10.927303 2.141985 33 H 2.959977 2.712984 4.211601 9.343094 2.162661 34 H 3.980183 3.297977 3.919007 10.976823 2.202735 35 H 2.758117 5.284295 7.046032 9.258780 2.814123 36 H 4.037986 5.455404 6.747179 11.013831 2.760630 37 H 3.259194 6.373848 7.828246 10.150129 3.496690 38 H 3.739736 1.953635 4.042727 9.569633 1.929140 39 H 5.192915 3.525425 4.780524 11.346987 2.703412 40 H 7.570206 5.852691 5.241095 14.983370 4.725388 41 H 7.517178 5.193805 5.485487 13.818744 4.710446 42 H 6.369782 3.226828 2.152147 12.899198 3.902479 43 H 3.357138 7.250615 8.661656 7.742307 5.762666 44 H 7.132251 2.102471 2.148145 11.956890 4.873165 45 H 4.091630 8.320670 10.051190 5.636786 7.076565 46 H 2.444194 5.663657 7.849887 5.658017 4.701791 47 H 5.835127 9.702589 11.605929 3.487270 8.848391 48 H 4.841716 7.569008 9.784011 3.491765 7.113590 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371764 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822767 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396943 5.990151 5.387963 22 C 3.912727 4.484227 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483939 6.970593 5.317217 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132842 26 C 6.151603 6.644072 8.278199 6.580359 4.721849 27 C 5.190707 5.701168 6.951222 5.363704 4.109380 28 C 7.339796 7.762490 9.368954 7.652171 5.968765 29 C 6.551821 6.969500 8.214748 6.629805 5.495021 30 C 7.515408 7.907687 9.344764 7.677372 6.295498 31 C 8.888671 9.227595 10.637524 8.981037 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051481 35 H 2.160799 4.173320 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413268 2.709760 3.774832 3.728332 39 H 3.727192 3.887349 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667200 6.473932 41 H 5.610795 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701964 6.235201 5.548601 43 H 4.950110 5.345784 7.143918 5.831277 3.498589 44 H 6.420019 4.446006 4.796292 7.181278 6.979341 45 H 6.339340 6.843888 8.563869 6.879234 4.850105 46 H 4.531402 5.076837 6.085991 4.612379 3.697328 47 H 8.283448 8.680532 10.363699 8.624445 6.868947 48 H 7.015913 7.390546 8.451725 6.966298 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417147 4.103817 6.807886 4.130215 4.723705 22 C 6.633713 7.237394 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218402 9.079862 25 C 4.582539 4.099700 7.261284 5.181075 4.747028 26 C 9.092603 9.071439 2.508776 10.460329 10.444089 27 C 8.030593 7.448694 2.476563 9.331252 8.825808 28 C 10.275561 10.049377 3.777757 11.633847 11.432990 29 C 9.344930 8.606026 3.756578 10.625778 9.969510 30 C 10.392745 9.845531 4.267536 11.713215 11.222279 31 C 11.731306 11.053830 5.696823 13.035218 12.418190 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576211 5.447885 5.721538 34 H 2.914149 4.171973 4.665153 4.198053 5.169110 35 H 4.575887 3.812389 4.067587 5.600032 4.977797 36 H 3.399733 2.967746 5.339086 4.184389 3.826428 37 H 4.577053 4.602294 4.331061 5.543171 5.560888 38 H 3.984040 2.882579 4.847209 5.034263 4.194021 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084566 42 H 3.320365 4.597807 7.070781 3.958586 5.097459 43 H 7.550587 8.273167 2.218366 8.902946 9.538850 44 H 5.463948 4.625815 7.983088 5.940667 5.159618 45 H 9.235517 9.481420 2.741141 10.607369 10.829533 46 H 7.247091 6.471932 2.660819 8.502545 7.838280 47 H 11.219614 11.088378 4.657048 12.587205 12.470976 48 H 9.670092 8.673521 4.626602 10.893242 10.000724 21 22 23 24 25 21 C 0.000000 22 C 6.829429 0.000000 23 C 4.713162 8.822862 0.000000 24 C 7.815458 2.537919 9.737219 0.000000 25 C 2.086972 7.640469 5.231007 7.968325 0.000000 26 C 8.917534 3.035366 11.051380 1.402877 9.143482 27 C 7.919645 3.766436 9.657662 1.403077 7.714494 28 C 9.954400 4.416508 12.138668 2.424502 9.966855 29 C 9.068094 4.950282 10.879327 2.424609 8.669224 30 C 10.025650 5.215754 12.064660 2.800012 9.754423 31 C 11.255650 6.621429 13.323850 4.229328 10.833250 32 H 4.794826 4.236005 4.840827 5.688540 5.922405 33 H 3.252650 3.763323 6.105228 4.577667 3.887588 34 H 2.649063 4.456841 5.153439 5.924504 4.131686 35 H 6.297635 4.863582 5.741087 4.854747 6.446501 36 H 5.964918 5.804038 4.338235 6.371786 6.410814 37 H 6.875216 4.702629 5.954684 5.379267 7.495093 38 H 3.676756 5.578002 5.087418 5.513404 3.139378 39 H 4.575442 7.201776 3.376996 7.304221 4.136880 40 H 4.611765 8.511836 2.163332 9.949846 5.906651 41 H 5.541814 9.383765 2.145451 9.744812 5.234350 42 H 1.080808 6.889369 4.799788 8.197955 3.146937 43 H 7.558628 1.081069 9.793958 2.946647 8.433478 44 H 3.131877 8.475289 5.779015 8.553489 1.081059 45 H 9.109941 2.745806 11.316193 2.163446 9.561128 46 H 7.254067 4.022266 8.733379 2.146481 6.938855 47 H 10.842971 5.084528 13.140595 3.409980 10.914706 48 H 9.361511 5.891438 11.013601 3.410166 8.730229 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812781 6.127526 8.077198 7.505797 8.383891 33 H 5.690308 4.832199 6.773161 6.067616 6.938392 34 H 6.973436 6.357893 8.186573 7.667417 8.495846 35 H 6.174804 4.652536 7.111895 5.832405 6.968711 36 H 7.656771 6.333038 8.709105 7.565823 8.673106 37 H 6.516044 5.584920 7.613699 6.829632 7.754285 38 H 6.856319 5.120986 7.694554 6.191356 7.408908 39 H 8.699058 6.870087 9.567970 7.933641 9.231419 40 H 11.135133 10.169970 12.358013 11.492374 12.525596 41 H 11.131712 9.360056 12.045603 10.422531 11.726639 42 H 9.235055 8.464909 10.355016 9.672264 10.556917 43 H 2.934249 4.309067 4.265955 5.311103 5.296443 44 H 9.730951 8.148919 10.445533 8.983917 10.106340 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250139 3.316146 0.000000 34 H 9.856615 2.587000 1.779317 0.000000 35 H 8.208813 3.061826 4.260695 4.715315 0.000000 36 H 9.947948 2.505960 4.735146 4.531408 1.776323 37 H 9.061607 2.488038 4.899694 4.856964 1.774671 38 H 8.570442 4.032744 2.550152 3.470676 3.470066 39 H 10.370782 4.283730 4.506146 4.628509 3.475041 40 H 13.874472 4.519463 6.127198 4.670324 6.485317 41 H 12.857263 5.782256 6.574380 6.174249 5.530608 42 H 11.835423 4.719743 3.649635 2.548350 6.702734 43 H 6.631410 5.175814 4.582208 5.222792 5.926081 44 H 11.089792 6.855887 4.776307 5.183149 7.044046 45 H 4.584500 6.847604 5.920704 7.007357 6.632530 46 H 4.601719 5.549496 4.321302 5.839611 3.811118 47 H 2.670963 8.961079 7.676629 9.038009 8.127308 48 H 2.672963 8.032904 6.545591 8.189656 6.060262 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812267 0.000000 39 H 3.088297 4.639655 2.414608 0.000000 40 H 5.007026 6.211944 6.009322 4.953640 0.000000 41 H 4.482188 6.253614 4.750750 2.505188 4.301125 42 H 6.199945 7.012996 4.499764 5.237895 4.202583 43 H 6.851014 5.680483 6.555428 8.257255 9.353651 44 H 7.085196 8.241496 3.659495 4.497563 6.696777 45 H 7.966022 6.713526 7.401186 9.220216 11.194671 46 H 5.503673 4.984918 4.189139 5.838895 9.392133 47 H 9.694881 8.521759 8.734317 10.631878 13.275107 48 H 7.813000 7.251685 6.267122 7.895849 11.816506 41 42 43 44 45 41 H 0.000000 42 H 6.004481 0.000000 43 H 10.426352 7.552413 0.000000 44 H 5.442951 4.163520 9.270925 0.000000 45 H 11.588509 9.305970 2.292158 10.230891 0.000000 46 H 8.328692 7.862790 4.770701 7.345284 4.296478 47 H 13.103763 11.198907 4.726708 11.402250 2.462742 48 H 10.348070 10.056312 6.330309 8.923080 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991750113 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448266325 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1511 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2626 2175. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000217 -0.000000586 -0.000000488 2 9 0.000000196 -0.000000214 0.000000302 3 9 -0.000000275 0.000000891 0.000000772 4 8 -0.000000159 0.000000396 0.000000139 5 7 0.000000368 -0.000000068 0.000000775 6 7 0.000000015 -0.000000157 -0.000000451 7 7 0.000000034 0.000000117 0.000001018 8 7 0.000000238 0.000000138 0.000001285 9 7 -0.000000172 -0.000000229 -0.000000983 10 6 -0.000000005 0.000000194 0.000000232 11 6 0.000000010 -0.000000120 -0.000000285 12 6 0.000000220 -0.000000142 0.000000413 13 6 -0.000000061 0.000000312 0.000000360 14 6 -0.000000359 0.000000297 -0.000000509 15 6 -0.000000005 -0.000000381 -0.000000450 16 6 0.000000025 0.000000152 0.000000407 17 6 -0.000000307 0.000000719 0.000000359 18 6 0.000000121 -0.000000422 -0.000000521 19 6 -0.000000117 0.000000341 0.000000446 20 6 -0.000000360 0.000000900 0.000000606 21 6 0.000000511 -0.000000154 0.000001166 22 6 0.000000285 -0.000000949 -0.000000786 23 6 -0.000000121 0.000000726 0.000000681 24 6 -0.000000038 -0.000000426 -0.000000746 25 6 0.000000372 0.000000374 0.000001459 26 6 0.000000171 -0.000000728 -0.000000924 27 6 -0.000000072 -0.000000063 -0.000000564 28 6 0.000000085 -0.000000680 -0.000000986 29 6 -0.000000234 -0.000000044 -0.000000626 30 6 -0.000000119 -0.000000360 -0.000000814 31 6 -0.000000072 -0.000000203 -0.000000883 32 1 -0.000000008 -0.000000180 -0.000000276 33 1 0.000000215 -0.000000292 0.000000325 34 1 0.000000321 -0.000000412 0.000000374 35 1 -0.000000368 0.000000450 -0.000000556 36 1 -0.000000395 0.000000472 -0.000000444 37 1 -0.000000334 0.000000168 -0.000000862 38 1 -0.000000057 0.000000397 0.000000468 39 1 -0.000000344 0.000000854 0.000000415 40 1 0.000000076 0.000000188 0.000000579 41 1 -0.000000445 0.000001200 0.000000699 42 1 0.000000440 -0.000000343 0.000001143 43 1 0.000000396 -0.000001110 -0.000000776 44 1 0.000000144 0.000000518 0.000001576 45 1 0.000000259 -0.000001026 -0.000000981 46 1 -0.000000167 0.000000137 -0.000000434 47 1 0.000000159 -0.000000897 -0.000001109 48 1 -0.000000285 0.000000242 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001576 RMS 0.000000543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000036 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -4.55D-13 DEPred=-1.59D-11 R= 2.86D-02 Trust test= 2.86D-02 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-3.00380405D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86159 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75877 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 -0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92454 -0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01168 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00001 0.00001 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00001 -0.00001 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95825 0.00000 0.00000 0.00005 0.00005 -2.95819 D90 0.18620 0.00000 0.00000 0.00005 0.00005 0.18625 D91 0.20051 0.00000 0.00000 0.00005 0.00005 0.20056 D92 -2.93823 0.00000 0.00000 0.00005 0.00005 -2.93818 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.358574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666339 2.622487 2 9 0 -3.555398 -0.966404 1.769299 3 9 0 -6.962339 -0.892112 -1.447328 4 8 0 -0.771058 0.250099 -1.225938 5 7 0 -2.107286 1.983597 0.748218 6 7 0 1.548476 -1.080828 0.259658 7 7 0 -1.831396 2.689220 -0.369676 8 7 0 -3.692634 3.487778 0.625263 9 7 0 8.589015 0.983235 -1.724630 10 6 0 -1.492579 -0.226755 -0.115883 11 6 0 -0.878226 -1.597557 0.293016 12 6 0 -1.353531 0.788754 1.046290 13 6 0 -2.971504 -0.419545 -0.464815 14 6 0 -0.803507 -2.546906 -0.904041 15 6 0 0.481440 -1.427268 0.908642 16 6 0 -3.932298 -0.775420 0.481628 17 6 0 -3.422678 -0.232985 -1.772409 18 6 0 2.645159 -0.978010 1.082928 19 6 0 -5.275447 -0.939931 0.183830 20 6 0 -4.760322 -0.388436 -2.123519 21 6 0 -3.225105 2.461884 1.316267 22 6 0 2.398285 -1.257583 2.404488 23 6 0 -5.667545 -0.739283 -1.133401 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810309 3.580030 -0.396376 26 6 0 5.129169 -0.655886 1.223940 27 6 0 3.962944 -0.088707 -0.816005 28 6 0 6.328592 -0.255247 0.657046 29 6 0 5.157630 0.313155 -1.393412 30 6 0 6.348404 0.233663 -0.657669 31 6 0 7.583533 0.646740 -1.246544 32 1 0 -1.543337 -2.020636 1.053526 33 1 0 -0.298603 1.051323 1.156140 34 1 0 -1.723738 0.385135 1.987495 35 1 0 -0.125570 -2.143527 -1.657491 36 1 0 -1.792203 -2.676845 -1.352153 37 1 0 -0.433343 -3.525592 -0.587618 38 1 0 -0.968632 1.203499 -1.299705 39 1 0 -2.689897 0.035162 -2.525502 40 1 0 -5.988764 -1.212163 0.953034 41 1 0 -5.102125 -0.241733 -3.142308 42 1 0 -3.647407 2.040628 2.217572 43 1 0 3.080206 -1.234540 3.243037 44 1 0 -2.879186 4.322341 -1.179268 45 1 0 5.130938 -1.048453 2.236091 46 1 0 3.033755 -0.030991 -1.373108 47 1 0 7.253819 -0.322681 1.220347 48 1 0 5.177836 0.690853 -2.410765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559713 4.266599 6.299652 0.000000 5 N 4.998819 3.441241 6.054887 2.947509 0.000000 6 N 2.562494 5.323686 8.682360 3.059183 4.795204 7 N 5.880287 4.572852 6.349318 2.794067 1.350446 8 N 7.090417 4.600802 5.845514 4.737627 2.188837 9 N 9.348663 12.786532 15.666475 9.401977 11.023908 10 C 3.819915 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595659 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952127 4.149413 6.400368 2.815655 4.995524 15 C 1.750866 4.153214 7.826036 2.989774 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318722 17 C 6.226160 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238441 9.935471 4.302285 5.609713 19 C 6.538955 2.339440 2.347033 4.867560 4.347734 20 C 7.382439 4.115813 2.357923 4.138551 4.572966 21 C 5.876637 3.473829 5.731811 4.168590 1.341998 22 C 1.713969 5.994547 10.128738 5.049539 5.792120 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602624 11.069882 5.075484 6.561578 25 C 7.021414 5.090713 6.192246 3.991886 2.086369 26 C 4.708572 8.707212 12.385315 6.452550 7.717478 27 C 4.964607 7.998726 10.972959 4.763782 6.602191 28 C 6.082429 9.971766 13.471557 7.362476 8.728389 29 C 6.284085 9.357182 12.179869 5.931389 7.756027 30 C 6.762600 10.267211 13.381585 7.142125 8.748570 31 C 8.187965 11.652181 14.628423 8.364027 9.983898 32 H 2.799622 2.381622 6.073995 3.308868 4.055260 33 H 3.260593 3.879935 7.413525 2.557238 2.075299 34 H 3.274413 2.286754 6.393145 3.354398 2.058640 35 H 4.394227 4.989211 6.953533 2.516414 5.171826 36 H 4.824113 3.972144 5.470341 3.102526 5.121577 37 H 3.893254 4.674583 7.092397 3.844132 5.910813 38 H 5.154295 4.562742 6.351212 0.976446 2.469630 39 H 6.420029 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031968 41 H 8.335922 5.200134 2.599296 4.761566 5.390487 42 H 5.764209 3.041653 5.746410 4.830852 2.129372 43 H 2.451574 6.802576 11.089161 6.083431 6.594741 44 H 7.967113 6.092793 6.628311 4.585796 3.127419 45 H 4.443004 8.699255 12.642759 6.964585 7.987426 46 H 4.885010 7.359799 10.033390 3.818019 5.915140 47 H 6.789381 10.842273 14.475493 8.408986 9.652570 48 H 7.107213 9.822871 12.280791 6.081729 8.045083 6 7 8 9 10 6 N 0.000000 7 N 5.102240 0.000000 8 N 6.962403 2.256502 0.000000 9 N 7.600458 10.645716 12.752789 0.000000 10 C 3.180956 2.946543 4.380330 10.280598 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540589 2.417661 3.596303 10.323278 1.549594 13 C 4.625189 3.312600 4.120130 11.713263 1.531712 14 C 3.005895 5.362753 6.863179 10.067510 2.545410 15 C 1.296058 4.891706 6.454524 8.858748 2.527377 16 C 5.493763 4.140318 4.272344 12.835254 2.571047 17 C 5.436957 3.610972 4.434611 12.073204 2.543502 18 C 1.375158 5.966421 7.766617 6.859904 4.372917 19 C 6.825798 5.033745 4.722792 14.126716 3.861158 20 C 6.779370 4.596361 4.870400 13.425550 3.838605 21 C 6.037740 2.199207 1.322319 12.288487 3.504495 22 C 2.313810 6.415875 7.923597 7.771488 4.749074 23 C 7.357189 5.201341 4.986102 14.372409 4.327629 24 C 2.446966 6.678410 8.638369 5.392420 5.468735 25 C 6.415059 1.323830 1.353053 11.766572 4.038156 26 C 3.732531 7.885354 9.764864 4.832320 6.769551 27 C 2.823298 6.441310 8.571836 4.834790 5.501996 28 C 4.867137 8.735529 10.697486 3.509378 7.859323 29 C 4.207354 7.452530 9.616675 3.511854 6.793295 30 C 5.060503 8.545282 10.632856 2.592412 7.873153 31 C 6.455622 9.673754 11.778246 1.163095 9.187883 32 H 3.327578 4.928612 5.928364 10.927304 2.141985 33 H 2.959974 2.712983 4.211601 9.343085 2.162661 34 H 3.980182 3.297977 3.919007 10.976816 2.202735 35 H 2.758118 5.284293 7.046027 9.258787 2.814122 36 H 4.037987 5.455405 6.747176 11.013837 2.760630 37 H 3.259195 6.373848 7.828244 10.150137 3.496690 38 H 3.739732 1.953633 4.042724 9.569624 1.929141 39 H 5.192913 3.525426 4.780518 11.346986 2.703412 40 H 7.570204 5.852696 5.241096 14.983367 4.725388 41 H 7.517177 5.193808 5.485481 13.818744 4.710446 42 H 6.369781 3.226828 2.152147 12.899188 3.902476 43 H 3.357138 7.250616 8.661662 7.742300 5.762668 44 H 7.132245 2.102471 2.148144 11.956868 4.873165 45 H 4.091622 8.320716 10.051247 5.636787 7.076577 46 H 2.444204 5.663578 7.849810 5.658016 4.701769 47 H 5.835123 9.702621 11.605971 3.487271 8.848401 48 H 4.841722 7.568940 9.783940 3.491764 7.113573 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482001 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371765 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396940 5.990149 5.387963 22 C 3.912727 4.484231 6.145718 4.781234 2.437344 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920590 5.483938 6.970592 5.317218 3.576232 25 C 5.569167 3.463338 4.003408 6.467173 6.132840 26 C 6.151599 6.644091 8.278204 6.580343 4.721846 27 C 5.190712 5.701140 6.951213 5.363726 4.109382 28 C 7.339792 7.762505 9.368958 7.652159 5.968762 29 C 6.551826 6.969474 8.214741 6.629826 5.495023 30 C 7.515408 7.907681 9.344762 7.677376 6.295498 31 C 8.888672 9.227588 10.637522 8.981043 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741755 1.088957 2.866750 4.219558 3.051482 35 H 2.160799 4.173319 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774832 3.728330 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473931 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863731 3.701959 6.235199 5.548602 43 H 4.950111 5.345788 7.143920 5.831277 3.498589 44 H 6.420019 4.446006 4.796295 7.181277 6.979339 45 H 6.339330 6.843924 8.563877 6.879202 4.850097 46 H 4.531412 5.076785 6.085976 4.612422 3.697334 47 H 8.283442 8.680557 10.363706 8.624425 6.868944 48 H 7.015921 7.390506 8.451713 6.966331 6.128706 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417145 4.103812 6.807887 4.130213 4.723700 22 C 6.633714 7.237395 1.373183 7.994898 8.514924 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865155 7.703644 1.467805 9.218401 9.079861 25 C 4.582543 4.099701 7.261281 5.181080 4.747031 26 C 9.092607 9.071442 2.508775 10.460332 10.444091 27 C 8.030584 7.448688 2.476563 9.331245 8.825803 28 C 10.275565 10.049380 3.777756 11.633850 11.432992 29 C 9.344922 8.606021 3.756578 10.625771 9.969506 30 C 10.392743 9.845530 4.267535 11.713214 11.222278 31 C 11.731304 11.053829 5.696823 13.035216 12.418189 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576212 5.447885 5.721538 34 H 2.914148 4.171972 4.665155 4.198052 5.169109 35 H 4.575886 3.812388 4.067587 5.600031 4.977796 36 H 3.399732 2.967747 5.339086 4.184389 3.826428 37 H 4.577054 4.602295 4.331059 5.543171 5.560888 38 H 3.984042 2.882582 4.847206 5.034265 4.194024 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320360 4.597800 7.070784 3.958580 5.097451 43 H 7.550589 8.273169 2.218366 8.902948 9.538852 44 H 5.463953 4.625817 7.983084 5.940674 5.159622 45 H 9.235526 9.481424 2.741139 10.607375 10.829535 46 H 7.247076 6.471922 2.660820 8.502533 7.838272 47 H 11.219621 11.088383 4.657047 12.587211 12.470980 48 H 9.670080 8.673513 4.626602 10.893232 10.000718 21 22 23 24 25 21 C 0.000000 22 C 6.829435 0.000000 23 C 4.713158 8.822864 0.000000 24 C 7.815457 2.537918 9.737218 0.000000 25 C 2.086972 7.640471 5.231011 7.968319 0.000000 26 C 8.917562 3.035368 11.051383 1.402877 9.143507 27 C 7.919606 3.766431 9.657656 1.403077 7.714447 28 C 9.954422 4.416508 12.138670 2.424502 9.966874 29 C 9.068056 4.950278 10.879322 2.424609 8.669176 30 C 10.025641 5.215751 12.064659 2.800011 9.754408 31 C 11.255639 6.621426 13.323848 4.229327 10.833233 32 H 4.794827 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763327 6.105228 4.577665 3.887587 34 H 2.649064 4.456847 5.153438 5.924504 4.131686 35 H 6.297632 4.863581 5.741086 4.854749 6.446498 36 H 5.964915 5.804037 4.338235 6.371787 6.410814 37 H 6.875215 4.702626 5.954684 5.379267 7.495092 38 H 3.676753 5.578002 5.087421 5.513399 3.139376 39 H 4.575436 7.201777 3.376996 7.304220 4.136879 40 H 4.611764 8.511837 2.163332 9.949845 5.906657 41 H 5.541808 9.383766 2.145451 9.744811 5.234352 42 H 1.080808 6.889378 4.799780 8.197956 3.146937 43 H 7.558634 1.081069 9.793960 2.946644 8.433480 44 H 3.131877 8.475291 5.779021 8.553481 1.081059 45 H 9.109994 2.745812 11.316196 2.163445 9.561179 46 H 7.253998 4.022261 8.733370 2.146481 6.938772 47 H 10.843010 5.084529 13.140599 3.409980 10.914744 48 H 9.361450 5.891432 11.013594 3.410165 8.730153 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127531 8.077195 7.505801 8.383892 33 H 5.690331 4.832164 6.773178 6.067585 6.938385 34 H 6.973455 6.357869 8.186587 7.667395 8.495841 35 H 6.174788 4.652562 7.111884 5.832428 6.968717 36 H 7.656757 6.333059 8.709095 7.565843 8.673111 37 H 6.516019 5.584952 7.613680 6.829661 7.754290 38 H 6.856331 5.120958 7.694563 6.191331 7.408901 39 H 8.699061 6.870082 9.567973 7.933636 9.231419 40 H 11.135136 10.169963 12.358016 11.492367 12.525593 41 H 11.131713 9.360053 12.045604 10.422529 11.726639 42 H 9.235084 8.464875 10.355039 9.672230 10.556911 43 H 2.934253 4.309058 4.265955 5.311093 5.296437 44 H 9.730976 8.148868 10.445551 8.983865 10.106323 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250130 3.316146 0.000000 34 H 9.856609 2.587001 1.779317 0.000000 35 H 8.208820 3.061827 4.260695 4.715315 0.000000 36 H 9.947954 2.505960 4.735146 4.531408 1.776324 37 H 9.061614 2.488039 4.899694 4.856965 1.774671 38 H 8.570433 4.032745 2.550151 3.470676 3.470064 39 H 10.370782 4.283730 4.506146 4.628508 3.475039 40 H 13.874469 4.519463 6.127197 4.670322 6.485316 41 H 12.857264 5.782256 6.574380 6.174248 5.530606 42 H 11.835414 4.719743 3.649637 2.548351 6.702731 43 H 6.631403 5.175815 4.582212 5.222798 5.926080 44 H 11.089772 6.855889 4.776305 5.183149 7.044043 45 H 4.584501 6.847594 5.920749 7.007393 6.632499 46 H 4.601719 5.549505 4.321239 5.839567 3.811169 47 H 2.670963 8.961074 7.676659 9.038034 8.127288 48 H 2.672963 8.032911 6.545543 8.189620 6.060300 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088298 4.639655 2.414610 0.000000 40 H 5.007025 6.211945 6.009324 4.953640 0.000000 41 H 4.482188 6.253614 4.750753 2.505188 4.301126 42 H 6.199941 7.012995 4.499762 5.237888 4.202578 43 H 6.851013 5.680481 6.555428 8.257256 9.353653 44 H 7.085197 8.241495 3.659494 4.497563 6.696784 45 H 7.965992 6.713477 7.401209 9.220219 11.194677 46 H 5.503712 4.984977 4.189087 5.838885 9.392121 47 H 9.694862 8.521728 8.734334 10.631883 13.275113 48 H 7.813033 7.251731 6.267083 7.895842 11.816495 41 42 43 44 45 41 H 0.000000 42 H 6.004473 0.000000 43 H 10.426353 7.552423 0.000000 44 H 5.442955 4.163520 9.270926 0.000000 45 H 11.588509 9.306024 2.292175 10.230942 0.000000 46 H 8.328687 7.862729 4.770689 7.345198 4.296478 47 H 13.103766 11.198947 4.726712 11.402288 2.462743 48 H 10.348067 10.056257 6.330297 8.922998 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4994604035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4451119932 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2438 926. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1459 484. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000348 -0.000001020 -0.000000584 2 9 0.000000192 -0.000000206 0.000000252 3 9 -0.000000258 0.000000898 0.000000792 4 8 -0.000000146 0.000000344 0.000000243 5 7 0.000000115 -0.000000009 0.000000893 6 7 -0.000000083 -0.000000285 -0.000000562 7 7 0.000000354 0.000000375 0.000000980 8 7 0.000000544 0.000000098 0.000001716 9 7 -0.000000165 -0.000000194 -0.000000939 10 6 -0.000000040 0.000000073 0.000000097 11 6 -0.000000146 0.000000056 -0.000000281 12 6 0.000000224 -0.000000216 0.000000423 13 6 -0.000000109 0.000000355 0.000000296 14 6 -0.000000264 0.000000280 -0.000000559 15 6 0.000000068 -0.000000110 -0.000000396 16 6 0.000000033 0.000000164 0.000000332 17 6 -0.000000214 0.000000704 0.000000539 18 6 0.000000058 -0.000000607 -0.000000716 19 6 0.000000038 0.000000335 0.000000601 20 6 -0.000000279 0.000000913 0.000000595 21 6 0.000000239 -0.000000098 0.000001093 22 6 0.000000217 -0.000000643 -0.000000508 23 6 -0.000000293 0.000000705 0.000000589 24 6 0.000000138 -0.000000468 -0.000000652 25 6 0.000000033 0.000000144 0.000001208 26 6 0.000000106 -0.000000713 -0.000000865 27 6 -0.000000159 -0.000000136 -0.000000593 28 6 0.000000079 -0.000000656 -0.000000936 29 6 -0.000000096 -0.000000020 -0.000000675 30 6 -0.000000017 -0.000000285 -0.000000857 31 6 -0.000000141 -0.000000301 -0.000000939 32 1 0.000000027 -0.000000171 -0.000000311 33 1 0.000000293 -0.000000294 0.000000345 34 1 0.000000329 -0.000000396 0.000000356 35 1 -0.000000412 0.000000418 -0.000000506 36 1 -0.000000375 0.000000488 -0.000000419 37 1 -0.000000346 0.000000181 -0.000000842 38 1 -0.000000114 0.000000408 0.000000470 39 1 -0.000000360 0.000000856 0.000000414 40 1 0.000000036 0.000000189 0.000000542 41 1 -0.000000471 0.000001201 0.000000675 42 1 0.000000534 -0.000000301 0.000001004 43 1 0.000000365 -0.000001084 -0.000000735 44 1 0.000000196 0.000000525 0.000001548 45 1 0.000000250 -0.000000949 -0.000001026 46 1 -0.000000214 0.000000103 -0.000000429 47 1 0.000000167 -0.000000868 -0.000001118 48 1 -0.000000282 0.000000217 -0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001716 RMS 0.000000543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000042 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= -1.09D-11 DEPred=-1.36D-11 R= 8.03D-01 Trust test= 8.03D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-4.42818620D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 -0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 -0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D1 0.00526 0.00000 0.00000 0.00001 0.00001 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00001 -0.00001 -0.00481 D4 3.12487 -0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75877 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00411 -0.00000 0.00000 -0.00001 -0.00001 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 -0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00000 -0.00000 1.88658 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92455 -0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01169 -0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00001 0.00001 0.00368 D86 -3.12476 0.00000 0.00000 -0.00001 -0.00001 -3.12476 D87 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95819 -0.00000 0.00000 -0.00005 -0.00005 -2.95825 D90 0.18625 -0.00000 0.00000 -0.00005 -0.00005 0.18620 D91 0.20056 -0.00000 0.00000 -0.00005 -0.00005 0.20051 D92 -2.93818 -0.00000 0.00000 -0.00005 -0.00005 -2.93823 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.636588D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666351 2.622479 2 9 0 -3.555398 -0.966413 1.769293 3 9 0 -6.962337 -0.892106 -1.447335 4 8 0 -0.771059 0.250110 -1.225935 5 7 0 -2.107290 1.983594 0.748232 6 7 0 1.548477 -1.080829 0.259654 7 7 0 -1.831404 2.689223 -0.369659 8 7 0 -3.692638 3.487776 0.625292 9 7 0 8.589021 0.983219 -1.724636 10 6 0 -1.492579 -0.226752 -0.115883 11 6 0 -0.878226 -1.597556 0.293007 12 6 0 -1.353533 0.788751 1.046297 13 6 0 -2.971504 -0.419541 -0.464818 14 6 0 -0.803505 -2.546898 -0.904055 15 6 0 0.481441 -1.427270 0.908636 16 6 0 -3.932299 -0.775422 0.481623 17 6 0 -3.422677 -0.232974 -1.772410 18 6 0 2.645160 -0.978011 1.082925 19 6 0 -5.275447 -0.939932 0.183824 20 6 0 -4.760320 -0.388425 -2.123522 21 6 0 -3.225107 2.461878 1.316288 22 6 0 2.398283 -1.257586 2.404485 23 6 0 -5.667545 -0.739278 -1.133407 24 6 0 3.930255 -0.573915 0.500098 25 6 0 -2.810319 3.580032 -0.396351 26 6 0 5.129162 -0.655828 1.223960 27 6 0 3.962956 -0.088768 -0.816028 28 6 0 6.328586 -0.255194 0.657065 29 6 0 5.157642 0.313090 -1.393437 30 6 0 6.348408 0.233654 -0.657673 31 6 0 7.583537 0.646727 -1.246550 32 1 0 -1.543336 -2.020639 1.053515 33 1 0 -0.298605 1.051320 1.156147 34 1 0 -1.723739 0.385125 1.987499 35 1 0 -0.125567 -2.143514 -1.657502 36 1 0 -1.792200 -2.676834 -1.352169 37 1 0 -0.433342 -3.525585 -0.587637 38 1 0 -0.968636 1.203509 -1.299698 39 1 0 -2.689896 0.035177 -2.525501 40 1 0 -5.988764 -1.212169 0.953025 41 1 0 -5.102123 -0.241716 -3.142310 42 1 0 -3.647404 2.040617 2.217593 43 1 0 3.080202 -1.234549 3.243035 44 1 0 -2.879199 4.322346 -1.179239 45 1 0 5.130924 -1.048343 2.236131 46 1 0 3.033773 -0.031094 -1.373146 47 1 0 7.253805 -0.322582 1.220383 48 1 0 5.177856 0.690741 -2.410807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442748 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559713 4.266599 6.299651 0.000000 5 N 4.998820 3.441239 6.054887 2.947510 0.000000 6 N 2.562493 5.323687 8.682361 3.059186 4.795209 7 N 5.880289 4.572848 6.349313 2.794068 1.350446 8 N 7.090416 4.600801 5.845518 4.737630 2.188836 9 N 9.348665 12.786536 15.666476 9.401980 11.023923 10 C 3.819915 2.890711 5.668661 1.407197 2.451570 11 C 2.841853 3.121701 6.367328 2.394272 3.813458 12 C 3.595660 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373025 4.137077 2.422745 2.827263 14 C 3.952126 4.149414 6.400368 2.815655 4.995524 15 C 1.750865 4.153215 7.826036 2.989774 4.285003 16 C 5.223334 1.355221 3.593833 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238442 9.935472 4.302286 5.609715 19 C 6.538955 2.339440 2.347033 4.867559 4.347733 20 C 7.382439 4.115813 2.357923 4.138550 4.572966 21 C 5.876636 3.473828 5.731816 4.168593 1.341998 22 C 1.713969 5.994546 10.128737 5.049537 5.792116 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602626 11.069883 5.075486 6.561583 25 C 7.021416 5.090709 6.192240 3.991888 2.086369 26 C 4.708572 8.707206 12.385314 6.452543 7.717454 27 C 4.964610 7.998737 10.972964 4.763797 6.602233 28 C 6.082430 9.971761 13.471555 7.362470 8.728372 29 C 6.284088 9.357193 12.179873 5.931401 7.756067 30 C 6.762602 10.267215 13.381586 7.142128 8.748582 31 C 8.187968 11.652185 14.628424 8.364030 9.983912 32 H 2.799622 2.381622 6.073995 3.308868 4.055259 33 H 3.260594 3.879935 7.413525 2.557238 2.075300 34 H 3.274413 2.286754 6.393146 3.354398 2.058640 35 H 4.394226 4.989212 6.953533 2.516415 5.171828 36 H 4.824112 3.972144 5.470341 3.102526 5.121577 37 H 3.893253 4.674582 7.092396 3.844132 5.910813 38 H 5.154297 4.562741 6.351209 0.976446 2.469632 39 H 6.420029 4.494167 4.502894 2.327446 3.853970 40 H 6.955487 2.578364 2.609984 5.840426 5.031966 41 H 8.335921 5.200134 2.599297 4.761566 5.390488 42 H 5.764206 3.041655 5.746420 4.830855 2.129372 43 H 2.451573 6.802574 11.089159 6.083430 6.594737 44 H 7.967115 6.092788 6.628303 4.585798 3.127419 45 H 4.443003 8.699244 12.642757 6.964573 7.987379 46 H 4.885013 7.359818 10.033397 3.818048 5.915212 47 H 6.789381 10.842265 14.475489 8.408977 9.652537 48 H 7.107216 9.822888 12.280797 6.081748 8.045144 6 7 8 9 10 6 N 0.000000 7 N 5.102247 0.000000 8 N 6.962408 2.256502 0.000000 9 N 7.600457 10.645735 12.752808 0.000000 10 C 3.180959 2.946543 4.380333 10.280602 0.000000 11 C 2.481331 4.441188 5.821677 10.017985 1.556832 12 C 3.540593 2.417661 3.596303 10.323287 1.549594 13 C 4.625191 3.312597 4.120133 11.713266 1.531712 14 C 3.005893 5.362753 6.863182 10.067503 2.545410 15 C 1.296058 4.891708 6.454525 8.858748 2.527378 16 C 5.493764 4.140315 4.272345 12.835257 2.571047 17 C 5.436959 3.610969 4.434618 12.073206 2.543502 18 C 1.375158 5.966426 7.766618 6.859905 4.372918 19 C 6.825800 5.033740 4.722793 14.126719 3.861158 20 C 6.779371 4.596358 4.870406 13.425551 3.838605 21 C 6.037744 2.199207 1.322319 12.288502 3.504497 22 C 2.313810 6.415874 7.923592 7.771491 4.749072 23 C 7.357190 5.201337 4.986107 14.372411 4.327629 24 C 2.446966 6.678418 8.638374 5.392421 5.468737 25 C 6.415066 1.323830 1.353053 11.766594 4.038156 26 C 3.732535 7.885333 9.764835 4.832320 6.769545 27 C 2.823293 6.441358 8.571883 4.834790 5.502009 28 C 4.867139 8.735513 10.697465 3.509377 7.859318 29 C 4.207350 7.452577 9.616723 3.511855 6.793307 30 C 5.060503 8.545297 10.632869 2.592412 7.873156 31 C 6.455621 9.673771 11.778263 1.163095 9.187887 32 H 3.327577 4.928612 5.928365 10.927303 2.141985 33 H 2.959979 2.712984 4.211601 9.343096 2.162661 34 H 3.980184 3.297977 3.919007 10.976824 2.202735 35 H 2.758117 5.284295 7.046032 9.258779 2.814123 36 H 4.037985 5.455404 6.747179 11.013830 2.760630 37 H 3.259193 6.373848 7.828246 10.150128 3.496690 38 H 3.739737 1.953635 4.042727 9.569634 1.929140 39 H 5.192915 3.525426 4.780526 11.346987 2.703412 40 H 7.570206 5.852691 5.241096 14.983371 4.725388 41 H 7.517177 5.193805 5.485489 13.818744 4.710446 42 H 6.369783 3.226828 2.152147 12.899200 3.902479 43 H 3.357138 7.250615 8.661656 7.742308 5.762666 44 H 7.132253 2.102471 2.148145 11.956893 4.873165 45 H 4.091631 8.320670 10.051190 5.636786 7.076565 46 H 2.444193 5.663662 7.849892 5.658017 4.701793 47 H 5.835127 9.702589 11.605929 3.487270 8.848391 48 H 4.841715 7.569012 9.784016 3.491765 7.113591 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880422 3.850288 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853256 4.482002 17 C 3.549967 3.642854 1.395766 3.601159 4.884311 18 C 3.663612 4.371765 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822767 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799371 2.524884 3.396944 5.990151 5.387964 22 C 3.912727 4.484227 6.145717 4.781235 2.437343 23 C 5.070392 5.069189 2.796047 5.194129 6.515619 24 C 4.920591 5.483941 6.970593 5.317216 3.576232 25 C 5.569167 3.463338 4.003405 6.467174 6.132842 26 C 6.151604 6.644073 8.278200 6.580359 4.721849 27 C 5.190707 5.701171 6.951223 5.363702 4.109379 28 C 7.339796 7.762491 9.368954 7.652171 5.968765 29 C 6.551821 6.969502 8.214749 6.629804 5.495020 30 C 7.515408 7.907689 9.344764 7.677371 6.295498 31 C 8.888671 9.227597 10.637524 8.981037 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610200 34 H 2.741754 1.088957 2.866751 4.219558 3.051481 35 H 2.160799 4.173320 3.534676 1.090872 2.732494 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413268 2.709760 3.774832 3.728332 39 H 3.727192 3.887349 2.128965 3.585341 4.897900 40 H 5.167374 5.049529 3.426718 5.667200 6.473932 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960714 2.863730 3.701965 6.235202 5.548601 43 H 4.950110 5.345784 7.143918 5.831277 3.498589 44 H 6.420019 4.446006 4.796292 7.181277 6.979342 45 H 6.339341 6.843888 8.563869 6.879235 4.850105 46 H 4.531402 5.076840 6.085992 4.612377 3.697328 47 H 8.283448 8.680532 10.363699 8.624446 6.868947 48 H 7.015913 7.390549 8.451726 6.966296 6.128701 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417148 4.103818 6.807887 4.130216 4.723706 22 C 6.633713 7.237394 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218403 9.079862 25 C 4.582538 4.099700 7.261286 5.181075 4.747028 26 C 9.092603 9.071439 2.508776 10.460329 10.444089 27 C 8.030594 7.448694 2.476563 9.331253 8.825808 28 C 10.275562 10.049377 3.777757 11.633847 11.432990 29 C 9.344931 8.606026 3.756578 10.625778 9.969510 30 C 10.392745 9.845531 4.267536 11.713216 11.222279 31 C 11.731307 11.053830 5.696824 13.035219 12.418190 32 H 2.754046 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576213 5.447885 5.721538 34 H 2.914150 4.171973 4.665155 4.198053 5.169110 35 H 4.575887 3.812388 4.067586 5.600032 4.977796 36 H 3.399733 2.967745 5.339086 4.184389 3.826427 37 H 4.577053 4.602294 4.331060 5.543171 5.560887 38 H 3.984039 2.882579 4.847210 5.034262 4.194021 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084566 42 H 3.320366 4.597809 7.070782 3.958588 5.097461 43 H 7.550587 8.273167 2.218367 8.902946 9.538850 44 H 5.463948 4.625815 7.983089 5.940667 5.159618 45 H 9.235517 9.481420 2.741141 10.607369 10.829533 46 H 7.247092 6.471933 2.660819 8.502545 7.838280 47 H 11.219614 11.088378 4.657048 12.587205 12.470976 48 H 9.670093 8.673521 4.626602 10.893243 10.000724 21 22 23 24 25 21 C 0.000000 22 C 6.829429 0.000000 23 C 4.713163 8.822863 0.000000 24 C 7.815460 2.537919 9.737219 0.000000 25 C 2.086972 7.640469 5.231006 7.968327 0.000000 26 C 8.917535 3.035366 11.051381 1.402877 9.143483 27 C 7.919648 3.766436 9.657662 1.403077 7.714498 28 C 9.954401 4.416508 12.138668 2.424502 9.966856 29 C 9.068097 4.950283 10.879327 2.424609 8.669227 30 C 10.025652 5.215755 12.064660 2.800012 9.754425 31 C 11.255652 6.621429 13.323850 4.229328 10.833253 32 H 4.794827 4.236005 4.840827 5.688540 5.922405 33 H 3.252650 3.763323 6.105228 4.577668 3.887588 34 H 2.649063 4.456842 5.153439 5.924505 4.131686 35 H 6.297636 4.863582 5.741086 4.854747 6.446501 36 H 5.964918 5.804038 4.338234 6.371786 6.410813 37 H 6.875217 4.702629 5.954683 5.379266 7.495093 38 H 3.676756 5.578002 5.087417 5.513405 3.139378 39 H 4.575443 7.201775 3.376996 7.304221 4.136880 40 H 4.611766 8.511837 2.163332 9.949847 5.906651 41 H 5.541815 9.383764 2.145451 9.744812 5.234350 42 H 1.080808 6.889369 4.799790 8.197956 3.146937 43 H 7.558628 1.081069 9.793958 2.946648 8.433479 44 H 3.131877 8.475290 5.779015 8.553491 1.081059 45 H 9.109940 2.745806 11.316193 2.163446 9.561127 46 H 7.254071 4.022267 8.733380 2.146481 6.938860 47 H 10.842971 5.084528 13.140595 3.409980 10.914707 48 H 9.361515 5.891438 11.013601 3.410166 8.730234 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812782 6.127526 8.077198 7.505797 8.383891 33 H 5.690308 4.832202 6.773162 6.067619 6.938393 34 H 6.973437 6.357895 8.186574 7.667419 8.495848 35 H 6.174804 4.652534 7.111895 5.832403 6.968711 36 H 7.656772 6.333037 8.709106 7.565821 8.673106 37 H 6.516044 5.584918 7.613699 6.829630 7.754284 38 H 6.856320 5.120988 7.694555 6.191359 7.408910 39 H 8.699058 6.870087 9.567970 7.933641 9.231419 40 H 11.135133 10.169971 12.358014 11.492375 12.525596 41 H 11.131712 9.360056 12.045603 10.422531 11.726639 42 H 9.235055 8.464911 10.355017 9.672266 10.556919 43 H 2.934249 4.309068 4.265955 5.311103 5.296444 44 H 9.730952 8.148922 10.445534 8.983921 10.106343 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250140 3.316146 0.000000 34 H 9.856617 2.587001 1.779317 0.000000 35 H 8.208813 3.061826 4.260696 4.715315 0.000000 36 H 9.947947 2.505960 4.735146 4.531408 1.776323 37 H 9.061606 2.488038 4.899694 4.856965 1.774671 38 H 8.570443 4.032744 2.550153 3.470677 3.470065 39 H 10.370782 4.283730 4.506146 4.628509 3.475040 40 H 13.874472 4.519463 6.127198 4.670324 6.485317 41 H 12.857263 5.782256 6.574380 6.174250 5.530606 42 H 11.835424 4.719744 3.649635 2.548350 6.702735 43 H 6.631410 5.175814 4.582209 5.222793 5.926081 44 H 11.089795 6.855887 4.776307 5.183149 7.044045 45 H 4.584500 6.847605 5.920704 7.007356 6.632531 46 H 4.601719 5.549496 4.321306 5.839614 3.811116 47 H 2.670963 8.961079 7.676629 9.038009 8.127308 48 H 2.672964 8.032903 6.545594 8.189658 6.060260 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967124 4.812266 0.000000 39 H 3.088296 4.639654 2.414607 0.000000 40 H 5.007026 6.211944 6.009322 4.953640 0.000000 41 H 4.482187 6.253613 4.750749 2.505188 4.301125 42 H 6.199946 7.012997 4.499765 5.237896 4.202585 43 H 6.851014 5.680483 6.555429 8.257254 9.353652 44 H 7.085195 8.241495 3.659495 4.497563 6.696776 45 H 7.966023 6.713527 7.401186 9.220216 11.194671 46 H 5.503671 4.984915 4.189143 5.838895 9.392134 47 H 9.694882 8.521760 8.734318 10.631878 13.275108 48 H 7.812999 7.251682 6.267125 7.895849 11.816507 41 42 43 44 45 41 H 0.000000 42 H 6.004483 0.000000 43 H 10.426352 7.552413 0.000000 44 H 5.442951 4.163520 9.270925 0.000000 45 H 11.588509 9.305969 2.292158 10.230891 0.000000 46 H 8.328692 7.862794 4.770701 7.345289 4.296478 47 H 13.103763 11.198907 4.726708 11.402251 2.462742 48 H 10.348070 10.056315 6.330310 8.923085 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4990331216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4446847517 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1511 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2975. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2823 2628. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000127 -0.000000360 -0.000000466 2 9 0.000000193 -0.000000212 0.000000272 3 9 -0.000000277 0.000000892 0.000000770 4 8 -0.000000126 0.000000389 0.000000142 5 7 0.000000453 -0.000000126 0.000000837 6 7 -0.000000003 -0.000000038 -0.000000399 7 7 -0.000000086 0.000000005 0.000000909 8 7 0.000000141 0.000000017 0.000001119 9 7 -0.000000162 -0.000000224 -0.000000987 10 6 -0.000000010 0.000000186 0.000000249 11 6 0.000000018 -0.000000102 -0.000000268 12 6 0.000000236 -0.000000187 0.000000409 13 6 -0.000000078 0.000000314 0.000000392 14 6 -0.000000363 0.000000287 -0.000000528 15 6 0.000000020 -0.000000595 -0.000000485 16 6 0.000000009 0.000000154 0.000000436 17 6 -0.000000308 0.000000723 0.000000351 18 6 0.000000127 -0.000000338 -0.000000538 19 6 -0.000000096 0.000000342 0.000000454 20 6 -0.000000377 0.000000901 0.000000592 21 6 0.000000548 -0.000000061 0.000001166 22 6 0.000000337 -0.000001121 -0.000000837 23 6 -0.000000122 0.000000719 0.000000697 24 6 -0.000000067 -0.000000400 -0.000000753 25 6 0.000000457 0.000000595 0.000001636 26 6 0.000000164 -0.000000738 -0.000000930 27 6 -0.000000065 -0.000000056 -0.000000560 28 6 0.000000101 -0.000000664 -0.000000998 29 6 -0.000000232 -0.000000059 -0.000000615 30 6 -0.000000117 -0.000000355 -0.000000819 31 6 -0.000000098 -0.000000214 -0.000000871 32 1 -0.000000008 -0.000000165 -0.000000277 33 1 0.000000229 -0.000000296 0.000000326 34 1 0.000000324 -0.000000418 0.000000370 35 1 -0.000000368 0.000000446 -0.000000556 36 1 -0.000000396 0.000000466 -0.000000448 37 1 -0.000000334 0.000000169 -0.000000861 38 1 -0.000000058 0.000000407 0.000000477 39 1 -0.000000337 0.000000857 0.000000404 40 1 0.000000080 0.000000190 0.000000572 41 1 -0.000000448 0.000001201 0.000000692 42 1 0.000000442 -0.000000343 0.000001151 43 1 0.000000416 -0.000001126 -0.000000768 44 1 0.000000142 0.000000494 0.000001590 45 1 0.000000257 -0.000001035 -0.000000967 46 1 -0.000000161 0.000000136 -0.000000431 47 1 0.000000159 -0.000000898 -0.000001109 48 1 -0.000000286 0.000000243 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001636 RMS 0.000000548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000052 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -1.00D-11 DEPred=-1.64D-11 R= 6.11D-01 Trust test= 6.11D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-7.47064152D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960877D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86159 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 -0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00001 -0.00001 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00001 -0.00001 -3.12072 D3 -0.00481 0.00000 0.00000 0.00001 0.00001 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75877 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00001 -0.00001 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00001 -0.00001 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 -0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00001 0.00001 -0.00411 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00001 -0.00001 -0.00322 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00001 0.00001 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23760 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14732 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 0.00000 0.00000 0.00001 0.00001 3.01169 D69 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00001 -0.00001 0.00368 D86 -3.12476 -0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00001 -0.00001 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95825 0.00000 0.00000 0.00005 0.00005 -2.95820 D90 0.18620 0.00000 0.00000 0.00005 0.00005 0.18625 D91 0.20051 0.00000 0.00000 0.00005 0.00005 0.20056 D92 -2.93823 0.00000 0.00000 0.00005 0.00005 -2.93818 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.078399D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666336 2.622487 2 9 0 -3.555397 -0.966404 1.769299 3 9 0 -6.962339 -0.892110 -1.447326 4 8 0 -0.771058 0.250098 -1.225939 5 7 0 -2.107284 1.983596 0.748217 6 7 0 1.548475 -1.080828 0.259658 7 7 0 -1.831395 2.689219 -0.369677 8 7 0 -3.692633 3.487777 0.625262 9 7 0 8.589015 0.983237 -1.724629 10 6 0 -1.492579 -0.226756 -0.115884 11 6 0 -0.878227 -1.597558 0.293015 12 6 0 -1.353530 0.788753 1.046290 13 6 0 -2.971504 -0.419545 -0.464816 14 6 0 -0.803508 -2.546908 -0.904041 15 6 0 0.481440 -1.427269 0.908642 16 6 0 -3.932298 -0.775420 0.481628 17 6 0 -3.422679 -0.232984 -1.772409 18 6 0 2.645159 -0.978010 1.082927 19 6 0 -5.275447 -0.939930 0.183831 20 6 0 -4.760322 -0.388436 -2.123518 21 6 0 -3.225104 2.461884 1.316266 22 6 0 2.398285 -1.257584 2.404488 23 6 0 -5.667546 -0.739282 -1.133400 24 6 0 3.930253 -0.573913 0.500099 25 6 0 -2.810307 3.580030 -0.396375 26 6 0 5.129168 -0.655884 1.223941 27 6 0 3.962944 -0.088707 -0.816005 28 6 0 6.328592 -0.255245 0.657047 29 6 0 5.157629 0.313156 -1.393412 30 6 0 6.348404 0.233664 -0.657668 31 6 0 7.583532 0.646742 -1.246544 32 1 0 -1.543338 -2.020636 1.053526 33 1 0 -0.298602 1.051321 1.156139 34 1 0 -1.723737 0.385134 1.987494 35 1 0 -0.125570 -2.143529 -1.657491 36 1 0 -1.792203 -2.676847 -1.352153 37 1 0 -0.433344 -3.525594 -0.587618 38 1 0 -0.968631 1.203498 -1.299706 39 1 0 -2.689897 0.035162 -2.525502 40 1 0 -5.988763 -1.212161 0.953035 41 1 0 -5.102126 -0.241732 -3.142307 42 1 0 -3.647405 2.040627 2.217571 43 1 0 3.080206 -1.234542 3.243036 44 1 0 -2.879184 4.322341 -1.179268 45 1 0 5.130937 -1.048451 2.236091 46 1 0 3.033754 -0.030991 -1.373108 47 1 0 7.253818 -0.322679 1.220348 48 1 0 5.177836 0.690853 -2.410765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442745 0.000000 3 F 8.752930 4.686091 0.000000 4 O 4.559711 4.266599 6.299652 0.000000 5 N 4.998815 3.441240 6.054887 2.947509 0.000000 6 N 2.562494 5.323685 8.682360 3.059182 4.795202 7 N 5.880284 4.572851 6.349317 2.794067 1.350446 8 N 7.090413 4.600801 5.845512 4.737627 2.188837 9 N 9.348663 12.786531 15.666475 9.401976 11.023906 10 C 3.819913 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813457 12 C 3.595656 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827262 14 C 3.952128 4.149413 6.400369 2.815655 4.995524 15 C 1.750866 4.153213 7.826036 2.989774 4.285001 16 C 5.223332 1.355221 3.593833 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238440 9.935471 4.302284 5.609711 19 C 6.538953 2.339440 2.347033 4.867560 4.347734 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876633 3.473829 5.731810 4.168590 1.341998 22 C 1.713969 5.994546 10.128738 5.049539 5.792118 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602623 11.069882 5.075483 6.561576 25 C 7.021410 5.090714 6.192246 3.991887 2.086369 26 C 4.708572 8.707210 12.385315 6.452549 7.717475 27 C 4.964607 7.998725 10.972959 4.763781 6.602189 28 C 6.082429 9.971764 13.471556 7.362475 8.728386 29 C 6.284085 9.357181 12.179869 5.931388 7.756025 30 C 6.762600 10.267210 13.381585 7.142124 8.748568 31 C 8.187965 11.652179 14.628423 8.364026 9.983896 32 H 2.799622 2.381621 6.073995 3.308868 4.055259 33 H 3.260589 3.879935 7.413525 2.557238 2.075300 34 H 3.274409 2.286753 6.393145 3.354398 2.058640 35 H 4.394228 4.989211 6.953534 2.516414 5.171826 36 H 4.824113 3.972144 5.470343 3.102527 5.121578 37 H 3.893256 4.674583 7.092398 3.844132 5.910812 38 H 5.154293 4.562742 6.351213 0.976446 2.469630 39 H 6.420028 4.494167 4.502894 2.327446 3.853969 40 H 6.955485 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761567 5.390486 42 H 5.764205 3.041652 5.746408 4.830852 2.129372 43 H 2.451574 6.802575 11.089161 6.083431 6.594740 44 H 7.967109 6.092793 6.628311 4.585797 3.127420 45 H 4.443004 8.699254 12.642758 6.964584 7.987423 46 H 4.885010 7.359798 10.033390 3.818019 5.915138 47 H 6.789381 10.842272 14.475492 8.408985 9.652567 48 H 7.107213 9.822870 12.280791 6.081728 8.045081 6 7 8 9 10 6 N 0.000000 7 N 5.102238 0.000000 8 N 6.962401 2.256502 0.000000 9 N 7.600458 10.645713 12.752787 0.000000 10 C 3.180955 2.946543 4.380330 10.280597 0.000000 11 C 2.481331 4.441188 5.821675 10.017986 1.556832 12 C 3.540587 2.417661 3.596303 10.323276 1.549593 13 C 4.625188 3.312599 4.120129 11.713263 1.531712 14 C 3.005896 5.362753 6.863179 10.067510 2.545410 15 C 1.296058 4.891705 6.454523 8.858748 2.527377 16 C 5.493762 4.140318 4.272343 12.835253 2.571047 17 C 5.436957 3.610971 4.434610 12.073204 2.543502 18 C 1.375158 5.966419 7.766615 6.859904 4.372917 19 C 6.825798 5.033744 4.722790 14.126716 3.861158 20 C 6.779370 4.596361 4.870398 13.425550 3.838605 21 C 6.037738 2.199206 1.322319 12.288484 3.504494 22 C 2.313810 6.415874 7.923596 7.771488 4.749073 23 C 7.357188 5.201340 4.986101 14.372409 4.327629 24 C 2.446966 6.678408 8.638366 5.392420 5.468734 25 C 6.415057 1.323830 1.353053 11.766569 4.038157 26 C 3.732531 7.885352 9.764861 4.832320 6.769551 27 C 2.823299 6.441308 8.571834 4.834790 5.501996 28 C 4.867137 8.735526 10.697484 3.509378 7.859322 29 C 4.207354 7.452528 9.616673 3.511854 6.793295 30 C 5.060503 8.545279 10.632853 2.592412 7.873152 31 C 6.455622 9.673751 11.778244 1.163095 9.187882 32 H 3.327578 4.928612 5.928363 10.927304 2.141985 33 H 2.959972 2.712983 4.211602 9.343082 2.162661 34 H 3.980180 3.297977 3.919007 10.976813 2.202735 35 H 2.758119 5.284293 7.046027 9.258788 2.814122 36 H 4.037987 5.455406 6.747176 11.013838 2.760630 37 H 3.259197 6.373848 7.828244 10.150138 3.496690 38 H 3.739730 1.953633 4.042724 9.569622 1.929141 39 H 5.192913 3.525426 4.780517 11.346987 2.703412 40 H 7.570204 5.852695 5.241094 14.983367 4.725387 41 H 7.517177 5.193807 5.485480 13.818745 4.710446 42 H 6.369779 3.226828 2.152147 12.899186 3.902476 43 H 3.357138 7.250615 8.661661 7.742300 5.762667 44 H 7.132244 2.102471 2.148144 11.956865 4.873166 45 H 4.091622 8.320713 10.051244 5.636787 7.076576 46 H 2.444204 5.663576 7.849808 5.658016 4.701768 47 H 5.835123 9.702619 11.605968 3.487271 8.848400 48 H 4.841722 7.568938 9.783938 3.491764 7.113573 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482001 17 C 3.549968 3.642854 1.395767 3.601161 4.884311 18 C 3.663611 4.371762 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669316 6.144041 21 C 4.799369 2.524884 3.396940 5.990149 5.387962 22 C 3.912727 4.484230 6.145718 4.781234 2.437344 23 C 5.070392 5.069188 2.796047 5.194130 6.515619 24 C 4.920590 5.483936 6.970591 5.317218 3.576232 25 C 5.569167 3.463338 4.003408 6.467174 6.132839 26 C 6.151599 6.644089 8.278203 6.580344 4.721846 27 C 5.190712 5.701138 6.951213 5.363727 4.109383 28 C 7.339793 7.762502 9.368957 7.652160 5.968762 29 C 6.551826 6.969472 8.214740 6.629827 5.495023 30 C 7.515408 7.907679 9.344761 7.677377 6.295498 31 C 8.888672 9.227586 10.637521 8.981044 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610198 34 H 2.741754 1.088957 2.866750 4.219558 3.051480 35 H 2.160799 4.173319 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704252 4.013088 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774832 3.728330 39 H 3.727193 3.887348 2.128965 3.585343 4.897901 40 H 5.167373 5.049529 3.426718 5.667200 6.473930 41 H 5.610796 5.714737 3.426387 5.366730 6.999422 42 H 4.960712 2.863731 3.701958 6.235198 5.548600 43 H 4.950111 5.345787 7.143919 5.831277 3.498589 44 H 6.420019 4.446006 4.796295 7.181278 6.979339 45 H 6.339330 6.843921 8.563876 6.879203 4.850097 46 H 4.531412 5.076783 6.085975 4.612422 3.697334 47 H 8.283442 8.680555 10.363705 8.624426 6.868944 48 H 7.015921 7.390504 8.451713 6.966332 6.128706 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971563 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417145 4.103811 6.807885 4.130212 4.723699 22 C 6.633714 7.237396 1.373183 7.994898 8.514924 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865155 7.703644 1.467805 9.218401 9.079861 25 C 4.582543 4.099701 7.261279 5.181080 4.747031 26 C 9.092607 9.071441 2.508775 10.460332 10.444091 27 C 8.030584 7.448688 2.476563 9.331245 8.825803 28 C 10.275564 10.049379 3.777756 11.633849 11.432992 29 C 9.344921 8.606021 3.756578 10.625771 9.969506 30 C 10.392742 9.845530 4.267535 11.713213 11.222278 31 C 11.731303 11.053829 5.696823 13.035216 12.418189 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576209 5.447885 5.721538 34 H 2.914148 4.171972 4.665153 4.198052 5.169109 35 H 4.575886 3.812389 4.067587 5.600032 4.977797 36 H 3.399733 2.967748 5.339086 4.184390 3.826429 37 H 4.577054 4.602296 4.331060 5.543172 5.560890 38 H 3.984042 2.882582 4.847205 5.034265 4.194025 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320359 4.597799 7.070781 3.958578 5.097449 43 H 7.550588 8.273169 2.218366 8.902948 9.538852 44 H 5.463953 4.625818 7.983082 5.940674 5.159623 45 H 9.235525 9.481424 2.741139 10.607374 10.829535 46 H 7.247076 6.471922 2.660820 8.502532 7.838272 47 H 11.219620 11.088383 4.657047 12.587210 12.470980 48 H 9.670079 8.673513 4.626602 10.893232 10.000718 21 22 23 24 25 21 C 0.000000 22 C 6.829434 0.000000 23 C 4.713157 8.822863 0.000000 24 C 7.815454 2.537918 9.737218 0.000000 25 C 2.086972 7.640470 5.231011 7.968316 0.000000 26 C 8.917560 3.035368 11.051382 1.402877 9.143504 27 C 7.919604 3.766432 9.657656 1.403077 7.714444 28 C 9.954419 4.416508 12.138670 2.424502 9.966871 29 C 9.068054 4.950278 10.879322 2.424609 8.669173 30 C 10.025639 5.215751 12.064659 2.800011 9.754406 31 C 11.255636 6.621426 13.323848 4.229327 10.833230 32 H 4.794826 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763325 6.105228 4.577662 3.887587 34 H 2.649064 4.456845 5.153438 5.924501 4.131687 35 H 6.297632 4.863581 5.741087 4.854749 6.446499 36 H 5.964915 5.804038 4.338236 6.371787 6.410816 37 H 6.875215 4.702626 5.954686 5.379268 7.495093 38 H 3.676754 5.578001 5.087421 5.513398 3.139377 39 H 4.575436 7.201777 3.376996 7.304220 4.136880 40 H 4.611763 8.511837 2.163332 9.949844 5.906657 41 H 5.541807 9.383766 2.145451 9.744811 5.234353 42 H 1.080808 6.889376 4.799778 8.197953 3.146937 43 H 7.558633 1.081069 9.793959 2.946644 8.433479 44 H 3.131877 8.475290 5.779022 8.553479 1.081059 45 H 9.109991 2.745811 11.316196 2.163445 9.561176 46 H 7.253996 4.022261 8.733370 2.146481 6.938770 47 H 10.843007 5.084529 13.140599 3.409980 10.914741 48 H 9.361448 5.891432 11.013594 3.410165 8.730151 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127531 8.077195 7.505801 8.383892 33 H 5.690329 4.832162 6.773175 6.067583 6.938382 34 H 6.973453 6.357867 8.186585 7.667393 8.495839 35 H 6.174788 4.652562 7.111885 5.832429 6.968718 36 H 7.656757 6.333059 8.709096 7.565843 8.673111 37 H 6.516020 5.584953 7.613681 6.829662 7.754291 38 H 6.856329 5.120956 7.694561 6.191329 7.408899 39 H 8.699061 6.870082 9.567973 7.933636 9.231419 40 H 11.135136 10.169962 12.358015 11.492366 12.525593 41 H 11.131713 9.360053 12.045605 10.422530 11.726640 42 H 9.235081 8.464872 10.355037 9.672228 10.556909 43 H 2.934253 4.309058 4.265955 5.311093 5.296437 44 H 9.730973 8.148866 10.445548 8.983863 10.106320 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250128 3.316145 0.000000 34 H 9.856607 2.587000 1.779317 0.000000 35 H 8.208821 3.061827 4.260695 4.715315 0.000000 36 H 9.947955 2.505961 4.735146 4.531408 1.776324 37 H 9.061615 2.488039 4.899693 4.856965 1.774671 38 H 8.570432 4.032745 2.550151 3.470676 3.470064 39 H 10.370782 4.283731 4.506146 4.628508 3.475041 40 H 13.874468 4.519462 6.127197 4.670322 6.485316 41 H 12.857264 5.782257 6.574380 6.174248 5.530608 42 H 11.835412 4.719742 3.649637 2.548351 6.702730 43 H 6.631403 5.175815 4.582211 5.222797 5.926080 44 H 11.089769 6.855889 4.776305 5.183149 7.044044 45 H 4.584501 6.847594 5.920746 7.007390 6.632499 46 H 4.601719 5.549505 4.321236 5.839566 3.811170 47 H 2.670963 8.961074 7.676656 9.038031 8.127289 48 H 2.672963 8.032911 6.545541 8.189619 6.060301 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967127 4.812266 0.000000 39 H 3.088299 4.639656 2.414611 0.000000 40 H 5.007026 6.211945 6.009324 4.953640 0.000000 41 H 4.482190 6.253616 4.750753 2.505188 4.301126 42 H 6.199941 7.012995 4.499762 5.237887 4.202576 43 H 6.851013 5.680481 6.555427 8.257256 9.353653 44 H 7.085199 8.241496 3.659494 4.497564 6.696784 45 H 7.965992 6.713478 7.401207 9.220219 11.194676 46 H 5.503713 4.984979 4.189085 5.838885 9.392120 47 H 9.694863 8.521729 8.734332 10.631883 13.275112 48 H 7.813034 7.251733 6.267081 7.895842 11.816495 41 42 43 44 45 41 H 0.000000 42 H 6.004471 0.000000 43 H 10.426354 7.552421 0.000000 44 H 5.442955 4.163520 9.270925 0.000000 45 H 11.588509 9.306022 2.292174 10.230939 0.000000 46 H 8.328687 7.862727 4.770690 7.345196 4.296478 47 H 13.103766 11.198944 4.726711 11.402285 2.462743 48 H 10.348067 10.056255 6.330297 8.922995 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4996599320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4453115105 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 0.000003 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1864. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3372 440. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1864. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 809 242. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000464 -0.000001384 -0.000000623 2 9 0.000000190 -0.000000211 0.000000296 3 9 -0.000000245 0.000000897 0.000000797 4 8 -0.000000191 0.000000349 0.000000234 5 7 0.000000048 0.000000022 0.000000819 6 7 -0.000000036 -0.000000479 -0.000000611 7 7 0.000000521 0.000000560 0.000001161 8 7 0.000000710 0.000000309 0.000001932 9 7 -0.000000161 -0.000000192 -0.000000940 10 6 -0.000000033 0.000000083 0.000000085 11 6 -0.000000152 0.000000040 -0.000000299 12 6 0.000000193 -0.000000155 0.000000422 13 6 -0.000000075 0.000000357 0.000000255 14 6 -0.000000255 0.000000297 -0.000000533 15 6 0.000000012 0.000000223 -0.000000343 16 6 0.000000031 0.000000157 0.000000304 17 6 -0.000000218 0.000000700 0.000000538 18 6 0.000000072 -0.000000729 -0.000000716 19 6 0.000000018 0.000000334 0.000000593 20 6 -0.000000267 0.000000910 0.000000611 21 6 0.000000172 -0.000000219 0.000001050 22 6 0.000000145 -0.000000361 -0.000000451 23 6 -0.000000293 0.000000714 0.000000572 24 6 0.000000155 -0.000000506 -0.000000656 25 6 -0.000000148 -0.000000167 0.000000945 26 6 0.000000118 -0.000000696 -0.000000860 27 6 -0.000000161 -0.000000147 -0.000000600 28 6 0.000000068 -0.000000672 -0.000000931 29 6 -0.000000097 -0.000000003 -0.000000670 30 6 -0.000000015 -0.000000286 -0.000000856 31 6 -0.000000146 -0.000000303 -0.000000939 32 1 0.000000029 -0.000000195 -0.000000317 33 1 0.000000279 -0.000000287 0.000000342 34 1 0.000000326 -0.000000389 0.000000365 35 1 -0.000000410 0.000000423 -0.000000508 36 1 -0.000000377 0.000000495 -0.000000413 37 1 -0.000000347 0.000000181 -0.000000843 38 1 -0.000000114 0.000000392 0.000000462 39 1 -0.000000362 0.000000854 0.000000422 40 1 0.000000033 0.000000188 0.000000547 41 1 -0.000000469 0.000001200 0.000000684 42 1 0.000000525 -0.000000302 0.000001004 43 1 0.000000344 -0.000001056 -0.000000740 44 1 0.000000201 0.000000543 0.000001547 45 1 0.000000253 -0.000000940 -0.000001037 46 1 -0.000000218 0.000000103 -0.000000430 47 1 0.000000164 -0.000000867 -0.000001121 48 1 -0.000000282 0.000000216 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001932 RMS 0.000000556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000070 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 1.32D-11 DEPred=-2.08D-11 R=-6.35D-01 Trust test=-6.35D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.51413651D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960879D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 -0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 -0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88478 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17762 A39 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 -0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D1 0.00526 0.00000 0.00000 0.00002 0.00002 0.00527 D2 -3.12072 0.00000 0.00000 0.00001 0.00001 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00002 -0.00002 -0.00481 D4 3.12487 -0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84284 -0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75877 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 -0.00001 -0.00001 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00001 0.00001 1.93618 D14 -2.27057 0.00000 0.00000 0.00001 0.00001 -2.27056 D15 -0.20050 0.00000 0.00000 0.00001 0.00001 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00411 -0.00000 0.00000 -0.00001 -0.00001 -0.00413 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00322 0.00000 0.00000 0.00001 0.00001 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00001 0.00001 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00001 -0.00001 -0.00969 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 -0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 0.00000 0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 -0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00001 0.00001 1.88658 D64 -1.23760 -0.00000 0.00000 -0.00001 -0.00001 -1.23761 D65 -2.23446 0.00000 0.00000 0.00001 0.00001 -2.23445 D66 0.92455 -0.00000 0.00000 -0.00001 -0.00001 0.92454 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14731 D68 3.01169 -0.00000 0.00000 -0.00001 -0.00001 3.01168 D69 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00001 0.00001 0.00369 D86 -3.12476 0.00000 0.00000 -0.00000 -0.00000 -3.12476 D87 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95820 -0.00000 0.00000 -0.00005 -0.00005 -2.95825 D90 0.18625 -0.00000 0.00000 -0.00005 -0.00005 0.18620 D91 0.20056 -0.00000 0.00000 -0.00005 -0.00005 0.20051 D92 -2.93818 -0.00000 0.00000 -0.00005 -0.00005 -2.93823 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 -0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.324155D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748109 -1.666356 2.622478 2 9 0 -3.555399 -0.966413 1.769293 3 9 0 -6.962337 -0.892108 -1.447337 4 8 0 -0.771059 0.250113 -1.225933 5 7 0 -2.107292 1.983595 0.748233 6 7 0 1.548478 -1.080829 0.259653 7 7 0 -1.831406 2.689225 -0.369657 8 7 0 -3.692639 3.487777 0.625294 9 7 0 8.589021 0.983216 -1.724637 10 6 0 -1.492580 -0.226750 -0.115882 11 6 0 -0.878225 -1.597554 0.293008 12 6 0 -1.353535 0.788752 1.046298 13 6 0 -2.971504 -0.419541 -0.464817 14 6 0 -0.803505 -2.546895 -0.904055 15 6 0 0.481441 -1.427269 0.908636 16 6 0 -3.932299 -0.775422 0.481623 17 6 0 -3.422677 -0.232973 -1.772410 18 6 0 2.645161 -0.978012 1.082925 19 6 0 -5.275447 -0.939933 0.183823 20 6 0 -4.760320 -0.388425 -2.123523 21 6 0 -3.225109 2.461879 1.316290 22 6 0 2.398284 -1.257585 2.404485 23 6 0 -5.667544 -0.739279 -1.133408 24 6 0 3.930256 -0.573916 0.500098 25 6 0 -2.810322 3.580032 -0.396351 26 6 0 5.129162 -0.655827 1.223961 27 6 0 3.962957 -0.088771 -0.816029 28 6 0 6.328586 -0.255193 0.657065 29 6 0 5.157643 0.313086 -1.393438 30 6 0 6.348409 0.233653 -0.657674 31 6 0 7.583538 0.646725 -1.246551 32 1 0 -1.543336 -2.020639 1.053515 33 1 0 -0.298607 1.051322 1.156149 34 1 0 -1.723740 0.385126 1.987500 35 1 0 -0.125566 -2.143511 -1.657502 36 1 0 -1.792199 -2.676831 -1.352169 37 1 0 -0.433341 -3.525583 -0.587638 38 1 0 -0.968637 1.203511 -1.299697 39 1 0 -2.689895 0.035178 -2.525501 40 1 0 -5.988764 -1.212171 0.953023 41 1 0 -5.102122 -0.241717 -3.142311 42 1 0 -3.647406 2.040618 2.217595 43 1 0 3.080203 -1.234548 3.243036 44 1 0 -2.879202 4.322346 -1.179239 45 1 0 5.130924 -1.048339 2.236132 46 1 0 3.033774 -0.031099 -1.373148 47 1 0 7.253806 -0.322580 1.220384 48 1 0 5.177857 0.690735 -2.410809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442751 0.000000 3 F 8.752933 4.686091 0.000000 4 O 4.559715 4.266599 6.299651 0.000000 5 N 4.998825 3.441239 6.054887 2.947510 0.000000 6 N 2.562493 5.323689 8.682361 3.059187 4.795212 7 N 5.880294 4.572849 6.349314 2.794068 1.350446 8 N 7.090422 4.600802 5.845521 4.737631 2.188836 9 N 9.348666 12.786538 15.666476 9.401982 11.023927 10 C 3.819917 2.890711 5.668661 1.407197 2.451570 11 C 2.841854 3.121701 6.367328 2.394272 3.813459 12 C 3.595665 2.907152 6.364131 2.406750 1.443829 13 C 4.992141 2.373026 4.137077 2.422744 2.827263 14 C 3.952125 4.149414 6.400366 2.815655 4.995524 15 C 1.750865 4.153216 7.826036 2.989775 4.285004 16 C 5.223337 1.355221 3.593832 3.736430 3.318721 17 C 6.226162 3.619283 3.615152 2.750106 3.605144 18 C 2.538276 6.238444 9.935472 4.302287 5.609718 19 C 6.538957 2.339440 2.347033 4.867559 4.347734 20 C 7.382440 4.115813 2.357923 4.138550 4.572967 21 C 5.876642 3.473829 5.731818 4.168593 1.341998 22 C 1.713969 5.994547 10.128738 5.049537 5.792118 23 C 7.491780 3.597001 1.341043 4.996301 4.861072 24 C 3.977937 7.602627 11.069884 5.075487 6.561586 25 C 7.021421 5.090709 6.192240 3.991887 2.086369 26 C 4.708572 8.707208 12.385314 6.452544 7.717456 27 C 4.964610 7.998739 10.972964 4.763798 6.602237 28 C 6.082430 9.971763 13.471555 7.362471 8.728374 29 C 6.284088 9.357195 12.179873 5.931403 7.756071 30 C 6.762602 10.267217 13.381586 7.142129 8.748585 31 C 8.187968 11.652186 14.628424 8.364031 9.983915 32 H 2.799622 2.381623 6.073995 3.308868 4.055260 33 H 3.260600 3.879935 7.413525 2.557238 2.075300 34 H 3.274419 2.286755 6.393147 3.354398 2.058640 35 H 4.394225 4.989212 6.953532 2.516415 5.171827 36 H 4.824111 3.972144 5.470339 3.102525 5.121577 37 H 3.893250 4.674583 7.092395 3.844132 5.910813 38 H 5.154301 4.562741 6.351208 0.976446 2.469632 39 H 6.420030 4.494167 4.502894 2.327445 3.853971 40 H 6.955489 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599297 4.761566 5.390488 42 H 5.764213 3.041657 5.746423 4.830856 2.129372 43 H 2.451573 6.802575 11.089159 6.083430 6.594738 44 H 7.967120 6.092787 6.628303 4.585797 3.127419 45 H 4.443003 8.699245 12.642757 6.964574 7.987380 46 H 4.885013 7.359820 10.033398 3.818050 5.915218 47 H 6.789380 10.842266 14.475489 8.408977 9.652539 48 H 7.107216 9.822889 12.280797 6.081750 8.045149 6 7 8 9 10 6 N 0.000000 7 N 5.102250 0.000000 8 N 6.962411 2.256502 0.000000 9 N 7.600457 10.645738 12.752811 0.000000 10 C 3.180960 2.946543 4.380333 10.280603 0.000000 11 C 2.481331 4.441188 5.821678 10.017985 1.556832 12 C 3.540596 2.417661 3.596303 10.323290 1.549594 13 C 4.625192 3.312598 4.120135 11.713267 1.531712 14 C 3.005892 5.362753 6.863183 10.067502 2.545410 15 C 1.296058 4.891709 6.454527 8.858748 2.527378 16 C 5.493765 4.140315 4.272347 12.835258 2.571047 17 C 5.436959 3.610970 4.434620 12.073206 2.543502 18 C 1.375158 5.966428 7.766621 6.859905 4.372919 19 C 6.825801 5.033741 4.722796 14.126720 3.861158 20 C 6.779372 4.596359 4.870409 13.425551 3.838605 21 C 6.037748 2.199207 1.322319 12.288505 3.504497 22 C 2.313810 6.415875 7.923593 7.771491 4.749072 23 C 7.357190 5.201337 4.986110 14.372411 4.327629 24 C 2.446966 6.678421 8.638377 5.392421 5.468738 25 C 6.415069 1.323830 1.353053 11.766598 4.038156 26 C 3.732535 7.885334 9.764837 4.832320 6.769546 27 C 2.823293 6.441363 8.571888 4.834790 5.502011 28 C 4.867140 8.735515 10.697467 3.509377 7.859319 29 C 4.207349 7.452582 9.616727 3.511855 6.793308 30 C 5.060503 8.545300 10.632872 2.592412 7.873157 31 C 6.455621 9.673775 11.778266 1.163095 9.187888 32 H 3.327577 4.928612 5.928366 10.927303 2.141985 33 H 2.959982 2.712984 4.211600 9.343099 2.162661 34 H 3.980187 3.297977 3.919006 10.976827 2.202735 35 H 2.758115 5.284294 7.046032 9.258778 2.814123 36 H 4.037985 5.455403 6.747179 11.013829 2.760629 37 H 3.259192 6.373848 7.828247 10.150126 3.496690 38 H 3.739740 1.953634 4.042727 9.569637 1.929140 39 H 5.192915 3.525426 4.780528 11.346987 2.703412 40 H 7.570207 5.852692 5.241098 14.983372 4.725388 41 H 7.517177 5.193806 5.485492 13.818744 4.710445 42 H 6.369786 3.226828 2.152147 12.899203 3.902480 43 H 3.357138 7.250616 8.661657 7.742308 5.762666 44 H 7.132255 2.102471 2.148145 11.956897 4.873164 45 H 4.091631 8.320671 10.051190 5.636785 7.076566 46 H 2.444193 5.663668 7.849898 5.658017 4.701795 47 H 5.835127 9.702591 11.605930 3.487270 8.848392 48 H 4.841715 7.569018 9.784021 3.491765 7.113592 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902942 3.069005 0.000000 15 C 1.502228 2.880423 3.850289 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853255 4.482003 17 C 3.549967 3.642855 1.395766 3.601158 4.884311 18 C 3.663612 4.371768 5.852719 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729933 4.799968 2.439699 4.669312 6.144041 21 C 4.799372 2.524884 3.396945 5.990152 5.387965 22 C 3.912727 4.484229 6.145717 4.781235 2.437343 23 C 5.070392 5.069189 2.796047 5.194127 6.515619 24 C 4.920591 5.483944 6.970594 5.317216 3.576232 25 C 5.569166 3.463338 4.003405 6.467173 6.132843 26 C 6.151604 6.644075 8.278200 6.580359 4.721850 27 C 5.190707 5.701175 6.951224 5.363700 4.109379 28 C 7.339796 7.762493 9.368955 7.652171 5.968765 29 C 6.551821 6.969506 8.214750 6.629802 5.495020 30 C 7.515408 7.907691 9.344765 7.677370 6.295498 31 C 8.888671 9.227599 10.637525 8.981035 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845614 1.092650 3.454758 4.176905 2.610202 34 H 2.741755 1.088957 2.866751 4.219558 3.051483 35 H 2.160799 4.173320 3.534676 1.090872 2.732494 36 H 2.169515 4.237374 2.696945 1.093255 3.441233 37 H 2.165815 4.704252 4.013086 1.093147 2.734700 38 H 3.223484 2.413268 2.709759 3.774831 3.728333 39 H 3.727191 3.887349 2.128965 3.585339 4.897900 40 H 5.167374 5.049530 3.426718 5.667199 6.473932 41 H 5.610794 5.714737 3.426387 5.366726 6.999421 42 H 4.960715 2.863730 3.701967 6.235203 5.548603 43 H 4.950110 5.345785 7.143918 5.831278 3.498589 44 H 6.420019 4.446005 4.796291 7.181276 6.979343 45 H 6.339341 6.843889 8.563870 6.879236 4.850106 46 H 4.531401 5.076845 6.085994 4.612373 3.697327 47 H 8.283448 8.680534 10.363699 8.624446 6.868948 48 H 7.015912 7.390553 8.451727 6.966293 6.128701 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607994 6.747346 0.000000 19 C 1.385567 2.785570 7.971566 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417149 4.103819 6.807891 4.130217 4.723708 22 C 6.633714 7.237394 1.373183 7.994898 8.514922 23 C 2.370803 2.388325 8.606404 1.388920 1.387977 24 C 7.865158 7.703646 1.467805 9.218404 9.079862 25 C 4.582538 4.099699 7.261289 5.181074 4.747027 26 C 9.092604 9.071439 2.508776 10.460330 10.444089 27 C 8.030595 7.448694 2.476563 9.331254 8.825808 28 C 10.275562 10.049377 3.777757 11.633848 11.432990 29 C 9.344932 8.606027 3.756578 10.625779 9.969510 30 C 10.392746 9.845531 4.267536 11.713217 11.222279 31 C 11.731308 11.053830 5.696824 13.035220 12.418190 32 H 2.754046 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576216 5.447886 5.721539 34 H 2.914150 4.171973 4.665158 4.198054 5.169110 35 H 4.575886 3.812387 4.067586 5.600031 4.977794 36 H 3.399732 2.967743 5.339085 4.184388 3.826425 37 H 4.577053 4.602292 4.331059 5.543170 5.560885 38 H 3.984039 2.882578 4.847212 5.034262 4.194020 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638076 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320368 4.597811 7.070785 3.958590 5.097463 43 H 7.550588 8.273167 2.218367 8.902947 9.538850 44 H 5.463948 4.625814 7.983092 5.940666 5.159617 45 H 9.235518 9.481420 2.741141 10.607370 10.829533 46 H 7.247094 6.471933 2.660819 8.502546 7.838280 47 H 11.219615 11.088378 4.657048 12.587206 12.470976 48 H 9.670094 8.673521 4.626602 10.893244 10.000724 21 22 23 24 25 21 C 0.000000 22 C 6.829431 0.000000 23 C 4.713165 8.822863 0.000000 24 C 7.815463 2.537919 9.737220 0.000000 25 C 2.086972 7.640471 5.231006 7.968331 0.000000 26 C 8.917537 3.035366 11.051381 1.402877 9.143485 27 C 7.919653 3.766436 9.657662 1.403077 7.714503 28 C 9.954404 4.416508 12.138669 2.424502 9.966859 29 C 9.068102 4.950283 10.879328 2.424609 8.669233 30 C 10.025655 5.215755 12.064661 2.800012 9.754430 31 C 11.255656 6.621429 13.323850 4.229328 10.833257 32 H 4.794828 4.236005 4.840827 5.688540 5.922405 33 H 3.252650 3.763325 6.105228 4.577672 3.887588 34 H 2.649063 4.456844 5.153440 5.924508 4.131686 35 H 6.297636 4.863582 5.741085 4.854746 6.446500 36 H 5.964918 5.804038 4.338232 6.371785 6.410811 37 H 6.875217 4.702629 5.954682 5.379264 7.495092 38 H 3.676756 5.578003 5.087417 5.513408 3.139377 39 H 4.575444 7.201775 3.376996 7.304221 4.136880 40 H 4.611767 8.511838 2.163332 9.949848 5.906650 41 H 5.541817 9.383764 2.145451 9.744812 5.234350 42 H 1.080808 6.889371 4.799792 8.197960 3.146937 43 H 7.558629 1.081069 9.793958 2.946648 8.433480 44 H 3.131877 8.475292 5.779014 8.553495 1.081059 45 H 9.109942 2.745806 11.316194 2.163446 9.561129 46 H 7.254077 4.022267 8.733380 2.146481 6.938866 47 H 10.842973 5.084528 13.140595 3.409980 10.914709 48 H 9.361520 5.891438 11.013601 3.410166 8.730240 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812782 6.127526 8.077198 7.505796 8.383891 33 H 5.690310 4.832207 6.773164 6.067623 6.938397 34 H 6.973439 6.357899 8.186576 7.667423 8.495851 35 H 6.174804 4.652532 7.111895 5.832401 6.968710 36 H 7.656772 6.333035 8.709105 7.565819 8.673104 37 H 6.516044 5.584915 7.613698 6.829626 7.754282 38 H 6.856322 5.120992 7.694557 6.191362 7.408912 39 H 8.699058 6.870087 9.567970 7.933641 9.231419 40 H 11.135135 10.169972 12.358015 11.492376 12.525597 41 H 11.131712 9.360056 12.045602 10.422531 11.726639 42 H 9.235057 8.464916 10.355019 9.672271 10.556922 43 H 2.934249 4.309068 4.265955 5.311104 5.296444 44 H 9.730954 8.148928 10.445537 8.983926 10.106347 45 H 1.085615 3.405967 2.134697 3.876593 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250144 3.316147 0.000000 34 H 9.856620 2.587002 1.779317 0.000000 35 H 8.208811 3.061826 4.260696 4.715316 0.000000 36 H 9.947946 2.505960 4.735146 4.531408 1.776323 37 H 9.061604 2.488037 4.899695 4.856965 1.774671 38 H 8.570446 4.032744 2.550153 3.470677 3.470065 39 H 10.370782 4.283729 4.506146 4.628509 3.475038 40 H 13.874473 4.519464 6.127198 4.670324 6.485316 41 H 12.857263 5.782255 6.574380 6.174250 5.530604 42 H 11.835427 4.719746 3.649634 2.548350 6.702735 43 H 6.631410 5.175814 4.582210 5.222794 5.926081 44 H 11.089799 6.855887 4.776307 5.183149 7.044044 45 H 4.584500 6.847605 5.920705 7.007358 6.632532 46 H 4.601719 5.549495 4.321312 5.839618 3.811112 47 H 2.670963 8.961080 7.676631 9.038011 8.127309 48 H 2.672964 8.032903 6.545599 8.189662 6.060257 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967123 4.812266 0.000000 39 H 3.088294 4.639652 2.414607 0.000000 40 H 5.007025 6.211944 6.009321 4.953640 0.000000 41 H 4.482185 6.253611 4.750748 2.505188 4.301125 42 H 6.199946 7.012998 4.499765 5.237898 4.202587 43 H 6.851014 5.680484 6.555429 8.257254 9.353653 44 H 7.085194 8.241494 3.659494 4.497563 6.696776 45 H 7.966024 6.713528 7.401187 9.220215 11.194672 46 H 5.503668 4.984910 4.189147 5.838895 9.392135 47 H 9.694882 8.521760 8.734319 10.631878 13.275109 48 H 7.812996 7.251678 6.267129 7.895849 11.816508 41 42 43 44 45 41 H 0.000000 42 H 6.004485 0.000000 43 H 10.426351 7.552414 0.000000 44 H 5.442950 4.163520 9.270927 0.000000 45 H 11.588509 9.305970 2.292158 10.230892 0.000000 46 H 8.328692 7.862799 4.770701 7.345296 4.296478 47 H 13.103763 11.198908 4.726708 11.402253 2.462742 48 H 10.348069 10.056320 6.330310 8.923091 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864513 0.0631487 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4987324857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4443841343 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2954. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2954. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 2810 2463. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000036 0.000000218 -0.000000395 2 9 0.000000200 -0.000000204 0.000000217 3 9 -0.000000299 0.000000893 0.000000763 4 8 -0.000000063 0.000000384 0.000000156 5 7 0.000000521 -0.000000110 0.000000922 6 7 -0.000000082 0.000000270 -0.000000342 7 7 -0.000000351 -0.000000296 0.000000631 8 7 -0.000000160 -0.000000321 0.000000817 9 7 -0.000000172 -0.000000228 -0.000000983 10 6 -0.000000019 0.000000174 0.000000266 11 6 0.000000023 -0.000000081 -0.000000248 12 6 0.000000278 -0.000000268 0.000000417 13 6 -0.000000129 0.000000310 0.000000435 14 6 -0.000000378 0.000000262 -0.000000573 15 6 0.000000120 -0.000001115 -0.000000570 16 6 0.000000026 0.000000164 0.000000472 17 6 -0.000000303 0.000000729 0.000000358 18 6 0.000000085 -0.000000156 -0.000000518 19 6 -0.000000079 0.000000342 0.000000464 20 6 -0.000000385 0.000000906 0.000000575 21 6 0.000000675 0.000000079 0.000001272 22 6 0.000000443 -0.000001566 -0.000000915 23 6 -0.000000118 0.000000709 0.000000711 24 6 -0.000000079 -0.000000340 -0.000000737 25 6 0.000000818 0.000001056 0.000002015 26 6 0.000000157 -0.000000768 -0.000000934 27 6 -0.000000067 -0.000000035 -0.000000561 28 6 0.000000106 -0.000000644 -0.000000999 29 6 -0.000000226 -0.000000082 -0.000000629 30 6 -0.000000114 -0.000000352 -0.000000819 31 6 -0.000000088 -0.000000211 -0.000000874 32 1 -0.000000012 -0.000000132 -0.000000265 33 1 0.000000245 -0.000000308 0.000000329 34 1 0.000000330 -0.000000428 0.000000359 35 1 -0.000000371 0.000000438 -0.000000554 36 1 -0.000000392 0.000000455 -0.000000456 37 1 -0.000000331 0.000000167 -0.000000857 38 1 -0.000000052 0.000000428 0.000000486 39 1 -0.000000340 0.000000856 0.000000399 40 1 0.000000082 0.000000191 0.000000569 41 1 -0.000000452 0.000001202 0.000000683 42 1 0.000000453 -0.000000333 0.000001146 43 1 0.000000441 -0.000001169 -0.000000769 44 1 0.000000129 0.000000479 0.000001581 45 1 0.000000250 -0.000001045 -0.000000960 46 1 -0.000000159 0.000000136 -0.000000431 47 1 0.000000161 -0.000000900 -0.000001106 48 1 -0.000000287 0.000000246 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002015 RMS 0.000000578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000566 RMS 0.000000103 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= 5.46D-12 DEPred=-3.32D-11 R=-1.64D-01 Trust test=-1.64D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-3.38047447D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960877D-03 Quartic linear search produced a step of -0.51522. Iteration 1 RMS(Cart)= 0.00000821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 0.00000 0.00000 -0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 -0.00000 0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 -0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 -0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 -0.00000 -0.00000 0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 0.00000 0.00000 -0.00000 0.00000 2.49882 R14 2.55690 -0.00000 -0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 -0.00000 0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 -0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 -0.00000 -0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 -0.00000 0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 -0.00000 0.00000 2.06987 R22 2.06481 -0.00000 -0.00000 0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 -0.00000 0.00000 2.05783 R24 2.63583 -0.00000 -0.00000 0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 -0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 -0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 -0.00000 0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 -0.00000 0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 -0.00000 0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 -0.00000 0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 0.00000 2.62290 R37 2.04953 0.00000 -0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 -0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 0.00000 2.04292 R40 2.65105 0.00000 -0.00000 0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 -0.00000 0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 -0.00000 0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 -0.00000 0.00000 2.05152 R45 2.61996 -0.00000 -0.00000 0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 0.00000 2.05023 R47 2.65094 -0.00000 -0.00000 0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 -0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 -0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 -0.00000 0.00000 2.70102 A1 1.56037 -0.00000 -0.00000 0.00000 -0.00000 1.56037 A2 1.86159 0.00000 0.00000 -0.00000 0.00000 1.86160 A3 2.09053 0.00000 -0.00000 0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 -0.00000 0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 -0.00000 0.00000 2.26842 A6 1.95712 0.00000 -0.00000 0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 -0.00000 0.00000 1.78977 A8 1.78944 -0.00000 -0.00000 0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 -0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 -0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 -0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 -0.00000 -0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 -0.00000 0.00000 0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 -0.00000 0.00000 1.89601 A25 1.95500 0.00000 -0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 -0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 0.00000 2.03434 A30 1.91917 0.00000 -0.00000 0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 -0.00000 0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 -0.00000 0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 -0.00000 0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 0.00000 1.98368 A37 2.12177 -0.00000 -0.00000 -0.00000 -0.00000 2.12177 A38 2.17762 0.00000 -0.00000 0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 0.00000 -0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 -0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 -0.00000 0.00000 -0.00000 2.13190 A43 2.05467 0.00000 -0.00000 0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 -0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 -0.00000 0.00000 2.07270 A47 2.20881 -0.00000 -0.00000 0.00000 -0.00000 2.20881 A48 2.04918 0.00000 -0.00000 0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 -0.00000 0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 -0.00000 0.00000 2.12185 A51 2.06749 -0.00000 -0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 -0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 -0.00000 0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 -0.00000 0.00000 2.11033 A59 2.25076 -0.00000 -0.00000 0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 -0.00000 0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 -0.00000 0.00000 2.12766 A63 2.12618 -0.00000 -0.00000 0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 0.00000 2.07634 A66 2.00544 0.00000 -0.00000 0.00000 0.00000 2.00544 A67 2.12206 0.00000 0.00000 -0.00000 0.00000 2.12206 A68 2.15565 -0.00000 -0.00000 0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 -0.00000 0.00000 -0.00000 2.10797 A70 2.09853 -0.00000 -0.00000 0.00000 -0.00000 2.09853 A71 2.07660 0.00000 0.00000 -0.00000 0.00000 2.07661 A72 2.10711 0.00000 -0.00000 0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 -0.00000 0.00000 2.07157 A74 2.10450 -0.00000 -0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 -0.00000 0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 -0.00000 0.00000 2.08983 A78 2.09081 0.00000 -0.00000 0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 0.00000 2.09392 A82 2.09330 -0.00000 -0.00000 0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 -0.00000 0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 -0.00000 0.00000 3.14069 A85 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14090 D1 0.00527 -0.00000 -0.00001 -0.00000 -0.00001 0.00526 D2 -3.12071 -0.00000 -0.00000 -0.00000 -0.00001 -3.12072 D3 -0.00481 0.00000 0.00001 0.00000 0.00001 -0.00480 D4 3.12487 0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84285 0.00000 0.00000 0.00000 0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 -0.00000 0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 -0.00000 0.00000 -0.00000 -1.01686 D11 1.05958 0.00000 -0.00000 0.00000 -0.00000 1.05958 D12 3.12965 0.00000 -0.00000 0.00000 -0.00000 3.12965 D13 1.93618 -0.00000 -0.00000 0.00000 -0.00000 1.93617 D14 -2.27056 -0.00000 -0.00000 0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 -0.00000 0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 -0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 0.00000 0.15702 D20 -0.00413 0.00000 0.00001 0.00000 0.00001 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 -0.00000 0.00000 0.00000 0.00028 D23 -3.12614 -0.00000 -0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 -0.00000 -0.00001 -0.00000 -0.00001 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 -0.00000 -0.00000 -0.00001 0.01894 D27 -3.12899 -0.00000 -0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00969 0.00000 0.00001 0.00000 0.00001 -0.00968 D29 3.13964 -0.00000 -0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99482 -0.00000 -0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 0.00000 -0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 -0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 -0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 -0.00000 -0.00000 0.00000 -0.00000 -2.98288 D43 1.21971 -0.00000 -0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 -0.00000 0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 -0.00000 0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 -0.00000 0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 -0.00000 0.00000 -0.00000 1.21289 D48 -3.04497 0.00000 -0.00000 0.00000 -0.00000 -3.04497 D49 0.08918 0.00000 -0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 -0.00000 0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 -0.00000 0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 -0.00000 0.00000 -0.00000 1.11657 D55 -0.98084 -0.00000 -0.00000 0.00000 -0.00000 -0.98084 D56 -3.07542 -0.00000 -0.00000 0.00000 -0.00000 -3.07542 D57 -1.04855 0.00000 -0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 -0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 -0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 -0.00000 0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 -0.00000 0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 -0.00000 0.00000 -0.00000 -1.02879 D63 1.88658 -0.00000 -0.00000 -0.00000 -0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00001 -1.23761 D65 -2.23445 -0.00000 -0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00001 0.92455 D67 -0.14731 -0.00000 -0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 0.00000 0.00000 0.00000 0.00001 3.01169 D69 -0.00364 -0.00000 -0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 0.00000 -0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 -0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 -0.00000 -0.00000 0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 -0.00000 0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 -0.00000 0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 -0.00000 0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 -0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 -0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 -0.00000 0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 -0.00000 -0.00000 0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 0.00000 -0.00693 D85 0.00369 -0.00000 -0.00001 -0.00000 -0.00001 0.00368 D86 -3.12476 -0.00000 0.00000 -0.00000 -0.00000 -3.12476 D87 3.12872 -0.00000 -0.00001 -0.00000 -0.00001 3.12872 D88 0.00027 0.00000 0.00000 -0.00000 0.00000 0.00028 D89 -2.95825 0.00000 0.00003 -0.00002 0.00001 -2.95824 D90 0.18620 0.00000 0.00003 -0.00002 0.00001 0.18621 D91 0.20051 0.00000 0.00003 -0.00002 0.00001 0.20051 D92 -2.93823 0.00000 0.00003 -0.00002 0.00001 -2.93822 D93 -3.14132 -0.00000 -0.00000 0.00000 0.00000 -3.14132 D94 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D95 -0.00243 0.00000 -0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 -0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 -0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 -0.00000 0.00000 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 -0.00000 0.00000 -3.11829 D105 3.13128 0.00000 -0.00000 0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 -0.00000 0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 -0.00000 0.00000 -0.00000 -0.00753 D108 3.13730 0.00000 -0.00000 0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 -0.00000 0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12315 -0.00000 -0.00000 0.00000 -0.00000 3.12315 D112 -0.01171 -0.00000 -0.00000 0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 0.00000 0.00000 -0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 -0.00000 0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 -0.00000 -0.00000 0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 -0.00000 0.00000 -0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 -0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.957482D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666349 2.622480 2 9 0 -3.555398 -0.966411 1.769294 3 9 0 -6.962339 -0.892105 -1.447332 4 8 0 -0.771059 0.250107 -1.225936 5 7 0 -2.107287 1.983594 0.748228 6 7 0 1.548476 -1.080827 0.259655 7 7 0 -1.831401 2.689222 -0.369663 8 7 0 -3.692635 3.487775 0.625284 9 7 0 8.589018 0.983225 -1.724634 10 6 0 -1.492579 -0.226753 -0.115884 11 6 0 -0.878226 -1.597557 0.293009 12 6 0 -1.353532 0.788750 1.046295 13 6 0 -2.971504 -0.419542 -0.464817 14 6 0 -0.803506 -2.546901 -0.904052 15 6 0 0.481440 -1.427271 0.908637 16 6 0 -3.932298 -0.775421 0.481625 17 6 0 -3.422678 -0.232976 -1.772410 18 6 0 2.645159 -0.978011 1.082925 19 6 0 -5.275447 -0.939931 0.183826 20 6 0 -4.760322 -0.388426 -2.123521 21 6 0 -3.225105 2.461879 1.316283 22 6 0 2.398284 -1.257590 2.404485 23 6 0 -5.667545 -0.739277 -1.133404 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810314 3.580032 -0.396356 26 6 0 5.129162 -0.655837 1.223957 27 6 0 3.962953 -0.088756 -0.816024 28 6 0 6.328586 -0.255201 0.657062 29 6 0 5.157639 0.313103 -1.393432 30 6 0 6.348406 0.233658 -0.657672 31 6 0 7.583535 0.646732 -1.246548 32 1 0 -1.543337 -2.020639 1.053517 33 1 0 -0.298603 1.051319 1.156145 34 1 0 -1.723737 0.385126 1.987497 35 1 0 -0.125568 -2.143518 -1.657500 36 1 0 -1.792201 -2.676837 -1.352166 37 1 0 -0.433343 -3.525588 -0.587633 38 1 0 -0.968634 1.203506 -1.299700 39 1 0 -2.689897 0.035174 -2.525502 40 1 0 -5.988764 -1.212166 0.953028 41 1 0 -5.102125 -0.241719 -3.142309 42 1 0 -3.647404 2.040619 2.217587 43 1 0 3.080204 -1.234555 3.243034 44 1 0 -2.879192 4.322346 -1.179245 45 1 0 5.130925 -1.048361 2.236124 46 1 0 3.033769 -0.031075 -1.373139 47 1 0 7.253807 -0.322598 1.220378 48 1 0 5.177851 0.690763 -2.410799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559712 4.266599 6.299652 0.000000 5 N 4.998818 3.441239 6.054887 2.947509 0.000000 6 N 2.562493 5.323685 8.682360 3.059184 4.795204 7 N 5.880287 4.572849 6.349314 2.794067 1.350446 8 N 7.090415 4.600801 5.845515 4.737629 2.188837 9 N 9.348665 12.786534 15.666476 9.401979 11.023917 10 C 3.819914 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595658 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952127 4.149414 6.400369 2.815655 4.995524 15 C 1.750865 4.153214 7.826036 2.989774 4.285002 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238440 9.935471 4.302285 5.609713 19 C 6.538954 2.339440 2.347033 4.867560 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572966 21 C 5.876634 3.473828 5.731814 4.168592 1.341998 22 C 1.713969 5.994546 10.128738 5.049539 5.792118 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602624 11.069883 5.075485 6.561579 25 C 7.021414 5.090711 6.192243 3.991888 2.086369 26 C 4.708572 8.707205 12.385314 6.452544 7.717455 27 C 4.964609 7.998734 10.972963 4.763793 6.602222 28 C 6.082430 9.971760 13.471555 7.362471 8.728372 29 C 6.284088 9.357190 12.179872 5.931398 7.756056 30 C 6.762601 10.267213 13.381586 7.142127 8.748576 31 C 8.187967 11.652182 14.628424 8.364028 9.983906 32 H 2.799622 2.381622 6.073995 3.308868 4.055259 33 H 3.260593 3.879935 7.413525 2.557238 2.075300 34 H 3.274411 2.286754 6.393146 3.354398 2.058640 35 H 4.394227 4.989212 6.953535 2.516415 5.171827 36 H 4.824113 3.972145 5.470343 3.102526 5.121577 37 H 3.893254 4.674582 7.092397 3.844132 5.910812 38 H 5.154296 4.562742 6.351211 0.976446 2.469631 39 H 6.420029 4.494167 4.502894 2.327446 3.853970 40 H 6.955485 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599297 4.761566 5.390487 42 H 5.764205 3.041654 5.746416 4.830854 2.129372 43 H 2.451573 6.802574 11.089160 6.083432 6.594741 44 H 7.967113 6.092790 6.628307 4.585798 3.127419 45 H 4.443003 8.699244 12.642757 6.964575 7.987384 46 H 4.885012 7.359813 10.033396 3.818042 5.915196 47 H 6.789381 10.842264 14.475490 8.408978 9.652540 48 H 7.107215 9.822883 12.280796 6.081743 8.045129 6 7 8 9 10 6 N 0.000000 7 N 5.102242 0.000000 8 N 6.962403 2.256502 0.000000 9 N 7.600457 10.645727 12.752800 0.000000 10 C 3.180957 2.946543 4.380331 10.280600 0.000000 11 C 2.481331 4.441187 5.821676 10.017985 1.556832 12 C 3.540589 2.417661 3.596303 10.323283 1.549594 13 C 4.625189 3.312597 4.120131 11.713265 1.531712 14 C 3.005895 5.362753 6.863181 10.067505 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493763 4.140315 4.272344 12.835256 2.571047 17 C 5.436958 3.610970 4.434614 12.073205 2.543502 18 C 1.375158 5.966423 7.766616 6.859905 4.372918 19 C 6.825799 5.033741 4.722792 14.126718 3.861158 20 C 6.779371 4.596358 4.870403 13.425551 3.838605 21 C 6.037740 2.199207 1.322319 12.288495 3.504496 22 C 2.313810 6.415875 7.923594 7.771491 4.749073 23 C 7.357189 5.201337 4.986104 14.372410 4.327629 24 C 2.446966 6.678413 8.638370 5.392421 5.468736 25 C 6.415061 1.323830 1.353053 11.766584 4.038157 26 C 3.732534 7.885333 9.764837 4.832320 6.769545 27 C 2.823294 6.441346 8.571872 4.834790 5.502006 28 C 4.867139 8.735512 10.697465 3.509377 7.859318 29 C 4.207350 7.452565 9.616710 3.511854 6.793304 30 C 5.060503 8.545290 10.632863 2.592412 7.873155 31 C 6.455621 9.673764 11.778256 1.163095 9.187885 32 H 3.327578 4.928611 5.928364 10.927303 2.141985 33 H 2.959974 2.712984 4.211601 9.343091 2.162661 34 H 3.980181 3.297977 3.919007 10.976820 2.202735 35 H 2.758118 5.284294 7.046030 9.258782 2.814123 36 H 4.037987 5.455404 6.747178 11.013832 2.760630 37 H 3.259196 6.373848 7.828245 10.150131 3.496690 38 H 3.739734 1.953634 4.042726 9.569629 1.929140 39 H 5.192914 3.525425 4.780522 11.346987 2.703412 40 H 7.570205 5.852692 5.241095 14.983369 4.725388 41 H 7.517177 5.193805 5.485485 13.818745 4.710446 42 H 6.369780 3.226828 2.152147 12.899194 3.902478 43 H 3.357138 7.250618 8.661661 7.742306 5.762668 44 H 7.132248 2.102471 2.148145 11.956882 4.873165 45 H 4.091629 8.320676 10.051197 5.636786 7.076566 46 H 2.444195 5.663643 7.849874 5.658016 4.701787 47 H 5.835126 9.702591 11.605933 3.487270 8.848392 48 H 4.841716 7.568995 9.783998 3.491764 7.113586 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482002 17 C 3.549968 3.642854 1.395766 3.601161 4.884311 18 C 3.663611 4.371764 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144042 21 C 4.799370 2.524884 3.396942 5.990151 5.387963 22 C 3.912727 4.484229 6.145718 4.781234 2.437343 23 C 5.070392 5.069188 2.796047 5.194130 6.515619 24 C 4.920591 5.483938 6.970593 5.317217 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132841 26 C 6.151603 6.644074 8.278200 6.580357 4.721849 27 C 5.190708 5.701163 6.951220 5.363707 4.109380 28 C 7.339795 7.762491 9.368954 7.652170 5.968764 29 C 6.551822 6.969494 8.214747 6.629809 5.495021 30 C 7.515408 7.907685 9.344763 7.677373 6.295498 31 C 8.888671 9.227592 10.637523 8.981039 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051480 35 H 2.160799 4.173320 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897901 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701962 6.235200 5.548600 43 H 4.950110 5.345787 7.143919 5.831276 3.498589 44 H 6.420019 4.446006 4.796293 7.181278 6.979340 45 H 6.339339 6.843892 8.563870 6.879230 4.850104 46 H 4.531403 5.076828 6.085989 4.612386 3.697329 47 H 8.283447 8.680534 10.363699 8.624443 6.868947 48 H 7.015914 7.390538 8.451723 6.966303 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417146 4.103815 6.807885 4.130214 4.723704 22 C 6.633713 7.237395 1.373183 7.994897 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865156 7.703645 1.467805 9.218402 9.079862 25 C 4.582540 4.099701 7.261282 5.181077 4.747030 26 C 9.092603 9.071439 2.508776 10.460329 10.444090 27 C 8.030591 7.448693 2.476563 9.331251 8.825807 28 C 10.275561 10.049377 3.777757 11.633847 11.432990 29 C 9.344928 8.606025 3.756578 10.625777 9.969510 30 C 10.392744 9.845531 4.267536 11.713215 11.222279 31 C 11.731305 11.053830 5.696823 13.035218 12.418190 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576210 5.447885 5.721538 34 H 2.914149 4.171972 4.665153 4.198053 5.169110 35 H 4.575887 3.812390 4.067587 5.600033 4.977798 36 H 3.399733 2.967747 5.339086 4.184390 3.826428 37 H 4.577054 4.602295 4.331061 5.543171 5.560888 38 H 3.984041 2.882580 4.847208 5.034264 4.194023 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320363 4.597805 7.070780 3.958584 5.097457 43 H 7.550588 8.273169 2.218366 8.902947 9.538852 44 H 5.463950 4.625816 7.983086 5.940670 5.159620 45 H 9.235518 9.481421 2.741140 10.607369 10.829533 46 H 7.247089 6.471931 2.660819 8.502543 7.838279 47 H 11.219615 11.088379 4.657048 12.587205 12.470977 48 H 9.670090 8.673519 4.626602 10.893240 10.000723 21 22 23 24 25 21 C 0.000000 22 C 6.829432 0.000000 23 C 4.713161 8.822863 0.000000 24 C 7.815457 2.537919 9.737219 0.000000 25 C 2.086972 7.640471 5.231008 7.968322 0.000000 26 C 8.917537 3.035366 11.051381 1.402877 9.143483 27 C 7.919637 3.766436 9.657661 1.403077 7.714485 28 C 9.954402 4.416508 12.138668 2.424502 9.966855 29 C 9.068086 4.950282 10.879326 2.424609 8.669213 30 C 10.025646 5.215754 12.064660 2.800011 9.754417 31 C 11.255646 6.621429 13.323849 4.229328 10.833244 32 H 4.794826 4.236005 4.840827 5.688540 5.922405 33 H 3.252651 3.763325 6.105228 4.577665 3.887588 34 H 2.649063 4.456844 5.153439 5.924503 4.131686 35 H 6.297634 4.863581 5.741087 4.854748 6.446501 36 H 5.964917 5.804038 4.338236 6.371786 6.410814 37 H 6.875216 4.702627 5.954685 5.379267 7.495093 38 H 3.676755 5.578003 5.087419 5.513402 3.139378 39 H 4.575440 7.201777 3.376996 7.304221 4.136881 40 H 4.611765 8.511836 2.163332 9.949846 5.906653 41 H 5.541812 9.383766 2.145451 9.744812 5.234352 42 H 1.080808 6.889373 4.799785 8.197954 3.146937 43 H 7.558632 1.081069 9.793959 2.946647 8.433482 44 H 3.131877 8.475291 5.779017 8.553486 1.081059 45 H 9.109948 2.745806 11.316193 2.163446 9.561133 46 H 7.254055 4.022266 8.733378 2.146481 6.938840 47 H 10.842975 5.084528 13.140595 3.409980 10.914709 48 H 9.361499 5.891437 11.013600 3.410165 8.730214 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812781 6.127527 8.077198 7.505797 8.383891 33 H 5.690310 4.832192 6.773162 6.067610 6.938389 34 H 6.973438 6.357888 8.186574 7.667412 8.495844 35 H 6.174802 4.652540 7.111894 5.832409 6.968713 36 H 7.656770 6.333041 8.709104 7.565826 8.673107 37 H 6.516041 5.584926 7.613697 6.829637 7.754286 38 H 6.856320 5.120980 7.694554 6.191351 7.408906 39 H 8.699059 6.870086 9.567971 7.933640 9.231420 40 H 11.135133 10.169969 12.358013 11.492372 12.525595 41 H 11.131712 9.360056 12.045603 10.422532 11.726640 42 H 9.235058 8.464902 10.355018 9.672257 10.556914 43 H 2.934249 4.309066 4.265955 5.311102 5.296442 44 H 9.730952 8.148908 10.445532 8.983906 10.106334 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250135 3.316146 0.000000 34 H 9.856613 2.587000 1.779317 0.000000 35 H 8.208815 3.061827 4.260695 4.715315 0.000000 36 H 9.947949 2.505961 4.735146 4.531408 1.776323 37 H 9.061609 2.488038 4.899694 4.856964 1.774671 38 H 8.570439 4.032744 2.550152 3.470676 3.470065 39 H 10.370782 4.283730 4.506146 4.628508 3.475041 40 H 13.874471 4.519463 6.127197 4.670323 6.485317 41 H 12.857264 5.782256 6.574380 6.174249 5.530608 42 H 11.835419 4.719743 3.649635 2.548351 6.702733 43 H 6.631409 5.175814 4.582212 5.222796 5.926080 44 H 11.089785 6.855888 4.776306 5.183149 7.044045 45 H 4.584500 6.847603 5.920709 7.007361 6.632526 46 H 4.601719 5.549498 4.321291 5.839603 3.811126 47 H 2.670963 8.961078 7.676632 9.038011 8.127305 48 H 2.672963 8.032905 6.545582 8.189649 6.060269 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088297 4.639655 2.414609 0.000000 40 H 5.007027 6.211945 6.009323 4.953640 0.000000 41 H 4.482188 6.253615 4.750751 2.505188 4.301126 42 H 6.199944 7.012996 4.499764 5.237893 4.202581 43 H 6.851013 5.680480 6.555430 8.257256 9.353652 44 H 7.085197 8.241496 3.659495 4.497564 6.696779 45 H 7.966018 6.713519 7.401188 9.220217 11.194671 46 H 5.503679 4.984928 4.189130 5.838893 9.392131 47 H 9.694879 8.521755 8.734318 10.631879 13.275108 48 H 7.813006 7.251692 6.267115 7.895848 11.816504 41 42 43 44 45 41 H 0.000000 42 H 6.004479 0.000000 43 H 10.426353 7.552418 0.000000 44 H 5.442953 4.163520 9.270928 0.000000 45 H 11.588509 9.305977 2.292159 10.230896 0.000000 46 H 8.328692 7.862779 4.770700 7.345269 4.296478 47 H 13.103764 11.198911 4.726708 11.402252 2.462742 48 H 10.348070 10.056301 6.330308 8.923064 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992856464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449372610 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2430. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2638 201. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3424 3122. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.82D-09 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000321 -0.000000951 -0.000000535 2 9 0.000000193 -0.000000216 0.000000312 3 9 -0.000000259 0.000000894 0.000000782 4 8 -0.000000176 0.000000369 0.000000183 5 7 0.000000243 -0.000000067 0.000000824 6 7 0.000000017 -0.000000330 -0.000000510 7 7 0.000000256 0.000000332 0.000001090 8 7 0.000000471 0.000000216 0.000001580 9 7 -0.000000177 -0.000000220 -0.000000962 10 6 -0.000000036 0.000000155 0.000000162 11 6 -0.000000063 -0.000000046 -0.000000299 12 6 0.000000210 -0.000000166 0.000000402 13 6 -0.000000065 0.000000334 0.000000330 14 6 -0.000000313 0.000000298 -0.000000517 15 6 0.000000004 -0.000000122 -0.000000414 16 6 0.000000026 0.000000163 0.000000344 17 6 -0.000000268 0.000000712 0.000000434 18 6 0.000000116 -0.000000563 -0.000000616 19 6 -0.000000059 0.000000336 0.000000511 20 6 -0.000000315 0.000000907 0.000000600 21 6 0.000000341 -0.000000152 0.000001072 22 6 0.000000212 -0.000000655 -0.000000645 23 6 -0.000000202 0.000000715 0.000000649 24 6 0.000000047 -0.000000454 -0.000000703 25 6 0.000000102 0.000000140 0.000001220 26 6 0.000000116 -0.000000739 -0.000000908 27 6 -0.000000126 -0.000000084 -0.000000546 28 6 0.000000073 -0.000000689 -0.000000914 29 6 -0.000000221 -0.000000032 -0.000000669 30 6 -0.000000099 -0.000000337 -0.000000828 31 6 -0.000000022 -0.000000213 -0.000000943 32 1 0.000000007 -0.000000185 -0.000000290 33 1 0.000000255 -0.000000289 0.000000331 34 1 0.000000324 -0.000000403 0.000000374 35 1 -0.000000386 0.000000439 -0.000000534 36 1 -0.000000386 0.000000481 -0.000000427 37 1 -0.000000338 0.000000174 -0.000000855 38 1 -0.000000084 0.000000396 0.000000474 39 1 -0.000000349 0.000000859 0.000000414 40 1 0.000000062 0.000000189 0.000000564 41 1 -0.000000458 0.000001200 0.000000689 42 1 0.000000482 -0.000000326 0.000001077 43 1 0.000000374 -0.000001075 -0.000000762 44 1 0.000000168 0.000000523 0.000001574 45 1 0.000000262 -0.000000991 -0.000001007 46 1 -0.000000183 0.000000117 -0.000000437 47 1 0.000000180 -0.000000880 -0.000001110 48 1 -0.000000276 0.000000234 -0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001580 RMS 0.000000542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000022 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= -2.09D-11 DEPred=-3.96D-11 R= 5.29D-01 Trust test= 5.29D-01 RLast= 3.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-1.42536875D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 -0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 -0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00001 0.00001 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00001 -0.00001 -0.00481 D4 3.12487 -0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 -0.00000 -0.00000 -1.01686 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 0.00000 0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92455 -0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01169 -0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95824 0.00000 0.00000 0.00001 0.00001 -2.95823 D90 0.18621 0.00000 0.00000 0.00001 0.00001 0.18622 D91 0.20051 0.00000 0.00000 0.00002 0.00002 0.20053 D92 -2.93822 0.00000 0.00000 0.00002 0.00002 -2.93821 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00000 0.00000 -3.11829 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 -0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.891905D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666345 2.622482 2 9 0 -3.555399 -0.966410 1.769295 3 9 0 -6.962337 -0.892110 -1.447334 4 8 0 -0.771059 0.250108 -1.225935 5 7 0 -2.107290 1.983596 0.748228 6 7 0 1.548477 -1.080828 0.259655 7 7 0 -1.831403 2.689223 -0.369664 8 7 0 -3.692638 3.487777 0.625282 9 7 0 8.589020 0.983221 -1.724635 10 6 0 -1.492579 -0.226752 -0.115882 11 6 0 -0.878226 -1.597555 0.293011 12 6 0 -1.353534 0.788753 1.046295 13 6 0 -2.971504 -0.419542 -0.464817 14 6 0 -0.803505 -2.546899 -0.904049 15 6 0 0.481441 -1.427268 0.908638 16 6 0 -3.932299 -0.775422 0.481625 17 6 0 -3.422677 -0.232978 -1.772410 18 6 0 2.645160 -0.978010 1.082926 19 6 0 -5.275447 -0.939933 0.183825 20 6 0 -4.760320 -0.388430 -2.123522 21 6 0 -3.225108 2.461881 1.316281 22 6 0 2.398284 -1.257582 2.404487 23 6 0 -5.667544 -0.739281 -1.133406 24 6 0 3.930255 -0.573915 0.500098 25 6 0 -2.810318 3.580032 -0.396359 26 6 0 5.129165 -0.655851 1.223953 27 6 0 3.962952 -0.088746 -0.816020 28 6 0 6.328589 -0.255216 0.657057 29 6 0 5.157639 0.313113 -1.393428 30 6 0 6.348408 0.233656 -0.657672 31 6 0 7.583537 0.646729 -1.246549 32 1 0 -1.543336 -2.020637 1.053519 33 1 0 -0.298606 1.051323 1.156146 34 1 0 -1.723740 0.385129 1.987498 35 1 0 -0.125567 -2.143516 -1.657498 36 1 0 -1.792200 -2.676837 -1.352163 37 1 0 -0.433341 -3.525586 -0.587630 38 1 0 -0.968635 1.203507 -1.299700 39 1 0 -2.689896 0.035173 -2.525501 40 1 0 -5.988764 -1.212169 0.953027 41 1 0 -5.102123 -0.241723 -3.142310 42 1 0 -3.647407 2.040621 2.217586 43 1 0 3.080204 -1.234542 3.243036 44 1 0 -2.879197 4.322345 -1.179249 45 1 0 5.130930 -1.048385 2.236116 46 1 0 3.033767 -0.031055 -1.373132 47 1 0 7.253811 -0.322622 1.220369 48 1 0 5.177849 0.690781 -2.410792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442748 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559712 4.266599 6.299651 0.000000 5 N 4.998820 3.441240 6.054887 2.947509 0.000000 6 N 2.562494 5.323688 8.682361 3.059186 4.795209 7 N 5.880288 4.572850 6.349315 2.794067 1.350446 8 N 7.090417 4.600802 5.845518 4.737629 2.188837 9 N 9.348665 12.786536 15.666476 9.401980 11.023922 10 C 3.819915 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121701 6.367328 2.394272 3.813458 12 C 3.595660 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952127 4.149413 6.400367 2.815655 4.995524 15 C 1.750866 4.153215 7.826036 2.989774 4.285003 16 C 5.223334 1.355221 3.593833 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238442 9.935472 4.302286 5.609716 19 C 6.538956 2.339440 2.347033 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138550 4.572966 21 C 5.876637 3.473829 5.731815 4.168592 1.341998 22 C 1.713969 5.994547 10.128738 5.049537 5.792118 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602626 11.069883 5.075486 6.561584 25 C 7.021415 5.090711 6.192242 3.991887 2.086369 26 C 4.708572 8.707209 12.385315 6.452546 7.717466 27 C 4.964609 7.998734 10.972963 4.763792 6.602220 28 C 6.082430 9.971764 13.471556 7.362473 8.728382 29 C 6.284087 9.357190 12.179872 5.931398 7.756055 30 C 6.762601 10.267215 13.381586 7.142128 8.748581 31 C 8.187967 11.652185 14.628424 8.364030 9.983911 32 H 2.799622 2.381622 6.073995 3.308868 4.055259 33 H 3.260594 3.879935 7.413525 2.557238 2.075300 34 H 3.274414 2.286754 6.393146 3.354398 2.058640 35 H 4.394227 4.989211 6.953532 2.516415 5.171827 36 H 4.824113 3.972143 5.470340 3.102526 5.121577 37 H 3.893254 4.674583 7.092396 3.844132 5.910813 38 H 5.154296 4.562741 6.351210 0.976446 2.469631 39 H 6.420029 4.494167 4.502894 2.327446 3.853970 40 H 6.955487 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599296 4.761566 5.390487 42 H 5.764208 3.041655 5.746418 4.830854 2.129372 43 H 2.451573 6.802575 11.089160 6.083429 6.594738 44 H 7.967114 6.092790 6.628307 4.585797 3.127419 45 H 4.443003 8.699249 12.642758 6.964578 7.987399 46 H 4.885012 7.359812 10.033395 3.818038 5.915188 47 H 6.789381 10.842269 14.475491 8.408981 9.652553 48 H 7.107215 9.822883 12.280795 6.081742 8.045125 6 7 8 9 10 6 N 0.000000 7 N 5.102247 0.000000 8 N 6.962408 2.256502 0.000000 9 N 7.600457 10.645732 12.752805 0.000000 10 C 3.180959 2.946543 4.380332 10.280602 0.000000 11 C 2.481331 4.441188 5.821677 10.017986 1.556832 12 C 3.540594 2.417661 3.596303 10.323287 1.549594 13 C 4.625191 3.312598 4.120133 11.713266 1.531712 14 C 3.005893 5.362753 6.863182 10.067504 2.545410 15 C 1.296058 4.891708 6.454525 8.858748 2.527378 16 C 5.493764 4.140316 4.272346 12.835257 2.571047 17 C 5.436958 3.610970 4.434616 12.073206 2.543502 18 C 1.375158 5.966425 7.766619 6.859905 4.372919 19 C 6.825800 5.033742 4.722794 14.126719 3.861158 20 C 6.779371 4.596359 4.870405 13.425551 3.838605 21 C 6.037745 2.199207 1.322319 12.288500 3.504496 22 C 2.313810 6.415874 7.923594 7.771490 4.749073 23 C 7.357190 5.201338 4.986106 14.372411 4.327629 24 C 2.446966 6.678417 8.638374 5.392421 5.468737 25 C 6.415066 1.323830 1.353053 11.766591 4.038156 26 C 3.732533 7.885344 9.764849 4.832320 6.769548 27 C 2.823295 6.441343 8.571869 4.834790 5.502006 28 C 4.867138 8.735522 10.697476 3.509378 7.859321 29 C 4.207351 7.452563 9.616709 3.511855 6.793304 30 C 5.060503 8.545295 10.632868 2.592412 7.873156 31 C 6.455622 9.673769 11.778261 1.163095 9.187887 32 H 3.327577 4.928612 5.928365 10.927303 2.141985 33 H 2.959980 2.712984 4.211601 9.343095 2.162661 34 H 3.980186 3.297977 3.919007 10.976824 2.202735 35 H 2.758117 5.284294 7.046030 9.258781 2.814122 36 H 4.037985 5.455404 6.747178 11.013832 2.760630 37 H 3.259193 6.373848 7.828246 10.150129 3.496690 38 H 3.739737 1.953634 4.042726 9.569633 1.929140 39 H 5.192914 3.525426 4.780524 11.346987 2.703412 40 H 7.570206 5.852693 5.241097 14.983371 4.725388 41 H 7.517177 5.193806 5.485488 13.818745 4.710446 42 H 6.369784 3.226828 2.152147 12.899200 3.902478 43 H 3.357138 7.250615 8.661658 7.742305 5.762666 44 H 7.132252 2.102471 2.148144 11.956889 4.873165 45 H 4.091627 8.320690 10.051214 5.636786 7.076570 46 H 2.444198 5.663633 7.849864 5.658017 4.701785 47 H 5.835125 9.702605 11.605948 3.487271 8.848396 48 H 4.841718 7.568989 9.783991 3.491764 7.113585 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880422 3.850288 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395767 3.601159 4.884311 18 C 3.663611 4.371767 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799371 2.524884 3.396943 5.990151 5.387964 22 C 3.912727 4.484229 6.145717 4.781235 2.437343 23 C 5.070392 5.069189 2.796047 5.194128 6.515619 24 C 4.920591 5.483942 6.970594 5.317216 3.576232 25 C 5.569167 3.463338 4.003406 6.467173 6.132842 26 C 6.151602 6.644082 8.278202 6.580352 4.721848 27 C 5.190709 5.701162 6.951220 5.363710 4.109381 28 C 7.339794 7.762499 9.368956 7.652166 5.968764 29 C 6.551823 6.969494 8.214747 6.629811 5.495021 30 C 7.515408 7.907689 9.344764 7.677372 6.295498 31 C 8.888671 9.227596 10.637525 8.981038 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610200 34 H 2.741755 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173320 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413267 2.709761 3.774832 3.728332 39 H 3.727192 3.887348 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473932 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960714 2.863730 3.701963 6.235201 5.548602 43 H 4.950110 5.345785 7.143918 5.831278 3.498589 44 H 6.420019 4.446006 4.796293 7.181277 6.979341 45 H 6.339337 6.843903 8.563872 6.879222 4.850102 46 H 4.531406 5.076822 6.085987 4.612393 3.697330 47 H 8.283446 8.680544 10.363702 8.624437 6.868946 48 H 7.015916 7.390536 8.451722 6.966309 6.128703 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417147 4.103816 6.807889 4.130216 4.723705 22 C 6.633714 7.237394 1.373183 7.994898 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218403 9.079862 25 C 4.582540 4.099700 7.261286 5.181077 4.747029 26 C 9.092606 9.071440 2.508776 10.460331 10.444090 27 C 8.030591 7.448692 2.476563 9.331250 8.825807 28 C 10.275564 10.049378 3.777757 11.633849 11.432991 29 C 9.344929 8.606025 3.756578 10.625777 9.969509 30 C 10.392745 9.845531 4.267535 11.713216 11.222279 31 C 11.731307 11.053830 5.696823 13.035219 12.418190 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576214 5.447885 5.721538 34 H 2.914149 4.171972 4.665157 4.198053 5.169110 35 H 4.575886 3.812387 4.067586 5.600031 4.977795 36 H 3.399732 2.967745 5.339086 4.184388 3.826426 37 H 4.577053 4.602294 4.331059 5.543170 5.560887 38 H 3.984040 2.882580 4.847210 5.034263 4.194022 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320365 4.597806 7.070784 3.958586 5.097458 43 H 7.550588 8.273167 2.218366 8.902947 9.538850 44 H 5.463950 4.625816 7.983089 5.940670 5.159619 45 H 9.235521 9.481422 2.741140 10.607372 10.829534 46 H 7.247087 6.471929 2.660819 8.502541 7.838278 47 H 11.219618 11.088380 4.657048 12.587208 12.470978 48 H 9.670089 8.673519 4.626602 10.893240 10.000722 21 22 23 24 25 21 C 0.000000 22 C 6.829432 0.000000 23 C 4.713162 8.822863 0.000000 24 C 7.815461 2.537919 9.737219 0.000000 25 C 2.086972 7.640470 5.231008 7.968327 0.000000 26 C 8.917548 3.035367 11.051382 1.402877 9.143495 27 C 7.919635 3.766434 9.657660 1.403077 7.714482 28 C 9.954412 4.416508 12.138670 2.424502 9.966867 29 C 9.068085 4.950281 10.879326 2.424609 8.669212 30 C 10.025652 5.215753 12.064660 2.800011 9.754423 31 C 11.255651 6.621428 13.323850 4.229328 10.833250 32 H 4.794827 4.236005 4.840827 5.688540 5.922405 33 H 3.252650 3.763325 6.105228 4.577670 3.887588 34 H 2.649063 4.456844 5.153439 5.924507 4.131686 35 H 6.297634 4.863582 5.741085 4.854747 6.446500 36 H 5.964917 5.804038 4.338233 6.371785 6.410813 37 H 6.875217 4.702628 5.954683 5.379265 7.495092 38 H 3.676755 5.578002 5.087418 5.513405 3.139377 39 H 4.575441 7.201776 3.376996 7.304221 4.136880 40 H 4.611766 8.511837 2.163332 9.949847 5.906653 41 H 5.541813 9.383765 2.145451 9.744812 5.234351 42 H 1.080808 6.889373 4.799787 8.197959 3.146937 43 H 7.558630 1.081069 9.793959 2.946646 8.433479 44 H 3.131877 8.475290 5.779017 8.553490 1.081059 45 H 9.109963 2.745808 11.316195 2.163446 9.561149 46 H 7.254046 4.022264 8.733377 2.146481 6.938830 47 H 10.842989 5.084528 13.140597 3.409980 10.914725 48 H 9.361494 5.891435 11.013599 3.410165 8.730208 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812780 6.127528 8.077197 7.505798 8.383891 33 H 5.690320 4.832191 6.773171 6.067609 6.938393 34 H 6.973446 6.357888 8.186582 7.667413 8.495848 35 H 6.174797 4.652544 7.111890 5.832412 6.968712 36 H 7.656765 6.333044 8.709101 7.565829 8.673107 37 H 6.516033 5.584929 7.613690 6.829639 7.754284 38 H 6.856326 5.120979 7.694560 6.191350 7.408909 39 H 8.699059 6.870085 9.567971 7.933639 9.231420 40 H 11.135135 10.169969 12.358015 11.492372 12.525596 41 H 11.131712 9.360055 12.045604 10.422531 11.726639 42 H 9.235069 8.464900 10.355029 9.672256 10.556919 43 H 2.934250 4.309064 4.265955 5.311099 5.296441 44 H 9.730964 8.148905 10.445544 8.983904 10.106340 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250140 3.316146 0.000000 34 H 9.856617 2.587001 1.779317 0.000000 35 H 8.208815 3.061826 4.260696 4.715315 0.000000 36 H 9.947949 2.505960 4.735146 4.531408 1.776324 37 H 9.061607 2.488038 4.899694 4.856965 1.774671 38 H 8.570442 4.032744 2.550152 3.470676 3.470065 39 H 10.370783 4.283730 4.506146 4.628508 3.475039 40 H 13.874472 4.519463 6.127198 4.670324 6.485316 41 H 12.857264 5.782256 6.574380 6.174249 5.530605 42 H 11.835424 4.719744 3.649635 2.548350 6.702733 43 H 6.631407 5.175814 4.582209 5.222795 5.926081 44 H 11.089791 6.855888 4.776306 5.183149 7.044044 45 H 4.584501 6.847600 5.920723 7.007372 6.632518 46 H 4.601720 5.549500 4.321284 5.839599 3.811135 47 H 2.670963 8.961077 7.676644 9.038021 8.127300 48 H 2.672964 8.032906 6.545578 8.189647 6.060275 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088297 4.639654 2.414608 0.000000 40 H 5.007025 6.211944 6.009323 4.953640 0.000000 41 H 4.482187 6.253613 4.750750 2.505188 4.301126 42 H 6.199944 7.012997 4.499764 5.237894 4.202583 43 H 6.851014 5.680483 6.555428 8.257254 9.353653 44 H 7.085196 8.241495 3.659494 4.497563 6.696779 45 H 7.966010 6.713507 7.401196 9.220217 11.194674 46 H 5.503686 4.984937 4.189124 5.838891 9.392130 47 H 9.694874 8.521746 8.734326 10.631880 13.275111 48 H 7.813011 7.251699 6.267112 7.895847 11.816503 41 42 43 44 45 41 H 0.000000 42 H 6.004480 0.000000 43 H 10.426352 7.552416 0.000000 44 H 5.442952 4.163520 9.270925 0.000000 45 H 11.588509 9.305993 2.292165 10.230913 0.000000 46 H 8.328690 7.862772 4.770696 7.345258 4.296478 47 H 13.103764 11.198925 4.726709 11.402269 2.462743 48 H 10.348069 10.056297 6.330305 8.923057 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4990522446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4447038652 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 4.39D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 2 cycles NFock= 2 Conv=0.59D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000231 -0.000000440 -0.000000452 2 9 0.000000214 -0.000000221 0.000000338 3 9 -0.000000257 0.000000898 0.000000789 4 8 -0.000000111 0.000000368 0.000000180 5 7 0.000000315 -0.000000001 0.000000859 6 7 0.000000064 0.000000003 -0.000000527 7 7 0.000000010 0.000000039 0.000000844 8 7 0.000000172 -0.000000077 0.000001310 9 7 -0.000000137 -0.000000196 -0.000000974 10 6 -0.000000032 0.000000132 0.000000171 11 6 -0.000000098 -0.000000038 -0.000000350 12 6 0.000000200 -0.000000172 0.000000416 13 6 -0.000000079 0.000000334 0.000000318 14 6 -0.000000326 0.000000275 -0.000000563 15 6 0.000000022 -0.000000583 -0.000000409 16 6 -0.000000000 0.000000167 0.000000327 17 6 -0.000000289 0.000000713 0.000000434 18 6 0.000000063 -0.000000409 -0.000000513 19 6 -0.000000067 0.000000336 0.000000518 20 6 -0.000000320 0.000000905 0.000000625 21 6 0.000000473 -0.000000078 0.000001198 22 6 0.000000317 -0.000001066 -0.000000770 23 6 -0.000000189 0.000000721 0.000000612 24 6 0.000000026 -0.000000413 -0.000000692 25 6 0.000000471 0.000000537 0.000001562 26 6 0.000000092 -0.000000737 -0.000000915 27 6 -0.000000107 -0.000000101 -0.000000546 28 6 0.000000076 -0.000000673 -0.000000905 29 6 -0.000000203 -0.000000049 -0.000000674 30 6 -0.000000062 -0.000000312 -0.000000844 31 6 -0.000000121 -0.000000265 -0.000000908 32 1 -0.000000004 -0.000000169 -0.000000265 33 1 0.000000287 -0.000000306 0.000000336 34 1 0.000000326 -0.000000429 0.000000383 35 1 -0.000000383 0.000000438 -0.000000532 36 1 -0.000000385 0.000000479 -0.000000430 37 1 -0.000000336 0.000000176 -0.000000841 38 1 -0.000000075 0.000000412 0.000000481 39 1 -0.000000353 0.000000849 0.000000422 40 1 0.000000059 0.000000188 0.000000566 41 1 -0.000000457 0.000001200 0.000000692 42 1 0.000000480 -0.000000312 0.000001087 43 1 0.000000363 -0.000001129 -0.000000794 44 1 0.000000157 0.000000516 0.000001556 45 1 0.000000257 -0.000000978 -0.000001009 46 1 -0.000000178 0.000000112 -0.000000439 47 1 0.000000170 -0.000000869 -0.000001114 48 1 -0.000000276 0.000000224 -0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001562 RMS 0.000000544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000036 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= 1.77D-11 DEPred=-2.89D-12 R=-6.13D+00 Trust test=-6.13D+00 RLast= 3.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-3.55167577D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 -0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 -0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 -0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 -0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 -0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 -0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 -0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00001 -0.00001 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00481 0.00000 0.00000 0.00001 0.00001 -0.00480 D4 3.12487 0.00000 0.00000 0.00001 0.00001 3.12487 D5 -2.84285 0.00000 0.00000 0.00000 0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00001 0.00001 -0.00411 D21 3.12128 0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 -0.00000 0.00000 -0.00001 -0.00001 -0.00322 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00001 0.00001 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99482 -0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00001 -0.00001 1.88657 D64 -1.23761 -0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00001 -0.00001 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14732 -0.00000 0.00000 -0.00001 -0.00001 -0.14732 D68 3.01168 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12959 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00001 -0.00001 0.00368 D86 -3.12476 -0.00000 0.00000 -0.00000 -0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95823 -0.00000 0.00000 -0.00002 -0.00002 -2.95825 D90 0.18622 -0.00000 0.00000 -0.00002 -0.00002 0.18620 D91 0.20053 -0.00000 0.00000 -0.00002 -0.00002 0.20050 D92 -2.93821 -0.00000 0.00000 -0.00002 -0.00002 -2.93823 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00000 -0.00000 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11829 -0.00000 0.00000 -0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 -0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.326059D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748105 -1.666343 2.622480 2 9 0 -3.555397 -0.966414 1.769293 3 9 0 -6.962339 -0.892102 -1.447332 4 8 0 -0.771058 0.250108 -1.225936 5 7 0 -2.107287 1.983592 0.748231 6 7 0 1.548476 -1.080828 0.259653 7 7 0 -1.831402 2.689221 -0.369659 8 7 0 -3.692636 3.487773 0.625291 9 7 0 8.589020 0.983220 -1.724635 10 6 0 -1.492579 -0.226754 -0.115884 11 6 0 -0.878226 -1.597558 0.293006 12 6 0 -1.353531 0.788748 1.046295 13 6 0 -2.971504 -0.419542 -0.464818 14 6 0 -0.803505 -2.546900 -0.904056 15 6 0 0.481440 -1.427271 0.908635 16 6 0 -3.932298 -0.775422 0.481624 17 6 0 -3.422679 -0.232973 -1.772410 18 6 0 2.645159 -0.978010 1.082925 19 6 0 -5.275447 -0.939931 0.183825 20 6 0 -4.760322 -0.388423 -2.123521 21 6 0 -3.225105 2.461876 1.316287 22 6 0 2.398282 -1.257586 2.404485 23 6 0 -5.667546 -0.739275 -1.133405 24 6 0 3.930254 -0.573913 0.500098 25 6 0 -2.810314 3.580033 -0.396350 26 6 0 5.129160 -0.655826 1.223961 27 6 0 3.962955 -0.088767 -0.816028 28 6 0 6.328584 -0.255191 0.657066 29 6 0 5.157642 0.313090 -1.393437 30 6 0 6.348407 0.233656 -0.657673 31 6 0 7.583536 0.646728 -1.246549 32 1 0 -1.543337 -2.020641 1.053514 33 1 0 -0.298603 1.051317 1.156145 34 1 0 -1.723737 0.385122 1.987498 35 1 0 -0.125567 -2.143516 -1.657503 36 1 0 -1.792200 -2.676836 -1.352170 37 1 0 -0.433342 -3.525588 -0.587638 38 1 0 -0.968634 1.203508 -1.299699 39 1 0 -2.689897 0.035178 -2.525502 40 1 0 -5.988764 -1.212168 0.953027 41 1 0 -5.102126 -0.241713 -3.142309 42 1 0 -3.647403 2.040614 2.217591 43 1 0 3.080201 -1.234550 3.243035 44 1 0 -2.879194 4.322348 -1.179237 45 1 0 5.130922 -1.048340 2.236132 46 1 0 3.033773 -0.031094 -1.373147 47 1 0 7.253804 -0.322579 1.220385 48 1 0 5.177856 0.690740 -2.410807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442742 0.000000 3 F 8.752929 4.686091 0.000000 4 O 4.559709 4.266599 6.299652 0.000000 5 N 4.998810 3.441239 6.054886 2.947510 0.000000 6 N 2.562493 5.323686 8.682361 3.059184 4.795205 7 N 5.880280 4.572849 6.349312 2.794067 1.350446 8 N 7.090406 4.600800 5.845513 4.737630 2.188837 9 N 9.348665 12.786535 15.666477 9.401980 11.023920 10 C 3.819911 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813457 12 C 3.595651 2.907152 6.364131 2.406750 1.443829 13 C 4.992135 2.373026 4.137077 2.422745 2.827262 14 C 3.952130 4.149414 6.400370 2.815655 4.995524 15 C 1.750866 4.153213 7.826036 2.989774 4.285001 16 C 5.223330 1.355221 3.593832 3.736430 3.318721 17 C 6.226158 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238439 9.935471 4.302285 5.609710 19 C 6.538952 2.339440 2.347033 4.867560 4.347733 20 C 7.382436 4.115813 2.357923 4.138551 4.572965 21 C 5.876625 3.473828 5.731813 4.168593 1.341998 22 C 1.713969 5.994543 10.128737 5.049537 5.792113 23 C 7.491775 3.597001 1.341043 4.996302 4.861070 24 C 3.977937 7.602623 11.069883 5.075485 6.561578 25 C 7.021405 5.090711 6.192242 3.991889 2.086369 26 C 4.708572 8.707203 12.385313 6.452542 7.717449 27 C 4.964609 7.998736 10.972964 4.763795 6.602229 28 C 6.082430 9.971759 13.471555 7.362469 8.728367 29 C 6.284088 9.357192 12.179874 5.931400 7.756063 30 C 6.762602 10.267213 13.381586 7.142127 8.748578 31 C 8.187967 11.652183 14.628425 8.364029 9.983908 32 H 2.799623 2.381621 6.073995 3.308868 4.055258 33 H 3.260584 3.879935 7.413525 2.557237 2.075300 34 H 3.274403 2.286754 6.393146 3.354398 2.058640 35 H 4.394229 4.989212 6.953536 2.516415 5.171827 36 H 4.824115 3.972145 5.470345 3.102526 5.121578 37 H 3.893259 4.674582 7.092399 3.844133 5.910812 38 H 5.154291 4.562742 6.351210 0.976446 2.469632 39 H 6.420027 4.494167 4.502894 2.327447 3.853970 40 H 6.955483 2.578363 2.609984 5.840426 5.031966 41 H 8.335920 5.200134 2.599296 4.761567 5.390487 42 H 5.764196 3.041654 5.746415 4.830854 2.129372 43 H 2.451573 6.802572 11.089158 6.083429 6.594735 44 H 7.967105 6.092789 6.628305 4.585799 3.127419 45 H 4.443003 8.699241 12.642756 6.964572 7.987374 46 H 4.885013 7.359817 10.033398 3.818047 5.915210 47 H 6.789381 10.842262 14.475489 8.408975 9.652532 48 H 7.107216 9.822887 12.280798 6.081748 8.045142 6 7 8 9 10 6 N 0.000000 7 N 5.102243 0.000000 8 N 6.962404 2.256502 0.000000 9 N 7.600457 10.645731 12.752804 0.000000 10 C 3.180957 2.946543 4.380331 10.280601 0.000000 11 C 2.481331 4.441187 5.821676 10.017985 1.556832 12 C 3.540589 2.417661 3.596302 10.323285 1.549594 13 C 4.625190 3.312597 4.120131 11.713266 1.531712 14 C 3.005895 5.362753 6.863181 10.067504 2.545411 15 C 1.296058 4.891706 6.454523 8.858748 2.527377 16 C 5.493763 4.140314 4.272343 12.835257 2.571047 17 C 5.436959 3.610969 4.434614 12.073206 2.543502 18 C 1.375158 5.966421 7.766614 6.859905 4.372917 19 C 6.825799 5.033740 4.722790 14.126719 3.861158 20 C 6.779372 4.596357 4.870402 13.425552 3.838605 21 C 6.037740 2.199207 1.322319 12.288498 3.504496 22 C 2.313810 6.415871 7.923589 7.771491 4.749071 23 C 7.357190 5.201336 4.986102 14.372411 4.327629 24 C 2.446966 6.678413 8.638369 5.392421 5.468736 25 C 6.415062 1.323830 1.353053 11.766589 4.038157 26 C 3.732534 7.885328 9.764830 4.832320 6.769544 27 C 2.823293 6.441354 8.571880 4.834790 5.502008 28 C 4.867139 8.735508 10.697460 3.509378 7.859316 29 C 4.207349 7.452574 9.616719 3.511855 6.793306 30 C 5.060503 8.545293 10.632865 2.592412 7.873155 31 C 6.455621 9.673768 11.778259 1.163095 9.187886 32 H 3.327578 4.928611 5.928363 10.927303 2.141985 33 H 2.959974 2.712984 4.211601 9.343093 2.162661 34 H 3.980181 3.297977 3.919007 10.976821 2.202735 35 H 2.758118 5.284294 7.046031 9.258780 2.814123 36 H 4.037987 5.455405 6.747178 11.013831 2.760630 37 H 3.259195 6.373848 7.828245 10.150129 3.496690 38 H 3.739734 1.953634 4.042727 9.569632 1.929140 39 H 5.192915 3.525425 4.780523 11.346988 2.703412 40 H 7.570205 5.852691 5.241093 14.983370 4.725388 41 H 7.517178 5.193804 5.485484 13.818746 4.710446 42 H 6.369779 3.226828 2.152147 12.899197 3.902478 43 H 3.357138 7.250613 8.661654 7.742307 5.762665 44 H 7.132249 2.102471 2.148145 11.956887 4.873166 45 H 4.091630 8.320665 10.051185 5.636786 7.076563 46 H 2.444193 5.663659 7.849889 5.658017 4.701792 47 H 5.835127 9.702584 11.605924 3.487271 8.848390 48 H 4.841715 7.569010 9.784013 3.491765 7.113590 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069007 0.000000 15 C 1.502228 2.880419 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853257 4.482001 17 C 3.549968 3.642854 1.395766 3.601162 4.884311 18 C 3.663612 4.371761 5.852717 4.278176 2.216729 19 C 4.447465 4.371912 2.449428 4.874843 5.822766 20 C 4.729934 4.799968 2.439699 4.669317 6.144042 21 C 4.799370 2.524884 3.396943 5.990151 5.387961 22 C 3.912727 4.484225 6.145716 4.781236 2.437343 23 C 5.070393 5.069188 2.796047 5.194131 6.515619 24 C 4.920591 5.483937 6.970592 5.317217 3.576232 25 C 5.569167 3.463338 4.003407 6.467175 6.132840 26 C 6.151603 6.644069 8.278199 6.580360 4.721849 27 C 5.190707 5.701168 6.951222 5.363703 4.109380 28 C 7.339796 7.762487 9.368953 7.652172 5.968764 29 C 6.551821 6.969499 8.214749 6.629805 5.495020 30 C 7.515408 7.907686 9.344763 7.677372 6.295498 31 C 8.888671 9.227594 10.637524 8.981037 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845612 1.092650 3.454757 4.176903 2.610197 34 H 2.741753 1.088957 2.866751 4.219557 3.051479 35 H 2.160799 4.173320 3.534677 1.090872 2.732495 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704251 4.013088 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727193 3.887348 2.128965 3.585343 4.897901 40 H 5.167374 5.049529 3.426718 5.667201 6.473931 41 H 5.610796 5.714737 3.426387 5.366731 6.999422 42 H 4.960712 2.863730 3.701963 6.235200 5.548599 43 H 4.950110 5.345782 7.143917 5.831278 3.498589 44 H 6.420019 4.446006 4.796294 7.181279 6.979340 45 H 6.339340 6.843883 8.563868 6.879236 4.850105 46 H 4.531402 5.076838 6.085992 4.612377 3.697328 47 H 8.283448 8.680528 10.363698 8.624447 6.868947 48 H 7.015913 7.390547 8.451726 6.966297 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417146 4.103816 6.807883 4.130214 4.723704 22 C 6.633711 7.237394 1.373183 7.994896 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865156 7.703645 1.467805 9.218402 9.079862 25 C 4.582540 4.099701 7.261280 5.181077 4.747030 26 C 9.092601 9.071438 2.508776 10.460328 10.444089 27 C 8.030593 7.448695 2.476563 9.331252 8.825809 28 C 10.275560 10.049377 3.777757 11.633846 11.432990 29 C 9.344930 8.606027 3.756578 10.625778 9.969511 30 C 10.392744 9.845532 4.267536 11.713215 11.222279 31 C 11.731306 11.053831 5.696824 13.035218 12.418191 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576208 5.447885 5.721538 34 H 2.914149 4.171972 4.665150 4.198053 5.169110 35 H 4.575888 3.812391 4.067588 5.600033 4.977799 36 H 3.399734 2.967748 5.339087 4.184391 3.826430 37 H 4.577054 4.602296 4.331062 5.543172 5.560890 38 H 3.984041 2.882580 4.847207 5.034264 4.194022 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845286 2.167312 8.855233 3.403045 1.084565 42 H 3.320363 4.597806 7.070778 3.958583 5.097457 43 H 7.550586 8.273167 2.218366 8.902945 9.538850 44 H 5.463950 4.625817 7.983084 5.940669 5.159620 45 H 9.235515 9.481420 2.741141 10.607367 10.829532 46 H 7.247092 6.471934 2.660819 8.502545 7.838281 47 H 11.219613 11.088378 4.657048 12.587204 12.470977 48 H 9.670093 8.673522 4.626602 10.893243 10.000725 21 22 23 24 25 21 C 0.000000 22 C 6.829426 0.000000 23 C 4.713160 8.822862 0.000000 24 C 7.815456 2.537919 9.737219 0.000000 25 C 2.086972 7.640465 5.231008 7.968322 0.000000 26 C 8.917530 3.035366 11.051380 1.402877 9.143477 27 C 7.919644 3.766436 9.657662 1.403077 7.714494 28 C 9.954396 4.416508 12.138668 2.424502 9.966850 29 C 9.068094 4.950283 10.879328 2.424609 8.669223 30 C 10.025648 5.215754 12.064661 2.800012 9.754420 31 C 11.255649 6.621429 13.323850 4.229328 10.833248 32 H 4.794826 4.236005 4.840827 5.688540 5.922405 33 H 3.252651 3.763320 6.105228 4.577664 3.887588 34 H 2.649063 4.456839 5.153439 5.924502 4.131686 35 H 6.297635 4.863582 5.741089 4.854748 6.446502 36 H 5.964918 5.804039 4.338237 6.371786 6.410816 37 H 6.875216 4.702629 5.954686 5.379267 7.495094 38 H 3.676756 5.578000 5.087419 5.513402 3.139379 39 H 4.575441 7.201776 3.376996 7.304221 4.136882 40 H 4.611764 8.511835 2.163332 9.949845 5.906652 41 H 5.541812 9.383765 2.145451 9.744813 5.234352 42 H 1.080808 6.889367 4.799785 8.197953 3.146937 43 H 7.558625 1.081069 9.793957 2.946647 8.433475 44 H 3.131877 8.475286 5.779017 8.553486 1.081059 45 H 9.109935 2.745805 11.316192 2.163446 9.561121 46 H 7.254068 4.022267 8.733380 2.146481 6.938856 47 H 10.842966 5.084527 13.140595 3.409980 10.914700 48 H 9.361512 5.891438 11.013602 3.410166 8.730230 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812781 6.127526 8.077198 7.505797 8.383891 33 H 5.690303 4.832199 6.773157 6.067616 6.938390 34 H 6.973433 6.357892 8.186570 7.667417 8.495845 35 H 6.174805 4.652535 7.111896 5.832404 6.968712 36 H 7.656772 6.333037 8.709106 7.565822 8.673106 37 H 6.516046 5.584919 7.613700 6.829631 7.754285 38 H 6.856317 5.120985 7.694552 6.191356 7.408907 39 H 8.699059 6.870088 9.567971 7.933642 9.231420 40 H 11.135132 10.169970 12.358012 11.492374 12.525595 41 H 11.131712 9.360057 12.045604 10.422533 11.726641 42 H 9.235051 8.464908 10.355013 9.672264 10.556915 43 H 2.934248 4.309067 4.265954 5.311103 5.296443 44 H 9.730946 8.148918 10.445528 8.983916 10.106337 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250137 3.316145 0.000000 34 H 9.856614 2.587000 1.779317 0.000000 35 H 8.208814 3.061827 4.260695 4.715314 0.000000 36 H 9.947948 2.505961 4.735146 4.531408 1.776324 37 H 9.061607 2.488038 4.899693 4.856964 1.774671 38 H 8.570440 4.032744 2.550152 3.470676 3.470066 39 H 10.370784 4.283730 4.506146 4.628509 3.475042 40 H 13.874472 4.519463 6.127197 4.670323 6.485318 41 H 12.857265 5.782256 6.574380 6.174249 5.530610 42 H 11.835421 4.719742 3.649635 2.548350 6.702733 43 H 6.631410 5.175814 4.582206 5.222790 5.926081 44 H 11.089789 6.855887 4.776306 5.183149 7.044047 45 H 4.584500 6.847604 5.920699 7.007352 6.632532 46 H 4.601720 5.549496 4.321303 5.839612 3.811117 47 H 2.670963 8.961079 7.676625 9.038005 8.127309 48 H 2.672964 8.032903 6.545592 8.189656 6.060261 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812267 0.000000 39 H 3.088299 4.639656 2.414609 0.000000 40 H 5.007028 6.211946 6.009323 4.953640 0.000000 41 H 4.482190 6.253617 4.750751 2.505188 4.301126 42 H 6.199945 7.012995 4.499765 5.237893 4.202581 43 H 6.851014 5.680483 6.555427 8.257255 9.353650 44 H 7.085198 8.241497 3.659496 4.497565 6.696778 45 H 7.966023 6.713528 7.401182 9.220216 11.194669 46 H 5.503672 4.984916 4.189140 5.838896 9.392134 47 H 9.694883 8.521761 8.734314 10.631879 13.275106 48 H 7.812999 7.251683 6.267123 7.895850 11.816506 41 42 43 44 45 41 H 0.000000 42 H 6.004479 0.000000 43 H 10.426352 7.552410 0.000000 44 H 5.442952 4.163520 9.270922 0.000000 45 H 11.588509 9.305964 2.292156 10.230884 0.000000 46 H 8.328694 7.862791 4.770701 7.345286 4.296478 47 H 13.103764 11.198902 4.726707 11.402244 2.462742 48 H 10.348072 10.056313 6.330310 8.923082 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631488 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4994419181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450935232 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2252. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 3421 3128. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3344 2940. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000309 -0.000001275 -0.000000663 2 9 0.000000164 -0.000000197 0.000000214 3 9 -0.000000309 0.000000886 0.000000762 4 8 -0.000000231 0.000000369 0.000000181 5 7 0.000000197 -0.000000124 0.000000854 6 7 -0.000000242 -0.000000561 -0.000000426 7 7 0.000000409 0.000000493 0.000001215 8 7 0.000000643 0.000000376 0.000001706 9 7 -0.000000230 -0.000000239 -0.000000938 10 6 -0.000000031 0.000000123 0.000000223 11 6 0.000000032 -0.000000064 -0.000000174 12 6 0.000000242 -0.000000196 0.000000409 13 6 -0.000000092 0.000000335 0.000000336 14 6 -0.000000303 0.000000332 -0.000000491 15 6 0.000000046 0.000000238 -0.000000476 16 6 0.000000070 0.000000160 0.000000394 17 6 -0.000000210 0.000000715 0.000000478 18 6 0.000000142 -0.000000641 -0.000000816 19 6 -0.000000016 0.000000338 0.000000539 20 6 -0.000000338 0.000000910 0.000000554 21 6 0.000000287 -0.000000200 0.000000992 22 6 0.000000150 -0.000000447 -0.000000468 23 6 -0.000000185 0.000000710 0.000000691 24 6 0.000000066 -0.000000479 -0.000000743 25 6 -0.000000149 -0.000000048 0.000001042 26 6 0.000000233 -0.000000688 -0.000000879 27 6 -0.000000110 -0.000000086 -0.000000640 28 6 0.000000100 -0.000000660 -0.000001059 29 6 -0.000000107 -0.000000013 -0.000000586 30 6 -0.000000088 -0.000000337 -0.000000828 31 6 -0.000000101 -0.000000235 -0.000000900 32 1 0.000000039 -0.000000193 -0.000000341 33 1 0.000000191 -0.000000262 0.000000326 34 1 0.000000329 -0.000000366 0.000000327 35 1 -0.000000398 0.000000422 -0.000000531 36 1 -0.000000379 0.000000481 -0.000000428 37 1 -0.000000346 0.000000180 -0.000000875 38 1 -0.000000076 0.000000386 0.000000459 39 1 -0.000000341 0.000000860 0.000000402 40 1 0.000000067 0.000000190 0.000000557 41 1 -0.000000465 0.000001199 0.000000671 42 1 0.000000489 -0.000000315 0.000001054 43 1 0.000000449 -0.000001051 -0.000000671 44 1 0.000000175 0.000000523 0.000001587 45 1 0.000000256 -0.000001027 -0.000000974 46 1 -0.000000200 0.000000142 -0.000000418 47 1 0.000000154 -0.000000910 -0.000001117 48 1 -0.000000297 0.000000246 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001706 RMS 0.000000553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000064 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= -6.82D-12 DEPred=-7.33D-12 R= 9.31D-01 Trust test= 9.31D-01 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.02841899D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 -0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 -0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 -0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 -0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00001 0.00001 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D3 -0.00480 -0.00000 0.00000 -0.00001 -0.00001 -0.00481 D4 3.12487 -0.00000 0.00000 -0.00001 -0.00001 3.12486 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 -0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00411 -0.00000 0.00000 -0.00001 -0.00001 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 0.00000 0.00000 0.00001 0.00001 -3.12614 D24 -0.00322 0.00000 0.00000 0.00001 0.00001 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00001 0.00001 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00001 -0.00001 -0.00969 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 -0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00001 0.00001 1.88658 D64 -1.23761 0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00001 0.00001 -2.23445 D66 0.92455 -0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 0.00000 0.00000 0.00001 0.00001 -0.14731 D68 3.01169 -0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12959 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00001 0.00001 0.00369 D86 -3.12476 0.00000 0.00000 0.00001 0.00001 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95825 0.00000 0.00000 0.00005 0.00005 -2.95819 D90 0.18620 0.00000 0.00000 0.00005 0.00005 0.18626 D91 0.20050 0.00000 0.00000 0.00006 0.00006 0.20056 D92 -2.93823 0.00000 0.00000 0.00006 0.00006 -2.93817 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.760319D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748111 -1.666346 2.622486 2 9 0 -3.555399 -0.966403 1.769299 3 9 0 -6.962337 -0.892117 -1.447331 4 8 0 -0.771059 0.250103 -1.225936 5 7 0 -2.107290 1.983599 0.748219 6 7 0 1.548477 -1.080829 0.259658 7 7 0 -1.831400 2.689222 -0.369674 8 7 0 -3.692638 3.487780 0.625264 9 7 0 8.589018 0.983231 -1.724631 10 6 0 -1.492580 -0.226753 -0.115881 11 6 0 -0.878226 -1.597554 0.293017 12 6 0 -1.353534 0.788757 1.046292 13 6 0 -2.971504 -0.419544 -0.464815 14 6 0 -0.803506 -2.546902 -0.904040 15 6 0 0.481441 -1.427266 0.908643 16 6 0 -3.932299 -0.775420 0.481628 17 6 0 -3.422677 -0.232985 -1.772409 18 6 0 2.645161 -0.978011 1.082927 19 6 0 -5.275447 -0.939933 0.183829 20 6 0 -4.760320 -0.388439 -2.123520 21 6 0 -3.225110 2.461886 1.316268 22 6 0 2.398286 -1.257580 2.404489 23 6 0 -5.667544 -0.739287 -1.133403 24 6 0 3.930256 -0.573916 0.500099 25 6 0 -2.810316 3.580030 -0.396377 26 6 0 5.129171 -0.655889 1.223939 27 6 0 3.962946 -0.088708 -0.816005 28 6 0 6.328595 -0.255251 0.657045 29 6 0 5.157632 0.313154 -1.393412 30 6 0 6.348406 0.233660 -0.657670 31 6 0 7.583535 0.646736 -1.246546 32 1 0 -1.543336 -2.020634 1.053527 33 1 0 -0.298606 1.051328 1.156142 34 1 0 -1.723741 0.385138 1.987497 35 1 0 -0.125569 -2.143521 -1.657490 36 1 0 -1.792202 -2.676841 -1.352152 37 1 0 -0.433341 -3.525588 -0.587619 38 1 0 -0.968635 1.203502 -1.299703 39 1 0 -2.689895 0.035162 -2.525501 40 1 0 -5.988764 -1.212166 0.953032 41 1 0 -5.102123 -0.241737 -3.142309 42 1 0 -3.647410 2.040630 2.217573 43 1 0 3.080207 -1.234536 3.243038 44 1 0 -2.879193 4.322339 -1.179269 45 1 0 5.130940 -1.048457 2.236090 46 1 0 3.033756 -0.030990 -1.373107 47 1 0 7.253822 -0.322687 1.220345 48 1 0 5.177838 0.690853 -2.410765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442753 0.000000 3 F 8.752934 4.686091 0.000000 4 O 4.559716 4.266599 6.299651 0.000000 5 N 4.998829 3.441240 6.054888 2.947509 0.000000 6 N 2.562494 5.323689 8.682360 3.059186 4.795210 7 N 5.880296 4.572852 6.349319 2.794067 1.350446 8 N 7.090427 4.600803 5.845518 4.737627 2.188837 9 N 9.348663 12.786535 15.666475 9.401979 11.023916 10 C 3.819919 2.890711 5.668661 1.407197 2.451569 11 C 2.841854 3.121701 6.367328 2.394272 3.813459 12 C 3.595668 2.907152 6.364131 2.406750 1.443829 13 C 4.992142 2.373026 4.137077 2.422744 2.827263 14 C 3.952124 4.149414 6.400365 2.815654 4.995524 15 C 1.750866 4.153216 7.826036 2.989775 4.285004 16 C 5.223338 1.355221 3.593833 3.736430 3.318722 17 C 6.226163 3.619283 3.615152 2.750106 3.605143 18 C 2.538276 6.238444 9.935472 4.302287 5.609719 19 C 6.538959 2.339440 2.347034 4.867559 4.347735 20 C 7.382441 4.115813 2.357923 4.138550 4.572966 21 C 5.876648 3.473829 5.731813 4.168590 1.341998 22 C 1.713969 5.994549 10.128739 5.049539 5.792123 23 C 7.491781 3.597001 1.341043 4.996300 4.861072 24 C 3.977936 7.602627 11.069883 5.075487 6.561585 25 C 7.021424 5.090712 6.192244 3.991885 2.086369 26 C 4.708572 8.707215 12.385316 6.452552 7.717485 27 C 4.964608 7.998729 10.972960 4.763785 6.602198 28 C 6.082429 9.971769 13.471557 7.362478 8.728397 29 C 6.284086 9.357185 12.179869 5.931391 7.756033 30 C 6.762600 10.267214 13.381585 7.142128 8.748577 31 C 8.187966 11.652184 14.628424 8.364030 9.983906 32 H 2.799622 2.381624 6.073995 3.308869 4.055261 33 H 3.260603 3.879935 7.413525 2.557239 2.075299 34 H 3.274424 2.286754 6.393146 3.354398 2.058640 35 H 4.394225 4.989211 6.953529 2.516413 5.171825 36 H 4.824111 3.972143 5.470338 3.102526 5.121576 37 H 3.893249 4.674584 7.092394 3.844131 5.910813 38 H 5.154301 4.562742 6.351211 0.976446 2.469630 39 H 6.420031 4.494167 4.502894 2.327445 3.853969 40 H 6.955490 2.578363 2.609984 5.840425 5.031968 41 H 8.335923 5.200134 2.599296 4.761565 5.390488 42 H 5.764220 3.041654 5.746414 4.830853 2.129372 43 H 2.451574 6.802578 11.089162 6.083431 6.594743 44 H 7.967122 6.092791 6.628309 4.585795 3.127420 45 H 4.443003 8.699259 12.642760 6.964587 7.987433 46 H 4.885011 7.359801 10.033390 3.818022 5.915145 47 H 6.789381 10.842277 14.475494 8.408989 9.652578 48 H 7.107213 9.822874 12.280791 6.081731 8.045089 6 7 8 9 10 6 N 0.000000 7 N 5.102246 0.000000 8 N 6.962409 2.256502 0.000000 9 N 7.600458 10.645723 12.752797 0.000000 10 C 3.180959 2.946544 4.380331 10.280600 0.000000 11 C 2.481331 4.441189 5.821677 10.017987 1.556832 12 C 3.540595 2.417661 3.596303 10.323283 1.549594 13 C 4.625191 3.312600 4.120132 11.713265 1.531712 14 C 3.005892 5.362753 6.863180 10.067508 2.545410 15 C 1.296058 4.891708 6.454526 8.858748 2.527378 16 C 5.493765 4.140319 4.272346 12.835256 2.571047 17 C 5.436958 3.610973 4.434614 12.073205 2.543502 18 C 1.375158 5.966427 7.766623 6.859905 4.372920 19 C 6.825800 5.033746 4.722795 14.126718 3.861158 20 C 6.779370 4.596363 4.870404 13.425550 3.838605 21 C 6.037746 2.199207 1.322319 12.288494 3.504495 22 C 2.313810 6.415877 7.923600 7.771488 4.749074 23 C 7.357189 5.201342 4.986106 14.372410 4.327629 24 C 2.446966 6.678417 8.638376 5.392420 5.468738 25 C 6.415065 1.323830 1.353053 11.766581 4.038155 26 C 3.732531 7.885361 9.764871 4.832320 6.769554 27 C 2.823299 6.441316 8.571843 4.834790 5.501999 28 C 4.867137 8.735536 10.697494 3.509378 7.859325 29 C 4.207354 7.452537 9.616682 3.511854 6.793298 30 C 5.060503 8.545289 10.632863 2.592412 7.873155 31 C 6.455622 9.673761 11.778254 1.163095 9.187886 32 H 3.327577 4.928614 5.928367 10.927304 2.141986 33 H 2.959982 2.712982 4.211601 9.343091 2.162661 34 H 3.980188 3.297977 3.919007 10.976821 2.202735 35 H 2.758116 5.284292 7.046027 9.258785 2.814121 36 H 4.037985 5.455405 6.747176 11.013836 2.760629 37 H 3.259191 6.373848 7.828245 10.150133 3.496690 38 H 3.739736 1.953633 4.042724 9.569629 1.929141 39 H 5.192913 3.525428 4.780521 11.346986 2.703412 40 H 7.570206 5.852696 5.241099 14.983369 4.725387 41 H 7.517176 5.193810 5.485486 13.818744 4.710446 42 H 6.369787 3.226828 2.152147 12.899195 3.902477 43 H 3.357138 7.250617 8.661664 7.742300 5.762668 44 H 7.132251 2.102471 2.148144 11.956878 4.873164 45 H 4.091622 8.320723 10.051255 5.636787 7.076579 46 H 2.444205 5.663583 7.849815 5.658016 4.701771 47 H 5.835123 9.702629 11.605979 3.487271 8.848403 48 H 4.841722 7.568946 9.783946 3.491764 7.113575 11 12 13 14 15 11 C 0.000000 12 C 2.547121 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069004 0.000000 15 C 1.502228 2.880423 3.850289 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853254 4.482003 17 C 3.549967 3.642854 1.395767 3.601157 4.884310 18 C 3.663611 4.371770 5.852719 4.278173 2.216729 19 C 4.447465 4.371912 2.449428 4.874840 5.822767 20 C 4.729933 4.799968 2.439699 4.669312 6.144041 21 C 4.799371 2.524885 3.396941 5.990149 5.387966 22 C 3.912727 4.484234 6.145719 4.781234 2.437344 23 C 5.070391 5.069189 2.796047 5.194126 6.515619 24 C 4.920591 5.483943 6.970594 5.317216 3.576232 25 C 5.569166 3.463338 4.003406 6.467171 6.132842 26 C 6.151599 6.644097 8.278206 6.580341 4.721846 27 C 5.190712 5.701145 6.951215 5.363724 4.109382 28 C 7.339793 7.762510 9.368959 7.652158 5.968762 29 C 6.551826 6.969479 8.214742 6.629824 5.495023 30 C 7.515408 7.907687 9.344763 7.677374 6.295498 31 C 8.888672 9.227593 10.637524 8.981041 7.706235 32 H 1.095328 2.815805 2.628405 2.157864 2.114900 33 H 2.845614 1.092650 3.454758 4.176905 2.610202 34 H 2.741756 1.088957 2.866750 4.219559 3.051485 35 H 2.160799 4.173320 3.534674 1.090872 2.732494 36 H 2.169515 4.237374 2.696945 1.093255 3.441233 37 H 2.165815 4.704253 4.013086 1.093147 2.734700 38 H 3.223484 2.413267 2.709761 3.774831 3.728331 39 H 3.727191 3.887348 2.128965 3.585339 4.897899 40 H 5.167373 5.049529 3.426717 5.667198 6.473932 41 H 5.610795 5.714737 3.426387 5.366725 6.999420 42 H 4.960714 2.863731 3.701961 6.235200 5.548605 43 H 4.950111 5.345789 7.143920 5.831277 3.498589 44 H 6.420019 4.446005 4.796293 7.181275 6.979341 45 H 6.339330 6.843930 8.563878 6.879201 4.850098 46 H 4.531412 5.076790 6.085977 4.612420 3.697334 47 H 8.283443 8.680563 10.363708 8.624424 6.868944 48 H 7.015921 7.390510 8.451714 6.966330 6.128706 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607994 6.747345 0.000000 19 C 1.385567 2.785570 7.971566 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417146 4.103814 6.807894 4.130214 4.723702 22 C 6.633716 7.237395 1.373183 7.994900 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387978 24 C 7.865158 7.703645 1.467805 9.218403 9.079861 25 C 4.582541 4.099699 7.261288 5.181078 4.747029 26 C 9.092610 9.071442 2.508776 10.460334 10.444092 27 C 8.030586 7.448688 2.476563 9.331246 8.825803 28 C 10.275567 10.049380 3.777756 11.633852 11.432992 29 C 9.344924 8.606021 3.756578 10.625773 9.969506 30 C 10.392745 9.845531 4.267535 11.713215 11.222278 31 C 11.731306 11.053830 5.696823 13.035218 12.418189 32 H 2.754046 3.835822 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576219 5.447886 5.721539 34 H 2.914149 4.171972 4.665161 4.198053 5.169109 35 H 4.575885 3.812385 4.067585 5.600029 4.977792 36 H 3.399731 2.967743 5.339084 4.184386 3.826424 37 H 4.577053 4.602292 4.331056 5.543170 5.560885 38 H 3.984041 2.882581 4.847210 5.034264 4.194023 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638076 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084566 42 H 3.320362 4.597803 7.070790 3.958582 5.097454 43 H 7.550590 8.273168 2.218366 8.902950 9.538852 44 H 5.463951 4.625816 7.983091 5.940672 5.159620 45 H 9.235528 9.481425 2.741139 10.607377 10.829536 46 H 7.247078 6.471922 2.660820 8.502534 7.838272 47 H 11.219624 11.088384 4.657047 12.587213 12.470981 48 H 9.670082 8.673513 4.626602 10.893234 10.000718 21 22 23 24 25 21 C 0.000000 22 C 6.829439 0.000000 23 C 4.713160 8.822864 0.000000 24 C 7.815464 2.537918 9.737219 0.000000 25 C 2.086972 7.640475 5.231009 7.968327 0.000000 26 C 8.917570 3.035369 11.051384 1.402877 9.143516 27 C 7.919613 3.766431 9.657657 1.403077 7.714454 28 C 9.954430 4.416509 12.138671 2.424502 9.966883 29 C 9.068063 4.950278 10.879323 2.424609 8.669184 30 C 10.025649 5.215752 12.064660 2.800011 9.754418 31 C 11.255647 6.621426 13.323849 4.229327 10.833242 32 H 4.794829 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763330 6.105228 4.577672 3.887587 34 H 2.649064 4.456850 5.153439 5.924509 4.131686 35 H 6.297632 4.863581 5.741083 4.854747 6.446496 36 H 5.964915 5.804037 4.338231 6.371785 6.410811 37 H 6.875216 4.702626 5.954682 5.379264 7.495091 38 H 3.676753 5.578004 5.087419 5.513404 3.139374 39 H 4.575438 7.201776 3.376996 7.304220 4.136878 40 H 4.611765 8.511839 2.163332 9.949847 5.906655 41 H 5.541811 9.383765 2.145451 9.744811 5.234350 42 H 1.080808 6.889381 4.799783 8.197962 3.146937 43 H 7.558637 1.081069 9.793960 2.946645 8.433483 44 H 3.131877 8.475294 5.779019 8.553489 1.081059 45 H 9.110002 2.745812 11.316197 2.163445 9.561188 46 H 7.254004 4.022260 8.733371 2.146481 6.938778 47 H 10.843019 5.084530 13.140601 3.409980 10.914754 48 H 9.361456 5.891432 11.013594 3.410165 8.730160 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127531 8.077195 7.505801 8.383892 33 H 5.690339 4.832171 6.773185 6.067591 6.938391 34 H 6.973461 6.357874 8.186593 7.667400 8.495847 35 H 6.174786 4.652560 7.111882 5.832427 6.968715 36 H 7.656755 6.333057 8.709093 7.565841 8.673109 37 H 6.516016 5.584948 7.613677 6.829657 7.754286 38 H 6.856336 5.120963 7.694568 6.191336 7.408906 39 H 8.699061 6.870081 9.567973 7.933636 9.231419 40 H 11.135139 10.169965 12.358018 11.492368 12.525595 41 H 11.131713 9.360053 12.045604 10.422529 11.726639 42 H 9.235091 8.464881 10.355047 9.672236 10.556918 43 H 2.934254 4.309058 4.265956 5.311093 5.296437 44 H 9.730985 8.148875 10.445561 8.983873 10.106333 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250137 3.316147 0.000000 34 H 9.856614 2.587003 1.779317 0.000000 35 H 8.208818 3.061826 4.260696 4.715316 0.000000 36 H 9.947952 2.505960 4.735146 4.531408 1.776324 37 H 9.061610 2.488038 4.899695 4.856967 1.774671 38 H 8.570439 4.032745 2.550152 3.470676 3.470063 39 H 10.370782 4.283730 4.506146 4.628508 3.475036 40 H 13.874471 4.519463 6.127198 4.670323 6.485314 41 H 12.857263 5.782256 6.574380 6.174249 5.530602 42 H 11.835421 4.719746 3.649636 2.548351 6.702731 43 H 6.631403 5.175815 4.582214 5.222800 5.926081 44 H 11.089782 6.855889 4.776306 5.183149 7.044040 45 H 4.584501 6.847594 5.920756 7.007399 6.632497 46 H 4.601719 5.549505 4.321244 5.839572 3.811167 47 H 2.670963 8.961074 7.676666 9.038040 8.127286 48 H 2.672963 8.032911 6.545548 8.189625 6.060299 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812265 0.000000 39 H 3.088295 4.639651 2.414609 0.000000 40 H 5.007023 6.211944 6.009323 4.953640 0.000000 41 H 4.482184 6.253610 4.750751 2.505188 4.301126 42 H 6.199942 7.012997 4.499762 5.237890 4.202580 43 H 6.851013 5.680482 6.555429 8.257255 9.353655 44 H 7.085194 8.241493 3.659492 4.497562 6.696782 45 H 7.965990 6.713474 7.401213 9.220219 11.194680 46 H 5.503711 4.984974 4.189092 5.838884 9.392122 47 H 9.694861 8.521724 8.734339 10.631883 13.275116 48 H 7.813032 7.251728 6.267087 7.895841 11.816497 41 42 43 44 45 41 H 0.000000 42 H 6.004476 0.000000 43 H 10.426353 7.552425 0.000000 44 H 5.442953 4.163520 9.270928 0.000000 45 H 11.588509 9.306032 2.292177 10.230951 0.000000 46 H 8.328686 7.862734 4.770689 7.345204 4.296478 47 H 13.103766 11.198955 4.726712 11.402298 2.462744 48 H 10.348066 10.056262 6.330297 8.923005 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864514 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4989386621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4445902785 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000001 -0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2796. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2415 759. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2796. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 809 242. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000216 0.000000057 -0.000000276 2 9 0.000000224 -0.000000214 0.000000268 3 9 -0.000000165 0.000000913 0.000000820 4 8 0.000000030 0.000000306 0.000000217 5 7 0.000000355 -0.000000037 0.000000989 6 7 0.000000373 0.000000427 -0.000000620 7 7 -0.000000140 -0.000000123 0.000000427 8 7 0.000000057 -0.000000454 0.000001068 9 7 -0.000000072 -0.000000158 -0.000000981 10 6 0.000000021 0.000000136 0.000000082 11 6 -0.000000289 0.000000102 -0.000000465 12 6 0.000000231 -0.000000277 0.000000414 13 6 -0.000000051 0.000000345 0.000000396 14 6 -0.000000317 0.000000203 -0.000000636 15 6 0.000000067 -0.000001144 -0.000000353 16 6 -0.000000101 0.000000116 0.000000510 17 6 -0.000000381 0.000000719 0.000000321 18 6 -0.000000068 -0.000000313 -0.000000321 19 6 -0.000000014 0.000000345 0.000000507 20 6 -0.000000337 0.000000897 0.000000665 21 6 0.000000385 0.000000187 0.000001313 22 6 0.000000460 -0.000001405 -0.000000980 23 6 -0.000000275 0.000000714 0.000000541 24 6 0.000000039 -0.000000396 -0.000000547 25 6 0.000000655 0.000000942 0.000001960 26 6 -0.000000056 -0.000000783 -0.000000929 27 6 -0.000000203 -0.000000155 -0.000000441 28 6 0.000000025 -0.000000718 -0.000000686 29 6 -0.000000307 -0.000000057 -0.000000824 30 6 -0.000000032 -0.000000305 -0.000000792 31 6 0.000000020 -0.000000252 -0.000001025 32 1 -0.000000047 -0.000000142 -0.000000215 33 1 0.000000392 -0.000000336 0.000000348 34 1 0.000000312 -0.000000469 0.000000427 35 1 -0.000000368 0.000000456 -0.000000534 36 1 -0.000000413 0.000000476 -0.000000440 37 1 -0.000000327 0.000000152 -0.000000799 38 1 -0.000000129 0.000000477 0.000000500 39 1 -0.000000337 0.000000859 0.000000405 40 1 0.000000044 0.000000189 0.000000547 41 1 -0.000000447 0.000001203 0.000000707 42 1 0.000000517 -0.000000335 0.000001084 43 1 0.000000245 -0.000001178 -0.000000912 44 1 0.000000189 0.000000469 0.000001547 45 1 0.000000256 -0.000000911 -0.000001079 46 1 -0.000000182 0.000000088 -0.000000459 47 1 0.000000199 -0.000000836 -0.000001121 48 1 -0.000000252 0.000000226 -0.000000627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001960 RMS 0.000000573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000442 RMS 0.000000112 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= 9.09D-12 DEPred=-2.76D-11 R=-3.29D-01 Trust test=-3.29D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.79889283D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37649 0.62351 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 -0.00000 0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 0.00000 -0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 -0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 -0.00000 0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 0.00000 2.59867 R12 2.50168 0.00000 -0.00000 0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 0.00000 2.19793 R16 2.94199 -0.00000 -0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 -0.00000 -0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 -0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 -0.00000 0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 -0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 -0.00000 0.00000 -0.00000 2.62987 R31 2.04930 0.00000 -0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 -0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 -0.00000 0.00000 2.04807 R36 2.62290 -0.00000 -0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 -0.00000 0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 -0.00000 0.00000 2.04243 R39 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 -0.00000 0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 -0.00000 0.00000 -0.00000 2.05094 R49 2.64938 0.00000 -0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 -0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 0.00000 1.91170 A5 2.26842 -0.00000 -0.00000 0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 -0.00000 0.00000 1.95712 A7 1.78977 -0.00000 -0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 -0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 -0.00000 0.00000 1.90713 A14 1.91769 0.00000 -0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 -0.00000 0.00000 -0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 -0.00000 0.00000 1.92501 A19 1.91059 -0.00000 0.00000 -0.00000 0.00000 1.91059 A20 1.88478 0.00000 -0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 -0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 0.00000 -0.00000 1.95500 A26 1.90753 0.00000 -0.00000 0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 -0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 -0.00000 0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 0.00000 -0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 -0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 -0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 -0.00000 0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 -0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 -0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 0.00000 -0.00000 0.00000 -0.00000 2.09660 A45 2.00156 0.00000 -0.00000 0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 -0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 -0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 -0.00000 0.00000 2.06749 A52 2.12328 -0.00000 -0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 -0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 -0.00000 0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 -0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 -0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 -0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 -0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 0.00000 2.08622 A62 2.12766 0.00000 -0.00000 0.00000 -0.00000 2.12766 A63 2.12618 -0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 -0.00000 0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 -0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 0.00000 2.09853 A71 2.07661 -0.00000 -0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 -0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 -0.00000 -0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 -0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 0.00000 2.09081 A79 2.10281 0.00000 -0.00000 0.00000 0.00000 2.10281 A80 2.08956 0.00000 -0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D1 0.00527 -0.00000 -0.00001 0.00000 -0.00001 0.00526 D2 -3.12072 -0.00000 -0.00000 0.00000 -0.00000 -3.12072 D3 -0.00481 0.00000 0.00001 -0.00000 0.00001 -0.00480 D4 3.12486 0.00000 0.00001 -0.00000 0.00001 3.12487 D5 -2.84284 0.00000 -0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 -0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 0.00000 0.00000 -0.00000 0.00000 3.00362 D9 0.01504 0.00000 0.00000 -0.00000 0.00000 0.01504 D10 -1.01687 0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 -0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 -0.00000 0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99060 D19 0.15702 -0.00000 -0.00000 0.00000 -0.00000 0.15702 D20 -0.00412 0.00000 0.00001 -0.00000 0.00001 -0.00412 D21 3.12128 -0.00000 -0.00000 0.00000 -0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D23 -3.12614 -0.00000 -0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 -0.00000 -0.00001 0.00000 -0.00001 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 0.00000 3.13082 D26 0.01894 -0.00000 -0.00000 0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 -0.00000 0.00000 -0.00000 -3.12899 D28 -0.00969 0.00000 0.00001 -0.00000 0.00001 -0.00968 D29 3.13964 -0.00000 -0.00000 0.00000 -0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99482 -0.00000 -0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 -0.00000 0.00000 -2.98587 D34 -0.83183 0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 -0.00000 0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 -0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04855 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 -0.00001 -0.00000 -0.00001 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 0.00000 -1.23761 D65 -2.23445 -0.00000 -0.00001 -0.00000 -0.00001 -2.23446 D66 0.92454 0.00000 0.00000 -0.00000 0.00000 0.92454 D67 -0.14731 -0.00000 -0.00001 -0.00000 -0.00001 -0.14732 D68 3.01168 0.00000 0.00000 -0.00000 0.00000 3.01168 D69 -0.00364 -0.00000 -0.00000 0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 -0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 -0.00000 0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 -0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 -0.00000 0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 -0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 -0.00000 0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 -0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 -0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 0.00000 -0.00693 D85 0.00369 -0.00000 -0.00001 0.00000 -0.00001 0.00368 D86 -3.12476 -0.00000 -0.00000 0.00000 -0.00000 -3.12476 D87 3.12872 -0.00000 -0.00000 0.00000 -0.00000 3.12872 D88 0.00028 0.00000 -0.00000 0.00000 -0.00000 0.00028 D89 -2.95819 -0.00000 -0.00003 0.00000 -0.00003 -2.95823 D90 0.18626 -0.00000 -0.00003 -0.00000 -0.00003 0.18622 D91 0.20056 -0.00000 -0.00004 0.00000 -0.00004 0.20053 D92 -2.93817 -0.00000 -0.00004 -0.00000 -0.00004 -2.93821 D93 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 -0.00000 0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00000 -0.00000 -0.00000 0.02616 D103 0.00902 0.00000 -0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 -0.00000 0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 -0.00000 0.00000 -0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 0.00000 -0.00000 -3.13920 D111 3.12314 -0.00000 0.00000 -0.00000 0.00000 3.12314 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D116 0.00011 0.00000 -0.00000 0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 -0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 -0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.566513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666343 2.622482 2 9 0 -3.555398 -0.966410 1.769295 3 9 0 -6.962338 -0.892109 -1.447332 4 8 0 -0.771059 0.250107 -1.225936 5 7 0 -2.107289 1.983595 0.748227 6 7 0 1.548477 -1.080828 0.259655 7 7 0 -1.831403 2.689222 -0.369664 8 7 0 -3.692638 3.487775 0.625282 9 7 0 8.589021 0.983221 -1.724634 10 6 0 -1.492579 -0.226753 -0.115883 11 6 0 -0.878226 -1.597556 0.293010 12 6 0 -1.353533 0.788752 1.046294 13 6 0 -2.971504 -0.419542 -0.464817 14 6 0 -0.803505 -2.546900 -0.904050 15 6 0 0.481441 -1.427268 0.908638 16 6 0 -3.932298 -0.775422 0.481625 17 6 0 -3.422678 -0.232977 -1.772410 18 6 0 2.645160 -0.978010 1.082926 19 6 0 -5.275447 -0.939932 0.183826 20 6 0 -4.760321 -0.388429 -2.123521 21 6 0 -3.225108 2.461879 1.316281 22 6 0 2.398284 -1.257582 2.404487 23 6 0 -5.667545 -0.739280 -1.133404 24 6 0 3.930255 -0.573914 0.500099 25 6 0 -2.810317 3.580032 -0.396359 26 6 0 5.129165 -0.655850 1.223953 27 6 0 3.962953 -0.088746 -0.816020 28 6 0 6.328589 -0.255214 0.657058 29 6 0 5.157639 0.313113 -1.393428 30 6 0 6.348408 0.233656 -0.657672 31 6 0 7.583537 0.646729 -1.246548 32 1 0 -1.543336 -2.020638 1.053518 33 1 0 -0.298605 1.051322 1.156144 34 1 0 -1.723738 0.385128 1.987497 35 1 0 -0.125567 -2.143517 -1.657499 36 1 0 -1.792200 -2.676837 -1.352164 37 1 0 -0.433341 -3.525587 -0.587631 38 1 0 -0.968635 1.203507 -1.299700 39 1 0 -2.689897 0.035172 -2.525502 40 1 0 -5.988763 -1.212168 0.953028 41 1 0 -5.102125 -0.241722 -3.142309 42 1 0 -3.647406 2.040620 2.217585 43 1 0 3.080203 -1.234543 3.243036 44 1 0 -2.879196 4.322344 -1.179249 45 1 0 5.130929 -1.048383 2.236117 46 1 0 3.033767 -0.031056 -1.373132 47 1 0 7.253811 -0.322620 1.220370 48 1 0 5.177850 0.690780 -2.410792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442745 0.000000 3 F 8.752930 4.686091 0.000000 4 O 4.559712 4.266599 6.299652 0.000000 5 N 4.998816 3.441239 6.054887 2.947509 0.000000 6 N 2.562494 5.323687 8.682361 3.059185 4.795208 7 N 5.880286 4.572849 6.349315 2.794067 1.350446 8 N 7.090413 4.600800 5.845515 4.737629 2.188837 9 N 9.348665 12.786536 15.666477 9.401981 11.023921 10 C 3.819914 2.890711 5.668661 1.407197 2.451569 11 C 2.841854 3.121700 6.367328 2.394272 3.813458 12 C 3.595657 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149414 6.400368 2.815655 4.995524 15 C 1.750866 4.153214 7.826036 2.989774 4.285002 16 C 5.223333 1.355221 3.593832 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238441 9.935472 4.302286 5.609714 19 C 6.538954 2.339440 2.347033 4.867560 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572966 21 C 5.876633 3.473828 5.731813 4.168592 1.341998 22 C 1.713969 5.994545 10.128737 5.049538 5.792116 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602625 11.069883 5.075486 6.561582 25 C 7.021412 5.090710 6.192242 3.991888 2.086369 26 C 4.708572 8.707208 12.385315 6.452546 7.717464 27 C 4.964609 7.998733 10.972963 4.763792 6.602219 28 C 6.082430 9.971763 13.471556 7.362474 8.728380 29 C 6.284087 9.357190 12.179873 5.931398 7.756054 30 C 6.762601 10.267214 13.381587 7.142129 8.748580 31 C 8.187967 11.652184 14.628425 8.364031 9.983910 32 H 2.799622 2.381622 6.073995 3.308868 4.055259 33 H 3.260591 3.879935 7.413525 2.557238 2.075300 34 H 3.274410 2.286754 6.393146 3.354398 2.058640 35 H 4.394228 4.989212 6.953534 2.516415 5.171827 36 H 4.824113 3.972144 5.470342 3.102526 5.121577 37 H 3.893255 4.674583 7.092397 3.844132 5.910813 38 H 5.154295 4.562741 6.351210 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327446 3.853970 40 H 6.955485 2.578363 2.609984 5.840426 5.031966 41 H 8.335921 5.200134 2.599296 4.761566 5.390487 42 H 5.764204 3.041653 5.746415 4.830854 2.129372 43 H 2.451573 6.802574 11.089159 6.083430 6.594737 44 H 7.967111 6.092789 6.628306 4.585797 3.127419 45 H 4.443003 8.699247 12.642757 6.964578 7.987397 46 H 4.885012 7.359812 10.033396 3.818039 5.915188 47 H 6.789381 10.842268 14.475491 8.408981 9.652551 48 H 7.107215 9.822883 12.280796 6.081743 8.045124 6 7 8 9 10 6 N 0.000000 7 N 5.102245 0.000000 8 N 6.962407 2.256502 0.000000 9 N 7.600457 10.645732 12.752805 0.000000 10 C 3.180958 2.946543 4.380331 10.280602 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540592 2.417661 3.596303 10.323286 1.549594 13 C 4.625191 3.312598 4.120131 11.713267 1.531712 14 C 3.005894 5.362753 6.863181 10.067505 2.545410 15 C 1.296058 4.891707 6.454524 8.858749 2.527377 16 C 5.493764 4.140316 4.272344 12.835257 2.571047 17 C 5.436959 3.610970 4.434614 12.073207 2.543502 18 C 1.375158 5.966424 7.766618 6.859905 4.372918 19 C 6.825800 5.033742 4.722791 14.126719 3.861158 20 C 6.779372 4.596359 4.870403 13.425553 3.838605 21 C 6.037743 2.199207 1.322319 12.288500 3.504496 22 C 2.313810 6.415873 7.923593 7.771490 4.749072 23 C 7.357190 5.201338 4.986104 14.372412 4.327629 24 C 2.446966 6.678417 8.638373 5.392421 5.468737 25 C 6.415064 1.323830 1.353053 11.766590 4.038156 26 C 3.732533 7.885342 9.764847 4.832320 6.769548 27 C 2.823295 6.441343 8.571868 4.834790 5.502005 28 C 4.867138 8.735521 10.697475 3.509378 7.859320 29 C 4.207351 7.452563 9.616708 3.511855 6.793304 30 C 5.060503 8.545294 10.632867 2.592412 7.873156 31 C 6.455622 9.673769 11.778261 1.163095 9.187887 32 H 3.327578 4.928612 5.928364 10.927303 2.141985 33 H 2.959978 2.712984 4.211601 9.343094 2.162661 34 H 3.980183 3.297977 3.919007 10.976822 2.202735 35 H 2.758117 5.284294 7.046030 9.258782 2.814123 36 H 4.037986 5.455404 6.747177 11.013832 2.760630 37 H 3.259194 6.373848 7.828245 10.150130 3.496690 38 H 3.739736 1.953634 4.042726 9.569633 1.929140 39 H 5.192915 3.525426 4.780522 11.346989 2.703412 40 H 7.570205 5.852692 5.241095 14.983371 4.725388 41 H 7.517178 5.193806 5.485485 13.818747 4.710446 42 H 6.369783 3.226828 2.152147 12.899199 3.902478 43 H 3.357138 7.250615 8.661657 7.742305 5.762666 44 H 7.132251 2.102471 2.148144 11.956889 4.873165 45 H 4.091627 8.320688 10.051212 5.636786 7.076569 46 H 2.444198 5.663633 7.849864 5.658017 4.701785 47 H 5.835125 9.702604 11.605947 3.487271 8.848395 48 H 4.841718 7.568989 9.783992 3.491764 7.113586 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482002 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371765 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396942 5.990150 5.387963 22 C 3.912727 4.484228 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483940 6.970593 5.317217 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132841 26 C 6.151602 6.644080 8.278202 6.580353 4.721848 27 C 5.190709 5.701161 6.951220 5.363711 4.109381 28 C 7.339795 7.762497 9.368956 7.652166 5.968764 29 C 6.551823 6.969493 8.214747 6.629812 5.495021 30 C 7.515408 7.907687 9.344764 7.677373 6.295498 31 C 8.888671 9.227595 10.637525 8.981038 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051481 35 H 2.160799 4.173320 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897901 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610795 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701962 6.235200 5.548601 43 H 4.950110 5.345784 7.143918 5.831278 3.498589 44 H 6.420019 4.446006 4.796293 7.181278 6.979341 45 H 6.339337 6.843901 8.563872 6.879223 4.850102 46 H 4.531406 5.076821 6.085987 4.612393 3.697330 47 H 8.283446 8.680542 10.363702 8.624438 6.868946 48 H 7.015916 7.390535 8.451722 6.966309 6.128703 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417146 4.103815 6.807887 4.130214 4.723703 22 C 6.633713 7.237394 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703646 1.467805 9.218403 9.079862 25 C 4.582540 4.099700 7.261284 5.181076 4.747029 26 C 9.092605 9.071440 2.508776 10.460330 10.444091 27 C 8.030591 7.448693 2.476563 9.331251 8.825808 28 C 10.275563 10.049379 3.777757 11.633849 11.432992 29 C 9.344929 8.606026 3.756578 10.625777 9.969510 30 C 10.392745 9.845532 4.267535 11.713216 11.222280 31 C 11.731307 11.053831 5.696823 13.035219 12.418191 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576213 5.447885 5.721538 34 H 2.914149 4.171973 4.665154 4.198053 5.169110 35 H 4.575887 3.812389 4.067587 5.600032 4.977796 36 H 3.399733 2.967746 5.339086 4.184389 3.826428 37 H 4.577054 4.602294 4.331060 5.543171 5.560888 38 H 3.984040 2.882580 4.847209 5.034264 4.194022 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320363 4.597805 7.070782 3.958583 5.097456 43 H 7.550587 8.273167 2.218366 8.902946 9.538850 44 H 5.463950 4.625816 7.983088 5.940669 5.159619 45 H 9.235520 9.481422 2.741140 10.607371 10.829534 46 H 7.247087 6.471930 2.660819 8.502542 7.838279 47 H 11.219617 11.088381 4.657048 12.587208 12.470979 48 H 9.670090 8.673520 4.626602 10.893241 10.000724 21 22 23 24 25 21 C 0.000000 22 C 6.829430 0.000000 23 C 4.713160 8.822862 0.000000 24 C 7.815460 2.537919 9.737219 0.000000 25 C 2.086972 7.640469 5.231008 7.968326 0.000000 26 C 8.917546 3.035367 11.051382 1.402877 9.143494 27 C 7.919634 3.766434 9.657661 1.403077 7.714482 28 C 9.954411 4.416508 12.138670 2.424502 9.966865 29 C 9.068085 4.950281 10.879327 2.424609 8.669212 30 C 10.025651 5.215753 12.064661 2.800011 9.754423 31 C 11.255651 6.621428 13.323851 4.229328 10.833250 32 H 4.794826 4.236005 4.840827 5.688540 5.922405 33 H 3.252651 3.763324 6.105228 4.577668 3.887588 34 H 2.649063 4.456842 5.153439 5.924505 4.131686 35 H 6.297634 4.863582 5.741087 4.854747 6.446500 36 H 5.964917 5.804038 4.338235 6.371786 6.410814 37 H 6.875216 4.702628 5.954684 5.379266 7.495093 38 H 3.676755 5.578002 5.087419 5.513404 3.139377 39 H 4.575440 7.201776 3.376996 7.304221 4.136880 40 H 4.611764 8.511836 2.163332 9.949846 5.906652 41 H 5.541812 9.383765 2.145451 9.744812 5.234351 42 H 1.080808 6.889371 4.799785 8.197957 3.146937 43 H 7.558629 1.081069 9.793958 2.946646 8.433478 44 H 3.131877 8.475290 5.779017 8.553489 1.081059 45 H 9.109961 2.745808 11.316194 2.163446 9.561147 46 H 7.254046 4.022264 8.733378 2.146481 6.938830 47 H 10.842987 5.084528 13.140597 3.409980 10.914723 48 H 9.361494 5.891436 11.013600 3.410166 8.730208 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812780 6.127528 8.077197 7.505798 8.383891 33 H 5.690318 4.832190 6.773169 6.067608 6.938392 34 H 6.973443 6.357886 8.186579 7.667411 8.495846 35 H 6.174798 4.652544 7.111891 5.832412 6.968713 36 H 7.656766 6.333044 8.709101 7.565829 8.673107 37 H 6.516034 5.584929 7.613690 6.829640 7.754284 38 H 6.856325 5.120978 7.694560 6.191350 7.408909 39 H 8.699060 6.870086 9.567972 7.933641 9.231421 40 H 11.135134 10.169969 12.358015 11.492372 12.525596 41 H 11.131713 9.360056 12.045605 10.422532 11.726641 42 H 9.235066 8.464899 10.355027 9.672255 10.556918 43 H 2.934250 4.309064 4.265955 5.311099 5.296441 44 H 9.730963 8.148905 10.445543 8.983904 10.106339 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250139 3.316146 0.000000 34 H 9.856615 2.587001 1.779317 0.000000 35 H 8.208815 3.061827 4.260695 4.715315 0.000000 36 H 9.947949 2.505960 4.735146 4.531408 1.776324 37 H 9.061607 2.488038 4.899694 4.856965 1.774671 38 H 8.570442 4.032744 2.550152 3.470676 3.470065 39 H 10.370784 4.283730 4.506146 4.628509 3.475040 40 H 13.874472 4.519463 6.127198 4.670323 6.485317 41 H 12.857266 5.782256 6.574380 6.174249 5.530607 42 H 11.835423 4.719743 3.649636 2.548351 6.702733 43 H 6.631407 5.175814 4.582209 5.222793 5.926081 44 H 11.089791 6.855888 4.776306 5.183149 7.044044 45 H 4.584501 6.847600 5.920721 7.007369 6.632519 46 H 4.601720 5.549500 4.321283 5.839598 3.811135 47 H 2.670963 8.961077 7.676641 9.038019 8.127301 48 H 2.672964 8.032906 6.545577 8.189646 6.060275 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088297 4.639654 2.414609 0.000000 40 H 5.007026 6.211945 6.009323 4.953640 0.000000 41 H 4.482188 6.253614 4.750751 2.505188 4.301126 42 H 6.199943 7.012996 4.499764 5.237893 4.202581 43 H 6.851014 5.680483 6.555428 8.257255 9.353651 44 H 7.085196 8.241495 3.659495 4.497563 6.696778 45 H 7.966011 6.713508 7.401195 9.220217 11.194673 46 H 5.503686 4.984937 4.189124 5.838893 9.392130 47 H 9.694874 8.521747 8.734325 10.631881 13.275110 48 H 7.813011 7.251699 6.267112 7.895848 11.816504 41 42 43 44 45 41 H 0.000000 42 H 6.004478 0.000000 43 H 10.426352 7.552415 0.000000 44 H 5.442952 4.163520 9.270924 0.000000 45 H 11.588509 9.305990 2.292164 10.230911 0.000000 46 H 8.328692 7.862771 4.770697 7.345258 4.296478 47 H 13.103765 11.198923 4.726709 11.402267 2.462743 48 H 10.348071 10.056296 6.330305 8.923057 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992109543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448625630 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2296 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 993. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2807 2615. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000167 -0.000000753 -0.000000598 2 9 0.000000185 -0.000000205 0.000000249 3 9 -0.000000297 0.000000891 0.000000773 4 8 -0.000000163 0.000000398 0.000000197 5 7 0.000000315 -0.000000028 0.000000779 6 7 -0.000000224 -0.000000262 -0.000000381 7 7 0.000000101 0.000000177 0.000001077 8 7 0.000000306 0.000000177 0.000001413 9 7 -0.000000205 -0.000000220 -0.000000946 10 6 -0.000000030 0.000000108 0.000000197 11 6 0.000000008 -0.000000032 -0.000000171 12 6 0.000000231 -0.000000158 0.000000429 13 6 -0.000000133 0.000000327 0.000000311 14 6 -0.000000302 0.000000294 -0.000000530 15 6 0.000000081 -0.000000270 -0.000000529 16 6 0.000000056 0.000000168 0.000000347 17 6 -0.000000219 0.000000709 0.000000502 18 6 0.000000144 -0.000000451 -0.000000766 19 6 -0.000000021 0.000000338 0.000000537 20 6 -0.000000321 0.000000910 0.000000580 21 6 0.000000473 -0.000000186 0.000001130 22 6 0.000000276 -0.000000857 -0.000000601 23 6 -0.000000192 0.000000713 0.000000662 24 6 0.000000000 -0.000000422 -0.000000767 25 6 0.000000269 0.000000296 0.000001361 26 6 0.000000171 -0.000000729 -0.000000887 27 6 -0.000000082 -0.000000075 -0.000000600 28 6 0.000000129 -0.000000656 -0.000000993 29 6 -0.000000198 -0.000000042 -0.000000616 30 6 -0.000000139 -0.000000334 -0.000000829 31 6 -0.000000037 -0.000000233 -0.000000938 32 1 0.000000031 -0.000000161 -0.000000328 33 1 0.000000216 -0.000000298 0.000000336 34 1 0.000000335 -0.000000390 0.000000346 35 1 -0.000000404 0.000000417 -0.000000528 36 1 -0.000000376 0.000000475 -0.000000434 37 1 -0.000000347 0.000000187 -0.000000866 38 1 -0.000000070 0.000000382 0.000000455 39 1 -0.000000360 0.000000852 0.000000415 40 1 0.000000053 0.000000190 0.000000557 41 1 -0.000000464 0.000001200 0.000000679 42 1 0.000000463 -0.000000327 0.000001107 43 1 0.000000450 -0.000001095 -0.000000681 44 1 0.000000160 0.000000524 0.000001564 45 1 0.000000253 -0.000001017 -0.000000960 46 1 -0.000000175 0.000000127 -0.000000413 47 1 0.000000167 -0.000000895 -0.000001112 48 1 -0.000000281 0.000000237 -0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001564 RMS 0.000000542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000028 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= -2.73D-12 DEPred=-4.57D-11 R= 5.97D-02 Trust test= 5.97D-02 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.02698657D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 -0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 -0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 -0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 0.00000 0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23445 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14731 D68 3.01168 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95823 0.00000 0.00000 0.00003 0.00003 -2.95820 D90 0.18622 0.00000 0.00000 0.00003 0.00003 0.18625 D91 0.20053 0.00000 0.00000 0.00003 0.00003 0.20056 D92 -2.93821 0.00000 0.00000 0.00003 0.00003 -2.93818 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02616 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12314 0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.703746D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748109 -1.666342 2.622487 2 9 0 -3.555399 -0.966403 1.769298 3 9 0 -6.962338 -0.892111 -1.447330 4 8 0 -0.771058 0.250100 -1.225937 5 7 0 -2.107286 1.983597 0.748219 6 7 0 1.548475 -1.080829 0.259658 7 7 0 -1.831396 2.689220 -0.369675 8 7 0 -3.692634 3.487778 0.625264 9 7 0 8.589015 0.983236 -1.724631 10 6 0 -1.492579 -0.226755 -0.115882 11 6 0 -0.878227 -1.597557 0.293016 12 6 0 -1.353532 0.788754 1.046291 13 6 0 -2.971504 -0.419545 -0.464815 14 6 0 -0.803508 -2.546906 -0.904040 15 6 0 0.481440 -1.427269 0.908642 16 6 0 -3.932299 -0.775420 0.481628 17 6 0 -3.422677 -0.232984 -1.772409 18 6 0 2.645159 -0.978011 1.082927 19 6 0 -5.275447 -0.939930 0.183829 20 6 0 -4.760321 -0.388436 -2.123520 21 6 0 -3.225106 2.461884 1.316268 22 6 0 2.398286 -1.257583 2.404488 23 6 0 -5.667545 -0.739283 -1.133402 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810310 3.580030 -0.396375 26 6 0 5.129169 -0.655883 1.223941 27 6 0 3.962945 -0.088710 -0.816006 28 6 0 6.328592 -0.255244 0.657047 29 6 0 5.157630 0.313152 -1.393414 30 6 0 6.348404 0.233663 -0.657670 31 6 0 7.583533 0.646740 -1.246545 32 1 0 -1.543337 -2.020636 1.053527 33 1 0 -0.298604 1.051323 1.156141 34 1 0 -1.723739 0.385135 1.987496 35 1 0 -0.125570 -2.143526 -1.657491 36 1 0 -1.792203 -2.676845 -1.352153 37 1 0 -0.433344 -3.525592 -0.587618 38 1 0 -0.968632 1.203499 -1.299704 39 1 0 -2.689895 0.035162 -2.525502 40 1 0 -5.988764 -1.212163 0.953032 41 1 0 -5.102124 -0.241733 -3.142309 42 1 0 -3.647407 2.040628 2.217573 43 1 0 3.080207 -1.234540 3.243037 44 1 0 -2.879186 4.322340 -1.179267 45 1 0 5.130937 -1.048447 2.236092 46 1 0 3.033755 -0.030996 -1.373110 47 1 0 7.253819 -0.322676 1.220348 48 1 0 5.177836 0.690848 -2.410767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442749 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559713 4.266599 6.299651 0.000000 5 N 4.998821 3.441240 6.054887 2.947509 0.000000 6 N 2.562494 5.323686 8.682359 3.059183 4.795205 7 N 5.880289 4.572851 6.349318 2.794067 1.350446 8 N 7.090419 4.600802 5.845515 4.737627 2.188837 9 N 9.348664 12.786533 15.666474 9.401976 11.023909 10 C 3.819915 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595661 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149413 6.400367 2.815655 4.995524 15 C 1.750866 4.153215 7.826036 2.989774 4.285002 16 C 5.223335 1.355221 3.593833 3.736430 3.318722 17 C 6.226161 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935471 4.302284 5.609714 19 C 6.538956 2.339440 2.347034 4.867559 4.347734 20 C 7.382440 4.115813 2.357923 4.138550 4.572966 21 C 5.876639 3.473829 5.731812 4.168590 1.341998 22 C 1.713969 5.994548 10.128739 5.049538 5.792120 23 C 7.491779 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602625 11.069882 5.075483 6.561579 25 C 7.021416 5.090713 6.192244 3.991886 2.086369 26 C 4.708572 8.707212 12.385315 6.452549 7.717477 27 C 4.964607 7.998727 10.972959 4.763782 6.602194 28 C 6.082429 9.971766 13.471556 7.362475 8.728388 29 C 6.284086 9.357183 12.179868 5.931388 7.756029 30 C 6.762600 10.267212 13.381584 7.142125 8.748571 31 C 8.187966 11.652182 14.628422 8.364026 9.983899 32 H 2.799622 2.381622 6.073995 3.308868 4.055260 33 H 3.260595 3.879935 7.413525 2.557238 2.075299 34 H 3.274416 2.286754 6.393145 3.354398 2.058640 35 H 4.394227 4.989211 6.953532 2.516414 5.171826 36 H 4.824112 3.972143 5.470341 3.102526 5.121577 37 H 3.893252 4.674583 7.092397 3.844132 5.910813 38 H 5.154296 4.562742 6.351212 0.976446 2.469631 39 H 6.420029 4.494167 4.502894 2.327446 3.853969 40 H 6.955488 2.578363 2.609984 5.840426 5.031968 41 H 8.335922 5.200134 2.599296 4.761566 5.390487 42 H 5.764212 3.041653 5.746411 4.830852 2.129372 43 H 2.451574 6.802577 11.089161 6.083430 6.594741 44 H 7.967115 6.092792 6.628310 4.585796 3.127420 45 H 4.443004 8.699256 12.642759 6.964583 7.987424 46 H 4.885010 7.359800 10.033389 3.818020 5.915143 47 H 6.789381 10.842274 14.475492 8.408985 9.652569 48 H 7.107213 9.822872 12.280790 6.081729 8.045086 6 7 8 9 10 6 N 0.000000 7 N 5.102241 0.000000 8 N 6.962403 2.256502 0.000000 9 N 7.600458 10.645716 12.752789 0.000000 10 C 3.180956 2.946543 4.380330 10.280598 0.000000 11 C 2.481331 4.441188 5.821676 10.017987 1.556832 12 C 3.540590 2.417661 3.596303 10.323278 1.549594 13 C 4.625189 3.312599 4.120130 11.713263 1.531712 14 C 3.005894 5.362753 6.863179 10.067510 2.545410 15 C 1.296058 4.891706 6.454524 8.858749 2.527377 16 C 5.493763 4.140318 4.272344 12.835254 2.571047 17 C 5.436957 3.610972 4.434612 12.073203 2.543502 18 C 1.375158 5.966422 7.766618 6.859905 4.372917 19 C 6.825799 5.033745 4.722792 14.126716 3.861158 20 C 6.779370 4.596361 4.870400 13.425549 3.838605 21 C 6.037741 2.199207 1.322319 12.288487 3.504495 22 C 2.313810 6.415874 7.923597 7.771488 4.749074 23 C 7.357188 5.201341 4.986103 14.372408 4.327629 24 C 2.446966 6.678410 8.638369 5.392420 5.468735 25 C 6.415060 1.323830 1.353053 11.766572 4.038156 26 C 3.732531 7.885353 9.764863 4.832321 6.769551 27 C 2.823298 6.441312 8.571838 4.834790 5.501997 28 C 4.867137 8.735527 10.697485 3.509378 7.859322 29 C 4.207354 7.452532 9.616677 3.511854 6.793296 30 C 5.060503 8.545282 10.632856 2.592413 7.873153 31 C 6.455622 9.673754 11.778247 1.163095 9.187883 32 H 3.327577 4.928613 5.928365 10.927304 2.141985 33 H 2.959976 2.712983 4.211601 9.343086 2.162661 34 H 3.980183 3.297977 3.919007 10.976817 2.202735 35 H 2.758118 5.284293 7.046027 9.258788 2.814122 36 H 4.037986 5.455405 6.747176 11.013838 2.760630 37 H 3.259195 6.373848 7.828245 10.150137 3.496690 38 H 3.739732 1.953633 4.042724 9.569624 1.929141 39 H 5.192912 3.525426 4.780519 11.346985 2.703412 40 H 7.570205 5.852695 5.241096 14.983368 4.725387 41 H 7.517176 5.193808 5.485482 13.818743 4.710446 42 H 6.369782 3.226828 2.152147 12.899189 3.902477 43 H 3.357138 7.250615 8.661662 7.742301 5.762667 44 H 7.132246 2.102471 2.148144 11.956868 4.873165 45 H 4.091623 8.320713 10.051244 5.636787 7.076576 46 H 2.444204 5.663581 7.849814 5.658016 4.701770 47 H 5.835123 9.702619 11.605969 3.487271 8.848400 48 H 4.841722 7.568943 9.783943 3.491764 7.113574 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601159 4.884311 18 C 3.663611 4.371765 5.852717 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396941 5.990149 5.387964 22 C 3.912727 4.484231 6.145718 4.781234 2.437344 23 C 5.070392 5.069188 2.796047 5.194128 6.515619 24 C 4.920590 5.483938 6.970592 5.317217 3.576232 25 C 5.569167 3.463338 4.003407 6.467173 6.132840 26 C 6.151599 6.644091 8.278204 6.580344 4.721846 27 C 5.190712 5.701142 6.951213 5.363725 4.109382 28 C 7.339793 7.762504 9.368957 7.652160 5.968762 29 C 6.551826 6.969475 8.214740 6.629825 5.495023 30 C 7.515408 7.907682 9.344761 7.677376 6.295498 31 C 8.888672 9.227589 10.637522 8.981043 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741755 1.088957 2.866750 4.219558 3.051483 35 H 2.160799 4.173319 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413267 2.709762 3.774832 3.728330 39 H 3.727192 3.887348 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473931 41 H 5.610796 5.714737 3.426387 5.366728 6.999421 42 H 4.960713 2.863731 3.701959 6.235199 5.548602 43 H 4.950111 5.345788 7.143920 5.831277 3.498589 44 H 6.420019 4.446006 4.796294 7.181277 6.979340 45 H 6.339331 6.843922 8.563876 6.879204 4.850098 46 H 4.531411 5.076788 6.085976 4.612419 3.697334 47 H 8.283443 8.680556 10.363705 8.624427 6.868944 48 H 7.015921 7.390508 8.451713 6.966330 6.128706 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747344 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417145 4.103812 6.807888 4.130213 4.723701 22 C 6.633715 7.237395 1.373183 7.994899 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387978 24 C 7.865156 7.703643 1.467805 9.218402 9.079860 25 C 4.582542 4.099700 7.261282 5.181079 4.747030 26 C 9.092608 9.071441 2.508776 10.460333 10.444091 27 C 8.030585 7.448687 2.476563 9.331245 8.825802 28 C 10.275565 10.049379 3.777756 11.633850 11.432991 29 C 9.344922 8.606020 3.756578 10.625771 9.969505 30 C 10.392743 9.845529 4.267535 11.713213 11.222277 31 C 11.731304 11.053828 5.696823 13.035216 12.418188 32 H 2.754046 3.835822 4.316415 3.981576 4.806941 33 H 4.122584 4.470536 3.576213 5.447885 5.721538 34 H 2.914149 4.171972 4.665156 4.198053 5.169109 35 H 4.575885 3.812387 4.067586 5.600030 4.977795 36 H 3.399732 2.967746 5.339086 4.184388 3.826427 37 H 4.577054 4.602294 4.331059 5.543171 5.560888 38 H 3.984041 2.882581 4.847206 5.034265 4.194024 39 H 3.353123 1.084445 6.519976 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845286 2.167312 8.855231 3.403045 1.084566 42 H 3.320361 4.597801 7.070785 3.958580 5.097452 43 H 7.550590 8.273168 2.218366 8.902949 9.538852 44 H 5.463952 4.625817 7.983085 5.940673 5.159621 45 H 9.235526 9.481423 2.741139 10.607375 10.829535 46 H 7.247077 6.471921 2.660820 8.502533 7.838271 47 H 11.219621 11.088382 4.657047 12.587211 12.470979 48 H 9.670080 8.673512 4.626602 10.893232 10.000716 21 22 23 24 25 21 C 0.000000 22 C 6.829436 0.000000 23 C 4.713158 8.822864 0.000000 24 C 7.815457 2.537918 9.737218 0.000000 25 C 2.086972 7.640471 5.231010 7.968319 0.000000 26 C 8.917561 3.035368 11.051382 1.402877 9.143506 27 C 7.919608 3.766432 9.657656 1.403077 7.714449 28 C 9.954421 4.416508 12.138670 2.424502 9.966873 29 C 9.068058 4.950278 10.879321 2.424609 8.669178 30 C 10.025642 5.215752 12.064658 2.800011 9.754409 31 C 11.255640 6.621426 13.323848 4.229328 10.833233 32 H 4.794827 4.236005 4.840828 5.688540 5.922406 33 H 3.252651 3.763327 6.105228 4.577665 3.887587 34 H 2.649064 4.456847 5.153438 5.924505 4.131686 35 H 6.297632 4.863581 5.741085 4.854748 6.446498 36 H 5.964915 5.804037 4.338234 6.371787 6.410814 37 H 6.875216 4.702626 5.954684 5.379267 7.495092 38 H 3.676754 5.578002 5.087420 5.513399 3.139376 39 H 4.575437 7.201776 3.376996 7.304219 4.136879 40 H 4.611764 8.511838 2.163332 9.949845 5.906656 41 H 5.541809 9.383765 2.145451 9.744810 5.234351 42 H 1.080808 6.889378 4.799781 8.197956 3.146937 43 H 7.558635 1.081069 9.793960 2.946645 8.433480 44 H 3.131877 8.475291 5.779020 8.553482 1.081059 45 H 9.109992 2.745811 11.316196 2.163445 9.561176 46 H 7.254002 4.022261 8.733370 2.146481 6.938776 47 H 10.843009 5.084530 13.140599 3.409980 10.914742 48 H 9.361453 5.891432 11.013593 3.410165 8.730156 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127531 8.077195 7.505801 8.383892 33 H 5.690331 4.832167 6.773178 6.067587 6.938385 34 H 6.973455 6.357871 8.186587 7.667396 8.495842 35 H 6.174789 4.652560 7.111885 5.832427 6.968717 36 H 7.656757 6.333057 8.709096 7.565842 8.673111 37 H 6.516021 5.584950 7.613681 6.829660 7.754290 38 H 6.856330 5.120958 7.694562 6.191331 7.408901 39 H 8.699059 6.870080 9.567971 7.933635 9.231417 40 H 11.135137 10.169963 12.358016 11.492367 12.525594 41 H 11.131712 9.360052 12.045603 10.422528 11.726638 42 H 9.235083 8.464877 10.355039 9.672232 10.556912 43 H 2.934253 4.309058 4.265955 5.311093 5.296437 44 H 9.730975 8.148870 10.445550 8.983867 10.106323 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782893 0.000000 33 H 8.250131 3.316146 0.000000 34 H 9.856610 2.587001 1.779317 0.000000 35 H 8.208820 3.061827 4.260696 4.715315 0.000000 36 H 9.947954 2.505960 4.735146 4.531408 1.776323 37 H 9.061614 2.488038 4.899694 4.856966 1.774671 38 H 8.570433 4.032745 2.550151 3.470676 3.470064 39 H 10.370780 4.283730 4.506146 4.628508 3.475038 40 H 13.874470 4.519463 6.127197 4.670323 6.485315 41 H 12.857262 5.782257 6.574380 6.174248 5.530605 42 H 11.835415 4.719744 3.649637 2.548351 6.702731 43 H 6.631403 5.175815 4.582212 5.222798 5.926081 44 H 11.089772 6.855889 4.776305 5.183149 7.044042 45 H 4.584501 6.847595 5.920747 7.007392 6.632500 46 H 4.601720 5.549505 4.321243 5.839570 3.811167 47 H 2.670963 8.961074 7.676658 9.038033 8.127289 48 H 2.672963 8.032911 6.545546 8.189623 6.060299 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088298 4.639654 2.414610 0.000000 40 H 5.007025 6.211945 6.009324 4.953640 0.000000 41 H 4.482188 6.253614 4.750752 2.505188 4.301126 42 H 6.199941 7.012996 4.499762 5.237889 4.202578 43 H 6.851013 5.680482 6.555427 8.257255 9.353655 44 H 7.085197 8.241495 3.659494 4.497563 6.696783 45 H 7.965993 6.713480 7.401207 9.220218 11.194678 46 H 5.503710 4.984974 4.189089 5.838883 9.392121 47 H 9.694864 8.521730 8.734333 10.631881 13.275114 48 H 7.813032 7.251729 6.267084 7.895840 11.816495 41 42 43 44 45 41 H 0.000000 42 H 6.004474 0.000000 43 H 10.426353 7.552423 0.000000 44 H 5.442954 4.163520 9.270926 0.000000 45 H 11.588508 9.306023 2.292174 10.230939 0.000000 46 H 8.328685 7.862732 4.770690 7.345202 4.296478 47 H 13.103765 11.198946 4.726712 11.402286 2.462744 48 H 10.348065 10.056260 6.330298 8.923001 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993844532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450360469 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2788. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000362 -0.000000775 -0.000000486 2 9 0.000000198 -0.000000209 0.000000257 3 9 -0.000000217 0.000000901 0.000000803 4 8 -0.000000112 0.000000347 0.000000218 5 7 0.000000202 -0.000000016 0.000000847 6 7 0.000000180 -0.000000095 -0.000000613 7 7 0.000000210 0.000000271 0.000000910 8 7 0.000000406 0.000000034 0.000001552 9 7 -0.000000095 -0.000000177 -0.000000979 10 6 0.000000001 0.000000133 0.000000099 11 6 -0.000000190 0.000000057 -0.000000374 12 6 0.000000212 -0.000000204 0.000000433 13 6 -0.000000062 0.000000343 0.000000336 14 6 -0.000000301 0.000000255 -0.000000571 15 6 -0.000000004 -0.000000347 -0.000000306 16 6 -0.000000013 0.000000135 0.000000437 17 6 -0.000000291 0.000000712 0.000000424 18 6 0.000000042 -0.000000557 -0.000000497 19 6 0.000000003 0.000000338 0.000000557 20 6 -0.000000309 0.000000904 0.000000617 21 6 0.000000303 -0.000000082 0.000001169 22 6 0.000000280 -0.000000785 -0.000000713 23 6 -0.000000275 0.000000715 0.000000568 24 6 0.000000083 -0.000000467 -0.000000615 25 6 0.000000215 0.000000291 0.000001338 26 6 0.000000079 -0.000000727 -0.000000900 27 6 -0.000000147 -0.000000132 -0.000000545 28 6 0.000000056 -0.000000671 -0.000000909 29 6 -0.000000128 -0.000000024 -0.000000692 30 6 -0.000000000 -0.000000295 -0.000000844 31 6 -0.000000218 -0.000000312 -0.000000890 32 1 -0.000000010 -0.000000175 -0.000000275 33 1 0.000000307 -0.000000307 0.000000341 34 1 0.000000323 -0.000000420 0.000000379 35 1 -0.000000384 0.000000445 -0.000000527 36 1 -0.000000399 0.000000482 -0.000000432 37 1 -0.000000335 0.000000157 -0.000000825 38 1 -0.000000116 0.000000409 0.000000488 39 1 -0.000000349 0.000000857 0.000000405 40 1 0.000000041 0.000000189 0.000000547 41 1 -0.000000458 0.000001200 0.000000694 42 1 0.000000512 -0.000000315 0.000001042 43 1 0.000000294 -0.000001111 -0.000000833 44 1 0.000000185 0.000000511 0.000001558 45 1 0.000000252 -0.000000946 -0.000001055 46 1 -0.000000212 0.000000106 -0.000000442 47 1 0.000000156 -0.000000866 -0.000001128 48 1 -0.000000278 0.000000222 -0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001558 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000034 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= -2.27D-11 DEPred=-4.70D-12 R= 4.83D+00 Trust test= 4.83D+00 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.64262971D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 -0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 -0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99482 -0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23445 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92455 0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14731 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01169 0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 -0.00000 -0.00000 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95820 -0.00000 0.00000 -0.00004 -0.00004 -2.95824 D90 0.18625 -0.00000 0.00000 -0.00004 -0.00004 0.18621 D91 0.20056 -0.00000 0.00000 -0.00004 -0.00004 0.20052 D92 -2.93818 -0.00000 0.00000 -0.00004 -0.00004 -2.93822 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-8.420084D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666347 2.622480 2 9 0 -3.555397 -0.966411 1.769294 3 9 0 -6.962338 -0.892107 -1.447332 4 8 0 -0.771059 0.250109 -1.225936 5 7 0 -2.107289 1.983594 0.748229 6 7 0 1.548477 -1.080828 0.259654 7 7 0 -1.831404 2.689222 -0.369662 8 7 0 -3.692638 3.487775 0.625287 9 7 0 8.589021 0.983220 -1.724634 10 6 0 -1.492579 -0.226752 -0.115884 11 6 0 -0.878226 -1.597556 0.293008 12 6 0 -1.353532 0.788751 1.046295 13 6 0 -2.971504 -0.419542 -0.464817 14 6 0 -0.803505 -2.546899 -0.904053 15 6 0 0.481441 -1.427270 0.908636 16 6 0 -3.932298 -0.775422 0.481624 17 6 0 -3.422678 -0.232976 -1.772410 18 6 0 2.645159 -0.978010 1.082925 19 6 0 -5.275447 -0.939932 0.183826 20 6 0 -4.760322 -0.388427 -2.123521 21 6 0 -3.225106 2.461879 1.316285 22 6 0 2.398283 -1.257585 2.404486 23 6 0 -5.667545 -0.739278 -1.133405 24 6 0 3.930255 -0.573914 0.500099 25 6 0 -2.810318 3.580032 -0.396355 26 6 0 5.129163 -0.655838 1.223958 27 6 0 3.962954 -0.088757 -0.816024 28 6 0 6.328587 -0.255203 0.657063 29 6 0 5.157641 0.313101 -1.393432 30 6 0 6.348408 0.233655 -0.657672 31 6 0 7.583537 0.646728 -1.246548 32 1 0 -1.543337 -2.020639 1.053516 33 1 0 -0.298604 1.051321 1.156144 34 1 0 -1.723737 0.385126 1.987497 35 1 0 -0.125567 -2.143516 -1.657501 36 1 0 -1.792200 -2.676836 -1.352167 37 1 0 -0.433342 -3.525587 -0.587635 38 1 0 -0.968636 1.203508 -1.299700 39 1 0 -2.689897 0.035175 -2.525502 40 1 0 -5.988763 -1.212168 0.953028 41 1 0 -5.102125 -0.241719 -3.142309 42 1 0 -3.647404 2.040618 2.217590 43 1 0 3.080202 -1.234548 3.243035 44 1 0 -2.879197 4.322346 -1.179244 45 1 0 5.130925 -1.048361 2.236125 46 1 0 3.033770 -0.031076 -1.373140 47 1 0 7.253807 -0.322599 1.220378 48 1 0 5.177853 0.690759 -2.410800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442745 0.000000 3 F 8.752930 4.686091 0.000000 4 O 4.559712 4.266599 6.299652 0.000000 5 N 4.998817 3.441239 6.054887 2.947510 0.000000 6 N 2.562494 5.323686 8.682361 3.059186 4.795207 7 N 5.880287 4.572848 6.349313 2.794067 1.350446 8 N 7.090413 4.600800 5.845516 4.737630 2.188836 9 N 9.348665 12.786535 15.666477 9.401981 11.023921 10 C 3.819914 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595657 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952127 4.149414 6.400368 2.815655 4.995524 15 C 1.750866 4.153214 7.826036 2.989775 4.285002 16 C 5.223332 1.355221 3.593832 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238440 9.935472 4.302286 5.609714 19 C 6.538953 2.339440 2.347033 4.867560 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572966 21 C 5.876633 3.473828 5.731814 4.168593 1.341998 22 C 1.713969 5.994544 10.128737 5.049538 5.792116 23 C 7.491776 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602624 11.069883 5.075486 6.561581 25 C 7.021413 5.090709 6.192241 3.991888 2.086369 26 C 4.708572 8.707206 12.385314 6.452545 7.717457 27 C 4.964609 7.998734 10.972964 4.763795 6.602225 28 C 6.082430 9.971761 13.471556 7.362472 8.728374 29 C 6.284088 9.357191 12.179873 5.931400 7.756060 30 C 6.762601 10.267213 13.381587 7.142128 8.748580 31 C 8.187967 11.652184 14.628425 8.364031 9.983910 32 H 2.799622 2.381622 6.073994 3.308868 4.055259 33 H 3.260592 3.879935 7.413525 2.557237 2.075300 34 H 3.274409 2.286754 6.393146 3.354398 2.058640 35 H 4.394227 4.989212 6.953534 2.516416 5.171828 36 H 4.824113 3.972145 5.470342 3.102526 5.121577 37 H 3.893254 4.674582 7.092397 3.844133 5.910813 38 H 5.154296 4.562741 6.351210 0.976446 2.469632 39 H 6.420028 4.494167 4.502894 2.327447 3.853970 40 H 6.955485 2.578363 2.609984 5.840426 5.031966 41 H 8.335921 5.200134 2.599297 4.761567 5.390488 42 H 5.764203 3.041654 5.746418 4.830855 2.129372 43 H 2.451573 6.802572 11.089158 6.083430 6.594737 44 H 7.967112 6.092788 6.628305 4.585798 3.127419 45 H 4.443003 8.699244 12.642757 6.964575 7.987386 46 H 4.885012 7.359814 10.033397 3.818044 5.915200 47 H 6.789381 10.842265 14.475490 8.408979 9.652542 48 H 7.107215 9.822884 12.280797 6.081746 8.045134 6 7 8 9 10 6 N 0.000000 7 N 5.102245 0.000000 8 N 6.962406 2.256502 0.000000 9 N 7.600457 10.645733 12.752806 0.000000 10 C 3.180958 2.946543 4.380332 10.280601 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540591 2.417661 3.596303 10.323285 1.549594 13 C 4.625191 3.312597 4.120132 11.713267 1.531712 14 C 3.005894 5.362753 6.863182 10.067504 2.545411 15 C 1.296058 4.891708 6.454524 8.858748 2.527378 16 C 5.493764 4.140315 4.272344 12.835257 2.571047 17 C 5.436959 3.610969 4.434616 12.073207 2.543502 18 C 1.375158 5.966425 7.766617 6.859905 4.372918 19 C 6.825799 5.033740 4.722792 14.126719 3.861158 20 C 6.779372 4.596358 4.870404 13.425553 3.838605 21 C 6.037742 2.199207 1.322319 12.288499 3.504496 22 C 2.313810 6.415874 7.923592 7.771491 4.749072 23 C 7.357190 5.201337 4.986105 14.372412 4.327629 24 C 2.446966 6.678417 8.638372 5.392421 5.468737 25 C 6.415064 1.323830 1.353053 11.766591 4.038156 26 C 3.732534 7.885337 9.764840 4.832320 6.769546 27 C 2.823294 6.441350 8.571875 4.834791 5.502007 28 C 4.867139 8.735516 10.697468 3.509378 7.859319 29 C 4.207350 7.452570 9.616715 3.511855 6.793305 30 C 5.060503 8.545295 10.632867 2.592412 7.873156 31 C 6.455621 9.673770 11.778261 1.163095 9.187886 32 H 3.327578 4.928611 5.928364 10.927303 2.141985 33 H 2.959976 2.712984 4.211601 9.343093 2.162661 34 H 3.980182 3.297977 3.919007 10.976822 2.202735 35 H 2.758117 5.284295 7.046031 9.258781 2.814123 36 H 4.037986 5.455404 6.747178 11.013832 2.760630 37 H 3.259195 6.373848 7.828246 10.150130 3.496690 38 H 3.739736 1.953634 4.042727 9.569634 1.929140 39 H 5.192915 3.525426 4.780524 11.346989 2.703412 40 H 7.570205 5.852691 5.241094 14.983371 4.725388 41 H 7.517178 5.193805 5.485487 13.818747 4.710446 42 H 6.369781 3.226828 2.152147 12.899198 3.902478 43 H 3.357138 7.250616 8.661657 7.742307 5.762666 44 H 7.132251 2.102471 2.148145 11.956891 4.873165 45 H 4.091629 8.320678 10.051199 5.636786 7.076567 46 H 2.444195 5.663648 7.849878 5.658017 4.701789 47 H 5.835126 9.702595 11.605936 3.487270 8.848393 48 H 4.841716 7.569001 9.784004 3.491765 7.113588 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482002 17 C 3.549968 3.642855 1.395766 3.601160 4.884311 18 C 3.663611 4.371764 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396943 5.990151 5.387963 22 C 3.912727 4.484227 6.145717 4.781235 2.437343 23 C 5.070392 5.069189 2.796047 5.194129 6.515619 24 C 4.920591 5.483939 6.970593 5.317217 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132842 26 C 6.151603 6.644075 8.278200 6.580357 4.721848 27 C 5.190708 5.701165 6.951221 5.363707 4.109380 28 C 7.339795 7.762493 9.368955 7.652169 5.968764 29 C 6.551822 6.969497 8.214748 6.629808 5.495021 30 C 7.515408 7.907687 9.344764 7.677372 6.295498 31 C 8.888671 9.227595 10.637525 8.981038 7.706235 32 H 1.095328 2.815803 2.628404 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051480 35 H 2.160799 4.173320 3.534677 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709760 3.774832 3.728332 39 H 3.727192 3.887349 2.128965 3.585342 4.897901 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610795 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701964 6.235201 5.548600 43 H 4.950110 5.345784 7.143918 5.831277 3.498589 44 H 6.420019 4.446006 4.796292 7.181278 6.979341 45 H 6.339339 6.843893 8.563870 6.879230 4.850104 46 H 4.531403 5.076830 6.085990 4.612384 3.697329 47 H 8.283447 8.680536 10.363700 8.624442 6.868947 48 H 7.015914 7.390541 8.451724 6.966302 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747346 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417146 4.103817 6.807886 4.130215 4.723705 22 C 6.633712 7.237394 1.373183 7.994896 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865156 7.703646 1.467805 9.218402 9.079863 25 C 4.582539 4.099700 7.261284 5.181075 4.747029 26 C 9.092603 9.071440 2.508776 10.460329 10.444090 27 C 8.030592 7.448694 2.476563 9.331251 8.825808 28 C 10.275562 10.049378 3.777757 11.633847 11.432991 29 C 9.344929 8.606027 3.756578 10.625778 9.969511 30 C 10.392745 9.845532 4.267536 11.713216 11.222280 31 C 11.731307 11.053831 5.696824 13.035219 12.418191 32 H 2.754045 3.835821 4.316415 3.981574 4.806940 33 H 4.122584 4.470536 3.576211 5.447885 5.721538 34 H 2.914149 4.171973 4.665153 4.198053 5.169110 35 H 4.575887 3.812390 4.067587 5.600033 4.977797 36 H 3.399733 2.967746 5.339086 4.184390 3.826428 37 H 4.577053 4.602294 4.331061 5.543171 5.560888 38 H 3.984040 2.882580 4.847209 5.034263 4.194022 39 H 3.353123 1.084445 6.519979 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320364 4.597807 7.070780 3.958585 5.097459 43 H 7.550586 8.273167 2.218366 8.902945 9.538850 44 H 5.463949 4.625815 7.983088 5.940668 5.159619 45 H 9.235518 9.481421 2.741140 10.607369 10.829533 46 H 7.247090 6.471932 2.660819 8.502544 7.838280 47 H 11.219615 11.088380 4.657048 12.587206 12.470978 48 H 9.670091 8.673521 4.626602 10.893242 10.000725 21 22 23 24 25 21 C 0.000000 22 C 6.829429 0.000000 23 C 4.713162 8.822862 0.000000 24 C 7.815458 2.537919 9.737219 0.000000 25 C 2.086972 7.640469 5.231007 7.968326 0.000000 26 C 8.917538 3.035366 11.051381 1.402877 9.143487 27 C 7.919640 3.766435 9.657662 1.403077 7.714490 28 C 9.954404 4.416508 12.138669 2.424502 9.966859 29 C 9.068090 4.950282 10.879327 2.424609 8.669219 30 C 10.025650 5.215754 12.064661 2.800012 9.754423 31 C 11.255650 6.621429 13.323851 4.229328 10.833251 32 H 4.794826 4.236005 4.840826 5.688540 5.922405 33 H 3.252650 3.763323 6.105228 4.577666 3.887588 34 H 2.649063 4.456841 5.153439 5.924503 4.131686 35 H 6.297635 4.863582 5.741087 4.854748 6.446501 36 H 5.964918 5.804038 4.338235 6.371786 6.410814 37 H 6.875216 4.702628 5.954684 5.379267 7.495093 38 H 3.676756 5.578002 5.087418 5.513405 3.139378 39 H 4.575442 7.201776 3.376996 7.304222 4.136881 40 H 4.611765 8.511835 2.163332 9.949846 5.906651 41 H 5.541814 9.383765 2.145451 9.744813 5.234351 42 H 1.080808 6.889369 4.799787 8.197955 3.146937 43 H 7.558628 1.081069 9.793958 2.946647 8.433479 44 H 3.131877 8.475290 5.779016 8.553490 1.081059 45 H 9.109948 2.745807 11.316193 2.163446 9.561136 46 H 7.254058 4.022266 8.733379 2.146481 6.938845 47 H 10.842977 5.084528 13.140596 3.409980 10.914713 48 H 9.361504 5.891437 11.013601 3.410166 8.730221 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812781 6.127527 8.077197 7.505797 8.383891 33 H 5.690311 4.832195 6.773163 6.067612 6.938391 34 H 6.973438 6.357889 8.186574 7.667414 8.495845 35 H 6.174801 4.652539 7.111894 5.832408 6.968712 36 H 7.656769 6.333040 8.709104 7.565825 8.673107 37 H 6.516040 5.584924 7.613696 6.829635 7.754285 38 H 6.856322 5.120983 7.694557 6.191355 7.408909 39 H 8.699060 6.870088 9.567972 7.933642 9.231421 40 H 11.135133 10.169970 12.358013 11.492373 12.525596 41 H 11.131713 9.360057 12.045605 10.422533 11.726641 42 H 9.235058 8.464904 10.355019 9.672260 10.556917 43 H 2.934249 4.309066 4.265955 5.311101 5.296442 44 H 9.730957 8.148914 10.445538 8.983913 10.106340 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250138 3.316146 0.000000 34 H 9.856614 2.587000 1.779317 0.000000 35 H 8.208814 3.061826 4.260695 4.715315 0.000000 36 H 9.947949 2.505960 4.735146 4.531408 1.776324 37 H 9.061607 2.488038 4.899694 4.856964 1.774671 38 H 8.570443 4.032744 2.550152 3.470676 3.470066 39 H 10.370785 4.283729 4.506146 4.628509 3.475041 40 H 13.874472 4.519463 6.127198 4.670324 6.485318 41 H 12.857266 5.782255 6.574380 6.174249 5.530608 42 H 11.835422 4.719743 3.649635 2.548350 6.702734 43 H 6.631409 5.175814 4.582209 5.222792 5.926081 44 H 11.089793 6.855887 4.776307 5.183149 7.044046 45 H 4.584501 6.847603 5.920710 7.007361 6.632526 46 H 4.601720 5.549497 4.321294 5.839605 3.811125 47 H 2.670963 8.961078 7.676633 9.038012 8.127305 48 H 2.672964 8.032905 6.545585 8.189651 6.060267 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812267 0.000000 39 H 3.088297 4.639654 2.414608 0.000000 40 H 5.007027 6.211945 6.009322 4.953640 0.000000 41 H 4.482188 6.253614 4.750750 2.505188 4.301125 42 H 6.199945 7.012996 4.499764 5.237895 4.202582 43 H 6.851014 5.680483 6.555429 8.257255 9.353650 44 H 7.085196 8.241496 3.659495 4.497564 6.696777 45 H 7.966018 6.713519 7.401190 9.220217 11.194671 46 H 5.503678 4.984926 4.189134 5.838895 9.392132 47 H 9.694879 8.521755 8.734321 10.631880 13.275108 48 H 7.813005 7.251690 6.267119 7.895850 11.816505 41 42 43 44 45 41 H 0.000000 42 H 6.004481 0.000000 43 H 10.426352 7.552412 0.000000 44 H 5.442952 4.163520 9.270925 0.000000 45 H 11.588510 9.305977 2.292160 10.230899 0.000000 46 H 8.328693 7.862782 4.770699 7.345275 4.296478 47 H 13.103765 11.198912 4.726708 11.402258 2.462742 48 H 10.348072 10.056305 6.330308 8.923072 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991959335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448475491 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3146. Iteration 1 A*A^-1 deviation from orthogonality is 4.05D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3146. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2326 1712. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000191 -0.000000728 -0.000000548 2 9 0.000000187 -0.000000213 0.000000292 3 9 -0.000000288 0.000000892 0.000000770 4 8 -0.000000177 0.000000384 0.000000160 5 7 0.000000373 -0.000000120 0.000000819 6 7 -0.000000144 -0.000000270 -0.000000407 7 7 0.000000100 0.000000180 0.000001073 8 7 0.000000349 0.000000192 0.000001344 9 7 -0.000000203 -0.000000233 -0.000000962 10 6 -0.000000022 0.000000137 0.000000235 11 6 0.000000020 -0.000000099 -0.000000216 12 6 0.000000224 -0.000000157 0.000000408 13 6 -0.000000095 0.000000321 0.000000340 14 6 -0.000000327 0.000000306 -0.000000507 15 6 0.000000025 -0.000000257 -0.000000514 16 6 0.000000028 0.000000174 0.000000342 17 6 -0.000000250 0.000000716 0.000000441 18 6 0.000000135 -0.000000434 -0.000000672 19 6 -0.000000068 0.000000342 0.000000482 20 6 -0.000000349 0.000000904 0.000000590 21 6 0.000000456 -0.000000129 0.000001081 22 6 0.000000249 -0.000000873 -0.000000671 23 6 -0.000000150 0.000000711 0.000000701 24 6 -0.000000009 -0.000000424 -0.000000787 25 6 0.000000202 0.000000323 0.000001405 26 6 0.000000181 -0.000000717 -0.000000909 27 6 -0.000000071 -0.000000065 -0.000000595 28 6 0.000000119 -0.000000657 -0.000001026 29 6 -0.000000204 -0.000000048 -0.000000598 30 6 -0.000000112 -0.000000347 -0.000000831 31 6 -0.000000075 -0.000000215 -0.000000890 32 1 0.000000021 -0.000000177 -0.000000299 33 1 0.000000221 -0.000000288 0.000000329 34 1 0.000000326 -0.000000398 0.000000358 35 1 -0.000000384 0.000000433 -0.000000544 36 1 -0.000000381 0.000000476 -0.000000435 37 1 -0.000000342 0.000000184 -0.000000870 38 1 -0.000000060 0.000000406 0.000000452 39 1 -0.000000343 0.000000859 0.000000413 40 1 0.000000074 0.000000191 0.000000565 41 1 -0.000000457 0.000001201 0.000000681 42 1 0.000000453 -0.000000338 0.000001124 43 1 0.000000451 -0.000001095 -0.000000703 44 1 0.000000155 0.000000508 0.000001588 45 1 0.000000256 -0.000001029 -0.000000948 46 1 -0.000000163 0.000000131 -0.000000421 47 1 0.000000163 -0.000000895 -0.000001106 48 1 -0.000000287 0.000000235 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001588 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000029 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= 2.14D-11 DEPred=-8.42D-12 R=-2.54D+00 Trust test=-2.54D+00 RLast= 8.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-1.31059541D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86159 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 0.00000 0.00000 -0.00000 -0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99060 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23793 -0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 0.00000 0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92454 -0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14731 D68 3.01168 -0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95824 0.00000 0.00000 0.00004 0.00004 -2.95820 D90 0.18621 0.00000 0.00000 0.00004 0.00004 0.18625 D91 0.20052 0.00000 0.00000 0.00004 0.00004 0.20055 D92 -2.93822 0.00000 0.00000 0.00004 0.00004 -2.93818 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.681634D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666343 2.622486 2 9 0 -3.555398 -0.966404 1.769298 3 9 0 -6.962338 -0.892110 -1.447329 4 8 0 -0.771058 0.250100 -1.225937 5 7 0 -2.107286 1.983596 0.748220 6 7 0 1.548476 -1.080829 0.259657 7 7 0 -1.831397 2.689220 -0.369674 8 7 0 -3.692633 3.487778 0.625266 9 7 0 8.589016 0.983235 -1.724631 10 6 0 -1.492579 -0.226755 -0.115882 11 6 0 -0.878226 -1.597557 0.293015 12 6 0 -1.353532 0.788753 1.046291 13 6 0 -2.971504 -0.419545 -0.464816 14 6 0 -0.803507 -2.546906 -0.904042 15 6 0 0.481440 -1.427269 0.908642 16 6 0 -3.932299 -0.775420 0.481628 17 6 0 -3.422678 -0.232983 -1.772409 18 6 0 2.645159 -0.978011 1.082927 19 6 0 -5.275447 -0.939930 0.183829 20 6 0 -4.760321 -0.388435 -2.123519 21 6 0 -3.225105 2.461884 1.316269 22 6 0 2.398285 -1.257584 2.404488 23 6 0 -5.667545 -0.739282 -1.133402 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810310 3.580030 -0.396373 26 6 0 5.129168 -0.655878 1.223943 27 6 0 3.962946 -0.088715 -0.816008 28 6 0 6.328591 -0.255239 0.657049 29 6 0 5.157631 0.313147 -1.393416 30 6 0 6.348404 0.233663 -0.657670 31 6 0 7.583533 0.646740 -1.246545 32 1 0 -1.543337 -2.020637 1.053525 33 1 0 -0.298603 1.051322 1.156141 34 1 0 -1.723738 0.385134 1.987496 35 1 0 -0.125570 -2.143525 -1.657492 36 1 0 -1.792203 -2.676844 -1.352154 37 1 0 -0.433344 -3.525592 -0.587620 38 1 0 -0.968632 1.203500 -1.299704 39 1 0 -2.689896 0.035163 -2.525502 40 1 0 -5.988764 -1.212163 0.953032 41 1 0 -5.102125 -0.241731 -3.142308 42 1 0 -3.647406 2.040627 2.217575 43 1 0 3.080206 -1.234542 3.243036 44 1 0 -2.879186 4.322341 -1.179265 45 1 0 5.130936 -1.048438 2.236096 46 1 0 3.033757 -0.031005 -1.373113 47 1 0 7.253817 -0.322667 1.220352 48 1 0 5.177838 0.690839 -2.410771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442748 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559713 4.266599 6.299651 0.000000 5 N 4.998820 3.441240 6.054887 2.947509 0.000000 6 N 2.562494 5.323686 8.682360 3.059183 4.795205 7 N 5.880288 4.572851 6.349317 2.794067 1.350446 8 N 7.090418 4.600802 5.845515 4.737627 2.188837 9 N 9.348664 12.786533 15.666475 9.401977 11.023909 10 C 3.819915 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121701 6.367328 2.394272 3.813458 12 C 3.595661 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149414 6.400368 2.815655 4.995524 15 C 1.750866 4.153215 7.826036 2.989774 4.285002 16 C 5.223335 1.355221 3.593833 3.736430 3.318722 17 C 6.226161 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935471 4.302285 5.609713 19 C 6.538956 2.339440 2.347033 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138550 4.572966 21 C 5.876639 3.473829 5.731812 4.168591 1.341998 22 C 1.713969 5.994547 10.128738 5.049539 5.792119 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602625 11.069882 5.075484 6.561578 25 C 7.021416 5.090713 6.192245 3.991887 2.086369 26 C 4.708572 8.707211 12.385315 6.452549 7.717474 27 C 4.964608 7.998727 10.972959 4.763783 6.602196 28 C 6.082429 9.971765 13.471556 7.362475 8.728386 29 C 6.284086 9.357184 12.179869 5.931390 7.756031 30 C 6.762600 10.267212 13.381584 7.142125 8.748571 31 C 8.187966 11.652182 14.628423 8.364027 9.983899 32 H 2.799622 2.381622 6.073995 3.308868 4.055260 33 H 3.260594 3.879935 7.413525 2.557238 2.075300 34 H 3.274415 2.286754 6.393145 3.354398 2.058640 35 H 4.394227 4.989211 6.953532 2.516414 5.171826 36 H 4.824112 3.972144 5.470341 3.102526 5.121577 37 H 3.893253 4.674583 7.092397 3.844132 5.910813 38 H 5.154296 4.562742 6.351211 0.976446 2.469631 39 H 6.420029 4.494167 4.502894 2.327446 3.853969 40 H 6.955487 2.578363 2.609984 5.840426 5.031968 41 H 8.335922 5.200134 2.599296 4.761566 5.390487 42 H 5.764211 3.041654 5.746412 4.830853 2.129372 43 H 2.451574 6.802577 11.089161 6.083431 6.594740 44 H 7.967114 6.092792 6.628310 4.585796 3.127420 45 H 4.443004 8.699254 12.642758 6.964583 7.987419 46 H 4.885011 7.359802 10.033390 3.818023 5.915149 47 H 6.789381 10.842273 14.475492 8.408985 9.652565 48 H 7.107213 9.822874 12.280791 6.081731 8.045090 6 7 8 9 10 6 N 0.000000 7 N 5.102241 0.000000 8 N 6.962403 2.256502 0.000000 9 N 7.600458 10.645717 12.752790 0.000000 10 C 3.180957 2.946543 4.380331 10.280598 0.000000 11 C 2.481331 4.441188 5.821676 10.017987 1.556832 12 C 3.540590 2.417661 3.596303 10.323278 1.549594 13 C 4.625189 3.312599 4.120131 11.713263 1.531712 14 C 3.005894 5.362753 6.863180 10.067509 2.545410 15 C 1.296058 4.891706 6.454524 8.858749 2.527377 16 C 5.493763 4.140318 4.272344 12.835254 2.571047 17 C 5.436957 3.610971 4.434613 12.073204 2.543502 18 C 1.375158 5.966421 7.766617 6.859905 4.372917 19 C 6.825799 5.033744 4.722792 14.126716 3.861158 20 C 6.779370 4.596361 4.870401 13.425550 3.838605 21 C 6.037741 2.199206 1.322319 12.288487 3.504495 22 C 2.313810 6.415874 7.923596 7.771488 4.749074 23 C 7.357189 5.201340 4.986103 14.372409 4.327629 24 C 2.446966 6.678410 8.638369 5.392420 5.468735 25 C 6.415060 1.323830 1.353053 11.766573 4.038156 26 C 3.732531 7.885351 9.764859 4.832320 6.769550 27 C 2.823298 6.441315 8.571841 4.834790 5.501998 28 C 4.867137 8.735525 10.697482 3.509378 7.859322 29 C 4.207353 7.452535 9.616680 3.511854 6.793297 30 C 5.060503 8.545282 10.632856 2.592412 7.873153 31 C 6.455622 9.673755 11.778247 1.163095 9.187883 32 H 3.327577 4.928613 5.928365 10.927304 2.141985 33 H 2.959975 2.712983 4.211601 9.343086 2.162661 34 H 3.980183 3.297977 3.919007 10.976816 2.202735 35 H 2.758118 5.284293 7.046028 9.258787 2.814122 36 H 4.037986 5.455405 6.747177 11.013837 2.760630 37 H 3.259195 6.373848 7.828245 10.150137 3.496690 38 H 3.739732 1.953633 4.042724 9.569624 1.929141 39 H 5.192913 3.525426 4.780520 11.346986 2.703412 40 H 7.570205 5.852695 5.241096 14.983368 4.725388 41 H 7.517176 5.193808 5.485483 13.818743 4.710446 42 H 6.369781 3.226828 2.152147 12.899189 3.902477 43 H 3.357138 7.250616 8.661662 7.742302 5.762667 44 H 7.132246 2.102471 2.148144 11.956869 4.873165 45 H 4.091623 8.320709 10.051239 5.636787 7.076575 46 H 2.444203 5.663588 7.849820 5.658016 4.701772 47 H 5.835123 9.702616 11.605964 3.487271 8.848399 48 H 4.841721 7.568948 9.783949 3.491764 7.113575 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371765 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822767 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396941 5.990149 5.387964 22 C 3.912727 4.484231 6.145718 4.781234 2.437344 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483938 6.970592 5.317217 3.576232 25 C 5.569167 3.463338 4.003407 6.467173 6.132840 26 C 6.151600 6.644089 8.278203 6.580345 4.721846 27 C 5.190711 5.701144 6.951214 5.363723 4.109382 28 C 7.339793 7.762502 9.368957 7.652161 5.968763 29 C 6.551825 6.969477 8.214741 6.629823 5.495023 30 C 7.515408 7.907682 9.344762 7.677376 6.295498 31 C 8.888672 9.227589 10.637522 8.981043 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741755 1.088957 2.866750 4.219558 3.051482 35 H 2.160799 4.173319 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774832 3.728330 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863731 3.701960 6.235199 5.548602 43 H 4.950111 5.345787 7.143919 5.831277 3.498589 44 H 6.420019 4.446006 4.796294 7.181277 6.979340 45 H 6.339332 6.843919 8.563875 6.879207 4.850098 46 H 4.531410 5.076792 6.085978 4.612416 3.697333 47 H 8.283443 8.680553 10.363705 8.624428 6.868944 48 H 7.015920 7.390511 8.451714 6.966327 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417146 4.103813 6.807887 4.130213 4.723701 22 C 6.633714 7.237395 1.373183 7.994899 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865156 7.703644 1.467805 9.218402 9.079861 25 C 4.582542 4.099701 7.261282 5.181079 4.747030 26 C 9.092607 9.071441 2.508776 10.460332 10.444091 27 C 8.030586 7.448688 2.476563 9.331246 8.825803 28 C 10.275564 10.049379 3.777756 11.633850 11.432991 29 C 9.344923 8.606021 3.756578 10.625772 9.969506 30 C 10.392743 9.845530 4.267535 11.713214 11.222277 31 C 11.731304 11.053828 5.696823 13.035217 12.418189 32 H 2.754046 3.835822 4.316415 3.981576 4.806941 33 H 4.122584 4.470536 3.576212 5.447885 5.721538 34 H 2.914149 4.171972 4.665155 4.198052 5.169109 35 H 4.575886 3.812388 4.067586 5.600031 4.977795 36 H 3.399732 2.967746 5.339086 4.184389 3.826428 37 H 4.577054 4.602294 4.331059 5.543172 5.560888 38 H 3.984041 2.882581 4.847207 5.034265 4.194023 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320361 4.597802 7.070784 3.958581 5.097452 43 H 7.550589 8.273168 2.218366 8.902949 9.538852 44 H 5.463952 4.625817 7.983085 5.940673 5.159622 45 H 9.235525 9.481423 2.741139 10.607374 10.829534 46 H 7.247078 6.471922 2.660820 8.502534 7.838273 47 H 11.219621 11.088382 4.657047 12.587210 12.470979 48 H 9.670081 8.673513 4.626602 10.893233 10.000718 21 22 23 24 25 21 C 0.000000 22 C 6.829435 0.000000 23 C 4.713159 8.822864 0.000000 24 C 7.815457 2.537918 9.737218 0.000000 25 C 2.086972 7.640471 5.231010 7.968319 0.000000 26 C 8.917558 3.035368 11.051382 1.402877 9.143503 27 C 7.919611 3.766432 9.657656 1.403077 7.714453 28 C 9.954418 4.416508 12.138670 2.424502 9.966870 29 C 9.068061 4.950278 10.879322 2.424609 8.669181 30 C 10.025642 5.215752 12.064659 2.800011 9.754409 31 C 11.255640 6.621426 13.323848 4.229328 10.833234 32 H 4.794827 4.236005 4.840828 5.688540 5.922406 33 H 3.252651 3.763326 6.105228 4.577665 3.887587 34 H 2.649064 4.456847 5.153438 5.924504 4.131686 35 H 6.297632 4.863581 5.741085 4.854748 6.446498 36 H 5.964916 5.804037 4.338234 6.371787 6.410814 37 H 6.875216 4.702626 5.954684 5.379267 7.495092 38 H 3.676754 5.578002 5.087420 5.513400 3.139376 39 H 4.575437 7.201776 3.376996 7.304219 4.136879 40 H 4.611764 8.511838 2.163332 9.949845 5.906656 41 H 5.541809 9.383766 2.145451 9.744811 5.234352 42 H 1.080808 6.889377 4.799781 8.197956 3.146937 43 H 7.558634 1.081069 9.793960 2.946645 8.433480 44 H 3.131877 8.475291 5.779020 8.553482 1.081059 45 H 9.109987 2.745811 11.316196 2.163445 9.561171 46 H 7.254007 4.022262 8.733371 2.146481 6.938783 47 H 10.843004 5.084529 13.140599 3.409980 10.914738 48 H 9.361457 5.891433 11.013594 3.410165 8.730162 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127530 8.077195 7.505800 8.383892 33 H 5.690328 4.832169 6.773175 6.067589 6.938385 34 H 6.973453 6.357872 8.186585 7.667398 8.495842 35 H 6.174790 4.652558 7.111886 5.832425 6.968716 36 H 7.656759 6.333056 8.709097 7.565840 8.673110 37 H 6.516023 5.584947 7.613683 6.829657 7.754289 38 H 6.856329 5.120961 7.694561 6.191334 7.408901 39 H 8.699060 6.870081 9.567971 7.933636 9.231418 40 H 11.135136 10.169964 12.358016 11.492367 12.525594 41 H 11.131712 9.360053 12.045604 10.422529 11.726638 42 H 9.235080 8.464879 10.355036 9.672234 10.556912 43 H 2.934252 4.309059 4.265955 5.311094 5.296438 44 H 9.730972 8.148874 10.445547 8.983871 10.106324 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250131 3.316146 0.000000 34 H 9.856610 2.587001 1.779317 0.000000 35 H 8.208820 3.061827 4.260695 4.715315 0.000000 36 H 9.947954 2.505960 4.735146 4.531408 1.776324 37 H 9.061614 2.488038 4.899694 4.856965 1.774671 38 H 8.570434 4.032745 2.550152 3.470676 3.470064 39 H 10.370781 4.283730 4.506146 4.628508 3.475039 40 H 13.874470 4.519463 6.127197 4.670323 6.485316 41 H 12.857263 5.782257 6.574380 6.174248 5.530606 42 H 11.835415 4.719744 3.649636 2.548351 6.702731 43 H 6.631404 5.175815 4.582211 5.222798 5.926080 44 H 11.089773 6.855889 4.776306 5.183149 7.044043 45 H 4.584501 6.847596 5.920742 7.007388 6.632503 46 H 4.601720 5.549504 4.321247 5.839574 3.811162 47 H 2.670963 8.961075 7.676655 9.038030 8.127291 48 H 2.672963 8.032910 6.545549 8.189625 6.060296 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088298 4.639654 2.414609 0.000000 40 H 5.007025 6.211945 6.009324 4.953640 0.000000 41 H 4.482188 6.253614 4.750752 2.505188 4.301126 42 H 6.199942 7.012996 4.499762 5.237889 4.202579 43 H 6.851013 5.680481 6.555428 8.257255 9.353654 44 H 7.085197 8.241495 3.659494 4.497563 6.696783 45 H 7.965996 6.713484 7.401205 9.220218 11.194677 46 H 5.503707 4.984969 4.189094 5.838885 9.392122 47 H 9.694865 8.521733 8.734331 10.631881 13.275113 48 H 7.813029 7.251725 6.267088 7.895842 11.816496 41 42 43 44 45 41 H 0.000000 42 H 6.004474 0.000000 43 H 10.426353 7.552422 0.000000 44 H 5.442954 4.163520 9.270925 0.000000 45 H 11.588509 9.306017 2.292173 10.230934 0.000000 46 H 8.328687 7.862737 4.770691 7.345209 4.296478 47 H 13.103765 11.198941 4.726711 11.402282 2.462743 48 H 10.348066 10.056264 6.330299 8.923007 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993650996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450166974 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 485. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 4.07D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000324 -0.000000810 -0.000000534 2 9 0.000000200 -0.000000205 0.000000243 3 9 -0.000000252 0.000000896 0.000000792 4 8 -0.000000120 0.000000358 0.000000229 5 7 0.000000128 0.000000042 0.000000860 6 7 0.000000006 -0.000000152 -0.000000563 7 7 0.000000249 0.000000268 0.000000893 8 7 0.000000385 -0.000000005 0.000001618 9 7 -0.000000140 -0.000000191 -0.000000956 10 6 -0.000000025 0.000000116 0.000000100 11 6 -0.000000138 0.000000045 -0.000000320 12 6 0.000000224 -0.000000219 0.000000429 13 6 -0.000000094 0.000000349 0.000000321 14 6 -0.000000291 0.000000269 -0.000000570 15 6 0.000000065 -0.000000293 -0.000000375 16 6 0.000000036 0.000000146 0.000000406 17 6 -0.000000262 0.000000707 0.000000468 18 6 0.000000052 -0.000000565 -0.000000614 19 6 0.000000002 0.000000333 0.000000577 20 6 -0.000000292 0.000000911 0.000000601 21 6 0.000000314 -0.000000103 0.000001189 22 6 0.000000266 -0.000000776 -0.000000613 23 6 -0.000000267 0.000000719 0.000000571 24 6 0.000000107 -0.000000457 -0.000000620 25 6 0.000000255 0.000000267 0.000001307 26 6 0.000000106 -0.000000725 -0.000000878 27 6 -0.000000154 -0.000000127 -0.000000578 28 6 0.000000056 -0.000000666 -0.000000915 29 6 -0.000000113 -0.000000023 -0.000000689 30 6 -0.000000021 -0.000000293 -0.000000847 31 6 -0.000000154 -0.000000295 -0.000000924 32 1 0.000000003 -0.000000167 -0.000000296 33 1 0.000000287 -0.000000297 0.000000340 34 1 0.000000327 -0.000000408 0.000000365 35 1 -0.000000402 0.000000428 -0.000000514 36 1 -0.000000386 0.000000482 -0.000000427 37 1 -0.000000341 0.000000171 -0.000000837 38 1 -0.000000105 0.000000398 0.000000489 39 1 -0.000000362 0.000000851 0.000000414 40 1 0.000000038 0.000000188 0.000000552 41 1 -0.000000463 0.000001200 0.000000689 42 1 0.000000521 -0.000000299 0.000001019 43 1 0.000000339 -0.000001101 -0.000000782 44 1 0.000000182 0.000000529 0.000001541 45 1 0.000000250 -0.000000953 -0.000001045 46 1 -0.000000217 0.000000107 -0.000000439 47 1 0.000000163 -0.000000871 -0.000001120 48 1 -0.000000282 0.000000222 -0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001618 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000029 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= -2.32D-11 DEPred=-6.68D-12 R= 3.47D+00 Trust test= 3.47D+00 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-1.47779935D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92455 0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14731 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01169 0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 -0.00000 -0.00000 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95820 -0.00000 0.00000 -0.00004 -0.00004 -2.95824 D90 0.18625 -0.00000 0.00000 -0.00004 -0.00004 0.18621 D91 0.20055 -0.00000 0.00000 -0.00004 -0.00004 0.20051 D92 -2.93818 -0.00000 0.00000 -0.00004 -0.00004 -2.93822 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00000 -0.00000 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 -0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.679214D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666347 2.622480 2 9 0 -3.555397 -0.966412 1.769293 3 9 0 -6.962338 -0.892106 -1.447333 4 8 0 -0.771059 0.250109 -1.225936 5 7 0 -2.107289 1.983594 0.748230 6 7 0 1.548477 -1.080828 0.259654 7 7 0 -1.831404 2.689223 -0.369661 8 7 0 -3.692638 3.487775 0.625289 9 7 0 8.589021 0.983219 -1.724635 10 6 0 -1.492579 -0.226752 -0.115884 11 6 0 -0.878226 -1.597556 0.293008 12 6 0 -1.353532 0.788751 1.046295 13 6 0 -2.971504 -0.419541 -0.464818 14 6 0 -0.803505 -2.546899 -0.904054 15 6 0 0.481441 -1.427270 0.908636 16 6 0 -3.932298 -0.775422 0.481624 17 6 0 -3.422678 -0.232975 -1.772410 18 6 0 2.645159 -0.978010 1.082925 19 6 0 -5.275447 -0.939932 0.183825 20 6 0 -4.760321 -0.388426 -2.123521 21 6 0 -3.225107 2.461878 1.316286 22 6 0 2.398283 -1.257585 2.404485 23 6 0 -5.667545 -0.739278 -1.133405 24 6 0 3.930255 -0.573914 0.500098 25 6 0 -2.810318 3.580032 -0.396353 26 6 0 5.129162 -0.655835 1.223958 27 6 0 3.962955 -0.088761 -0.816025 28 6 0 6.328586 -0.255200 0.657063 29 6 0 5.157641 0.313097 -1.393434 30 6 0 6.348408 0.233655 -0.657672 31 6 0 7.583537 0.646728 -1.246549 32 1 0 -1.543337 -2.020639 1.053516 33 1 0 -0.298604 1.051321 1.156145 34 1 0 -1.723738 0.385126 1.987498 35 1 0 -0.125567 -2.143516 -1.657501 36 1 0 -1.792200 -2.676835 -1.352167 37 1 0 -0.433342 -3.525586 -0.587635 38 1 0 -0.968636 1.203508 -1.299699 39 1 0 -2.689897 0.035176 -2.525502 40 1 0 -5.988764 -1.212168 0.953027 41 1 0 -5.102125 -0.241718 -3.142310 42 1 0 -3.647404 2.040618 2.217591 43 1 0 3.080202 -1.234548 3.243035 44 1 0 -2.879198 4.322346 -1.179242 45 1 0 5.130925 -1.048355 2.236127 46 1 0 3.033771 -0.031082 -1.373142 47 1 0 7.253807 -0.322594 1.220380 48 1 0 5.177854 0.690753 -2.410802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442745 0.000000 3 F 8.752930 4.686091 0.000000 4 O 4.559712 4.266599 6.299652 0.000000 5 N 4.998817 3.441238 6.054887 2.947510 0.000000 6 N 2.562493 5.323686 8.682361 3.059185 4.795207 7 N 5.880287 4.572848 6.349313 2.794068 1.350446 8 N 7.090413 4.600800 5.845516 4.737630 2.188836 9 N 9.348665 12.786535 15.666477 9.401981 11.023922 10 C 3.819914 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595657 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952127 4.149414 6.400368 2.815655 4.995524 15 C 1.750865 4.153214 7.826036 2.989774 4.285002 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238441 9.935472 4.302286 5.609714 19 C 6.538954 2.339440 2.347033 4.867560 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572966 21 C 5.876633 3.473828 5.731815 4.168593 1.341998 22 C 1.713969 5.994544 10.128737 5.049537 5.792116 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602625 11.069883 5.075486 6.561582 25 C 7.021413 5.090709 6.192241 3.991889 2.086369 26 C 4.708572 8.707205 12.385314 6.452544 7.717456 27 C 4.964609 7.998735 10.972964 4.763795 6.602228 28 C 6.082430 9.971761 13.471555 7.362471 8.728374 29 C 6.284088 9.357191 12.179873 5.931400 7.756062 30 C 6.762602 10.267214 13.381586 7.142128 8.748580 31 C 8.187967 11.652184 14.628425 8.364030 9.983911 32 H 2.799622 2.381622 6.073994 3.308868 4.055259 33 H 3.260592 3.879935 7.413525 2.557237 2.075300 34 H 3.274410 2.286754 6.393146 3.354398 2.058640 35 H 4.394227 4.989212 6.953534 2.516416 5.171828 36 H 4.824113 3.972144 5.470342 3.102526 5.121577 37 H 3.893254 4.674582 7.092397 3.844133 5.910813 38 H 5.154296 4.562741 6.351210 0.976446 2.469632 39 H 6.420028 4.494167 4.502894 2.327447 3.853970 40 H 6.955485 2.578364 2.609984 5.840426 5.031966 41 H 8.335921 5.200134 2.599297 4.761567 5.390488 42 H 5.764203 3.041654 5.746419 4.830855 2.129372 43 H 2.451573 6.802573 11.089159 6.083430 6.594737 44 H 7.967112 6.092788 6.628304 4.585798 3.127419 45 H 4.443003 8.699244 12.642757 6.964574 7.987384 46 H 4.885013 7.359815 10.033397 3.818045 5.915204 47 H 6.789381 10.842265 14.475490 8.408978 9.652541 48 H 7.107216 9.822885 12.280797 6.081746 8.045137 6 7 8 9 10 6 N 0.000000 7 N 5.102246 0.000000 8 N 6.962407 2.256502 0.000000 9 N 7.600457 10.645734 12.752807 0.000000 10 C 3.180958 2.946543 4.380332 10.280602 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540591 2.417661 3.596302 10.323286 1.549594 13 C 4.625190 3.312597 4.120132 11.713267 1.531712 14 C 3.005894 5.362753 6.863182 10.067504 2.545411 15 C 1.296058 4.891708 6.454524 8.858748 2.527378 16 C 5.493764 4.140314 4.272344 12.835257 2.571047 17 C 5.436959 3.610969 4.434616 12.073207 2.543502 18 C 1.375158 5.966425 7.766617 6.859906 4.372918 19 C 6.825799 5.033740 4.722792 14.126719 3.861158 20 C 6.779372 4.596358 4.870405 13.425553 3.838605 21 C 6.037743 2.199207 1.322319 12.288500 3.504497 22 C 2.313810 6.415874 7.923591 7.771491 4.749072 23 C 7.357190 5.201336 4.986105 14.372412 4.327629 24 C 2.446966 6.678417 8.638373 5.392421 5.468737 25 C 6.415065 1.323830 1.353053 11.766593 4.038156 26 C 3.732534 7.885336 9.764838 4.832320 6.769546 27 C 2.823294 6.441353 8.571878 4.834791 5.502008 28 C 4.867139 8.735516 10.697467 3.509378 7.859318 29 C 4.207350 7.452572 9.616718 3.511855 6.793306 30 C 5.060503 8.545296 10.632868 2.592412 7.873156 31 C 6.455621 9.673771 11.778262 1.163095 9.187887 32 H 3.327577 4.928611 5.928364 10.927303 2.141985 33 H 2.959977 2.712984 4.211601 9.343094 2.162661 34 H 3.980183 3.297977 3.919007 10.976823 2.202735 35 H 2.758117 5.284295 7.046031 9.258781 2.814123 36 H 4.037986 5.455404 6.747178 11.013831 2.760630 37 H 3.259194 6.373848 7.828246 10.150129 3.496690 38 H 3.739736 1.953634 4.042727 9.569634 1.929140 39 H 5.192915 3.525425 4.780525 11.346989 2.703412 40 H 7.570205 5.852691 5.241094 14.983371 4.725388 41 H 7.517178 5.193805 5.485487 13.818746 4.710446 42 H 6.369782 3.226828 2.152147 12.899199 3.902479 43 H 3.357138 7.250616 8.661656 7.742307 5.762666 44 H 7.132252 2.102471 2.148145 11.956892 4.873165 45 H 4.091630 8.320676 10.051196 5.636786 7.076566 46 H 2.444195 5.663652 7.849882 5.658017 4.701790 47 H 5.835126 9.702594 11.605934 3.487270 8.848393 48 H 4.841716 7.569005 9.784008 3.491765 7.113589 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482002 17 C 3.549968 3.642855 1.395766 3.601160 4.884311 18 C 3.663611 4.371764 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396943 5.990151 5.387963 22 C 3.912727 4.484227 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483940 6.970593 5.317217 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132842 26 C 6.151603 6.644074 8.278200 6.580357 4.721849 27 C 5.190708 5.701167 6.951222 5.363705 4.109380 28 C 7.339795 7.762492 9.368955 7.652170 5.968764 29 C 6.551822 6.969498 8.214748 6.629807 5.495021 30 C 7.515408 7.907687 9.344764 7.677372 6.295498 31 C 8.888671 9.227596 10.637525 8.981038 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051480 35 H 2.160799 4.173320 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709760 3.774832 3.728332 39 H 3.727192 3.887349 2.128965 3.585342 4.897901 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610795 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701964 6.235201 5.548600 43 H 4.950110 5.345784 7.143918 5.831277 3.498589 44 H 6.420019 4.446006 4.796292 7.181278 6.979341 45 H 6.339339 6.843891 8.563870 6.879231 4.850104 46 H 4.531403 5.076833 6.085991 4.612382 3.697329 47 H 8.283447 8.680535 10.363700 8.624443 6.868947 48 H 7.015914 7.390544 8.451725 6.966301 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417147 4.103817 6.807886 4.130215 4.723706 22 C 6.633712 7.237394 1.373183 7.994896 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703646 1.467805 9.218402 9.079862 25 C 4.582539 4.099700 7.261285 5.181075 4.747029 26 C 9.092603 9.071439 2.508776 10.460329 10.444090 27 C 8.030593 7.448694 2.476563 9.331252 8.825808 28 C 10.275562 10.049378 3.777757 11.633847 11.432991 29 C 9.344930 8.606027 3.756578 10.625778 9.969511 30 C 10.392745 9.845532 4.267536 11.713216 11.222280 31 C 11.731307 11.053831 5.696824 13.035219 12.418191 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576212 5.447885 5.721538 34 H 2.914149 4.171973 4.665153 4.198053 5.169110 35 H 4.575887 3.812389 4.067587 5.600032 4.977797 36 H 3.399733 2.967746 5.339086 4.184389 3.826427 37 H 4.577053 4.602294 4.331060 5.543171 5.560888 38 H 3.984040 2.882579 4.847209 5.034263 4.194022 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320365 4.597808 7.070780 3.958586 5.097460 43 H 7.550586 8.273167 2.218366 8.902946 9.538850 44 H 5.463948 4.625815 7.983089 5.940667 5.159618 45 H 9.235518 9.481421 2.741141 10.607369 10.829533 46 H 7.247090 6.471933 2.660819 8.502544 7.838280 47 H 11.219615 11.088379 4.657048 12.587206 12.470978 48 H 9.670092 8.673521 4.626602 10.893242 10.000725 21 22 23 24 25 21 C 0.000000 22 C 6.829429 0.000000 23 C 4.713162 8.822862 0.000000 24 C 7.815459 2.537919 9.737219 0.000000 25 C 2.086972 7.640469 5.231007 7.968326 0.000000 26 C 8.917537 3.035366 11.051381 1.402877 9.143486 27 C 7.919643 3.766436 9.657662 1.403077 7.714492 28 C 9.954403 4.416508 12.138669 2.424502 9.966859 29 C 9.068093 4.950282 10.879327 2.424609 8.669222 30 C 10.025651 5.215754 12.064661 2.800012 9.754424 31 C 11.255651 6.621429 13.323851 4.229328 10.833252 32 H 4.794826 4.236005 4.840827 5.688540 5.922405 33 H 3.252650 3.763323 6.105228 4.577667 3.887588 34 H 2.649063 4.456841 5.153439 5.924504 4.131686 35 H 6.297635 4.863582 5.741087 4.854747 6.446502 36 H 5.964918 5.804038 4.338235 6.371786 6.410814 37 H 6.875216 4.702628 5.954684 5.379266 7.495093 38 H 3.676756 5.578002 5.087418 5.513405 3.139378 39 H 4.575442 7.201776 3.376996 7.304222 4.136881 40 H 4.611765 8.511836 2.163332 9.949846 5.906651 41 H 5.541814 9.383765 2.145451 9.744813 5.234351 42 H 1.080808 6.889369 4.799788 8.197955 3.146937 43 H 7.558627 1.081069 9.793958 2.946647 8.433479 44 H 3.131877 8.475290 5.779015 8.553490 1.081059 45 H 9.109946 2.745806 11.316193 2.163446 9.561133 46 H 7.254062 4.022266 8.733379 2.146481 6.938850 47 H 10.842975 5.084528 13.140596 3.409980 10.914712 48 H 9.361507 5.891437 11.013601 3.410166 8.730225 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812781 6.127527 8.077198 7.505797 8.383891 33 H 5.690310 4.832197 6.773163 6.067614 6.938392 34 H 6.973437 6.357891 8.186574 7.667416 8.495846 35 H 6.174802 4.652538 7.111894 5.832406 6.968712 36 H 7.656770 6.333039 8.709104 7.565824 8.673106 37 H 6.516042 5.584922 7.613696 6.829633 7.754284 38 H 6.856322 5.120985 7.694556 6.191356 7.408909 39 H 8.699059 6.870088 9.567971 7.933642 9.231421 40 H 11.135133 10.169970 12.358013 11.492374 12.525596 41 H 11.131713 9.360057 12.045604 10.422533 11.726641 42 H 9.235057 8.464906 10.355019 9.672262 10.556917 43 H 2.934249 4.309066 4.265955 5.311102 5.296443 44 H 9.730955 8.148917 10.445537 8.983916 10.106341 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250139 3.316146 0.000000 34 H 9.856615 2.587000 1.779317 0.000000 35 H 8.208814 3.061826 4.260695 4.715315 0.000000 36 H 9.947948 2.505960 4.735146 4.531408 1.776323 37 H 9.061607 2.488038 4.899694 4.856964 1.774671 38 H 8.570443 4.032744 2.550152 3.470676 3.470066 39 H 10.370784 4.283730 4.506146 4.628509 3.475041 40 H 13.874472 4.519463 6.127198 4.670324 6.485317 41 H 12.857265 5.782256 6.574380 6.174250 5.530607 42 H 11.835423 4.719743 3.649635 2.548350 6.702734 43 H 6.631409 5.175814 4.582209 5.222792 5.926081 44 H 11.089794 6.855887 4.776306 5.183149 7.044046 45 H 4.584501 6.847603 5.920708 7.007359 6.632527 46 H 4.601720 5.549497 4.321298 5.839607 3.811122 47 H 2.670963 8.961079 7.676632 9.038011 8.127306 48 H 2.672964 8.032904 6.545588 8.189653 6.060265 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812267 0.000000 39 H 3.088297 4.639654 2.414608 0.000000 40 H 5.007026 6.211944 6.009322 4.953640 0.000000 41 H 4.482188 6.253614 4.750750 2.505188 4.301126 42 H 6.199945 7.012996 4.499765 5.237895 4.202583 43 H 6.851014 5.680483 6.555429 8.257255 9.353651 44 H 7.085196 8.241496 3.659495 4.497564 6.696776 45 H 7.966019 6.713521 7.401189 9.220217 11.194671 46 H 5.503676 4.984923 4.189136 5.838895 9.392133 47 H 9.694880 8.521756 8.734320 10.631880 13.275108 48 H 7.813003 7.251688 6.267121 7.895850 11.816506 41 42 43 44 45 41 H 0.000000 42 H 6.004482 0.000000 43 H 10.426352 7.552412 0.000000 44 H 5.442951 4.163520 9.270925 0.000000 45 H 11.588509 9.305974 2.292159 10.230897 0.000000 46 H 8.328693 7.862786 4.770700 7.345280 4.296478 47 H 13.103764 11.198910 4.726708 11.402256 2.462742 48 H 10.348071 10.056308 6.330308 8.923077 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991756973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448273146 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2428. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2523 2059. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000195 -0.000000676 -0.000000558 2 9 0.000000182 -0.000000211 0.000000293 3 9 -0.000000286 0.000000893 0.000000770 4 8 -0.000000188 0.000000393 0.000000163 5 7 0.000000388 -0.000000092 0.000000793 6 7 -0.000000132 -0.000000248 -0.000000441 7 7 0.000000030 0.000000163 0.000001113 8 7 0.000000261 0.000000214 0.000001361 9 7 -0.000000154 -0.000000219 -0.000000986 10 6 -0.000000028 0.000000152 0.000000242 11 6 0.000000020 -0.000000095 -0.000000240 12 6 0.000000217 -0.000000155 0.000000414 13 6 -0.000000085 0.000000318 0.000000334 14 6 -0.000000329 0.000000305 -0.000000518 15 6 0.000000013 -0.000000306 -0.000000472 16 6 0.000000025 0.000000172 0.000000350 17 6 -0.000000247 0.000000718 0.000000440 18 6 0.000000146 -0.000000421 -0.000000624 19 6 -0.000000074 0.000000341 0.000000482 20 6 -0.000000354 0.000000904 0.000000587 21 6 0.000000513 -0.000000179 0.000001082 22 6 0.000000254 -0.000000912 -0.000000659 23 6 -0.000000143 0.000000710 0.000000704 24 6 -0.000000001 -0.000000416 -0.000000793 25 6 0.000000316 0.000000321 0.000001360 26 6 0.000000231 -0.000000722 -0.000000893 27 6 -0.000000034 -0.000000038 -0.000000643 28 6 0.000000135 -0.000000597 -0.000001187 29 6 -0.000000041 -0.000000050 -0.000000514 30 6 -0.000000019 -0.000000306 -0.000000897 31 6 -0.000000393 -0.000000322 -0.000000736 32 1 0.000000020 -0.000000178 -0.000000296 33 1 0.000000222 -0.000000294 0.000000331 34 1 0.000000332 -0.000000401 0.000000357 35 1 -0.000000386 0.000000432 -0.000000541 36 1 -0.000000381 0.000000474 -0.000000435 37 1 -0.000000340 0.000000180 -0.000000868 38 1 -0.000000056 0.000000392 0.000000453 39 1 -0.000000344 0.000000857 0.000000411 40 1 0.000000075 0.000000192 0.000000565 41 1 -0.000000457 0.000001200 0.000000682 42 1 0.000000446 -0.000000333 0.000001128 43 1 0.000000436 -0.000001097 -0.000000730 44 1 0.000000139 0.000000522 0.000001586 45 1 0.000000249 -0.000001047 -0.000000957 46 1 -0.000000181 0.000000143 -0.000000413 47 1 0.000000123 -0.000000917 -0.000001110 48 1 -0.000000315 0.000000235 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001586 RMS 0.000000544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000049 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= -1.50D-11 DEPred=-7.68D-12 R= 1.95D+00 Trust test= 1.95D+00 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-4.43537845D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86159 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95711 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00001 -0.00001 3.12486 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75877 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00001 -0.00001 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00001 -0.00001 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00001 -0.00001 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00001 0.00001 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23760 D65 -2.23446 0.00000 0.00000 0.00001 0.00001 -2.23445 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00001 0.00001 -0.14731 D68 3.01168 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00001 0.00001 -3.12475 D87 3.12872 -0.00000 0.00000 -0.00001 -0.00001 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95824 0.00000 0.00000 0.00007 0.00007 -2.95817 D90 0.18621 0.00000 0.00000 0.00007 0.00007 0.18628 D91 0.20051 0.00000 0.00000 0.00007 0.00007 0.20059 D92 -2.93822 0.00000 0.00000 0.00007 0.00007 -2.93815 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00001 -0.00001 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01172 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.490237D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748109 -1.666340 2.622490 2 9 0 -3.555398 -0.966396 1.769302 3 9 0 -6.962339 -0.892114 -1.447324 4 8 0 -0.771059 0.250093 -1.225940 5 7 0 -2.107283 1.983599 0.748210 6 7 0 1.548475 -1.080829 0.259660 7 7 0 -1.831392 2.689218 -0.369685 8 7 0 -3.692630 3.487780 0.625249 9 7 0 8.589012 0.983247 -1.724626 10 6 0 -1.492579 -0.226757 -0.115883 11 6 0 -0.878227 -1.597558 0.293020 12 6 0 -1.353530 0.788756 1.046287 13 6 0 -2.971504 -0.419547 -0.464814 14 6 0 -0.803509 -2.546911 -0.904034 15 6 0 0.481440 -1.427269 0.908645 16 6 0 -3.932298 -0.775417 0.481631 17 6 0 -3.422678 -0.232991 -1.772408 18 6 0 2.645159 -0.978012 1.082928 19 6 0 -5.275448 -0.939928 0.183834 20 6 0 -4.760322 -0.388443 -2.123517 21 6 0 -3.225103 2.461888 1.316257 22 6 0 2.398287 -1.257584 2.404490 23 6 0 -5.667546 -0.739285 -1.133398 24 6 0 3.930253 -0.573914 0.500100 25 6 0 -2.810305 3.580029 -0.396389 26 6 0 5.129173 -0.655913 1.223931 27 6 0 3.962939 -0.088678 -0.815994 28 6 0 6.328595 -0.255271 0.657038 29 6 0 5.157623 0.313187 -1.393400 30 6 0 6.348402 0.233669 -0.657666 31 6 0 7.583530 0.646749 -1.246541 32 1 0 -1.543338 -2.020634 1.053532 33 1 0 -0.298601 1.051324 1.156135 34 1 0 -1.723737 0.385141 1.987493 35 1 0 -0.125572 -2.143534 -1.657486 36 1 0 -1.792205 -2.676851 -1.352145 37 1 0 -0.433345 -3.525596 -0.587609 38 1 0 -0.968631 1.203493 -1.299710 39 1 0 -2.689897 0.035152 -2.525502 40 1 0 -5.988764 -1.212157 0.953039 41 1 0 -5.102126 -0.241743 -3.142307 42 1 0 -3.647405 2.040635 2.217563 43 1 0 3.080208 -1.234538 3.243037 44 1 0 -2.879180 4.322337 -1.179284 45 1 0 5.130944 -1.048506 2.236072 46 1 0 3.033745 -0.030942 -1.373089 47 1 0 7.253826 -0.322728 1.220330 48 1 0 5.177826 0.690909 -2.410744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442749 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559715 4.266599 6.299651 0.000000 5 N 4.998824 3.441240 6.054888 2.947509 0.000000 6 N 2.562494 5.323685 8.682359 3.059182 4.795202 7 N 5.880291 4.572852 6.349320 2.794067 1.350446 8 N 7.090422 4.600802 5.845514 4.737626 2.188837 9 N 9.348662 12.786529 15.666473 9.401974 11.023899 10 C 3.819917 2.890711 5.668661 1.407198 2.451569 11 C 2.841853 3.121701 6.367328 2.394273 3.813458 12 C 3.595664 2.907152 6.364131 2.406750 1.443829 13 C 4.992140 2.373026 4.137077 2.422745 2.827263 14 C 3.952125 4.149415 6.400368 2.815654 4.995523 15 C 1.750866 4.153215 7.826036 2.989774 4.285002 16 C 5.223336 1.355221 3.593833 3.736430 3.318722 17 C 6.226162 3.619283 3.615152 2.750106 3.605143 18 C 2.538276 6.238441 9.935471 4.302285 5.609713 19 C 6.538957 2.339440 2.347034 4.867559 4.347735 20 C 7.382440 4.115813 2.357923 4.138550 4.572966 21 C 5.876643 3.473828 5.731810 4.168589 1.341998 22 C 1.713969 5.994548 10.128739 5.049541 5.792122 23 C 7.491779 3.597001 1.341043 4.996301 4.861072 24 C 3.977936 7.602623 11.069881 5.075484 6.561575 25 C 7.021419 5.090713 6.192246 3.991886 2.086369 26 C 4.708572 8.707215 12.385316 6.452553 7.717488 27 C 4.964606 7.998720 10.972957 4.763775 6.602171 28 C 6.082429 9.971768 13.471557 7.362478 8.728396 29 C 6.284084 9.357177 12.179867 5.931382 7.756006 30 C 6.762599 10.267209 13.381584 7.142123 8.748563 31 C 8.187964 11.652178 14.628422 8.364025 9.983890 32 H 2.799622 2.381623 6.073995 3.308869 4.055260 33 H 3.260598 3.879935 7.413525 2.557239 2.075299 34 H 3.274419 2.286753 6.393145 3.354398 2.058640 35 H 4.394226 4.989211 6.953532 2.516413 5.171825 36 H 4.824111 3.972145 5.470341 3.102526 5.121577 37 H 3.893251 4.674585 7.092397 3.844131 5.910813 38 H 5.154298 4.562742 6.351213 0.976446 2.469630 39 H 6.420030 4.494167 4.502894 2.327445 3.853969 40 H 6.955488 2.578363 2.609984 5.840426 5.031968 41 H 8.335923 5.200134 2.599296 4.761566 5.390487 42 H 5.764216 3.041651 5.746408 4.830851 2.129372 43 H 2.451575 6.802578 11.089162 6.083432 6.594743 44 H 7.967118 6.092793 6.628313 4.585795 3.127420 45 H 4.443004 8.699262 12.642760 6.964591 7.987448 46 H 4.885009 7.359789 10.033386 3.818006 5.915104 47 H 6.789381 10.842278 14.475494 8.408991 9.652585 48 H 7.107211 9.822863 12.280788 6.081719 8.045051 6 7 8 9 10 6 N 0.000000 7 N 5.102238 0.000000 8 N 6.962401 2.256502 0.000000 9 N 7.600458 10.645704 12.752777 0.000000 10 C 3.180955 2.946544 4.380330 10.280595 0.000000 11 C 2.481331 4.441188 5.821676 10.017987 1.556832 12 C 3.540588 2.417661 3.596303 10.323271 1.549594 13 C 4.625188 3.312601 4.120129 11.713261 1.531712 14 C 3.005895 5.362753 6.863179 10.067514 2.545410 15 C 1.296058 4.891706 6.454524 8.858748 2.527377 16 C 5.493762 4.140319 4.272344 12.835251 2.571047 17 C 5.436956 3.610973 4.434611 12.073202 2.543502 18 C 1.375158 5.966420 7.766617 6.859904 4.372917 19 C 6.825798 5.033746 4.722791 14.126714 3.861158 20 C 6.779369 4.596363 4.870399 13.425549 3.838605 21 C 6.037739 2.199206 1.322319 12.288476 3.504494 22 C 2.313810 6.415876 7.923600 7.771486 4.749075 23 C 7.357188 5.201343 4.986102 14.372407 4.327629 24 C 2.446966 6.678406 8.638366 5.392419 5.468734 25 C 6.415057 1.323830 1.353053 11.766559 4.038156 26 C 3.732529 7.885365 9.764877 4.832320 6.769555 27 C 2.823301 6.441286 8.571812 4.834789 5.501990 28 C 4.867136 8.735535 10.697495 3.509377 7.859325 29 C 4.207356 7.452506 9.616651 3.511854 6.793289 30 C 5.060504 8.545273 10.632847 2.592412 7.873151 31 C 6.455622 9.673743 11.778236 1.163095 9.187880 32 H 3.327578 4.928613 5.928365 10.927304 2.141986 33 H 2.959973 2.712982 4.211601 9.343077 2.162661 34 H 3.980181 3.297977 3.919008 10.976809 2.202735 35 H 2.758119 5.284292 7.046026 9.258792 2.814121 36 H 4.037987 5.455406 6.747175 11.013842 2.760630 37 H 3.259196 6.373848 7.828244 10.150143 3.496690 38 H 3.739730 1.953633 4.042723 9.569618 1.929141 39 H 5.192912 3.525428 4.780518 11.346985 2.703412 40 H 7.570204 5.852697 5.241096 14.983365 4.725387 41 H 7.517176 5.193810 5.485481 13.818743 4.710446 42 H 6.369780 3.226828 2.152147 12.899179 3.902475 43 H 3.357138 7.250617 8.661665 7.742297 5.762669 44 H 7.132243 2.102472 2.148144 11.956854 4.873165 45 H 4.091618 8.320738 10.051274 5.636787 7.076582 46 H 2.444210 5.663537 7.849770 5.658016 4.701757 47 H 5.835121 9.702636 11.605989 3.487271 8.848405 48 H 4.841725 7.568903 9.783901 3.491763 7.113564 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482002 17 C 3.549968 3.642854 1.395767 3.601159 4.884311 18 C 3.663611 4.371764 5.852717 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396939 5.990148 5.387963 22 C 3.912727 4.484233 6.145719 4.781233 2.437344 23 C 5.070392 5.069188 2.796047 5.194128 6.515619 24 C 4.920590 5.483936 6.970591 5.317218 3.576232 25 C 5.569167 3.463338 4.003408 6.467173 6.132840 26 C 6.151597 6.644100 8.278206 6.580336 4.721844 27 C 5.190714 5.701124 6.951208 5.363738 4.109384 28 C 7.339791 7.762510 9.368959 7.652155 5.968761 29 C 6.551828 6.969459 8.214736 6.629837 5.495024 30 C 7.515409 7.907676 9.344760 7.677379 6.295498 31 C 8.888672 9.227581 10.637520 8.981047 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741755 1.088957 2.866750 4.219558 3.051482 35 H 2.160799 4.173319 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734700 38 H 3.223484 2.413267 2.709762 3.774832 3.728330 39 H 3.727192 3.887348 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426717 5.667200 6.473931 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960712 2.863731 3.701957 6.235198 5.548602 43 H 4.950111 5.345790 7.143921 5.831276 3.498590 44 H 6.420019 4.446006 4.796295 7.181277 6.979339 45 H 6.339326 6.843941 8.563880 6.879187 4.850094 46 H 4.531416 5.076758 6.085967 4.612444 3.697337 47 H 8.283440 8.680568 10.363709 8.624416 6.868942 48 H 7.015924 7.390483 8.451706 6.966349 6.128708 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747344 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417144 4.103811 6.807887 4.130212 4.723699 22 C 6.633715 7.237396 1.373183 7.994899 8.514924 23 C 2.370803 2.388325 8.606402 1.388920 1.387978 24 C 7.865155 7.703643 1.467805 9.218401 9.079860 25 C 4.582543 4.099701 7.261281 5.181081 4.747031 26 C 9.092610 9.071443 2.508775 10.460334 10.444092 27 C 8.030580 7.448684 2.476563 9.331241 8.825800 28 C 10.275566 10.049380 3.777756 11.633851 11.432992 29 C 9.344917 8.606018 3.756577 10.625768 9.969504 30 C 10.392741 9.845529 4.267534 11.713212 11.222277 31 C 11.731302 11.053827 5.696822 13.035214 12.418188 32 H 2.754046 3.835822 4.316414 3.981575 4.806941 33 H 4.122584 4.470536 3.576212 5.447885 5.721539 34 H 2.914148 4.171972 4.665155 4.198052 5.169109 35 H 4.575886 3.812387 4.067586 5.600031 4.977795 36 H 3.399733 2.967746 5.339085 4.184389 3.826427 37 H 4.577055 4.602294 4.331059 5.543172 5.560888 38 H 3.984042 2.882582 4.847206 5.034266 4.194025 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413616 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320358 4.597798 7.070784 3.958577 5.097449 43 H 7.550590 8.273169 2.218365 8.902949 9.538853 44 H 5.463954 4.625818 7.983084 5.940675 5.159624 45 H 9.235530 9.481426 2.741138 10.607378 10.829536 46 H 7.247068 6.471915 2.660820 8.502526 7.838268 47 H 11.219625 11.088385 4.657047 12.587214 12.470982 48 H 9.670073 8.673508 4.626602 10.893227 10.000714 21 22 23 24 25 21 C 0.000000 22 C 6.829439 0.000000 23 C 4.713157 8.822864 0.000000 24 C 7.815454 2.537918 9.737217 0.000000 25 C 2.086972 7.640474 5.231011 7.968316 0.000000 26 C 8.917574 3.035369 11.051384 1.402877 9.143519 27 C 7.919585 3.766429 9.657653 1.403077 7.714422 28 C 9.954430 4.416509 12.138671 2.424502 9.966882 29 C 9.068035 4.950275 10.879319 2.424609 8.669150 30 C 10.025634 5.215750 12.064658 2.800010 9.754399 31 C 11.255630 6.621424 13.323847 4.229327 10.833221 32 H 4.794827 4.236005 4.840827 5.688540 5.922407 33 H 3.252651 3.763330 6.105228 4.577662 3.887587 34 H 2.649064 4.456849 5.153438 5.924502 4.131687 35 H 6.297630 4.863580 5.741085 4.854750 6.446497 36 H 5.964914 5.804037 4.338234 6.371787 6.410814 37 H 6.875215 4.702624 5.954684 5.379268 7.495092 38 H 3.676753 5.578004 5.087421 5.513397 3.139375 39 H 4.575435 7.201777 3.376996 7.304219 4.136879 40 H 4.611763 8.511838 2.163332 9.949844 5.906657 41 H 5.541807 9.383766 2.145451 9.744811 5.234353 42 H 1.080808 6.889382 4.799777 8.197954 3.146937 43 H 7.558638 1.081069 9.793961 2.946643 8.433483 44 H 3.131877 8.475293 5.779023 8.553478 1.081059 45 H 9.110019 2.745815 11.316198 2.163445 9.561204 46 H 7.253962 4.022258 8.733365 2.146481 6.938730 47 H 10.843027 5.084530 13.140601 3.409980 10.914761 48 H 9.361416 5.891429 11.013589 3.410165 8.730113 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719530 2.451961 2.453131 1.429318 32 H 6.812775 6.127533 8.077193 7.505803 8.383892 33 H 5.690342 4.832145 6.773185 6.067566 6.938378 34 H 6.973463 6.357855 8.186592 7.667381 8.495837 35 H 6.174781 4.652575 7.111879 5.832441 6.968721 36 H 7.656750 6.333069 8.709090 7.565854 8.673114 37 H 6.516008 5.584969 7.613673 6.829677 7.754294 38 H 6.856337 5.120943 7.694567 6.191317 7.408896 39 H 8.699061 6.870078 9.567973 7.933633 9.231417 40 H 11.135138 10.169959 12.358017 11.492363 12.525592 41 H 11.131713 9.360051 12.045605 10.422528 11.726638 42 H 9.235096 8.464855 10.355048 9.672211 10.556905 43 H 2.934255 4.309053 4.265956 5.311088 5.296434 44 H 9.730988 8.148842 10.445559 8.983838 10.106313 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250123 3.316146 0.000000 34 H 9.856603 2.587002 1.779317 0.000000 35 H 8.208824 3.061827 4.260695 4.715315 0.000000 36 H 9.947958 2.505960 4.735146 4.531408 1.776324 37 H 9.061619 2.488039 4.899694 4.856966 1.774671 38 H 8.570428 4.032745 2.550151 3.470676 3.470063 39 H 10.370780 4.283730 4.506146 4.628508 3.475038 40 H 13.874467 4.519463 6.127197 4.670322 6.485316 41 H 12.857263 5.782256 6.574380 6.174248 5.530605 42 H 11.835406 4.719743 3.649637 2.548352 6.702730 43 H 6.631399 5.175815 4.582214 5.222800 5.926080 44 H 11.089760 6.855889 4.776305 5.183149 7.044041 45 H 4.584501 6.847589 5.920770 7.007409 6.632483 46 H 4.601719 5.549510 4.321204 5.839544 3.811195 47 H 2.670963 8.961071 7.676672 9.038044 8.127279 48 H 2.672963 8.032914 6.545516 8.189600 6.060321 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088297 4.639653 2.414611 0.000000 40 H 5.007026 6.211946 6.009324 4.953640 0.000000 41 H 4.482187 6.253613 4.750753 2.505188 4.301126 42 H 6.199940 7.012995 4.499761 5.237886 4.202575 43 H 6.851013 5.680480 6.555429 8.257256 9.353655 44 H 7.085197 8.241495 3.659493 4.497564 6.696785 45 H 7.965978 6.713454 7.401220 9.220220 11.194680 46 H 5.503732 4.985008 4.189060 5.838879 9.392114 47 H 9.694854 8.521714 8.734342 10.631884 13.275116 48 H 7.813051 7.251757 6.267062 7.895837 11.816489 41 42 43 44 45 41 H 0.000000 42 H 6.004470 0.000000 43 H 10.426354 7.552427 0.000000 44 H 5.442956 4.163520 9.270928 0.000000 45 H 11.588509 9.306050 2.292184 10.230968 0.000000 46 H 8.328684 7.862696 4.770684 7.345154 4.296478 47 H 13.103767 11.198964 4.726714 11.402306 2.462744 48 H 10.348064 10.056226 6.330291 8.922954 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4995508761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4452024575 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2266. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3492. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3306 2956. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000354 -0.000000886 -0.000000531 2 9 0.000000209 -0.000000208 0.000000245 3 9 -0.000000209 0.000000903 0.000000810 4 8 -0.000000065 0.000000337 0.000000242 5 7 0.000000130 -0.000000043 0.000000927 6 7 0.000000112 -0.000000110 -0.000000595 7 7 0.000000332 0.000000341 0.000000817 8 7 0.000000544 -0.000000039 0.000001616 9 7 -0.000000106 -0.000000165 -0.000000955 10 6 0.000000005 0.000000081 0.000000053 11 6 -0.000000218 0.000000112 -0.000000324 12 6 0.000000233 -0.000000234 0.000000441 13 6 -0.000000096 0.000000359 0.000000325 14 6 -0.000000264 0.000000251 -0.000000580 15 6 0.000000045 -0.000000288 -0.000000331 16 6 -0.000000017 0.000000134 0.000000407 17 6 -0.000000284 0.000000703 0.000000467 18 6 0.000000021 -0.000000605 -0.000000627 19 6 0.000000054 0.000000336 0.000000607 20 6 -0.000000278 0.000000907 0.000000624 21 6 0.000000185 0.000000013 0.000001154 22 6 0.000000272 -0.000000709 -0.000000648 23 6 -0.000000334 0.000000716 0.000000518 24 6 0.000000089 -0.000000482 -0.000000588 25 6 0.000000051 0.000000283 0.000001354 26 6 0.000000069 -0.000000728 -0.000000875 27 6 -0.000000209 -0.000000158 -0.000000548 28 6 0.000000051 -0.000000705 -0.000000786 29 6 -0.000000217 -0.000000018 -0.000000758 30 6 -0.000000013 -0.000000298 -0.000000799 31 6 -0.000000022 -0.000000278 -0.000001020 32 1 -0.000000002 -0.000000160 -0.000000296 33 1 0.000000323 -0.000000307 0.000000344 34 1 0.000000322 -0.000000409 0.000000373 35 1 -0.000000400 0.000000432 -0.000000514 36 1 -0.000000397 0.000000486 -0.000000430 37 1 -0.000000342 0.000000165 -0.000000821 38 1 -0.000000139 0.000000418 0.000000489 39 1 -0.000000357 0.000000856 0.000000409 40 1 0.000000024 0.000000188 0.000000537 41 1 -0.000000465 0.000001200 0.000000692 42 1 0.000000543 -0.000000319 0.000001014 43 1 0.000000314 -0.000001106 -0.000000780 44 1 0.000000218 0.000000492 0.000001552 45 1 0.000000245 -0.000000919 -0.000001055 46 1 -0.000000214 0.000000088 -0.000000435 47 1 0.000000172 -0.000000849 -0.000001128 48 1 -0.000000267 0.000000219 -0.000000594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001616 RMS 0.000000543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000056 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= 3.82D-11 DEPred=-2.49D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-6.10818136D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45849 0.54151 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 -0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 -0.00000 0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 -0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 0.00000 2.59867 R12 2.50168 0.00000 -0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 -0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 -0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 -0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 -0.00000 0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 -0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 -0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 -0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 -0.00000 0.00000 2.04807 R36 2.62290 -0.00000 -0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 -0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 -0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 -0.00000 0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 0.00000 0.00000 -0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 -0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 -0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 -0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 -0.00000 0.00000 1.91170 A5 2.26842 -0.00000 -0.00000 0.00000 -0.00000 2.26842 A6 1.95711 -0.00000 0.00000 -0.00000 0.00000 1.95712 A7 1.78977 -0.00000 -0.00000 0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 -0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 -0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 -0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 -0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 -0.00000 -0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 -0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 -0.00000 -0.00000 -0.00000 1.88478 A21 1.91841 0.00000 0.00000 -0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 -0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 -0.00000 0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 -0.00000 0.00000 2.10447 A29 2.03434 -0.00000 -0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 -0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 -0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 -0.00000 0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 -0.00000 0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 -0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 0.00000 2.17761 A39 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 -0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 0.00000 2.05467 A44 2.09660 -0.00000 -0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 -0.00000 0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 -0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 -0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 -0.00000 0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 -0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 -0.00000 0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 -0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 0.00000 1.92203 A58 2.11033 -0.00000 -0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 -0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 -0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 -0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 -0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 -0.00000 0.00000 2.00544 A67 2.12206 -0.00000 -0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 0.00000 2.09853 A71 2.07661 -0.00000 -0.00000 0.00000 -0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 0.00000 2.10711 A73 2.07157 -0.00000 -0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 -0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 -0.00000 0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 -0.00000 0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D3 -0.00480 -0.00000 -0.00000 -0.00000 -0.00000 -0.00480 D4 3.12486 -0.00000 0.00000 -0.00000 0.00000 3.12487 D5 -2.84284 0.00000 -0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75877 -0.00000 -0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 -0.00000 0.00000 -0.00000 0.00000 3.00361 D9 0.01504 -0.00000 -0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01687 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 -0.00000 0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 -0.00000 0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 -0.00000 0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 -0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 D23 -3.12614 0.00000 -0.00000 0.00000 -0.00000 -3.12614 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 -0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 -0.00000 0.00000 -0.00000 -0.91612 D31 1.23793 -0.00000 -0.00000 0.00000 0.00000 1.23793 D32 -2.99482 -0.00000 -0.00000 0.00000 -0.00000 -2.99482 D33 -2.98587 0.00000 -0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 -0.00000 -0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 -0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 -0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04855 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 -0.00000 0.00000 -0.00000 1.88658 D64 -1.23760 -0.00000 -0.00000 0.00000 -0.00000 -1.23761 D65 -2.23445 -0.00000 -0.00000 0.00000 -0.00000 -2.23445 D66 0.92455 0.00000 -0.00000 0.00000 -0.00000 0.92455 D67 -0.14731 -0.00000 -0.00000 0.00000 -0.00000 -0.14731 D68 3.01169 0.00000 -0.00000 0.00000 -0.00000 3.01169 D69 -0.00364 -0.00000 -0.00000 0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 -0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 -0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 -0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 -0.00000 0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12475 0.00000 -0.00000 0.00000 -0.00000 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D89 -2.95817 -0.00000 -0.00004 -0.00000 -0.00004 -2.95821 D90 0.18628 -0.00000 -0.00004 -0.00000 -0.00004 0.18624 D91 0.20059 -0.00000 -0.00004 0.00000 -0.00004 0.20055 D92 -2.93815 -0.00000 -0.00004 0.00000 -0.00004 -2.93819 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 -0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 -0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00000 -0.00000 -0.00000 0.02616 D103 0.00902 0.00000 -0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 -0.00000 -0.00000 -0.00000 -3.11828 D105 3.13128 0.00000 0.00000 -0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12314 D112 -0.01172 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 -0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 -0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.434574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666346 2.622484 2 9 0 -3.555397 -0.966404 1.769298 3 9 0 -6.962339 -0.892109 -1.447328 4 8 0 -0.771059 0.250101 -1.225938 5 7 0 -2.107285 1.983596 0.748221 6 7 0 1.548476 -1.080829 0.259656 7 7 0 -1.831398 2.689220 -0.369673 8 7 0 -3.692633 3.487777 0.625270 9 7 0 8.589016 0.983234 -1.724630 10 6 0 -1.492579 -0.226755 -0.115884 11 6 0 -0.878226 -1.597557 0.293013 12 6 0 -1.353531 0.788753 1.046291 13 6 0 -2.971504 -0.419544 -0.464816 14 6 0 -0.803507 -2.546905 -0.904044 15 6 0 0.481440 -1.427270 0.908640 16 6 0 -3.932298 -0.775419 0.481627 17 6 0 -3.422678 -0.232983 -1.772410 18 6 0 2.645159 -0.978012 1.082927 19 6 0 -5.275447 -0.939929 0.183830 20 6 0 -4.760322 -0.388434 -2.123519 21 6 0 -3.225104 2.461883 1.316272 22 6 0 2.398285 -1.257586 2.404487 23 6 0 -5.667545 -0.739281 -1.133402 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810311 3.580030 -0.396370 26 6 0 5.129167 -0.655871 1.223946 27 6 0 3.962947 -0.088722 -0.816010 28 6 0 6.328590 -0.255232 0.657052 29 6 0 5.157633 0.313140 -1.393418 30 6 0 6.348405 0.233662 -0.657669 31 6 0 7.583533 0.646739 -1.246545 32 1 0 -1.543338 -2.020637 1.053523 33 1 0 -0.298602 1.051322 1.156140 34 1 0 -1.723736 0.385133 1.987495 35 1 0 -0.125569 -2.143525 -1.657494 36 1 0 -1.792203 -2.676843 -1.352157 37 1 0 -0.433344 -3.525591 -0.587623 38 1 0 -0.968633 1.203501 -1.299705 39 1 0 -2.689897 0.035164 -2.525502 40 1 0 -5.988764 -1.212162 0.953033 41 1 0 -5.102126 -0.241730 -3.142308 42 1 0 -3.647403 2.040626 2.217578 43 1 0 3.080205 -1.234545 3.243036 44 1 0 -2.879189 4.322341 -1.179262 45 1 0 5.130934 -1.048425 2.236101 46 1 0 3.033759 -0.031017 -1.373117 47 1 0 7.253815 -0.322655 1.220357 48 1 0 5.177840 0.690827 -2.410775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559714 4.266599 6.299651 0.000000 5 N 4.998821 3.441239 6.054887 2.947509 0.000000 6 N 2.562494 5.323686 8.682360 3.059184 4.795204 7 N 5.880290 4.572850 6.349316 2.794067 1.350446 8 N 7.090418 4.600800 5.845515 4.737628 2.188837 9 N 9.348664 12.786532 15.666475 9.401977 11.023909 10 C 3.819916 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121701 6.367328 2.394272 3.813458 12 C 3.595661 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149414 6.400368 2.815655 4.995524 15 C 1.750866 4.153214 7.826036 2.989775 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318721 17 C 6.226161 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238441 9.935471 4.302286 5.609713 19 C 6.538955 2.339440 2.347033 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138550 4.572966 21 C 5.876638 3.473827 5.731813 4.168591 1.341998 22 C 1.713969 5.994546 10.128738 5.049539 5.792119 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602624 11.069882 5.075485 6.561578 25 C 7.021417 5.090710 6.192243 3.991887 2.086369 26 C 4.708572 8.707209 12.385315 6.452548 7.717470 27 C 4.964608 7.998728 10.972960 4.763785 6.602200 28 C 6.082430 9.971763 13.471556 7.362474 8.728383 29 C 6.284086 9.357184 12.179870 5.931391 7.756035 30 C 6.762600 10.267211 13.381585 7.142126 8.748571 31 C 8.187966 11.652180 14.628423 8.364027 9.983899 32 H 2.799622 2.381622 6.073994 3.308868 4.055259 33 H 3.260596 3.879935 7.413525 2.557238 2.075300 34 H 3.274414 2.286754 6.393146 3.354398 2.058640 35 H 4.394226 4.989212 6.953534 2.516415 5.171827 36 H 4.824112 3.972145 5.470342 3.102526 5.121577 37 H 3.893252 4.674584 7.092397 3.844132 5.910813 38 H 5.154298 4.562742 6.351211 0.976446 2.469631 39 H 6.420029 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599296 4.761566 5.390488 42 H 5.764210 3.041653 5.746414 4.830853 2.129372 43 H 2.451574 6.802575 11.089160 6.083432 6.594740 44 H 7.967116 6.092789 6.628308 4.585797 3.127419 45 H 4.443004 8.699252 12.642758 6.964582 7.987413 46 H 4.885011 7.359803 10.033392 3.818026 5.915156 47 H 6.789381 10.842270 14.475492 8.408984 9.652560 48 H 7.107214 9.822874 12.280793 6.081733 8.045096 6 7 8 9 10 6 N 0.000000 7 N 5.102242 0.000000 8 N 6.962403 2.256502 0.000000 9 N 7.600457 10.645719 12.752791 0.000000 10 C 3.180957 2.946543 4.380331 10.280598 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540589 2.417661 3.596303 10.323277 1.549594 13 C 4.625189 3.312599 4.120131 11.713264 1.531712 14 C 3.005895 5.362753 6.863180 10.067509 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493763 4.140316 4.272343 12.835254 2.571047 17 C 5.436958 3.610971 4.434614 12.073204 2.543502 18 C 1.375158 5.966422 7.766617 6.859905 4.372918 19 C 6.825799 5.033743 4.722791 14.126716 3.861158 20 C 6.779370 4.596360 4.870402 13.425551 3.838605 21 C 6.037740 2.199207 1.322319 12.288487 3.504495 22 C 2.313810 6.415875 7.923595 7.771489 4.749074 23 C 7.357189 5.201339 4.986104 14.372409 4.327629 24 C 2.446966 6.678411 8.638369 5.392420 5.468735 25 C 6.415061 1.323830 1.353053 11.766575 4.038156 26 C 3.732532 7.885348 9.764855 4.832320 6.769549 27 C 2.823297 6.441321 8.571846 4.834790 5.501999 28 C 4.867138 8.735524 10.697479 3.509377 7.859321 29 C 4.207353 7.452540 9.616685 3.511854 6.793297 30 C 5.060503 8.545284 10.632857 2.592412 7.873153 31 C 6.455622 9.673756 11.778248 1.163095 9.187883 32 H 3.327578 4.928612 5.928364 10.927303 2.141985 33 H 2.959974 2.712983 4.211601 9.343084 2.162661 34 H 3.980181 3.297977 3.919007 10.976815 2.202735 35 H 2.758118 5.284294 7.046029 9.258786 2.814122 36 H 4.037987 5.455405 6.747177 11.013836 2.760630 37 H 3.259196 6.373848 7.828245 10.150137 3.496690 38 H 3.739733 1.953634 4.042725 9.569626 1.929140 39 H 5.192914 3.525427 4.780522 11.346987 2.703412 40 H 7.570205 5.852693 5.241095 14.983367 4.725388 41 H 7.517177 5.193807 5.485485 13.818745 4.710446 42 H 6.369780 3.226828 2.152147 12.899187 3.902477 43 H 3.357138 7.250617 8.661661 7.742302 5.762667 44 H 7.132247 2.102471 2.148144 11.956872 4.873165 45 H 4.091624 8.320704 10.051231 5.636786 7.076574 46 H 2.444201 5.663597 7.849829 5.658016 4.701774 47 H 5.835124 9.702612 11.605958 3.487270 8.848398 48 H 4.841720 7.568956 9.783957 3.491764 7.113577 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371764 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396941 5.990150 5.387963 22 C 3.912727 4.484230 6.145718 4.781234 2.437344 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483937 6.970592 5.317218 3.576232 25 C 5.569167 3.463338 4.003406 6.467173 6.132841 26 C 6.151600 6.644085 8.278203 6.580348 4.721847 27 C 5.190711 5.701146 6.951215 5.363721 4.109382 28 C 7.339793 7.762499 9.368956 7.652163 5.968763 29 C 6.551825 6.969479 8.214742 6.629821 5.495022 30 C 7.515408 7.907681 9.344762 7.677376 6.295498 31 C 8.888671 9.227588 10.637522 8.981042 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051481 35 H 2.160799 4.173319 3.534676 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887349 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960713 2.863730 3.701961 6.235200 5.548601 43 H 4.950111 5.345787 7.143919 5.831277 3.498589 44 H 6.420019 4.446006 4.796293 7.181277 6.979341 45 H 6.339333 6.843913 8.563874 6.879211 4.850100 46 H 4.531409 5.076797 6.085979 4.612411 3.697332 47 H 8.283444 8.680549 10.363703 8.624431 6.868945 48 H 7.015919 7.390514 8.451715 6.966323 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417145 4.103814 6.807886 4.130213 4.723703 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865155 7.703645 1.467805 9.218401 9.079861 25 C 4.582540 4.099701 7.261283 5.181077 4.747030 26 C 9.092606 9.071441 2.508776 10.460331 10.444091 27 C 8.030586 7.448689 2.476563 9.331246 8.825805 28 C 10.275563 10.049379 3.777757 11.633849 11.432991 29 C 9.344924 8.606022 3.756578 10.625773 9.969507 30 C 10.392743 9.845530 4.267535 11.713214 11.222278 31 C 11.731304 11.053829 5.696823 13.035216 12.418189 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576211 5.447885 5.721539 34 H 2.914149 4.171973 4.665153 4.198053 5.169110 35 H 4.575887 3.812388 4.067587 5.600032 4.977796 36 H 3.399733 2.967746 5.339086 4.184390 3.826427 37 H 4.577054 4.602294 4.331060 5.543171 5.560888 38 H 3.984041 2.882581 4.847208 5.034264 4.194023 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320362 4.597804 7.070781 3.958582 5.097455 43 H 7.550588 8.273168 2.218366 8.902947 9.538851 44 H 5.463950 4.625817 7.983086 5.940670 5.159621 45 H 9.235523 9.481423 2.741139 10.607373 10.829535 46 H 7.247080 6.471924 2.660819 8.502535 7.838274 47 H 11.219619 11.088382 4.657047 12.587209 12.470979 48 H 9.670082 8.673515 4.626602 10.893235 10.000719 21 22 23 24 25 21 C 0.000000 22 C 6.829433 0.000000 23 C 4.713160 8.822863 0.000000 24 C 7.815456 2.537919 9.737218 0.000000 25 C 2.086972 7.640472 5.231009 7.968320 0.000000 26 C 8.917553 3.035368 11.051382 1.402877 9.143500 27 C 7.919614 3.766433 9.657657 1.403077 7.714459 28 C 9.954414 4.416508 12.138670 2.424502 9.966868 29 C 9.068064 4.950279 10.879323 2.424609 8.669187 30 C 10.025641 5.215752 12.064659 2.800011 9.754411 31 C 11.255639 6.621427 13.323848 4.229327 10.833236 32 H 4.794826 4.236005 4.840827 5.688540 5.922405 33 H 3.252651 3.763326 6.105228 4.577664 3.887588 34 H 2.649064 4.456845 5.153439 5.924502 4.131686 35 H 6.297633 4.863581 5.741087 4.854749 6.446500 36 H 5.964916 5.804038 4.338235 6.371787 6.410814 37 H 6.875216 4.702626 5.954684 5.379268 7.495092 38 H 3.676755 5.578003 5.087419 5.513401 3.139377 39 H 4.575439 7.201777 3.376996 7.304220 4.136880 40 H 4.611764 8.511837 2.163332 9.949845 5.906653 41 H 5.541812 9.383766 2.145451 9.744812 5.234352 42 H 1.080808 6.889374 4.799784 8.197953 3.146937 43 H 7.558632 1.081069 9.793959 2.946645 8.433481 44 H 3.131877 8.475292 5.779018 8.553484 1.081059 45 H 9.109979 2.745810 11.316195 2.163445 9.561165 46 H 7.254014 4.022262 8.733373 2.146481 6.938793 47 H 10.842998 5.084529 13.140598 3.409980 10.914733 48 H 9.361463 5.891433 11.013595 3.410165 8.730171 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453131 1.429318 32 H 6.812778 6.127530 8.077196 7.505800 8.383892 33 H 5.690324 4.832171 6.773172 6.067590 6.938384 34 H 6.973448 6.357873 8.186581 7.667398 8.495840 35 H 6.174792 4.652556 7.111887 5.832423 6.968716 36 H 7.656761 6.333054 8.709098 7.565838 8.673110 37 H 6.516027 5.584945 7.613686 6.829655 7.754290 38 H 6.856329 5.120965 7.694561 6.191337 7.408903 39 H 8.699060 6.870083 9.567972 7.933637 9.231419 40 H 11.135135 10.169964 12.358015 11.492368 12.525594 41 H 11.131713 9.360054 12.045604 10.422530 11.726639 42 H 9.235074 8.464881 10.355031 9.672236 10.556910 43 H 2.934252 4.309060 4.265955 5.311096 5.296439 44 H 9.730970 8.148881 10.445546 8.983878 10.106327 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250130 3.316146 0.000000 34 H 9.856608 2.587001 1.779317 0.000000 35 H 8.208819 3.061827 4.260695 4.715315 0.000000 36 H 9.947953 2.505960 4.735146 4.531408 1.776324 37 H 9.061614 2.488038 4.899694 4.856965 1.774671 38 H 8.570435 4.032745 2.550152 3.470676 3.470065 39 H 10.370782 4.283729 4.506146 4.628509 3.475040 40 H 13.874469 4.519463 6.127198 4.670323 6.485317 41 H 12.857264 5.782256 6.574380 6.174249 5.530607 42 H 11.835413 4.719743 3.649636 2.548351 6.702732 43 H 6.631405 5.175814 4.582212 5.222796 5.926080 44 H 11.089776 6.855888 4.776306 5.183149 7.044044 45 H 4.584501 6.847597 5.920736 7.007382 6.632507 46 H 4.601719 5.549503 4.321253 5.839577 3.811157 47 H 2.670963 8.961075 7.676649 9.038025 8.127294 48 H 2.672963 8.032909 6.545553 8.189627 6.060291 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088296 4.639654 2.414609 0.000000 40 H 5.007027 6.211945 6.009323 4.953640 0.000000 41 H 4.482187 6.253613 4.750751 2.505188 4.301126 42 H 6.199943 7.012996 4.499763 5.237892 4.202579 43 H 6.851013 5.680481 6.555429 8.257256 9.353652 44 H 7.085196 8.241495 3.659494 4.497564 6.696780 45 H 7.966000 6.713491 7.401203 9.220218 11.194675 46 H 5.503702 4.984963 4.189100 5.838887 9.392124 47 H 9.694868 8.521737 8.734330 10.631881 13.275111 48 H 7.813025 7.251721 6.267092 7.895844 11.816497 41 42 43 44 45 41 H 0.000000 42 H 6.004477 0.000000 43 H 10.426353 7.552419 0.000000 44 H 5.442954 4.163520 9.270927 0.000000 45 H 11.588509 9.306008 2.292171 10.230929 0.000000 46 H 8.328688 7.862742 4.770693 7.345220 4.296478 47 H 13.103765 11.198934 4.726711 11.402278 2.462743 48 H 10.348068 10.056268 6.330301 8.923018 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993755289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450271297 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2276 1744. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1271 576. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000250 -0.000000742 -0.000000544 2 9 0.000000199 -0.000000212 0.000000271 3 9 -0.000000239 0.000000899 0.000000788 4 8 -0.000000135 0.000000372 0.000000181 5 7 0.000000376 -0.000000095 0.000000771 6 7 0.000000041 -0.000000164 -0.000000479 7 7 0.000000117 0.000000213 0.000001021 8 7 0.000000378 0.000000169 0.000001352 9 7 -0.000000141 -0.000000196 -0.000000973 10 6 0.000000007 0.000000137 0.000000180 11 6 -0.000000065 -0.000000013 -0.000000267 12 6 0.000000220 -0.000000157 0.000000425 13 6 -0.000000067 0.000000329 0.000000362 14 6 -0.000000314 0.000000273 -0.000000532 15 6 -0.000000032 -0.000000332 -0.000000398 16 6 -0.000000028 0.000000146 0.000000395 17 6 -0.000000284 0.000000716 0.000000408 18 6 0.000000138 -0.000000489 -0.000000593 19 6 -0.000000024 0.000000345 0.000000503 20 6 -0.000000352 0.000000899 0.000000609 21 6 0.000000381 -0.000000106 0.000001139 22 6 0.000000274 -0.000000827 -0.000000740 23 6 -0.000000211 0.000000713 0.000000645 24 6 -0.000000040 -0.000000441 -0.000000747 25 6 0.000000186 0.000000307 0.000001431 26 6 0.000000109 -0.000000734 -0.000000903 27 6 -0.000000089 -0.000000096 -0.000000544 28 6 0.000000118 -0.000000672 -0.000000954 29 6 -0.000000235 -0.000000041 -0.000000635 30 6 -0.000000097 -0.000000327 -0.000000832 31 6 -0.000000083 -0.000000252 -0.000000920 32 1 0.000000007 -0.000000168 -0.000000299 33 1 0.000000247 -0.000000305 0.000000334 34 1 0.000000323 -0.000000410 0.000000369 35 1 -0.000000380 0.000000441 -0.000000543 36 1 -0.000000396 0.000000478 -0.000000439 37 1 -0.000000339 0.000000170 -0.000000849 38 1 -0.000000093 0.000000405 0.000000472 39 1 -0.000000338 0.000000860 0.000000404 40 1 0.000000061 0.000000192 0.000000552 41 1 -0.000000453 0.000001201 0.000000688 42 1 0.000000464 -0.000000348 0.000001125 43 1 0.000000384 -0.000001105 -0.000000750 44 1 0.000000175 0.000000497 0.000001581 45 1 0.000000257 -0.000000996 -0.000000983 46 1 -0.000000171 0.000000120 -0.000000423 47 1 0.000000170 -0.000000884 -0.000001111 48 1 -0.000000276 0.000000233 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001581 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000016 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= -1.09D-11 DEPred=-2.43D-11 R= 4.48D-01 Trust test= 4.48D-01 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-2.19792132D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 -0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 -0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 -0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00361 0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01687 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 -0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23793 -0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08918 0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23760 D65 -2.23445 0.00000 0.00000 0.00000 0.00000 -2.23445 D66 0.92455 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14731 0.00000 0.00000 0.00000 0.00000 -0.14731 D68 3.01169 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95821 0.00000 0.00000 0.00001 0.00001 -2.95820 D90 0.18624 0.00000 0.00000 0.00001 0.00001 0.18625 D91 0.20055 0.00000 0.00000 0.00001 0.00001 0.20056 D92 -2.93819 0.00000 0.00000 0.00001 0.00001 -2.93818 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02616 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12314 0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.142611D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666347 2.622485 2 9 0 -3.555397 -0.966402 1.769299 3 9 0 -6.962339 -0.892109 -1.447326 4 8 0 -0.771059 0.250098 -1.225939 5 7 0 -2.107283 1.983597 0.748217 6 7 0 1.548475 -1.080829 0.259657 7 7 0 -1.831395 2.689219 -0.369677 8 7 0 -3.692630 3.487779 0.625264 9 7 0 8.589014 0.983241 -1.724628 10 6 0 -1.492579 -0.226756 -0.115884 11 6 0 -0.878227 -1.597558 0.293015 12 6 0 -1.353530 0.788753 1.046289 13 6 0 -2.971504 -0.419545 -0.464815 14 6 0 -0.803508 -2.546907 -0.904042 15 6 0 0.481440 -1.427271 0.908641 16 6 0 -3.932298 -0.775418 0.481629 17 6 0 -3.422679 -0.232985 -1.772409 18 6 0 2.645159 -0.978013 1.082927 19 6 0 -5.275447 -0.939928 0.183832 20 6 0 -4.760323 -0.388436 -2.123518 21 6 0 -3.225102 2.461885 1.316268 22 6 0 2.398285 -1.257587 2.404488 23 6 0 -5.667546 -0.739281 -1.133400 24 6 0 3.930253 -0.573914 0.500100 25 6 0 -2.810308 3.580030 -0.396376 26 6 0 5.129168 -0.655881 1.223942 27 6 0 3.962944 -0.088711 -0.816006 28 6 0 6.328591 -0.255241 0.657049 29 6 0 5.157629 0.313153 -1.393413 30 6 0 6.348403 0.233665 -0.657668 31 6 0 7.583531 0.646744 -1.246543 32 1 0 -1.543338 -2.020637 1.053525 33 1 0 -0.298601 1.051322 1.156138 34 1 0 -1.723736 0.385135 1.987494 35 1 0 -0.125570 -2.143528 -1.657492 36 1 0 -1.792204 -2.676845 -1.352155 37 1 0 -0.433345 -3.525594 -0.587619 38 1 0 -0.968632 1.203498 -1.299707 39 1 0 -2.689897 0.035161 -2.525502 40 1 0 -5.988764 -1.212160 0.953035 41 1 0 -5.102127 -0.241733 -3.142307 42 1 0 -3.647402 2.040630 2.217573 43 1 0 3.080206 -1.234546 3.243036 44 1 0 -2.879185 4.322340 -1.179269 45 1 0 5.130936 -1.048444 2.236094 46 1 0 3.033755 -0.030999 -1.373110 47 1 0 7.253817 -0.322671 1.220351 48 1 0 5.177836 0.690848 -2.410766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442748 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559715 4.266599 6.299651 0.000000 5 N 4.998823 3.441240 6.054887 2.947509 0.000000 6 N 2.562494 5.323685 8.682360 3.059183 4.795202 7 N 5.880291 4.572851 6.349317 2.794067 1.350446 8 N 7.090421 4.600802 5.845515 4.737627 2.188837 9 N 9.348663 12.786530 15.666474 9.401975 11.023903 10 C 3.819917 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595663 2.907152 6.364131 2.406750 1.443829 13 C 4.992140 2.373026 4.137077 2.422745 2.827263 14 C 3.952125 4.149414 6.400368 2.815655 4.995524 15 C 1.750866 4.153214 7.826035 2.989775 4.285002 16 C 5.223335 1.355221 3.593832 3.736430 3.318722 17 C 6.226161 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238440 9.935471 4.302286 5.609712 19 C 6.538955 2.339440 2.347033 4.867559 4.347734 20 C 7.382440 4.115813 2.357923 4.138551 4.572966 21 C 5.876641 3.473828 5.731812 4.168591 1.341998 22 C 1.713969 5.994546 10.128738 5.049540 5.792120 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602623 11.069882 5.075484 6.561575 25 C 7.021419 5.090712 6.192244 3.991886 2.086369 26 C 4.708572 8.707210 12.385315 6.452549 7.717473 27 C 4.964607 7.998725 10.972959 4.763782 6.602190 28 C 6.082429 9.971763 13.471556 7.362475 8.728384 29 C 6.284086 9.357181 12.179869 5.931388 7.756025 30 C 6.762600 10.267209 13.381584 7.142124 8.748566 31 C 8.187966 11.652179 14.628422 8.364026 9.983894 32 H 2.799622 2.381622 6.073994 3.308868 4.055260 33 H 3.260598 3.879935 7.413525 2.557238 2.075300 34 H 3.274416 2.286754 6.393145 3.354398 2.058640 35 H 4.394226 4.989212 6.953534 2.516414 5.171826 36 H 4.824111 3.972145 5.470342 3.102525 5.121577 37 H 3.893251 4.674583 7.092397 3.844132 5.910813 38 H 5.154299 4.562742 6.351211 0.976446 2.469630 39 H 6.420030 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578363 2.609984 5.840426 5.031968 41 H 8.335922 5.200134 2.599296 4.761566 5.390488 42 H 5.764212 3.041653 5.746412 4.830853 2.129372 43 H 2.451574 6.802575 11.089160 6.083432 6.594741 44 H 7.967117 6.092791 6.628309 4.585796 3.127419 45 H 4.443004 8.699253 12.642758 6.964584 7.987420 46 H 4.885010 7.359798 10.033390 3.818020 5.915141 47 H 6.789381 10.842271 14.475492 8.408985 9.652564 48 H 7.107213 9.822870 12.280791 6.081728 8.045082 6 7 8 9 10 6 N 0.000000 7 N 5.102239 0.000000 8 N 6.962401 2.256502 0.000000 9 N 7.600458 10.645711 12.752783 0.000000 10 C 3.180956 2.946543 4.380331 10.280596 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540587 2.417661 3.596303 10.323273 1.549594 13 C 4.625189 3.312599 4.120130 11.713262 1.531712 14 C 3.005896 5.362753 6.863180 10.067511 2.545410 15 C 1.296058 4.891706 6.454524 8.858748 2.527377 16 C 5.493762 4.140318 4.272344 12.835252 2.571047 17 C 5.436957 3.610972 4.434613 12.073204 2.543502 18 C 1.375158 5.966421 7.766616 6.859905 4.372917 19 C 6.825798 5.033744 4.722792 14.126715 3.861158 20 C 6.779370 4.596361 4.870401 13.425550 3.838605 21 C 6.037739 2.199207 1.322319 12.288481 3.504495 22 C 2.313810 6.415876 7.923597 7.771488 4.749074 23 C 7.357188 5.201340 4.986103 14.372408 4.327629 24 C 2.446966 6.678408 8.638366 5.392420 5.468735 25 C 6.415058 1.323830 1.353053 11.766567 4.038156 26 C 3.732531 7.885350 9.764858 4.832320 6.769550 27 C 2.823298 6.441310 8.571835 4.834790 5.501996 28 C 4.867137 8.735524 10.697480 3.509378 7.859321 29 C 4.207353 7.452529 9.616673 3.511854 6.793294 30 C 5.060503 8.545278 10.632851 2.592412 7.873152 31 C 6.455622 9.673750 11.778241 1.163095 9.187881 32 H 3.327578 4.928612 5.928364 10.927304 2.141985 33 H 2.959972 2.712983 4.211601 9.343080 2.162661 34 H 3.980180 3.297977 3.919007 10.976811 2.202735 35 H 2.758119 5.284293 7.046028 9.258788 2.814122 36 H 4.037987 5.455405 6.747177 11.013838 2.760630 37 H 3.259197 6.373848 7.828245 10.150140 3.496690 38 H 3.739732 1.953633 4.042724 9.569622 1.929140 39 H 5.192913 3.525427 4.780520 11.346986 2.703412 40 H 7.570204 5.852695 5.241096 14.983366 4.725388 41 H 7.517177 5.193808 5.485483 13.818744 4.710446 42 H 6.369779 3.226828 2.152147 12.899182 3.902477 43 H 3.357138 7.250618 8.661663 7.742301 5.762668 44 H 7.132245 2.102471 2.148144 11.956863 4.873165 45 H 4.091623 8.320710 10.051240 5.636787 7.076575 46 H 2.444203 5.663580 7.849812 5.658016 4.701769 47 H 5.835123 9.702615 11.605963 3.487271 8.848399 48 H 4.841721 7.568940 9.783939 3.491764 7.113572 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482001 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371763 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396941 5.990150 5.387963 22 C 3.912727 4.484231 6.145718 4.781234 2.437344 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920590 5.483935 6.970591 5.317218 3.576232 25 C 5.569166 3.463338 4.003407 6.467173 6.132840 26 C 6.151599 6.644087 8.278203 6.580345 4.721846 27 C 5.190711 5.701139 6.951213 5.363725 4.109382 28 C 7.339793 7.762500 9.368956 7.652162 5.968762 29 C 6.551825 6.969472 8.214740 6.629826 5.495022 30 C 7.515408 7.907677 9.344761 7.677377 6.295498 31 C 8.888672 9.227584 10.637521 8.981044 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741755 1.088957 2.866750 4.219558 3.051481 35 H 2.160799 4.173319 3.534676 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897901 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610795 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863731 3.701960 6.235199 5.548601 43 H 4.950111 5.345788 7.143920 5.831276 3.498589 44 H 6.420019 4.446006 4.796294 7.181277 6.979340 45 H 6.339332 6.843919 8.563876 6.879206 4.850098 46 H 4.531410 5.076785 6.085976 4.612419 3.697333 47 H 8.283443 8.680552 10.363704 8.624428 6.868944 48 H 7.015920 7.390504 8.451712 6.966330 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417145 4.103813 6.807886 4.130213 4.723702 22 C 6.633714 7.237396 1.373183 7.994898 8.514924 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865155 7.703644 1.467805 9.218401 9.079861 25 C 4.582541 4.099700 7.261281 5.181079 4.747030 26 C 9.092606 9.071441 2.508776 10.460331 10.444091 27 C 8.030584 7.448688 2.476563 9.331245 8.825803 28 C 10.275563 10.049379 3.777756 11.633849 11.432991 29 C 9.344921 8.606021 3.756578 10.625771 9.969506 30 C 10.392741 9.845530 4.267535 11.713212 11.222278 31 C 11.731302 11.053828 5.696823 13.035215 12.418189 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576210 5.447885 5.721539 34 H 2.914149 4.171972 4.665153 4.198053 5.169109 35 H 4.575887 3.812389 4.067587 5.600032 4.977797 36 H 3.399734 2.967746 5.339086 4.184390 3.826428 37 H 4.577054 4.602294 4.331060 5.543172 5.560888 38 H 3.984041 2.882581 4.847207 5.034264 4.194023 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320361 4.597802 7.070781 3.958581 5.097453 43 H 7.550588 8.273169 2.218366 8.902947 9.538852 44 H 5.463952 4.625817 7.983084 5.940672 5.159621 45 H 9.235524 9.481424 2.741139 10.607374 10.829535 46 H 7.247076 6.471922 2.660819 8.502533 7.838273 47 H 11.219620 11.088382 4.657047 12.587210 12.470980 48 H 9.670079 8.673512 4.626602 10.893232 10.000718 21 22 23 24 25 21 C 0.000000 22 C 6.829435 0.000000 23 C 4.713159 8.822863 0.000000 24 C 7.815454 2.537918 9.737218 0.000000 25 C 2.086972 7.640472 5.231010 7.968317 0.000000 26 C 8.917556 3.035368 11.051382 1.402877 9.143503 27 C 7.919605 3.766432 9.657656 1.403077 7.714447 28 C 9.954416 4.416508 12.138670 2.424502 9.966869 29 C 9.068054 4.950278 10.879322 2.424609 8.669175 30 C 10.025637 5.215752 12.064658 2.800011 9.754405 31 C 11.255634 6.621426 13.323848 4.229327 10.833229 32 H 4.794827 4.236005 4.840826 5.688540 5.922406 33 H 3.252651 3.763327 6.105228 4.577661 3.887588 34 H 2.649064 4.456846 5.153438 5.924501 4.131686 35 H 6.297633 4.863580 5.741087 4.854749 6.446499 36 H 5.964916 5.804037 4.338235 6.371787 6.410814 37 H 6.875216 4.702626 5.954684 5.379269 7.495092 38 H 3.676754 5.578004 5.087420 5.513399 3.139376 39 H 4.575438 7.201778 3.376996 7.304220 4.136880 40 H 4.611764 8.511837 2.163332 9.949844 5.906655 41 H 5.541810 9.383766 2.145451 9.744811 5.234352 42 H 1.080808 6.889377 4.799782 8.197952 3.146937 43 H 7.558634 1.081069 9.793959 2.946645 8.433482 44 H 3.131877 8.475293 5.779020 8.553480 1.081059 45 H 9.109987 2.745811 11.316196 2.163445 9.561173 46 H 7.253999 4.022261 8.733370 2.146481 6.938775 47 H 10.843002 5.084529 13.140598 3.409980 10.914737 48 H 9.361449 5.891432 11.013593 3.410165 8.730153 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127530 8.077195 7.505801 8.383892 33 H 5.690326 4.832162 6.773173 6.067582 6.938380 34 H 6.973451 6.357867 8.186582 7.667392 8.495838 35 H 6.174790 4.652561 7.111886 5.832428 6.968718 36 H 7.656759 6.333058 8.709097 7.565842 8.673112 37 H 6.516023 5.584952 7.613684 6.829661 7.754292 38 H 6.856330 5.120959 7.694561 6.191331 7.408900 39 H 8.699061 6.870082 9.567972 7.933636 9.231419 40 H 11.135135 10.169962 12.358015 11.492366 12.525592 41 H 11.131713 9.360053 12.045604 10.422530 11.726639 42 H 9.235078 8.464873 10.355033 9.672227 10.556906 43 H 2.934253 4.309059 4.265955 5.311094 5.296438 44 H 9.730972 8.148868 10.445546 8.983864 10.106320 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250125 3.316146 0.000000 34 H 9.856605 2.587001 1.779317 0.000000 35 H 8.208821 3.061827 4.260695 4.715315 0.000000 36 H 9.947955 2.505960 4.735146 4.531408 1.776324 37 H 9.061617 2.488038 4.899693 4.856965 1.774671 38 H 8.570432 4.032745 2.550152 3.470676 3.470064 39 H 10.370782 4.283729 4.506147 4.628508 3.475040 40 H 13.874468 4.519462 6.127197 4.670323 6.485317 41 H 12.857264 5.782255 6.574380 6.174249 5.530607 42 H 11.835408 4.719743 3.649637 2.548351 6.702732 43 H 6.631404 5.175815 4.582213 5.222797 5.926080 44 H 11.089768 6.855888 4.776306 5.183149 7.044043 45 H 4.584501 6.847595 5.920743 7.007387 6.632502 46 H 4.601719 5.549504 4.321239 5.839567 3.811166 47 H 2.670963 8.961075 7.676653 9.038028 8.127291 48 H 2.672963 8.032910 6.545541 8.189618 6.060299 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088297 4.639654 2.414610 0.000000 40 H 5.007027 6.211945 6.009323 4.953640 0.000000 41 H 4.482188 6.253614 4.750752 2.505188 4.301126 42 H 6.199943 7.012996 4.499762 5.237890 4.202579 43 H 6.851013 5.680481 6.555430 8.257257 9.353652 44 H 7.085196 8.241495 3.659493 4.497563 6.696782 45 H 7.965995 6.713483 7.401207 9.220219 11.194676 46 H 5.503709 4.984975 4.189089 5.838885 9.392121 47 H 9.694865 8.521733 8.734332 10.631882 13.275112 48 H 7.813032 7.251731 6.267083 7.895842 11.816494 41 42 43 44 45 41 H 0.000000 42 H 6.004475 0.000000 43 H 10.426354 7.552421 0.000000 44 H 5.442954 4.163520 9.270928 0.000000 45 H 11.588510 9.306017 2.292174 10.230936 0.000000 46 H 8.328687 7.862729 4.770691 7.345201 4.296478 47 H 13.103766 11.198939 4.726712 11.402282 2.462743 48 H 10.348067 10.056255 6.330298 8.922998 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4994565926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4451081893 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 809. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2234 2101. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000279 -0.000000786 -0.000000539 2 9 0.000000194 -0.000000208 0.000000258 3 9 -0.000000261 0.000000896 0.000000785 4 8 -0.000000145 0.000000365 0.000000208 5 7 0.000000247 -0.000000016 0.000000800 6 7 -0.000000016 -0.000000192 -0.000000509 7 7 0.000000183 0.000000229 0.000001004 8 7 0.000000393 0.000000112 0.000001488 9 7 -0.000000171 -0.000000209 -0.000000953 10 6 -0.000000013 0.000000119 0.000000143 11 6 -0.000000091 -0.000000000 -0.000000274 12 6 0.000000217 -0.000000173 0.000000432 13 6 -0.000000098 0.000000332 0.000000326 14 6 -0.000000302 0.000000277 -0.000000547 15 6 0.000000027 -0.000000283 -0.000000414 16 6 0.000000028 0.000000156 0.000000373 17 6 -0.000000252 0.000000712 0.000000469 18 6 0.000000087 -0.000000505 -0.000000627 19 6 -0.000000007 0.000000337 0.000000549 20 6 -0.000000308 0.000000909 0.000000598 21 6 0.000000367 -0.000000139 0.000001163 22 6 0.000000269 -0.000000806 -0.000000660 23 6 -0.000000239 0.000000713 0.000000615 24 6 0.000000040 -0.000000448 -0.000000688 25 6 0.000000202 0.000000276 0.000001350 26 6 0.000000094 -0.000000720 -0.000000898 27 6 -0.000000131 -0.000000126 -0.000000546 28 6 0.000000082 -0.000000690 -0.000000864 29 6 -0.000000243 -0.000000036 -0.000000703 30 6 -0.000000104 -0.000000334 -0.000000811 31 6 0.000000021 -0.000000218 -0.000000982 32 1 0.000000014 -0.000000169 -0.000000300 33 1 0.000000263 -0.000000301 0.000000339 34 1 0.000000327 -0.000000404 0.000000360 35 1 -0.000000394 0.000000432 -0.000000528 36 1 -0.000000386 0.000000481 -0.000000433 37 1 -0.000000341 0.000000174 -0.000000847 38 1 -0.000000092 0.000000404 0.000000466 39 1 -0.000000354 0.000000857 0.000000413 40 1 0.000000047 0.000000188 0.000000554 41 1 -0.000000461 0.000001202 0.000000685 42 1 0.000000492 -0.000000320 0.000001066 43 1 0.000000372 -0.000001105 -0.000000752 44 1 0.000000177 0.000000518 0.000001560 45 1 0.000000258 -0.000000968 -0.000001008 46 1 -0.000000186 0.000000109 -0.000000436 47 1 0.000000180 -0.000000867 -0.000001115 48 1 -0.000000264 0.000000226 -0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001560 RMS 0.000000540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000022 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 Trust test= 0.00D+00 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-9.69453414D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 -0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 -0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 -0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00000 -0.00000 1.88658 D64 -1.23760 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23445 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92455 -0.00000 0.00000 -0.00000 -0.00000 0.92455 D67 -0.14731 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01169 -0.00000 0.00000 -0.00000 -0.00000 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 -0.00000 -0.00000 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95820 -0.00000 0.00000 -0.00003 -0.00003 -2.95824 D90 0.18625 -0.00000 0.00000 -0.00003 -0.00003 0.18621 D91 0.20056 -0.00000 0.00000 -0.00004 -0.00004 0.20052 D92 -2.93818 -0.00000 0.00000 -0.00004 -0.00004 -2.93822 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00000 -0.00000 0.02616 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.052300D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666350 2.622481 2 9 0 -3.555398 -0.966410 1.769294 3 9 0 -6.962338 -0.892106 -1.447332 4 8 0 -0.771058 0.250106 -1.225936 5 7 0 -2.107287 1.983595 0.748228 6 7 0 1.548476 -1.080828 0.259655 7 7 0 -1.831401 2.689221 -0.369664 8 7 0 -3.692634 3.487777 0.625284 9 7 0 8.589018 0.983226 -1.724634 10 6 0 -1.492579 -0.226754 -0.115883 11 6 0 -0.878226 -1.597557 0.293009 12 6 0 -1.353532 0.788751 1.046294 13 6 0 -2.971504 -0.419542 -0.464817 14 6 0 -0.803506 -2.546901 -0.904051 15 6 0 0.481440 -1.427271 0.908637 16 6 0 -3.932298 -0.775421 0.481625 17 6 0 -3.422678 -0.232977 -1.772410 18 6 0 2.645159 -0.978012 1.082926 19 6 0 -5.275447 -0.939931 0.183826 20 6 0 -4.760321 -0.388427 -2.123521 21 6 0 -3.225104 2.461880 1.316282 22 6 0 2.398284 -1.257588 2.404486 23 6 0 -5.667545 -0.739278 -1.133405 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810314 3.580032 -0.396358 26 6 0 5.129163 -0.655842 1.223956 27 6 0 3.962952 -0.088752 -0.816022 28 6 0 6.328586 -0.255205 0.657061 29 6 0 5.157638 0.313108 -1.393430 30 6 0 6.348406 0.233658 -0.657672 31 6 0 7.583535 0.646733 -1.246548 32 1 0 -1.543337 -2.020639 1.053518 33 1 0 -0.298603 1.051319 1.156145 34 1 0 -1.723738 0.385127 1.987497 35 1 0 -0.125568 -2.143519 -1.657499 36 1 0 -1.792201 -2.676838 -1.352164 37 1 0 -0.433343 -3.525589 -0.587631 38 1 0 -0.968634 1.203505 -1.299701 39 1 0 -2.689896 0.035173 -2.525502 40 1 0 -5.988764 -1.212166 0.953028 41 1 0 -5.102125 -0.241720 -3.142309 42 1 0 -3.647403 2.040621 2.217587 43 1 0 3.080203 -1.234551 3.243035 44 1 0 -2.879192 4.322345 -1.179247 45 1 0 5.130927 -1.048370 2.236121 46 1 0 3.033767 -0.031068 -1.373136 47 1 0 7.253808 -0.322605 1.220375 48 1 0 5.177849 0.690770 -2.410796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559713 4.266599 6.299652 0.000000 5 N 4.998819 3.441240 6.054887 2.947509 0.000000 6 N 2.562493 5.323686 8.682360 3.059184 4.795205 7 N 5.880288 4.572849 6.349314 2.794067 1.350446 8 N 7.090416 4.600802 5.845518 4.737629 2.188837 9 N 9.348665 12.786534 15.666475 9.401978 11.023916 10 C 3.819915 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595660 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149414 6.400368 2.815655 4.995524 15 C 1.750865 4.153214 7.826036 2.989774 4.285002 16 C 5.223334 1.355221 3.593832 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238441 9.935471 4.302285 5.609713 19 C 6.538955 2.339440 2.347033 4.867560 4.347734 20 C 7.382439 4.115813 2.357923 4.138551 4.572966 21 C 5.876636 3.473829 5.731815 4.168592 1.341998 22 C 1.713969 5.994546 10.128737 5.049538 5.792117 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602624 11.069882 5.075484 6.561579 25 C 7.021415 5.090711 6.192243 3.991888 2.086369 26 C 4.708572 8.707206 12.385314 6.452544 7.717457 27 C 4.964609 7.998733 10.972962 4.763791 6.602219 28 C 6.082430 9.971761 13.471555 7.362471 8.728373 29 C 6.284087 9.357189 12.179871 5.931396 7.756053 30 C 6.762601 10.267213 13.381585 7.142126 8.748575 31 C 8.187967 11.652183 14.628423 8.364028 9.983905 32 H 2.799622 2.381622 6.073995 3.308868 4.055259 33 H 3.260594 3.879935 7.413525 2.557238 2.075300 34 H 3.274413 2.286754 6.393146 3.354398 2.058640 35 H 4.394226 4.989212 6.953534 2.516415 5.171827 36 H 4.824112 3.972144 5.470342 3.102526 5.121577 37 H 3.893253 4.674582 7.092397 3.844133 5.910813 38 H 5.154297 4.562741 6.351210 0.976446 2.469631 39 H 6.420029 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599297 4.761566 5.390488 42 H 5.764207 3.041656 5.746418 4.830855 2.129372 43 H 2.451573 6.802574 11.089160 6.083431 6.594739 44 H 7.967114 6.092789 6.628306 4.585797 3.127419 45 H 4.443003 8.699246 12.642757 6.964575 7.987388 46 H 4.885012 7.359812 10.033395 3.818039 5.915191 47 H 6.789381 10.842266 14.475490 8.408978 9.652542 48 H 7.107215 9.822882 12.280794 6.081742 8.045125 6 7 8 9 10 6 N 0.000000 7 N 5.102243 0.000000 8 N 6.962404 2.256502 0.000000 9 N 7.600457 10.645726 12.752798 0.000000 10 C 3.180957 2.946543 4.380332 10.280599 0.000000 11 C 2.481331 4.441187 5.821677 10.017986 1.556832 12 C 3.540590 2.417661 3.596303 10.323282 1.549594 13 C 4.625190 3.312597 4.120133 11.713265 1.531712 14 C 3.005895 5.362753 6.863182 10.067506 2.545411 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493763 4.140316 4.272345 12.835255 2.571047 17 C 5.436958 3.610970 4.434616 12.073205 2.543502 18 C 1.375158 5.966423 7.766616 6.859905 4.372917 19 C 6.825799 5.033741 4.722793 14.126717 3.861158 20 C 6.779371 4.596358 4.870405 13.425550 3.838605 21 C 6.037741 2.199207 1.322319 12.288494 3.504497 22 C 2.313810 6.415874 7.923593 7.771491 4.749073 23 C 7.357189 5.201338 4.986106 14.372410 4.327629 24 C 2.446966 6.678413 8.638369 5.392421 5.468736 25 C 6.415062 1.323830 1.353053 11.766583 4.038156 26 C 3.732534 7.885336 9.764839 4.832320 6.769546 27 C 2.823294 6.441343 8.571868 4.834790 5.502005 28 C 4.867139 8.735514 10.697466 3.509378 7.859318 29 C 4.207350 7.452562 9.616707 3.511855 6.793303 30 C 5.060503 8.545290 10.632862 2.592412 7.873154 31 C 6.455621 9.673763 11.778254 1.163095 9.187884 32 H 3.327578 4.928611 5.928364 10.927303 2.141985 33 H 2.959975 2.712984 4.211601 9.343090 2.162661 34 H 3.980182 3.297977 3.919007 10.976820 2.202735 35 H 2.758118 5.284294 7.046031 9.258782 2.814123 36 H 4.037986 5.455404 6.747179 11.013833 2.760630 37 H 3.259196 6.373848 7.828246 10.150133 3.496690 38 H 3.739735 1.953634 4.042726 9.569630 1.929140 39 H 5.192914 3.525425 4.780524 11.346986 2.703412 40 H 7.570205 5.852692 5.241097 14.983369 4.725388 41 H 7.517177 5.193805 5.485487 13.818744 4.710446 42 H 6.369780 3.226828 2.152147 12.899193 3.902479 43 H 3.357138 7.250617 8.661659 7.742306 5.762667 44 H 7.132248 2.102471 2.148144 11.956881 4.873165 45 H 4.091629 8.320679 10.051201 5.636786 7.076567 46 H 2.444196 5.663637 7.849868 5.658017 4.701785 47 H 5.835126 9.702594 11.605935 3.487271 8.848393 48 H 4.841717 7.568990 9.783992 3.491765 7.113585 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529638 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853256 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371764 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396944 5.990151 5.387963 22 C 3.912727 4.484228 6.145717 4.781234 2.437343 23 C 5.070392 5.069189 2.796047 5.194129 6.515619 24 C 4.920591 5.483938 6.970592 5.317217 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132841 26 C 6.151602 6.644075 8.278200 6.580356 4.721848 27 C 5.190708 5.701161 6.951219 5.363709 4.109380 28 C 7.339795 7.762492 9.368954 7.652169 5.968764 29 C 6.551822 6.969492 8.214746 6.629810 5.495021 30 C 7.515408 7.907684 9.344762 7.677374 6.295498 31 C 8.888671 9.227592 10.637523 8.981039 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051481 35 H 2.160799 4.173320 3.534677 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413268 2.709760 3.774832 3.728332 39 H 3.727192 3.887349 2.128965 3.585342 4.897901 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610795 5.714737 3.426387 5.366729 6.999421 42 H 4.960714 2.863730 3.701964 6.235201 5.548601 43 H 4.950110 5.345786 7.143918 5.831277 3.498589 44 H 6.420019 4.446006 4.796293 7.181278 6.979341 45 H 6.339338 6.843895 8.563870 6.879228 4.850103 46 H 4.531404 5.076824 6.085987 4.612389 3.697329 47 H 8.283447 8.680536 10.363700 8.624441 6.868946 48 H 7.015915 7.390535 8.451721 6.966306 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417148 4.103817 6.807886 4.130216 4.723705 22 C 6.633713 7.237395 1.373183 7.994897 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865156 7.703645 1.467805 9.218402 9.079861 25 C 4.582540 4.099701 7.261283 5.181077 4.747030 26 C 9.092603 9.071439 2.508776 10.460329 10.444090 27 C 8.030590 7.448692 2.476563 9.331250 8.825806 28 C 10.275561 10.049377 3.777757 11.633847 11.432990 29 C 9.344927 8.606024 3.756578 10.625776 9.969508 30 C 10.392744 9.845530 4.267536 11.713214 11.222278 31 C 11.731305 11.053829 5.696824 13.035217 12.418189 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576211 5.447885 5.721539 34 H 2.914149 4.171972 4.665153 4.198053 5.169110 35 H 4.575887 3.812389 4.067587 5.600032 4.977797 36 H 3.399733 2.967746 5.339086 4.184389 3.826428 37 H 4.577053 4.602294 4.331061 5.543171 5.560888 38 H 3.984040 2.882579 4.847208 5.034263 4.194022 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320365 4.597807 7.070780 3.958586 5.097459 43 H 7.550587 8.273168 2.218366 8.902947 9.538851 44 H 5.463950 4.625816 7.983086 5.940669 5.159620 45 H 9.235519 9.481421 2.741140 10.607370 10.829533 46 H 7.247087 6.471929 2.660819 8.502541 7.838278 47 H 11.219615 11.088379 4.657048 12.587206 12.470977 48 H 9.670088 8.673518 4.626602 10.893239 10.000721 21 22 23 24 25 21 C 0.000000 22 C 6.829431 0.000000 23 C 4.713162 8.822863 0.000000 24 C 7.815456 2.537919 9.737218 0.000000 25 C 2.086972 7.640470 5.231008 7.968322 0.000000 26 C 8.917539 3.035367 11.051381 1.402877 9.143486 27 C 7.919634 3.766435 9.657660 1.403077 7.714482 28 C 9.954403 4.416508 12.138668 2.424502 9.966857 29 C 9.068083 4.950281 10.879325 2.424609 8.669210 30 C 10.025645 5.215754 12.064659 2.800012 9.754417 31 C 11.255645 6.621429 13.323849 4.229328 10.833243 32 H 4.794827 4.236005 4.840827 5.688540 5.922405 33 H 3.252650 3.763324 6.105228 4.577665 3.887588 34 H 2.649063 4.456843 5.153439 5.924503 4.131686 35 H 6.297635 4.863581 5.741087 4.854748 6.446501 36 H 5.964918 5.804038 4.338235 6.371786 6.410814 37 H 6.875217 4.702627 5.954684 5.379268 7.495093 38 H 3.676756 5.578003 5.087418 5.513402 3.139377 39 H 4.575441 7.201776 3.376996 7.304220 4.136881 40 H 4.611766 8.511837 2.163332 9.949846 5.906653 41 H 5.541814 9.383765 2.145451 9.744811 5.234352 42 H 1.080808 6.889371 4.799788 8.197954 3.146937 43 H 7.558630 1.081069 9.793959 2.946647 8.433480 44 H 3.131877 8.475290 5.779017 8.553486 1.081059 45 H 9.109951 2.745807 11.316193 2.163446 9.561137 46 H 7.254050 4.022265 8.733377 2.146481 6.938834 47 H 10.842977 5.084528 13.140596 3.409980 10.914712 48 H 9.361494 5.891436 11.013598 3.410166 8.730209 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812781 6.127527 8.077197 7.505797 8.383891 33 H 5.690311 4.832190 6.773163 6.067607 6.938388 34 H 6.973440 6.357887 8.186575 7.667411 8.495844 35 H 6.174800 4.652542 7.111893 5.832410 6.968713 36 H 7.656768 6.333043 8.709104 7.565827 8.673108 37 H 6.516040 5.584928 7.613696 6.829639 7.754287 38 H 6.856322 5.120978 7.694556 6.191349 7.408906 39 H 8.699058 6.870085 9.567970 7.933639 9.231419 40 H 11.135133 10.169968 12.358013 11.492371 12.525595 41 H 11.131712 9.360055 12.045603 10.422530 11.726639 42 H 9.235059 8.464899 10.355019 9.672254 10.556913 43 H 2.934250 4.309065 4.265955 5.311101 5.296442 44 H 9.730955 8.148905 10.445534 8.983902 10.106333 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250135 3.316146 0.000000 34 H 9.856613 2.587000 1.779317 0.000000 35 H 8.208815 3.061827 4.260695 4.715315 0.000000 36 H 9.947950 2.505961 4.735146 4.531408 1.776324 37 H 9.061610 2.488038 4.899694 4.856964 1.774671 38 H 8.570439 4.032744 2.550153 3.470676 3.470066 39 H 10.370782 4.283730 4.506146 4.628509 3.475041 40 H 13.874471 4.519463 6.127198 4.670324 6.485317 41 H 12.857263 5.782256 6.574380 6.174249 5.530607 42 H 11.835418 4.719744 3.649635 2.548350 6.702734 43 H 6.631409 5.175814 4.582210 5.222795 5.926080 44 H 11.089784 6.855887 4.776306 5.183149 7.044045 45 H 4.584501 6.847602 5.920713 7.007364 6.632523 46 H 4.601720 5.549498 4.321286 5.839600 3.811130 47 H 2.670963 8.961078 7.676634 9.038013 8.127304 48 H 2.672964 8.032905 6.545578 8.189646 6.060271 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812267 0.000000 39 H 3.088297 4.639655 2.414608 0.000000 40 H 5.007026 6.211944 6.009322 4.953640 0.000000 41 H 4.482188 6.253614 4.750750 2.505188 4.301125 42 H 6.199945 7.012997 4.499764 5.237894 4.202584 43 H 6.851013 5.680482 6.555429 8.257255 9.353652 44 H 7.085196 8.241496 3.659495 4.497564 6.696779 45 H 7.966016 6.713516 7.401191 9.220216 11.194672 46 H 5.503682 4.984932 4.189127 5.838892 9.392130 47 H 9.694878 8.521754 8.734320 10.631879 13.275108 48 H 7.813008 7.251696 6.267112 7.895846 11.816503 41 42 43 44 45 41 H 0.000000 42 H 6.004481 0.000000 43 H 10.426353 7.552415 0.000000 44 H 5.442952 4.163520 9.270926 0.000000 45 H 11.588509 9.305980 2.292161 10.230900 0.000000 46 H 8.328690 7.862774 4.770699 7.345263 4.296478 47 H 13.103764 11.198913 4.726709 11.402256 2.462742 48 H 10.348068 10.056297 6.330307 8.923058 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864514 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992302788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448818972 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3483 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2440 943. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000252 -0.000000709 -0.000000512 2 9 0.000000185 -0.000000208 0.000000282 3 9 -0.000000312 0.000000888 0.000000767 4 8 -0.000000175 0.000000376 0.000000178 5 7 0.000000196 -0.000000016 0.000000895 6 7 -0.000000131 -0.000000238 -0.000000493 7 7 0.000000158 0.000000183 0.000000974 8 7 0.000000301 0.000000040 0.000001509 9 7 -0.000000188 -0.000000232 -0.000000965 10 6 -0.000000065 0.000000148 0.000000193 11 6 -0.000000022 -0.000000085 -0.000000296 12 6 0.000000218 -0.000000201 0.000000403 13 6 -0.000000113 0.000000333 0.000000315 14 6 -0.000000335 0.000000310 -0.000000532 15 6 0.000000089 -0.000000272 -0.000000475 16 6 0.000000096 0.000000180 0.000000356 17 6 -0.000000236 0.000000710 0.000000470 18 6 0.000000052 -0.000000481 -0.000000615 19 6 -0.000000078 0.000000332 0.000000522 20 6 -0.000000306 0.000000914 0.000000574 21 6 0.000000453 -0.000000140 0.000001122 22 6 0.000000250 -0.000000884 -0.000000595 23 6 -0.000000163 0.000000718 0.000000668 24 6 0.000000111 -0.000000435 -0.000000683 25 6 0.000000318 0.000000341 0.000001328 26 6 0.000000254 -0.000000709 -0.000000902 27 6 -0.000000083 -0.000000048 -0.000000663 28 6 0.000000065 -0.000000613 -0.000001160 29 6 0.000000033 -0.000000027 -0.000000557 30 6 0.000000005 -0.000000311 -0.000000863 31 6 -0.000000371 -0.000000311 -0.000000763 32 1 0.000000008 -0.000000183 -0.000000284 33 1 0.000000252 -0.000000277 0.000000331 34 1 0.000000330 -0.000000403 0.000000357 35 1 -0.000000391 0.000000431 -0.000000527 36 1 -0.000000374 0.000000477 -0.000000428 37 1 -0.000000338 0.000000179 -0.000000862 38 1 -0.000000059 0.000000396 0.000000476 39 1 -0.000000360 0.000000850 0.000000418 40 1 0.000000063 0.000000188 0.000000573 41 1 -0.000000463 0.000001200 0.000000681 42 1 0.000000491 -0.000000294 0.000001044 43 1 0.000000405 -0.000001095 -0.000000758 44 1 0.000000146 0.000000535 0.000001562 45 1 0.000000245 -0.000001027 -0.000001003 46 1 -0.000000216 0.000000142 -0.000000433 47 1 0.000000118 -0.000000912 -0.000001121 48 1 -0.000000317 0.000000238 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001562 RMS 0.000000543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000042 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= 4.55D-13 DEPred=-6.05D-12 R=-7.51D-02 Trust test=-7.51D-02 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-3.01663524D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95711 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00001 -0.00001 3.12486 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75877 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23760 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23445 D66 0.92455 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14731 D68 3.01169 -0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00001 0.00001 -3.12475 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95824 0.00000 0.00000 0.00006 0.00006 -2.95818 D90 0.18621 0.00000 0.00000 0.00006 0.00006 0.18627 D91 0.20052 0.00000 0.00000 0.00006 0.00006 0.20058 D92 -2.93822 0.00000 0.00000 0.00006 0.00006 -2.93815 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02616 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00001 -0.00001 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01172 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.760532D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748109 -1.666343 2.622488 2 9 0 -3.555396 -0.966396 1.769302 3 9 0 -6.962340 -0.892113 -1.447322 4 8 0 -0.771059 0.250094 -1.225942 5 7 0 -2.107282 1.983599 0.748210 6 7 0 1.548475 -1.080829 0.259659 7 7 0 -1.831393 2.689218 -0.369686 8 7 0 -3.692629 3.487780 0.625252 9 7 0 8.589012 0.983247 -1.724624 10 6 0 -1.492579 -0.226757 -0.115884 11 6 0 -0.878227 -1.597558 0.293018 12 6 0 -1.353529 0.788756 1.046286 13 6 0 -2.971504 -0.419547 -0.464815 14 6 0 -0.803509 -2.546911 -0.904036 15 6 0 0.481440 -1.427269 0.908644 16 6 0 -3.932298 -0.775417 0.481631 17 6 0 -3.422679 -0.232991 -1.772409 18 6 0 2.645159 -0.978012 1.082928 19 6 0 -5.275447 -0.939927 0.183835 20 6 0 -4.760323 -0.388443 -2.123517 21 6 0 -3.225101 2.461888 1.316259 22 6 0 2.398286 -1.257585 2.404489 23 6 0 -5.667546 -0.739285 -1.133397 24 6 0 3.930253 -0.573914 0.500100 25 6 0 -2.810306 3.580029 -0.396388 26 6 0 5.129172 -0.655908 1.223933 27 6 0 3.962940 -0.088683 -0.815995 28 6 0 6.328595 -0.255267 0.657040 29 6 0 5.157625 0.313183 -1.393401 30 6 0 6.348402 0.233669 -0.657666 31 6 0 7.583530 0.646749 -1.246540 32 1 0 -1.543338 -2.020634 1.053530 33 1 0 -0.298600 1.051324 1.156133 34 1 0 -1.723735 0.385140 1.987492 35 1 0 -0.125571 -2.143533 -1.657487 36 1 0 -1.792205 -2.676850 -1.352148 37 1 0 -0.433346 -3.525596 -0.587611 38 1 0 -0.968631 1.203493 -1.299711 39 1 0 -2.689898 0.035152 -2.525503 40 1 0 -5.988763 -1.212156 0.953040 41 1 0 -5.102127 -0.241743 -3.142306 42 1 0 -3.647402 2.040635 2.217566 43 1 0 3.080207 -1.234541 3.243037 44 1 0 -2.879183 4.322336 -1.179282 45 1 0 5.130943 -1.048497 2.236075 46 1 0 3.033747 -0.030950 -1.373092 47 1 0 7.253824 -0.322719 1.220334 48 1 0 5.177828 0.690901 -2.410746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442748 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559716 4.266599 6.299651 0.000000 5 N 4.998825 3.441239 6.054888 2.947509 0.000000 6 N 2.562494 5.323685 8.682359 3.059183 4.795202 7 N 5.880293 4.572851 6.349319 2.794067 1.350446 8 N 7.090422 4.600800 5.845514 4.737626 2.188837 9 N 9.348662 12.786528 15.666475 9.401975 11.023898 10 C 3.819918 2.890711 5.668661 1.407198 2.451569 11 C 2.841853 3.121701 6.367328 2.394273 3.813458 12 C 3.595665 2.907152 6.364131 2.406750 1.443829 13 C 4.992140 2.373026 4.137077 2.422745 2.827263 14 C 3.952125 4.149415 6.400368 2.815654 4.995524 15 C 1.750866 4.153214 7.826035 2.989775 4.285002 16 C 5.223335 1.355221 3.593833 3.736430 3.318721 17 C 6.226162 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238440 9.935471 4.302286 5.609712 19 C 6.538955 2.339440 2.347034 4.867559 4.347734 20 C 7.382440 4.115813 2.357923 4.138550 4.572966 21 C 5.876642 3.473827 5.731811 4.168590 1.341998 22 C 1.713969 5.994547 10.128738 5.049542 5.792122 23 C 7.491778 3.597001 1.341043 4.996301 4.861072 24 C 3.977936 7.602622 11.069882 5.075484 6.561575 25 C 7.021420 5.090711 6.192245 3.991886 2.086369 26 C 4.708572 8.707213 12.385316 6.452554 7.717485 27 C 4.964606 7.998720 10.972958 4.763777 6.602173 28 C 6.082429 9.971766 13.471557 7.362479 8.728393 29 C 6.284084 9.357176 12.179868 5.931384 7.756008 30 C 6.762599 10.267208 13.381585 7.142124 8.748563 31 C 8.187964 11.652177 14.628423 8.364025 9.983889 32 H 2.799622 2.381623 6.073994 3.308868 4.055260 33 H 3.260600 3.879934 7.413525 2.557238 2.075299 34 H 3.274418 2.286753 6.393146 3.354398 2.058640 35 H 4.394226 4.989212 6.953534 2.516413 5.171825 36 H 4.824111 3.972146 5.470342 3.102525 5.121577 37 H 3.893250 4.674585 7.092397 3.844131 5.910813 38 H 5.154300 4.562742 6.351212 0.976446 2.469630 39 H 6.420030 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599296 4.761566 5.390488 42 H 5.764214 3.041651 5.746410 4.830852 2.129372 43 H 2.451575 6.802576 11.089161 6.083434 6.594743 44 H 7.967119 6.092791 6.628311 4.585796 3.127420 45 H 4.443004 8.699259 12.642759 6.964591 7.987443 46 H 4.885009 7.359790 10.033388 3.818008 5.915109 47 H 6.789381 10.842275 14.475494 8.408991 9.652581 48 H 7.107212 9.822863 12.280789 6.081721 8.045055 6 7 8 9 10 6 N 0.000000 7 N 5.102238 0.000000 8 N 6.962400 2.256502 0.000000 9 N 7.600458 10.645705 12.752777 0.000000 10 C 3.180955 2.946544 4.380330 10.280595 0.000000 11 C 2.481331 4.441188 5.821675 10.017987 1.556832 12 C 3.540587 2.417661 3.596302 10.323269 1.549594 13 C 4.625188 3.312600 4.120129 11.713261 1.531712 14 C 3.005896 5.362753 6.863179 10.067514 2.545410 15 C 1.296058 4.891706 6.454523 8.858748 2.527377 16 C 5.493762 4.140318 4.272343 12.835251 2.571047 17 C 5.436957 3.610973 4.434612 12.073204 2.543502 18 C 1.375158 5.966421 7.766616 6.859904 4.372917 19 C 6.825798 5.033745 4.722791 14.126714 3.861158 20 C 6.779370 4.596362 4.870401 13.425550 3.838605 21 C 6.037738 2.199207 1.322319 12.288475 3.504494 22 C 2.313810 6.415878 7.923599 7.771486 4.749075 23 C 7.357188 5.201341 4.986102 14.372408 4.327629 24 C 2.446966 6.678407 8.638365 5.392419 5.468734 25 C 6.415057 1.323830 1.353053 11.766560 4.038156 26 C 3.732529 7.885363 9.764873 4.832320 6.769554 27 C 2.823301 6.441290 8.571815 4.834789 5.501990 28 C 4.867136 8.735534 10.697492 3.509377 7.859324 29 C 4.207355 7.452510 9.616653 3.511854 6.793290 30 C 5.060503 8.545274 10.632847 2.592412 7.873151 31 C 6.455622 9.673744 11.778235 1.163095 9.187880 32 H 3.327578 4.928613 5.928364 10.927304 2.141985 33 H 2.959971 2.712982 4.211601 9.343075 2.162661 34 H 3.980179 3.297977 3.919007 10.976807 2.202735 35 H 2.758119 5.284292 7.046027 9.258792 2.814122 36 H 4.037987 5.455405 6.747176 11.013842 2.760630 37 H 3.259197 6.373848 7.828244 10.150143 3.496690 38 H 3.739731 1.953633 4.042724 9.569619 1.929141 39 H 5.192913 3.525428 4.780520 11.346987 2.703412 40 H 7.570203 5.852695 5.241094 14.983365 4.725387 41 H 7.517176 5.193810 5.485483 13.818746 4.710446 42 H 6.369778 3.226828 2.152147 12.899177 3.902476 43 H 3.357138 7.250619 8.661665 7.742298 5.762669 44 H 7.132244 2.102471 2.148144 11.956856 4.873165 45 H 4.091619 8.320734 10.051268 5.636787 7.076581 46 H 2.444208 5.663543 7.849776 5.658016 4.701759 47 H 5.835121 9.702634 11.605984 3.487270 8.848404 48 H 4.841724 7.568909 9.783907 3.491763 7.113565 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482001 17 C 3.549967 3.642855 1.395766 3.601159 4.884311 18 C 3.663611 4.371763 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874843 5.822766 20 C 4.729933 4.799968 2.439699 4.669314 6.144041 21 C 4.799369 2.524884 3.396940 5.990149 5.387963 22 C 3.912727 4.484233 6.145719 4.781233 2.437344 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483934 6.970591 5.317219 3.576232 25 C 5.569167 3.463338 4.003407 6.467173 6.132840 26 C 6.151597 6.644097 8.278206 6.580338 4.721845 27 C 5.190714 5.701125 6.951209 5.363736 4.109384 28 C 7.339791 7.762507 9.368959 7.652156 5.968761 29 C 6.551828 6.969459 8.214737 6.629836 5.495024 30 C 7.515409 7.907674 9.344760 7.677380 6.295498 31 C 8.888672 9.227580 10.637520 8.981047 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176904 2.610199 34 H 2.741755 1.088957 2.866750 4.219558 3.051481 35 H 2.160799 4.173319 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774831 3.728331 39 H 3.727191 3.887349 2.128965 3.585340 4.897900 40 H 5.167373 5.049529 3.426717 5.667201 6.473930 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960712 2.863731 3.701958 6.235198 5.548601 43 H 4.950111 5.345789 7.143920 5.831276 3.498589 44 H 6.420019 4.446006 4.796295 7.181277 6.979340 45 H 6.339327 6.843937 8.563880 6.879191 4.850095 46 H 4.531415 5.076760 6.085969 4.612440 3.697336 47 H 8.283441 8.680564 10.363708 8.624419 6.868942 48 H 7.015924 7.390485 8.451707 6.966347 6.128707 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971563 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417144 4.103813 6.807886 4.130212 4.723701 22 C 6.633714 7.237396 1.373183 7.994898 8.514924 23 C 2.370803 2.388325 8.606402 1.388920 1.387978 24 C 7.865154 7.703644 1.467805 9.218400 9.079861 25 C 4.582541 4.099701 7.261282 5.181079 4.747031 26 C 9.092609 9.071443 2.508775 10.460333 10.444092 27 C 8.030580 7.448686 2.476563 9.331242 8.825802 28 C 10.275565 10.049381 3.777756 11.633850 11.432993 29 C 9.344918 8.606019 3.756577 10.625768 9.969505 30 C 10.392740 9.845530 4.267534 11.713212 11.222278 31 C 11.731301 11.053829 5.696822 13.035214 12.418189 32 H 2.754045 3.835821 4.316414 3.981574 4.806939 33 H 4.122584 4.470536 3.576211 5.447885 5.721539 34 H 2.914149 4.171972 4.665153 4.198053 5.169110 35 H 4.575887 3.812388 4.067587 5.600032 4.977796 36 H 3.399734 2.967745 5.339086 4.184390 3.826427 37 H 4.577055 4.602294 4.331059 5.543172 5.560887 38 H 3.984041 2.882582 4.847207 5.034265 4.194024 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413616 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320359 4.597801 7.070782 3.958578 5.097451 43 H 7.550589 8.273170 2.218365 8.902948 9.538852 44 H 5.463952 4.625818 7.983085 5.940673 5.159623 45 H 9.235528 9.481426 2.741138 10.607376 10.829536 46 H 7.247069 6.471917 2.660820 8.502527 7.838269 47 H 11.219623 11.088385 4.657047 12.587212 12.470982 48 H 9.670074 8.673510 4.626602 10.893228 10.000716 21 22 23 24 25 21 C 0.000000 22 C 6.829437 0.000000 23 C 4.713158 8.822864 0.000000 24 C 7.815453 2.537918 9.737218 0.000000 25 C 2.086972 7.640474 5.231010 7.968316 0.000000 26 C 8.917570 3.035369 11.051383 1.402877 9.143517 27 C 7.919587 3.766430 9.657654 1.403077 7.714426 28 C 9.954426 4.416508 12.138671 2.424502 9.966880 29 C 9.068036 4.950276 10.879320 2.424609 8.669154 30 C 10.025633 5.215750 12.064658 2.800010 9.754401 31 C 11.255629 6.621424 13.323848 4.229327 10.833223 32 H 4.794827 4.236005 4.840826 5.688540 5.922406 33 H 3.252651 3.763330 6.105228 4.577661 3.887587 34 H 2.649064 4.456847 5.153439 5.924500 4.131686 35 H 6.297631 4.863580 5.741086 4.854750 6.446498 36 H 5.964915 5.804037 4.338235 6.371788 6.410814 37 H 6.875215 4.702624 5.954684 5.379269 7.495092 38 H 3.676753 5.578005 5.087420 5.513399 3.139376 39 H 4.575437 7.201778 3.376996 7.304220 4.136881 40 H 4.611763 8.511837 2.163332 9.949844 5.906655 41 H 5.541809 9.383766 2.145451 9.744812 5.234353 42 H 1.080808 6.889379 4.799780 8.197952 3.146937 43 H 7.558636 1.081069 9.793960 2.946644 8.433484 44 H 3.131877 8.475295 5.779021 8.553479 1.081059 45 H 9.110013 2.745814 11.316197 2.163445 9.561200 46 H 7.253966 4.022258 8.733367 2.146481 6.938737 47 H 10.843021 5.084530 13.140601 3.409980 10.914758 48 H 9.361420 5.891430 11.013591 3.410165 8.730119 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719530 2.451961 2.453131 1.429318 32 H 6.812775 6.127533 8.077194 7.505803 8.383892 33 H 5.690338 4.832145 6.773181 6.067567 6.938376 34 H 6.973459 6.357854 8.186588 7.667380 8.495834 35 H 6.174782 4.652573 7.111881 5.832440 6.968721 36 H 7.656752 6.333068 8.709092 7.565852 8.673114 37 H 6.516011 5.584967 7.613675 6.829676 7.754295 38 H 6.856337 5.120946 7.694567 6.191320 7.408898 39 H 8.699062 6.870080 9.567974 7.933635 9.231419 40 H 11.135137 10.169959 12.358016 11.492363 12.525591 41 H 11.131714 9.360053 12.045606 10.422530 11.726640 42 H 9.235091 8.464856 10.355043 9.672211 10.556902 43 H 2.934255 4.309054 4.265956 5.311089 5.296435 44 H 9.730987 8.148847 10.445558 8.983843 10.106316 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250121 3.316147 0.000000 34 H 9.856601 2.587002 1.779317 0.000000 35 H 8.208824 3.061827 4.260694 4.715315 0.000000 36 H 9.947958 2.505960 4.735146 4.531409 1.776324 37 H 9.061620 2.488038 4.899694 4.856966 1.774671 38 H 8.570429 4.032745 2.550151 3.470676 3.470063 39 H 10.370782 4.283729 4.506147 4.628508 3.475038 40 H 13.874467 4.519462 6.127197 4.670323 6.485317 41 H 12.857265 5.782255 6.574380 6.174249 5.530606 42 H 11.835404 4.719743 3.649637 2.548351 6.702730 43 H 6.631400 5.175815 4.582215 5.222798 5.926080 44 H 11.089762 6.855889 4.776305 5.183149 7.044042 45 H 4.584501 6.847590 5.920765 7.007404 6.632486 46 H 4.601719 5.549509 4.321207 5.839545 3.811191 47 H 2.670963 8.961072 7.676668 9.038039 8.127281 48 H 2.672963 8.032914 6.545517 8.189600 6.060318 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088295 4.639653 2.414611 0.000000 40 H 5.007028 6.211946 6.009324 4.953640 0.000000 41 H 4.482187 6.253613 4.750753 2.505188 4.301126 42 H 6.199941 7.012995 4.499762 5.237889 4.202576 43 H 6.851013 5.680480 6.555431 8.257257 9.353653 44 H 7.085196 8.241495 3.659494 4.497565 6.696782 45 H 7.965981 6.713459 7.401220 9.220221 11.194679 46 H 5.503729 4.985004 4.189065 5.838881 9.392115 47 H 9.694856 8.521717 8.734342 10.631885 13.275114 48 H 7.813048 7.251754 6.267065 7.895840 11.816490 41 42 43 44 45 41 H 0.000000 42 H 6.004473 0.000000 43 H 10.426354 7.552424 0.000000 44 H 5.442956 4.163520 9.270929 0.000000 45 H 11.588510 9.306042 2.292182 10.230964 0.000000 46 H 8.328686 7.862699 4.770685 7.345162 4.296478 47 H 13.103768 11.198957 4.726714 11.402303 2.462744 48 H 10.348067 10.056229 6.330293 8.922962 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4995533187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4452049026 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2676. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2296 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2676. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000292 -0.000000846 -0.000000569 2 9 0.000000207 -0.000000214 0.000000275 3 9 -0.000000189 0.000000908 0.000000811 4 8 -0.000000087 0.000000355 0.000000225 5 7 0.000000266 -0.000000099 0.000000872 6 7 0.000000028 -0.000000146 -0.000000524 7 7 0.000000227 0.000000316 0.000000920 8 7 0.000000470 0.000000089 0.000001525 9 7 -0.000000111 -0.000000169 -0.000000963 10 6 0.000000023 0.000000090 0.000000113 11 6 -0.000000152 0.000000078 -0.000000270 12 6 0.000000241 -0.000000222 0.000000439 13 6 -0.000000056 0.000000352 0.000000341 14 6 -0.000000261 0.000000258 -0.000000566 15 6 0.000000022 -0.000000298 -0.000000377 16 6 -0.000000077 0.000000134 0.000000387 17 6 -0.000000296 0.000000713 0.000000430 18 6 0.000000107 -0.000000542 -0.000000669 19 6 0.000000025 0.000000343 0.000000552 20 6 -0.000000330 0.000000897 0.000000633 21 6 0.000000256 -0.000000019 0.000001103 22 6 0.000000270 -0.000000753 -0.000000658 23 6 -0.000000291 0.000000707 0.000000572 24 6 0.000000038 -0.000000452 -0.000000687 25 6 0.000000094 0.000000271 0.000001362 26 6 0.000000010 -0.000000745 -0.000000863 27 6 -0.000000176 -0.000000156 -0.000000517 28 6 0.000000100 -0.000000708 -0.000000765 29 6 -0.000000311 -0.000000040 -0.000000742 30 6 -0.000000066 -0.000000292 -0.000000848 31 6 0.000000044 -0.000000252 -0.000001028 32 1 0.000000008 -0.000000159 -0.000000302 33 1 0.000000292 -0.000000315 0.000000341 34 1 0.000000325 -0.000000406 0.000000374 35 1 -0.000000401 0.000000427 -0.000000521 36 1 -0.000000397 0.000000483 -0.000000434 37 1 -0.000000346 0.000000173 -0.000000834 38 1 -0.000000128 0.000000415 0.000000470 39 1 -0.000000343 0.000000863 0.000000404 40 1 0.000000045 0.000000192 0.000000533 41 1 -0.000000458 0.000001201 0.000000693 42 1 0.000000506 -0.000000341 0.000001075 43 1 0.000000354 -0.000001104 -0.000000754 44 1 0.000000201 0.000000495 0.000001568 45 1 0.000000255 -0.000000940 -0.000001016 46 1 -0.000000177 0.000000092 -0.000000421 47 1 0.000000204 -0.000000855 -0.000001110 48 1 -0.000000260 0.000000221 -0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001568 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000046 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= 1.00D-11 DEPred=-1.76D-11 R=-5.68D-01 Trust test=-5.68D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-4.11541380D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 -0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95711 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D4 3.12486 -0.00000 0.00000 0.00001 0.00001 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75877 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 -0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00001 0.00001 1.93617 D14 -2.27057 0.00000 0.00000 0.00001 0.00001 -2.27056 D15 -0.20050 0.00000 0.00000 0.00001 0.00001 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 -0.00000 0.00000 -0.00000 -0.00000 1.23793 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83182 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00000 -0.00000 1.88658 D64 -1.23760 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23445 -0.00000 0.00000 -0.00000 -0.00000 -2.23445 D66 0.92455 0.00000 0.00000 -0.00000 -0.00000 0.92455 D67 -0.14731 -0.00000 0.00000 -0.00000 -0.00000 -0.14731 D68 3.01169 0.00000 0.00000 -0.00000 -0.00000 3.01169 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12475 0.00000 0.00000 -0.00001 -0.00001 -3.12476 D87 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95818 -0.00000 0.00000 -0.00007 -0.00007 -2.95825 D90 0.18627 -0.00000 0.00000 -0.00007 -0.00007 0.18620 D91 0.20058 -0.00000 0.00000 -0.00007 -0.00007 0.20051 D92 -2.93815 -0.00000 0.00000 -0.00007 -0.00007 -2.93823 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00001 0.00001 3.12315 D112 -0.01172 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.420574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666354 2.622479 2 9 0 -3.555398 -0.966410 1.769294 3 9 0 -6.962338 -0.892103 -1.447333 4 8 0 -0.771058 0.250107 -1.225937 5 7 0 -2.107286 1.983594 0.748230 6 7 0 1.548476 -1.080829 0.259654 7 7 0 -1.831402 2.689222 -0.369662 8 7 0 -3.692634 3.487776 0.625290 9 7 0 8.589018 0.983225 -1.724634 10 6 0 -1.492579 -0.226753 -0.115884 11 6 0 -0.878226 -1.597557 0.293007 12 6 0 -1.353531 0.788750 1.046295 13 6 0 -2.971504 -0.419541 -0.464818 14 6 0 -0.803507 -2.546901 -0.904054 15 6 0 0.481440 -1.427272 0.908636 16 6 0 -3.932298 -0.775420 0.481624 17 6 0 -3.422678 -0.232975 -1.772410 18 6 0 2.645159 -0.978012 1.082925 19 6 0 -5.275447 -0.939929 0.183825 20 6 0 -4.760321 -0.388425 -2.123521 21 6 0 -3.225103 2.461879 1.316286 22 6 0 2.398283 -1.257590 2.404485 23 6 0 -5.667545 -0.739276 -1.133405 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810315 3.580032 -0.396354 26 6 0 5.129161 -0.655830 1.223960 27 6 0 3.962954 -0.088763 -0.816026 28 6 0 6.328585 -0.255194 0.657065 29 6 0 5.157640 0.313096 -1.393435 30 6 0 6.348406 0.233658 -0.657672 31 6 0 7.583535 0.646732 -1.246549 32 1 0 -1.543338 -2.020640 1.053515 33 1 0 -0.298602 1.051318 1.156144 34 1 0 -1.723736 0.385125 1.987497 35 1 0 -0.125567 -2.143518 -1.657501 36 1 0 -1.792201 -2.676836 -1.352168 37 1 0 -0.433344 -3.525588 -0.587635 38 1 0 -0.968635 1.203506 -1.299700 39 1 0 -2.689896 0.035175 -2.525502 40 1 0 -5.988764 -1.212165 0.953027 41 1 0 -5.102125 -0.241717 -3.142309 42 1 0 -3.647400 2.040619 2.217592 43 1 0 3.080202 -1.234554 3.243035 44 1 0 -2.879195 4.322345 -1.179242 45 1 0 5.130923 -1.048348 2.236129 46 1 0 3.033770 -0.031088 -1.373143 47 1 0 7.253805 -0.322585 1.220382 48 1 0 5.177853 0.690750 -2.410804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559713 4.266599 6.299652 0.000000 5 N 4.998819 3.441238 6.054887 2.947510 0.000000 6 N 2.562493 5.323686 8.682360 3.059184 4.795205 7 N 5.880290 4.572848 6.349313 2.794068 1.350446 8 N 7.090416 4.600799 5.845517 4.737630 2.188837 9 N 9.348665 12.786534 15.666475 9.401978 11.023916 10 C 3.819915 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595660 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149414 6.400369 2.815655 4.995524 15 C 1.750865 4.153214 7.826036 2.989775 4.285002 16 C 5.223334 1.355221 3.593832 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238440 9.935471 4.302285 5.609712 19 C 6.538955 2.339440 2.347033 4.867560 4.347733 20 C 7.382439 4.115813 2.357923 4.138551 4.572966 21 C 5.876635 3.473827 5.731816 4.168593 1.341998 22 C 1.713969 5.994545 10.128737 5.049538 5.792116 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602624 11.069882 5.075485 6.561578 25 C 7.021416 5.090708 6.192240 3.991889 2.086369 26 C 4.708572 8.707204 12.385313 6.452542 7.717451 27 C 4.964609 7.998734 10.972963 4.763794 6.602225 28 C 6.082430 9.971759 13.471554 7.362469 8.728368 29 C 6.284088 9.357190 12.179872 5.931398 7.756058 30 C 6.762602 10.267212 13.381585 7.142126 8.748575 31 C 8.187968 11.652182 14.628423 8.364028 9.983905 32 H 2.799622 2.381622 6.073994 3.308868 4.055259 33 H 3.260595 3.879935 7.413525 2.557237 2.075300 34 H 3.274412 2.286754 6.393147 3.354398 2.058640 35 H 4.394226 4.989212 6.953535 2.516416 5.171828 36 H 4.824112 3.972145 5.470342 3.102526 5.121577 37 H 3.893252 4.674583 7.092397 3.844133 5.910812 38 H 5.154298 4.562741 6.351209 0.976446 2.469632 39 H 6.420029 4.494167 4.502894 2.327446 3.853971 40 H 6.955486 2.578364 2.609983 5.840426 5.031966 41 H 8.335921 5.200134 2.599297 4.761566 5.390488 42 H 5.764205 3.041654 5.746420 4.830855 2.129372 43 H 2.451573 6.802573 11.089159 6.083431 6.594738 44 H 7.967115 6.092787 6.628303 4.585798 3.127419 45 H 4.443003 8.699243 12.642756 6.964573 7.987377 46 H 4.885013 7.359815 10.033396 3.818044 5.915203 47 H 6.789381 10.842263 14.475489 8.408976 9.652534 48 H 7.107216 9.822884 12.280796 6.081744 8.045135 6 7 8 9 10 6 N 0.000000 7 N 5.102244 0.000000 8 N 6.962404 2.256502 0.000000 9 N 7.600457 10.645728 12.752800 0.000000 10 C 3.180957 2.946543 4.380332 10.280599 0.000000 11 C 2.481331 4.441187 5.821676 10.017986 1.556831 12 C 3.540589 2.417662 3.596303 10.323282 1.549594 13 C 4.625190 3.312596 4.120132 11.713265 1.531712 14 C 3.005895 5.362753 6.863182 10.067505 2.545411 15 C 1.296058 4.891708 6.454524 8.858748 2.527377 16 C 5.493763 4.140314 4.272344 12.835255 2.571047 17 C 5.436958 3.610969 4.434617 12.073205 2.543502 18 C 1.375158 5.966423 7.766615 6.859906 4.372917 19 C 6.825799 5.033740 4.722792 14.126717 3.861158 20 C 6.779371 4.596358 4.870406 13.425551 3.838605 21 C 6.037740 2.199207 1.322319 12.288494 3.504497 22 C 2.313810 6.415874 7.923592 7.771491 4.749072 23 C 7.357189 5.201336 4.986106 14.372410 4.327629 24 C 2.446966 6.678414 8.638369 5.392421 5.468735 25 C 6.415063 1.323830 1.353053 11.766586 4.038156 26 C 3.732535 7.885330 9.764832 4.832320 6.769544 27 C 2.823293 6.441351 8.571876 4.834791 5.502006 28 C 4.867139 8.735510 10.697460 3.509378 7.859316 29 C 4.207349 7.452569 9.616714 3.511855 6.793304 30 C 5.060503 8.545291 10.632862 2.592412 7.873154 31 C 6.455621 9.673765 11.778255 1.163095 9.187884 32 H 3.327578 4.928611 5.928364 10.927303 2.141985 33 H 2.959974 2.712985 4.211601 9.343089 2.162661 34 H 3.980180 3.297977 3.919007 10.976818 2.202735 35 H 2.758118 5.284295 7.046032 9.258782 2.814123 36 H 4.037987 5.455404 6.747179 11.013832 2.760630 37 H 3.259196 6.373848 7.828246 10.150133 3.496690 38 H 3.739735 1.953635 4.042727 9.569631 1.929140 39 H 5.192914 3.525426 4.780526 11.346987 2.703412 40 H 7.570205 5.852690 5.241094 14.983369 4.725388 41 H 7.517177 5.193805 5.485489 13.818744 4.710446 42 H 6.369779 3.226828 2.152147 12.899192 3.902479 43 H 3.357138 7.250617 8.661657 7.742308 5.762666 44 H 7.132249 2.102471 2.148145 11.956885 4.873165 45 H 4.091630 8.320670 10.051189 5.636786 7.076564 46 H 2.444193 5.663652 7.849882 5.658017 4.701789 47 H 5.835127 9.702587 11.605925 3.487270 8.848390 48 H 4.841715 7.569002 9.784005 3.491765 7.113587 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529638 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850288 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853256 4.482002 17 C 3.549968 3.642855 1.395766 3.601160 4.884311 18 C 3.663611 4.371763 5.852717 4.278176 2.216729 19 C 4.447465 4.371912 2.449428 4.874843 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396944 5.990151 5.387963 22 C 3.912726 4.484227 6.145717 4.781235 2.437343 23 C 5.070392 5.069189 2.796047 5.194130 6.515619 24 C 4.920591 5.483937 6.970592 5.317218 3.576232 25 C 5.569166 3.463338 4.003406 6.467174 6.132842 26 C 6.151603 6.644070 8.278199 6.580360 4.721849 27 C 5.190707 5.701164 6.951221 5.363705 4.109379 28 C 7.339796 7.762488 9.368953 7.652172 5.968765 29 C 6.551821 6.969495 8.214747 6.629807 5.495020 30 C 7.515408 7.907683 9.344762 7.677373 6.295498 31 C 8.888671 9.227591 10.637523 8.981039 7.706235 32 H 1.095328 2.815803 2.628404 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219557 3.051480 35 H 2.160799 4.173320 3.534678 1.090872 2.732494 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704251 4.013087 1.093147 2.734701 38 H 3.223484 2.413268 2.709760 3.774832 3.728332 39 H 3.727192 3.887349 2.128965 3.585342 4.897901 40 H 5.167374 5.049529 3.426718 5.667201 6.473931 41 H 5.610795 5.714738 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701965 6.235201 5.548600 43 H 4.950110 5.345785 7.143918 5.831277 3.498589 44 H 6.420019 4.446006 4.796292 7.181278 6.979341 45 H 6.339340 6.843886 8.563868 6.879235 4.850105 46 H 4.531402 5.076832 6.085990 4.612381 3.697328 47 H 8.283448 8.680529 10.363698 8.624446 6.868947 48 H 7.015913 7.390541 8.451723 6.966300 6.128701 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417147 4.103818 6.807884 4.130215 4.723707 22 C 6.633713 7.237394 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865156 7.703645 1.467805 9.218402 9.079861 25 C 4.582538 4.099700 7.261283 5.181074 4.747029 26 C 9.092602 9.071438 2.508776 10.460328 10.444089 27 C 8.030592 7.448693 2.476563 9.331251 8.825807 28 C 10.275560 10.049376 3.777757 11.633846 11.432989 29 C 9.344929 8.606025 3.756578 10.625776 9.969509 30 C 10.392744 9.845530 4.267536 11.713214 11.222278 31 C 11.731305 11.053829 5.696824 13.035217 12.418189 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576209 5.447886 5.721539 34 H 2.914150 4.171973 4.665151 4.198054 5.169111 35 H 4.575888 3.812390 4.067587 5.600033 4.977798 36 H 3.399734 2.967746 5.339087 4.184390 3.826428 37 H 4.577054 4.602294 4.331062 5.543171 5.560888 38 H 3.984039 2.882579 4.847209 5.034262 4.194021 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845286 2.167312 8.855233 3.403045 1.084565 42 H 3.320366 4.597809 7.070778 3.958587 5.097461 43 H 7.550587 8.273168 2.218366 8.902946 9.538850 44 H 5.463947 4.625815 7.983087 5.940666 5.159618 45 H 9.235517 9.481420 2.741141 10.607368 10.829533 46 H 7.247090 6.471931 2.660819 8.502543 7.838279 47 H 11.219613 11.088378 4.657048 12.587204 12.470976 48 H 9.670090 8.673519 4.626602 10.893241 10.000723 21 22 23 24 25 21 C 0.000000 22 C 6.829429 0.000000 23 C 4.713163 8.822862 0.000000 24 C 7.815455 2.537919 9.737219 0.000000 25 C 2.086972 7.640470 5.231006 7.968323 0.000000 26 C 8.917531 3.035366 11.051380 1.402877 9.143480 27 C 7.919640 3.766436 9.657661 1.403077 7.714490 28 C 9.954397 4.416508 12.138668 2.424502 9.966852 29 C 9.068089 4.950282 10.879326 2.424609 8.669218 30 C 10.025645 5.215755 12.064659 2.800012 9.754419 31 C 11.255645 6.621429 13.323849 4.229328 10.833245 32 H 4.794826 4.236005 4.840827 5.688540 5.922404 33 H 3.252650 3.763323 6.105228 4.577663 3.887588 34 H 2.649063 4.456841 5.153440 5.924501 4.131686 35 H 6.297636 4.863581 5.741088 4.854748 6.446502 36 H 5.964918 5.804038 4.338235 6.371787 6.410814 37 H 6.875216 4.702628 5.954684 5.379269 7.495093 38 H 3.676756 5.578003 5.087417 5.513403 3.139378 39 H 4.575443 7.201776 3.376996 7.304221 4.136881 40 H 4.611765 8.511836 2.163332 9.949845 5.906650 41 H 5.541816 9.383765 2.145451 9.744812 5.234351 42 H 1.080808 6.889368 4.799790 8.197951 3.146937 43 H 7.558628 1.081069 9.793958 2.946647 8.433480 44 H 3.131877 8.475291 5.779015 8.553487 1.081059 45 H 9.109939 2.745806 11.316193 2.163446 9.561126 46 H 7.254062 4.022266 8.733378 2.146480 6.938850 47 H 10.842967 5.084528 13.140595 3.409980 10.914704 48 H 9.361505 5.891438 11.013600 3.410166 8.730223 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812782 6.127526 8.077198 7.505797 8.383891 33 H 5.690305 4.832194 6.773157 6.067611 6.938387 34 H 6.973433 6.357889 8.186570 7.667413 8.495842 35 H 6.174804 4.652537 7.111896 5.832406 6.968713 36 H 7.656772 6.333039 8.709106 7.565824 8.673107 37 H 6.516046 5.584923 7.613701 6.829635 7.754287 38 H 6.856319 5.120983 7.694553 6.191354 7.408906 39 H 8.699058 6.870086 9.567970 7.933640 9.231419 40 H 11.135132 10.169969 12.358012 11.492372 12.525595 41 H 11.131712 9.360056 12.045603 10.422531 11.726639 42 H 9.235051 8.464904 10.355012 9.672258 10.556912 43 H 2.934249 4.309067 4.265955 5.311103 5.296444 44 H 9.730949 8.148914 10.445530 8.983912 10.106336 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250134 3.316146 0.000000 34 H 9.856611 2.587000 1.779317 0.000000 35 H 8.208815 3.061826 4.260695 4.715315 0.000000 36 H 9.947949 2.505961 4.735146 4.531408 1.776323 37 H 9.061610 2.488037 4.899693 4.856964 1.774671 38 H 8.570440 4.032744 2.550153 3.470677 3.470066 39 H 10.370782 4.283729 4.506146 4.628509 3.475041 40 H 13.874471 4.519463 6.127198 4.670324 6.485318 41 H 12.857263 5.782255 6.574380 6.174250 5.530608 42 H 11.835417 4.719743 3.649635 2.548350 6.702735 43 H 6.631410 5.175814 4.582210 5.222792 5.926080 44 H 11.089787 6.855887 4.776307 5.183149 7.044046 45 H 4.584500 6.847604 5.920702 7.007355 6.632530 46 H 4.601720 5.549496 4.321297 5.839607 3.811120 47 H 2.670963 8.961079 7.676626 9.038006 8.127308 48 H 2.672964 8.032903 6.545585 8.189651 6.060264 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967124 4.812267 0.000000 39 H 3.088296 4.639654 2.414608 0.000000 40 H 5.007027 6.211945 6.009322 4.953640 0.000000 41 H 4.482187 6.253614 4.750749 2.505188 4.301125 42 H 6.199946 7.012996 4.499765 5.237897 4.202584 43 H 6.851013 5.680482 6.555430 8.257256 9.353651 44 H 7.085196 8.241496 3.659495 4.497564 6.696775 45 H 7.966022 6.713527 7.401186 9.220216 11.194670 46 H 5.503674 4.984921 4.189137 5.838894 9.392132 47 H 9.694882 8.521761 8.734316 10.631878 13.275107 48 H 7.813002 7.251688 6.267119 7.895848 11.816504 41 42 43 44 45 41 H 0.000000 42 H 6.004484 0.000000 43 H 10.426352 7.552412 0.000000 44 H 5.442951 4.163520 9.270927 0.000000 45 H 11.588509 9.305967 2.292158 10.230890 0.000000 46 H 8.328692 7.862785 4.770701 7.345280 4.296478 47 H 13.103763 11.198903 4.726708 11.402248 2.462742 48 H 10.348069 10.056305 6.330310 8.923074 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864514 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992395905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448912113 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 583. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 809 242. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000199 -0.000000637 -0.000000460 2 9 0.000000182 -0.000000210 0.000000278 3 9 -0.000000316 0.000000886 0.000000758 4 8 -0.000000184 0.000000360 0.000000140 5 7 0.000000324 -0.000000106 0.000000897 6 7 -0.000000025 -0.000000223 -0.000000412 7 7 0.000000120 0.000000147 0.000000946 8 7 0.000000342 0.000000063 0.000001319 9 7 -0.000000231 -0.000000254 -0.000000959 10 6 -0.000000040 0.000000175 0.000000228 11 6 0.000000019 -0.000000146 -0.000000288 12 6 0.000000233 -0.000000179 0.000000380 13 6 -0.000000086 0.000000322 0.000000365 14 6 -0.000000372 0.000000309 -0.000000498 15 6 0.000000040 -0.000000307 -0.000000503 16 6 0.000000074 0.000000169 0.000000399 17 6 -0.000000266 0.000000717 0.000000399 18 6 0.000000080 -0.000000420 -0.000000588 19 6 -0.000000100 0.000000338 0.000000472 20 6 -0.000000345 0.000000911 0.000000573 21 6 0.000000434 -0.000000067 0.000001102 22 6 0.000000276 -0.000000927 -0.000000749 23 6 -0.000000118 0.000000723 0.000000710 24 6 0.000000001 -0.000000435 -0.000000720 25 6 0.000000242 0.000000406 0.000001489 26 6 0.000000214 -0.000000707 -0.000000952 27 6 -0.000000064 -0.000000051 -0.000000588 28 6 0.000000063 -0.000000664 -0.000001062 29 6 -0.000000148 -0.000000039 -0.000000588 30 6 -0.000000141 -0.000000380 -0.000000789 31 6 -0.000000075 -0.000000191 -0.000000874 32 1 -0.000000001 -0.000000185 -0.000000281 33 1 0.000000229 -0.000000269 0.000000326 34 1 0.000000314 -0.000000410 0.000000373 35 1 -0.000000366 0.000000450 -0.000000556 36 1 -0.000000386 0.000000473 -0.000000439 37 1 -0.000000334 0.000000174 -0.000000869 38 1 -0.000000058 0.000000415 0.000000477 39 1 -0.000000340 0.000000857 0.000000411 40 1 0.000000078 0.000000188 0.000000582 41 1 -0.000000454 0.000001202 0.000000684 42 1 0.000000466 -0.000000328 0.000001105 43 1 0.000000422 -0.000001103 -0.000000750 44 1 0.000000153 0.000000505 0.000001585 45 1 0.000000258 -0.000001032 -0.000000970 46 1 -0.000000178 0.000000137 -0.000000444 47 1 0.000000151 -0.000000895 -0.000001111 48 1 -0.000000289 0.000000240 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001585 RMS 0.000000542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000034 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= -1.00D-11 DEPred=-2.42D-11 R= 4.13D-01 Trust test= 4.13D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-2.61655960D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 -0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86159 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 0.00000 0.00000 -0.00000 -0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23793 0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08918 0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23760 D65 -2.23445 0.00000 0.00000 0.00000 0.00000 -2.23445 D66 0.92455 -0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14731 0.00000 0.00000 0.00000 0.00000 -0.14731 D68 3.01169 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00001 0.00001 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00001 -0.00001 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95825 0.00000 0.00000 0.00005 0.00005 -2.95819 D90 0.18620 0.00000 0.00000 0.00005 0.00005 0.18626 D91 0.20051 0.00000 0.00000 0.00005 0.00005 0.20056 D92 -2.93823 0.00000 0.00000 0.00005 0.00005 -2.93817 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.371141D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666343 2.622486 2 9 0 -3.555397 -0.966400 1.769300 3 9 0 -6.962340 -0.892110 -1.447325 4 8 0 -0.771059 0.250097 -1.225940 5 7 0 -2.107284 1.983597 0.748216 6 7 0 1.548475 -1.080829 0.259657 7 7 0 -1.831396 2.689219 -0.369679 8 7 0 -3.692631 3.487778 0.625262 9 7 0 8.589015 0.983240 -1.724627 10 6 0 -1.492579 -0.226756 -0.115884 11 6 0 -0.878227 -1.597558 0.293015 12 6 0 -1.353529 0.788754 1.046288 13 6 0 -2.971504 -0.419545 -0.464815 14 6 0 -0.803508 -2.546908 -0.904041 15 6 0 0.481440 -1.427270 0.908642 16 6 0 -3.932298 -0.775418 0.481629 17 6 0 -3.422679 -0.232986 -1.772409 18 6 0 2.645159 -0.978012 1.082927 19 6 0 -5.275447 -0.939928 0.183833 20 6 0 -4.760323 -0.388438 -2.123518 21 6 0 -3.225102 2.461885 1.316266 22 6 0 2.398285 -1.257586 2.404488 23 6 0 -5.667546 -0.739282 -1.133399 24 6 0 3.930253 -0.573914 0.500100 25 6 0 -2.810308 3.580030 -0.396378 26 6 0 5.129169 -0.655888 1.223940 27 6 0 3.962944 -0.088704 -0.816003 28 6 0 6.328592 -0.255248 0.657047 29 6 0 5.157629 0.313159 -1.393410 30 6 0 6.348404 0.233665 -0.657667 31 6 0 7.583532 0.646744 -1.246542 32 1 0 -1.543338 -2.020636 1.053526 33 1 0 -0.298601 1.051323 1.156136 34 1 0 -1.723735 0.385136 1.987494 35 1 0 -0.125570 -2.143529 -1.657491 36 1 0 -1.792203 -2.676846 -1.352153 37 1 0 -0.433345 -3.525594 -0.587618 38 1 0 -0.968633 1.203497 -1.299708 39 1 0 -2.689898 0.035158 -2.525503 40 1 0 -5.988763 -1.212159 0.953037 41 1 0 -5.102127 -0.241736 -3.142307 42 1 0 -3.647402 2.040630 2.217572 43 1 0 3.080206 -1.234544 3.243036 44 1 0 -2.879186 4.322339 -1.179271 45 1 0 5.130937 -1.048457 2.236090 46 1 0 3.033754 -0.030986 -1.373106 47 1 0 7.253819 -0.322684 1.220347 48 1 0 5.177835 0.690860 -2.410762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559715 4.266599 6.299651 0.000000 5 N 4.998821 3.441239 6.054887 2.947509 0.000000 6 N 2.562494 5.323685 8.682360 3.059183 4.795202 7 N 5.880290 4.572850 6.349317 2.794067 1.350446 8 N 7.090418 4.600800 5.845514 4.737627 2.188837 9 N 9.348663 12.786530 15.666476 9.401976 11.023904 10 C 3.819916 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121701 6.367328 2.394273 3.813458 12 C 3.595661 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149415 6.400369 2.815655 4.995524 15 C 1.750866 4.153214 7.826035 2.989775 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318721 17 C 6.226161 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238440 9.935471 4.302286 5.609712 19 C 6.538954 2.339440 2.347033 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138550 4.572966 21 C 5.876638 3.473827 5.731812 4.168591 1.341998 22 C 1.713969 5.994546 10.128738 5.049541 5.792120 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602622 11.069882 5.075485 6.561576 25 C 7.021417 5.090711 6.192244 3.991887 2.086369 26 C 4.708572 8.707210 12.385315 6.452551 7.717476 27 C 4.964607 7.998724 10.972960 4.763782 6.602187 28 C 6.082429 9.971764 13.471557 7.362476 8.728387 29 C 6.284085 9.357180 12.179870 5.931388 7.756022 30 C 6.762600 10.267209 13.381585 7.142125 8.748567 31 C 8.187965 11.652179 14.628423 8.364027 9.983894 32 H 2.799622 2.381622 6.073994 3.308868 4.055260 33 H 3.260596 3.879935 7.413525 2.557238 2.075300 34 H 3.274414 2.286753 6.393146 3.354398 2.058640 35 H 4.394226 4.989212 6.953534 2.516414 5.171826 36 H 4.824112 3.972146 5.470343 3.102525 5.121577 37 H 3.893252 4.674584 7.092398 3.844132 5.910813 38 H 5.154298 4.562742 6.351211 0.976446 2.469631 39 H 6.420030 4.494167 4.502894 2.327446 3.853970 40 H 6.955485 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599296 4.761566 5.390488 42 H 5.764210 3.041651 5.746411 4.830853 2.129372 43 H 2.451574 6.802575 11.089160 6.083433 6.594741 44 H 7.967115 6.092790 6.628309 4.585797 3.127419 45 H 4.443004 8.699254 12.642758 6.964586 7.987426 46 H 4.885010 7.359797 10.033390 3.818018 5.915134 47 H 6.789381 10.842272 14.475493 8.408987 9.652569 48 H 7.107213 9.822869 12.280792 6.081728 8.045077 6 7 8 9 10 6 N 0.000000 7 N 5.102240 0.000000 8 N 6.962401 2.256502 0.000000 9 N 7.600458 10.645712 12.752784 0.000000 10 C 3.180956 2.946543 4.380330 10.280596 0.000000 11 C 2.481331 4.441188 5.821676 10.017987 1.556832 12 C 3.540587 2.417661 3.596303 10.323273 1.549594 13 C 4.625189 3.312599 4.120130 11.713263 1.531712 14 C 3.005896 5.362753 6.863180 10.067512 2.545410 15 C 1.296058 4.891706 6.454523 8.858748 2.527377 16 C 5.493762 4.140317 4.272343 12.835253 2.571047 17 C 5.436957 3.610972 4.434613 12.073205 2.543502 18 C 1.375158 5.966421 7.766616 6.859904 4.372917 19 C 6.825798 5.033743 4.722791 14.126716 3.861158 20 C 6.779370 4.596361 4.870401 13.425551 3.838605 21 C 6.037739 2.199207 1.322319 12.288481 3.504495 22 C 2.313810 6.415876 7.923597 7.771488 4.749074 23 C 7.357189 5.201340 4.986102 14.372410 4.327629 24 C 2.446966 6.678409 8.638366 5.392420 5.468735 25 C 6.415059 1.323831 1.353053 11.766568 4.038156 26 C 3.732530 7.885355 9.764862 4.832320 6.769551 27 C 2.823299 6.441307 8.571832 4.834790 5.501995 28 C 4.867137 8.735528 10.697484 3.509378 7.859322 29 C 4.207354 7.452526 9.616670 3.511854 6.793294 30 C 5.060503 8.545279 10.632852 2.592412 7.873152 31 C 6.455622 9.673751 11.778242 1.163095 9.187882 32 H 3.327578 4.928612 5.928364 10.927304 2.141985 33 H 2.959972 2.712983 4.211601 9.343080 2.162661 34 H 3.980180 3.297977 3.919007 10.976811 2.202735 35 H 2.758119 5.284293 7.046028 9.258789 2.814122 36 H 4.037987 5.455405 6.747177 11.013839 2.760630 37 H 3.259197 6.373848 7.828245 10.150140 3.496690 38 H 3.739732 1.953634 4.042724 9.569623 1.929140 39 H 5.192914 3.525427 4.780521 11.346988 2.703412 40 H 7.570204 5.852694 5.241094 14.983366 4.725388 41 H 7.517177 5.193808 5.485483 13.818746 4.710446 42 H 6.369778 3.226828 2.152147 12.899182 3.902477 43 H 3.357138 7.250618 8.661662 7.742300 5.762668 44 H 7.132245 2.102471 2.148144 11.956865 4.873165 45 H 4.091622 8.320717 10.051247 5.636787 7.076577 46 H 2.444205 5.663573 7.849805 5.658016 4.701767 47 H 5.835123 9.702622 11.605969 3.487271 8.848400 48 H 4.841722 7.568935 9.783934 3.491764 7.113572 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482001 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371763 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874843 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524885 3.396941 5.990149 5.387963 22 C 3.912727 4.484231 6.145718 4.781234 2.437344 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483935 6.970592 5.317219 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132840 26 C 6.151599 6.644090 8.278204 6.580343 4.721846 27 C 5.190712 5.701136 6.951213 5.363728 4.109383 28 C 7.339793 7.762502 9.368957 7.652160 5.968762 29 C 6.551826 6.969469 8.214740 6.629828 5.495023 30 C 7.515408 7.907677 9.344761 7.677378 6.295498 31 C 8.888672 9.227584 10.637521 8.981045 7.706235 32 H 1.095328 2.815804 2.628404 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051480 35 H 2.160799 4.173319 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774832 3.728331 39 H 3.727192 3.887349 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667201 6.473931 41 H 5.610795 5.714737 3.426387 5.366729 6.999421 42 H 4.960712 2.863731 3.701959 6.235199 5.548601 43 H 4.950111 5.345788 7.143920 5.831276 3.498589 44 H 6.420019 4.446006 4.796294 7.181277 6.979340 45 H 6.339330 6.843923 8.563877 6.879202 4.850097 46 H 4.531412 5.076780 6.085975 4.612425 3.697334 47 H 8.283442 8.680555 10.363705 8.624426 6.868944 48 H 7.015921 7.390501 8.451712 6.966334 6.128706 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971563 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417145 4.103813 6.807885 4.130212 4.723702 22 C 6.633714 7.237396 1.373183 7.994897 8.514924 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865155 7.703645 1.467805 9.218401 9.079861 25 C 4.582541 4.099701 7.261282 5.181078 4.747031 26 C 9.092607 9.071442 2.508775 10.460332 10.444092 27 C 8.030583 7.448688 2.476563 9.331244 8.825804 28 C 10.275564 10.049380 3.777756 11.633849 11.432992 29 C 9.344921 8.606021 3.756578 10.625771 9.969507 30 C 10.392742 9.845531 4.267535 11.713213 11.222279 31 C 11.731303 11.053829 5.696823 13.035216 12.418190 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576210 5.447885 5.721539 34 H 2.914149 4.171972 4.665152 4.198053 5.169110 35 H 4.575887 3.812389 4.067587 5.600033 4.977797 36 H 3.399734 2.967746 5.339086 4.184391 3.826428 37 H 4.577055 4.602294 4.331060 5.543172 5.560888 38 H 3.984041 2.882581 4.847207 5.034264 4.194024 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320360 4.597802 7.070781 3.958580 5.097453 43 H 7.550588 8.273169 2.218366 8.902947 9.538852 44 H 5.463951 4.625818 7.983085 5.940671 5.159622 45 H 9.235525 9.481425 2.741139 10.607374 10.829535 46 H 7.247075 6.471922 2.660820 8.502532 7.838273 47 H 11.219621 11.088383 4.657047 12.587210 12.470981 48 H 9.670079 8.673513 4.626602 10.893232 10.000719 21 22 23 24 25 21 C 0.000000 22 C 6.829435 0.000000 23 C 4.713158 8.822863 0.000000 24 C 7.815454 2.537918 9.737218 0.000000 25 C 2.086972 7.640473 5.231010 7.968318 0.000000 26 C 8.917560 3.035368 11.051383 1.402877 9.143507 27 C 7.919601 3.766431 9.657656 1.403077 7.714444 28 C 9.954419 4.416508 12.138670 2.424502 9.966873 29 C 9.068051 4.950278 10.879322 2.424609 8.669172 30 C 10.025637 5.215751 12.064659 2.800011 9.754406 31 C 11.255634 6.621426 13.323849 4.229327 10.833230 32 H 4.794826 4.236005 4.840826 5.688540 5.922406 33 H 3.252651 3.763328 6.105228 4.577661 3.887587 34 H 2.649064 4.456845 5.153439 5.924500 4.131686 35 H 6.297632 4.863581 5.741087 4.854749 6.446499 36 H 5.964916 5.804037 4.338236 6.371787 6.410814 37 H 6.875216 4.702625 5.954685 5.379269 7.495093 38 H 3.676754 5.578004 5.087420 5.513400 3.139376 39 H 4.575438 7.201778 3.376996 7.304221 4.136881 40 H 4.611763 8.511836 2.163332 9.949844 5.906654 41 H 5.541810 9.383766 2.145451 9.744812 5.234353 42 H 1.080808 6.889376 4.799781 8.197952 3.146937 43 H 7.558634 1.081069 9.793959 2.946644 8.433482 44 H 3.131877 8.475293 5.779020 8.553481 1.081059 45 H 9.109993 2.745812 11.316196 2.163445 9.561180 46 H 7.253993 4.022261 8.733370 2.146481 6.938768 47 H 10.843008 5.084529 13.140599 3.409980 10.914744 48 H 9.361443 5.891432 11.013594 3.410165 8.730148 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127531 8.077195 7.505801 8.383892 33 H 5.690329 4.832159 6.773175 6.067579 6.938380 34 H 6.973452 6.357864 8.186584 7.667389 8.495837 35 H 6.174788 4.652564 7.111885 5.832431 6.968719 36 H 7.656757 6.333060 8.709096 7.565845 8.673112 37 H 6.516020 5.584955 7.613681 6.829664 7.754292 38 H 6.856332 5.120957 7.694564 6.191330 7.408901 39 H 8.699062 6.870082 9.567974 7.933637 9.231420 40 H 11.135136 10.169962 12.358015 11.492366 12.525592 41 H 11.131714 9.360054 12.045606 10.422531 11.726640 42 H 9.235081 8.464869 10.355035 9.672224 10.556906 43 H 2.934253 4.309058 4.265955 5.311093 5.296437 44 H 9.730977 8.148865 10.445551 8.983862 10.106321 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250125 3.316147 0.000000 34 H 9.856604 2.587001 1.779317 0.000000 35 H 8.208822 3.061827 4.260694 4.715315 0.000000 36 H 9.947956 2.505960 4.735146 4.531408 1.776324 37 H 9.061617 2.488038 4.899694 4.856965 1.774671 38 H 8.570433 4.032745 2.550151 3.470676 3.470064 39 H 10.370783 4.283729 4.506146 4.628509 3.475040 40 H 13.874468 4.519462 6.127197 4.670323 6.485318 41 H 12.857265 5.782255 6.574380 6.174249 5.530607 42 H 11.835408 4.719743 3.649637 2.548351 6.702731 43 H 6.631403 5.175815 4.582213 5.222796 5.926080 44 H 11.089770 6.855888 4.776305 5.183149 7.044043 45 H 4.584501 6.847594 5.920748 7.007391 6.632498 46 H 4.601719 5.549506 4.321232 5.839562 3.811173 47 H 2.670963 8.961074 7.676657 9.038031 8.127288 48 H 2.672963 8.032911 6.545536 8.189615 6.060304 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088296 4.639654 2.414610 0.000000 40 H 5.007028 6.211946 6.009323 4.953640 0.000000 41 H 4.482188 6.253614 4.750752 2.505188 4.301126 42 H 6.199942 7.012995 4.499762 5.237890 4.202577 43 H 6.851013 5.680481 6.555430 8.257257 9.353652 44 H 7.085197 8.241495 3.659494 4.497565 6.696781 45 H 7.965991 6.713477 7.401211 9.220220 11.194676 46 H 5.503715 4.984982 4.189085 5.838885 9.392120 47 H 9.694863 8.521729 8.734335 10.631884 13.275112 48 H 7.813036 7.251736 6.267081 7.895843 11.816494 41 42 43 44 45 41 H 0.000000 42 H 6.004475 0.000000 43 H 10.426354 7.552421 0.000000 44 H 5.442955 4.163520 9.270928 0.000000 45 H 11.588510 9.306022 2.292175 10.230944 0.000000 46 H 8.328688 7.862723 4.770689 7.345194 4.296478 47 H 13.103767 11.198943 4.726712 11.402289 2.462744 48 H 10.348068 10.056250 6.330297 8.922993 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4994948605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4451464506 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2245 2093. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 809 242. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000362 -0.000000956 -0.000000608 2 9 0.000000184 -0.000000205 0.000000240 3 9 -0.000000343 0.000000887 0.000000772 4 8 -0.000000161 0.000000449 0.000000256 5 7 0.000000053 0.000000183 0.000000692 6 7 -0.000000200 -0.000000264 -0.000000546 7 7 0.000000175 0.000000226 0.000001240 8 7 0.000000223 0.000000238 0.000001766 9 7 -0.000000207 -0.000000207 -0.000000921 10 6 -0.000000116 0.000000092 0.000000142 11 6 -0.000000142 0.000000059 -0.000000239 12 6 0.000000206 -0.000000115 0.000000472 13 6 -0.000000205 0.000000320 0.000000206 14 6 -0.000000276 0.000000283 -0.000000569 15 6 0.000000120 -0.000000152 -0.000000446 16 6 0.000000165 0.000000193 0.000000245 17 6 -0.000000137 0.000000694 0.000000677 18 6 0.000000074 -0.000000606 -0.000000685 19 6 0.000000022 0.000000319 0.000000651 20 6 -0.000000229 0.000000927 0.000000568 21 6 0.000000590 -0.000000444 0.000001202 22 6 0.000000217 -0.000000688 -0.000000483 23 6 -0.000000246 0.000000714 0.000000583 24 6 0.000000165 -0.000000450 -0.000000652 25 6 0.000000418 0.000000104 0.000001000 26 6 0.000000074 -0.000000722 -0.000000850 27 6 -0.000000207 -0.000000153 -0.000000576 28 6 0.000000049 -0.000000716 -0.000000757 29 6 -0.000000249 -0.000000023 -0.000000769 30 6 -0.000000081 -0.000000305 -0.000000828 31 6 0.000000132 -0.000000211 -0.000001069 32 1 0.000000050 -0.000000167 -0.000000327 33 1 0.000000221 -0.000000321 0.000000343 34 1 0.000000360 -0.000000383 0.000000320 35 1 -0.000000418 0.000000406 -0.000000505 36 1 -0.000000353 0.000000486 -0.000000414 37 1 -0.000000345 0.000000179 -0.000000850 38 1 -0.000000067 0.000000337 0.000000444 39 1 -0.000000406 0.000000843 0.000000433 40 1 0.000000018 0.000000182 0.000000555 41 1 -0.000000486 0.000001201 0.000000670 42 1 0.000000490 -0.000000266 0.000001013 43 1 0.000000362 -0.000001086 -0.000000753 44 1 0.000000144 0.000000592 0.000001522 45 1 0.000000254 -0.000000931 -0.000001036 46 1 -0.000000196 0.000000089 -0.000000433 47 1 0.000000203 -0.000000849 -0.000001111 48 1 -0.000000262 0.000000215 -0.000000584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001766 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000064 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= 1.64D-11 DEPred=-1.37D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-7.44684656D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 -0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 -0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17762 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 -0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09659 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 0.00000 -0.00000 -0.00000 2.07269 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 0.00000 0.00000 -0.00000 -0.00000 2.11032 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D1 0.00526 0.00000 0.00000 0.00001 0.00001 0.00527 D2 -3.12072 0.00000 0.00000 0.00001 0.00001 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00001 -0.00001 -0.00481 D4 3.12487 -0.00000 0.00000 0.00001 0.00001 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00001 -0.00001 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05959 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00001 0.00001 1.93618 D14 -2.27057 0.00000 0.00000 0.00001 0.00001 -2.27056 D15 -0.20050 0.00000 0.00000 0.00001 0.00001 -0.20049 D16 -0.02250 -0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 -0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00000 -0.00000 1.88657 D64 -1.23760 -0.00000 0.00000 -0.00001 -0.00001 -1.23761 D65 -2.23445 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92455 -0.00000 0.00000 -0.00001 -0.00001 0.92454 D67 -0.14731 -0.00000 0.00000 -0.00001 -0.00001 -0.14732 D68 3.01169 -0.00000 0.00000 -0.00001 -0.00001 3.01168 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 -0.00001 -0.00001 -3.12477 D87 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95819 -0.00000 0.00000 -0.00008 -0.00008 -2.95828 D90 0.18626 -0.00000 0.00000 -0.00008 -0.00008 0.18617 D91 0.20056 -0.00000 0.00000 -0.00009 -0.00009 0.20047 D92 -2.93817 -0.00000 0.00000 -0.00009 -0.00009 -2.93826 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13129 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00001 0.00001 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000349 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.671883D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666353 2.622476 2 9 0 -3.555400 -0.966420 1.769288 3 9 0 -6.962336 -0.892103 -1.447343 4 8 0 -0.771058 0.250117 -1.225931 5 7 0 -2.107292 1.983592 0.748241 6 7 0 1.548477 -1.080827 0.259652 7 7 0 -1.831409 2.689225 -0.369648 8 7 0 -3.692640 3.487775 0.625310 9 7 0 8.589023 0.983208 -1.724642 10 6 0 -1.492580 -0.226750 -0.115882 11 6 0 -0.878225 -1.597555 0.293004 12 6 0 -1.353535 0.788748 1.046301 13 6 0 -2.971504 -0.419539 -0.464819 14 6 0 -0.803504 -2.546893 -0.904061 15 6 0 0.481441 -1.427270 0.908633 16 6 0 -3.932299 -0.775425 0.481619 17 6 0 -3.422676 -0.232967 -1.772412 18 6 0 2.645160 -0.978010 1.082924 19 6 0 -5.275447 -0.939935 0.183818 20 6 0 -4.760319 -0.388418 -2.123525 21 6 0 -3.225108 2.461875 1.316301 22 6 0 2.398282 -1.257587 2.404483 23 6 0 -5.667544 -0.739275 -1.133412 24 6 0 3.930255 -0.573915 0.500097 25 6 0 -2.810323 3.580035 -0.396335 26 6 0 5.129157 -0.655795 1.223971 27 6 0 3.962962 -0.088803 -0.816042 28 6 0 6.328582 -0.255163 0.657075 29 6 0 5.157649 0.313052 -1.393452 30 6 0 6.348409 0.233649 -0.657677 31 6 0 7.583539 0.646718 -1.246555 32 1 0 -1.543336 -2.020641 1.053510 33 1 0 -0.298607 1.051318 1.156154 34 1 0 -1.723741 0.385118 1.987502 35 1 0 -0.125566 -2.143507 -1.657507 36 1 0 -1.792199 -2.676828 -1.352176 37 1 0 -0.433340 -3.525582 -0.587646 38 1 0 -0.968637 1.203516 -1.299692 39 1 0 -2.689894 0.035188 -2.525501 40 1 0 -5.988765 -1.212175 0.953017 41 1 0 -5.102121 -0.241705 -3.142313 42 1 0 -3.647404 2.040612 2.217606 43 1 0 3.080201 -1.234554 3.243034 44 1 0 -2.879203 4.322352 -1.179221 45 1 0 5.130916 -1.048279 2.236154 46 1 0 3.033783 -0.031153 -1.373169 47 1 0 7.253797 -0.322525 1.220403 48 1 0 5.177866 0.690675 -2.410833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559710 4.266598 6.299652 0.000000 5 N 4.998816 3.441239 6.054887 2.947510 0.000000 6 N 2.562493 5.323688 8.682361 3.059185 4.795210 7 N 5.880286 4.572847 6.349311 2.794067 1.350446 8 N 7.090412 4.600802 5.845523 4.737633 2.188836 9 N 9.348667 12.786540 15.666476 9.401982 11.023933 10 C 3.819913 2.890710 5.668661 1.407197 2.451570 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595657 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373025 4.137078 2.422745 2.827263 14 C 3.952127 4.149412 6.400367 2.815656 4.995524 15 C 1.750865 4.153215 7.826036 2.989773 4.285003 16 C 5.223334 1.355221 3.593833 3.736430 3.318721 17 C 6.226159 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238443 9.935472 4.302284 5.609715 19 C 6.538955 2.339440 2.347034 4.867560 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572966 21 C 5.876632 3.473831 5.731821 4.168595 1.341998 22 C 1.713969 5.994546 10.128737 5.049535 5.792114 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602627 11.069883 5.075485 6.561585 25 C 7.021412 5.090709 6.192241 3.991890 2.086369 26 C 4.708572 8.707203 12.385313 6.452537 7.717440 27 C 4.964611 7.998744 10.972966 4.763803 6.602257 28 C 6.082430 9.971760 13.471554 7.362466 8.728362 29 C 6.284090 9.357200 12.179874 5.931407 7.756090 30 C 6.762603 10.267218 13.381586 7.142129 8.748589 31 C 8.187969 11.652188 14.628424 8.364031 9.983920 32 H 2.799622 2.381621 6.073996 3.308868 4.055258 33 H 3.260590 3.879935 7.413525 2.557237 2.075300 34 H 3.274410 2.286755 6.393147 3.354397 2.058640 35 H 4.394227 4.989210 6.953532 2.516417 5.171829 36 H 4.824113 3.972142 5.470340 3.102527 5.121577 37 H 3.893254 4.674580 7.092396 3.844133 5.910813 38 H 5.154295 4.562741 6.351208 0.976446 2.469633 39 H 6.420028 4.494167 4.502894 2.327447 3.853971 40 H 6.955488 2.578364 2.609984 5.840426 5.031967 41 H 8.335921 5.200133 2.599297 4.761566 5.390488 42 H 5.764202 3.041660 5.746428 4.830857 2.129372 43 H 2.451572 6.802574 11.089159 6.083428 6.594736 44 H 7.967111 6.092787 6.628303 4.585799 3.127419 45 H 4.443003 8.699238 12.642756 6.964564 7.987351 46 H 4.885015 7.359829 10.033401 3.818063 5.915254 47 H 6.789381 10.842260 14.475487 8.408970 9.652518 48 H 7.107218 9.822897 12.280799 6.081758 8.045180 6 7 8 9 10 6 N 0.000000 7 N 5.102249 0.000000 8 N 6.962409 2.256502 0.000000 9 N 7.600457 10.645746 12.752818 0.000000 10 C 3.180959 2.946542 4.380334 10.280604 0.000000 11 C 2.481331 4.441187 5.821678 10.017985 1.556831 12 C 3.540594 2.417661 3.596302 10.323295 1.549594 13 C 4.625191 3.312595 4.120136 11.713268 1.531712 14 C 3.005893 5.362753 6.863185 10.067499 2.545411 15 C 1.296058 4.891708 6.454525 8.858749 2.527378 16 C 5.493765 4.140313 4.272348 12.835260 2.571047 17 C 5.436958 3.610967 4.434622 12.073205 2.543502 18 C 1.375158 5.966426 7.766618 6.859906 4.372918 19 C 6.825800 5.033738 4.722797 14.126721 3.861158 20 C 6.779371 4.596355 4.870411 13.425550 3.838605 21 C 6.037745 2.199207 1.322319 12.288511 3.504499 22 C 2.313810 6.415872 7.923589 7.771494 4.749071 23 C 7.357190 5.201334 4.986111 14.372411 4.327629 24 C 2.446966 6.678421 8.638376 5.392422 5.468738 25 C 6.415068 1.323830 1.353053 11.766605 4.038157 26 C 3.732537 7.885319 9.764818 4.832321 6.769541 27 C 2.823290 6.441385 8.571910 4.834791 5.502017 28 C 4.867141 8.735503 10.697451 3.509378 7.859315 29 C 4.207347 7.452603 9.616749 3.511855 6.793313 30 C 5.060503 8.545305 10.632876 2.592413 7.873158 31 C 6.455621 9.673782 11.778272 1.163095 9.187889 32 H 3.327577 4.928610 5.928365 10.927303 2.141985 33 H 2.959980 2.712985 4.211600 9.343105 2.162661 34 H 3.980186 3.297977 3.919006 10.976832 2.202735 35 H 2.758116 5.284295 7.046035 9.258775 2.814124 36 H 4.037985 5.455403 6.747182 11.013826 2.760630 37 H 3.259193 6.373848 7.828248 10.150123 3.496690 38 H 3.739738 1.953635 4.042730 9.569639 1.929140 39 H 5.192914 3.525424 4.780530 11.346986 2.703412 40 H 7.570206 5.852689 5.241099 14.983373 4.725388 41 H 7.517177 5.193802 5.485494 13.818742 4.710446 42 H 6.369784 3.226828 2.152147 12.899208 3.902481 43 H 3.357139 7.250615 8.661654 7.742312 5.762665 44 H 7.132254 2.102471 2.148145 11.956906 4.873165 45 H 4.091636 8.320643 10.051156 5.636785 7.076558 46 H 2.444187 5.663709 7.849938 5.658017 4.701806 47 H 5.835130 9.702570 11.605904 3.487270 8.848386 48 H 4.841712 7.569054 9.784059 3.491765 7.113601 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529638 3.902941 3.069005 0.000000 15 C 1.502228 2.880422 3.850289 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853254 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663612 4.371766 5.852718 4.278175 2.216730 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799372 2.524884 3.396948 5.990153 5.387964 22 C 3.912726 4.484226 6.145716 4.781236 2.437343 23 C 5.070392 5.069189 2.796047 5.194128 6.515620 24 C 4.920591 5.483943 6.970594 5.317216 3.576232 25 C 5.569167 3.463338 4.003406 6.467175 6.132842 26 C 6.151606 6.644063 8.278197 6.580368 4.721851 27 C 5.190704 5.701189 6.951227 5.363689 4.109378 28 C 7.339798 7.762484 9.368952 7.652177 5.968766 29 C 6.551819 6.969519 8.214753 6.629791 5.495019 30 C 7.515408 7.907694 9.344765 7.677368 6.295498 31 C 8.888671 9.227604 10.637526 8.981033 7.706235 32 H 1.095328 2.815802 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454758 4.176904 2.610200 34 H 2.741754 1.088957 2.866751 4.219557 3.051482 35 H 2.160799 4.173321 3.534676 1.090872 2.732494 36 H 2.169515 4.237374 2.696946 1.093255 3.441233 37 H 2.165815 4.704252 4.013086 1.093147 2.734700 38 H 3.223484 2.413269 2.709759 3.774832 3.728332 39 H 3.727192 3.887349 2.128965 3.585342 4.897900 40 H 5.167373 5.049530 3.426718 5.667199 6.473932 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960715 2.863730 3.701970 6.235204 5.548601 43 H 4.950110 5.345784 7.143917 5.831277 3.498589 44 H 6.420019 4.446006 4.796292 7.181279 6.979342 45 H 6.339346 6.843867 8.563864 6.879254 4.850109 46 H 4.531396 5.076872 6.086001 4.612351 3.697324 47 H 8.283451 8.680519 10.363695 8.624457 6.868949 48 H 7.015909 7.390575 8.451732 6.966276 6.128699 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747345 0.000000 19 C 1.385567 2.785569 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417151 4.103822 6.807887 4.130220 4.723711 22 C 6.633713 7.237393 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387978 24 C 7.865158 7.703645 1.467805 9.218403 9.079861 25 C 4.582539 4.099701 7.261286 5.181075 4.747029 26 C 9.092601 9.071436 2.508777 10.460327 10.444087 27 C 8.030599 7.448696 2.476563 9.331256 8.825809 28 C 10.275560 10.049374 3.777758 11.633846 11.432988 29 C 9.344936 8.606028 3.756578 10.625782 9.969511 30 C 10.392747 9.845531 4.267537 11.713217 11.222278 31 C 11.731309 11.053830 5.696825 13.035220 12.418189 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576213 5.447886 5.721538 34 H 2.914150 4.171973 4.665156 4.198054 5.169111 35 H 4.575886 3.812388 4.067587 5.600031 4.977796 36 H 3.399731 2.967746 5.339086 4.184387 3.826427 37 H 4.577052 4.602294 4.331060 5.543169 5.560887 38 H 3.984039 2.882578 4.847210 5.034262 4.194020 39 H 3.353123 1.084445 6.519977 3.869930 2.151205 40 H 2.154534 3.869318 8.638076 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084566 42 H 3.320373 4.597815 7.070780 3.958595 5.097468 43 H 7.550587 8.273166 2.218367 8.902947 9.538850 44 H 5.463948 4.625815 7.983090 5.940666 5.159618 45 H 9.235513 9.481417 2.741142 10.607366 10.829531 46 H 7.247101 6.471938 2.660819 8.502552 7.838284 47 H 11.219611 11.088374 4.657048 12.587202 12.470973 48 H 9.670100 8.673525 4.626602 10.893248 10.000726 21 22 23 24 25 21 C 0.000000 22 C 6.829426 0.000000 23 C 4.713168 8.822863 0.000000 24 C 7.815461 2.537920 9.737219 0.000000 25 C 2.086972 7.640467 5.231007 7.968330 0.000000 26 C 8.917519 3.035365 11.051379 1.402877 9.143467 27 C 7.919671 3.766439 9.657664 1.403077 7.714526 28 C 9.954389 4.416508 12.138667 2.424503 9.966844 29 C 9.068121 4.950285 10.879329 2.424610 8.669255 30 C 10.025658 5.215757 12.064661 2.800012 9.754433 31 C 11.255660 6.621431 13.323850 4.229329 10.833263 32 H 4.794827 4.236005 4.840828 5.688540 5.922404 33 H 3.252649 3.763321 6.105228 4.577671 3.887588 34 H 2.649062 4.456841 5.153440 5.924508 4.131686 35 H 6.297638 4.863582 5.741085 4.854746 6.446503 36 H 5.964920 5.804039 4.338233 6.371785 6.410815 37 H 6.875218 4.702630 5.954683 5.379265 7.495094 38 H 3.676759 5.578001 5.087417 5.513406 3.139379 39 H 4.575447 7.201774 3.376996 7.304220 4.136882 40 H 4.611770 8.511837 2.163332 9.949848 5.906651 41 H 5.541820 9.383764 2.145451 9.744811 5.234351 42 H 1.080808 6.889366 4.799798 8.197957 3.146937 43 H 7.558625 1.081069 9.793958 2.946649 8.433478 44 H 3.131877 8.475288 5.779014 8.553494 1.081059 45 H 9.109909 2.745802 11.316191 2.163446 9.561096 46 H 7.254113 4.022270 8.733384 2.146480 6.938908 47 H 10.842949 5.084527 13.140592 3.409980 10.914684 48 H 9.361552 5.891442 11.013604 3.410166 8.730279 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412113 2.412346 1.402820 1.401992 0.000000 31 C 3.718069 3.719531 2.451962 2.453132 1.429318 32 H 6.812784 6.127523 8.077200 7.505794 8.383891 33 H 5.690295 4.832226 6.773153 6.067640 6.938400 34 H 6.973428 6.357912 8.186568 7.667436 8.495854 35 H 6.174813 4.652519 7.111902 5.832389 6.968707 36 H 7.656780 6.333024 8.709111 7.565809 8.673102 37 H 6.516058 5.584898 7.613708 6.829611 7.754279 38 H 6.856312 5.121003 7.694549 6.191372 7.408913 39 H 8.699055 6.870089 9.567967 7.933642 9.231418 40 H 11.135132 10.169975 12.358012 11.492379 12.525598 41 H 11.131710 9.360056 12.045600 10.422531 11.726637 42 H 9.235039 8.464933 10.355005 9.672288 10.556924 43 H 2.934246 4.309073 4.265955 5.311109 5.296447 44 H 9.730936 8.148951 10.445522 8.983951 10.106351 45 H 1.085615 3.405967 2.134696 3.876593 3.391148 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250149 3.316145 0.000000 34 H 9.856624 2.586999 1.779316 0.000000 35 H 8.208809 3.061826 4.260697 4.715315 0.000000 36 H 9.947944 2.505960 4.735146 4.531407 1.776323 37 H 9.061601 2.488037 4.899694 4.856964 1.774671 38 H 8.570447 4.032744 2.550154 3.470677 3.470066 39 H 10.370782 4.283730 4.506146 4.628509 3.475040 40 H 13.874475 4.519464 6.127198 4.670325 6.485316 41 H 12.857262 5.782257 6.574380 6.174250 5.530606 42 H 11.835431 4.719745 3.649633 2.548349 6.702737 43 H 6.631414 5.175813 4.582208 5.222792 5.926081 44 H 11.089806 6.855887 4.776307 5.183149 7.044048 45 H 4.584500 6.847610 5.920678 7.007337 6.632549 46 H 4.601720 5.549491 4.321347 5.839642 3.811085 47 H 2.670963 8.961083 7.676613 9.037997 8.127320 48 H 2.672964 8.032899 6.545626 8.189682 6.060237 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812267 0.000000 39 H 3.088297 4.639655 2.414606 0.000000 40 H 5.007024 6.211943 6.009321 4.953640 0.000000 41 H 4.482187 6.253613 4.750748 2.505188 4.301125 42 H 6.199949 7.012998 4.499767 5.237901 4.202592 43 H 6.851013 5.680483 6.555428 8.257254 9.353652 44 H 7.085197 8.241496 3.659496 4.497564 6.696775 45 H 7.966040 6.713555 7.401171 9.220213 11.194668 46 H 5.503647 4.984879 4.189173 5.838899 9.392141 47 H 9.694893 8.521777 8.734306 10.631874 13.275105 48 H 7.812979 7.251653 6.267148 7.895851 11.816513 41 42 43 44 45 41 H 0.000000 42 H 6.004490 0.000000 43 H 10.426351 7.552409 0.000000 44 H 5.442951 4.163520 9.270924 0.000000 45 H 11.588507 9.305938 2.292147 10.230858 0.000000 46 H 8.328693 7.862832 4.770708 7.345340 4.296478 47 H 13.103760 11.198884 4.726705 11.402227 2.462741 48 H 10.348069 10.056349 6.330317 8.923134 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864513 0.0631487 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4988455756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4444972261 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2295 1673. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000096 -0.000000448 -0.000000401 2 9 0.000000194 -0.000000219 0.000000313 3 9 -0.000000196 0.000000900 0.000000782 4 8 -0.000000162 0.000000290 0.000000096 5 7 0.000000607 -0.000000302 0.000000935 6 7 0.000000169 -0.000000121 -0.000000364 7 7 0.000000024 0.000000124 0.000000780 8 7 0.000000367 -0.000000007 0.000001029 9 7 -0.000000163 -0.000000238 -0.000001001 10 6 0.000000053 0.000000223 0.000000261 11 6 0.000000081 -0.000000165 -0.000000337 12 6 0.000000209 -0.000000249 0.000000327 13 6 0.000000066 0.000000351 0.000000486 14 6 -0.000000383 0.000000300 -0.000000500 15 6 -0.000000050 -0.000000494 -0.000000451 16 6 -0.000000131 0.000000128 0.000000566 17 6 -0.000000403 0.000000743 0.000000148 18 6 0.000000156 -0.000000327 -0.000000551 19 6 -0.000000142 0.000000355 0.000000354 20 6 -0.000000467 0.000000883 0.000000611 21 6 0.000000288 0.000000173 0.000001044 22 6 0.000000325 -0.000001048 -0.000000925 23 6 -0.000000093 0.000000714 0.000000749 24 6 -0.000000140 -0.000000416 -0.000000778 25 6 0.000000168 0.000000595 0.000001787 26 6 0.000000154 -0.000000723 -0.000000964 27 6 -0.000000014 -0.000000049 -0.000000537 28 6 0.000000115 -0.000000652 -0.000001077 29 6 -0.000000211 -0.000000066 -0.000000549 30 6 -0.000000152 -0.000000371 -0.000000827 31 6 -0.000000158 -0.000000206 -0.000000817 32 1 -0.000000038 -0.000000192 -0.000000251 33 1 0.000000286 -0.000000263 0.000000316 34 1 0.000000293 -0.000000446 0.000000422 35 1 -0.000000346 0.000000468 -0.000000568 36 1 -0.000000421 0.000000466 -0.000000450 37 1 -0.000000330 0.000000173 -0.000000861 38 1 -0.000000081 0.000000453 0.000000525 39 1 -0.000000277 0.000000873 0.000000378 40 1 0.000000121 0.000000198 0.000000569 41 1 -0.000000429 0.000001200 0.000000705 42 1 0.000000443 -0.000000367 0.000001183 43 1 0.000000428 -0.000001111 -0.000000766 44 1 0.000000160 0.000000436 0.000001638 45 1 0.000000269 -0.000001069 -0.000000947 46 1 -0.000000154 0.000000158 -0.000000435 47 1 0.000000163 -0.000000915 -0.000001107 48 1 -0.000000288 0.000000259 -0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001787 RMS 0.000000552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000076 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= 9.09D-12 DEPred=-3.67D-11 R=-2.48D-01 Trust test=-2.48D-01 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.13795813D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46264 0.53736 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 -0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 -0.00000 0.00000 2.65922 R6 1.84522 0.00000 0.00000 -0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 -0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 -0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 -0.00000 0.00000 2.44919 R11 2.59867 -0.00000 -0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 -0.00000 0.00000 2.50168 R13 2.49882 0.00000 -0.00000 0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 -0.00000 0.00000 -0.00000 2.55690 R15 2.19793 0.00000 -0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 -0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 -0.00000 0.00000 2.89452 R19 2.89060 -0.00000 -0.00000 0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 -0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 -0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 -0.00000 0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 -0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 -0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 -0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 -0.00000 0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 -0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 0.00000 2.04292 R40 2.65105 0.00000 -0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 -0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 0.00000 2.05023 R47 2.65094 -0.00000 -0.00000 0.00000 -0.00000 2.65094 R48 2.05094 0.00000 -0.00000 0.00000 0.00000 2.05094 R49 2.64938 -0.00000 -0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 -0.00000 0.00000 0.00000 2.05109 R51 2.70102 -0.00000 -0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 -0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 0.00000 1.86160 A3 2.09053 0.00000 -0.00000 0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 -0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 -0.00000 0.00000 2.26842 A6 1.95712 0.00000 -0.00000 0.00000 -0.00000 1.95712 A7 1.78977 0.00000 -0.00000 0.00000 0.00000 1.78977 A8 1.78944 0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 -0.00000 0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 -0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 -0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 -0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 -0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 -0.00000 0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 -0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 -0.00000 0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 -0.00000 0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 -0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 0.00000 1.89956 A34 1.89710 0.00000 -0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17762 0.00000 -0.00000 0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 0.00000 -0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 -0.00000 -0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 -0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 -0.00000 0.00000 -0.00000 2.05467 A44 2.09659 0.00000 0.00000 -0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 0.00000 2.00156 A46 2.07269 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 -0.00000 0.00000 -0.00000 2.20881 A48 2.04918 0.00000 -0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 -0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 -0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 -0.00000 0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 -0.00000 0.00000 -0.00000 2.14068 A56 2.21432 -0.00000 -0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 -0.00000 0.00000 -0.00000 1.92203 A58 2.11032 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 -0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 -0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 -0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 -0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 -0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 -0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 -0.00000 0.00000 -0.00000 2.10797 A70 2.09853 0.00000 -0.00000 0.00000 -0.00000 2.09853 A71 2.07660 0.00000 0.00000 -0.00000 0.00000 2.07661 A72 2.10711 0.00000 -0.00000 0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 -0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 -0.00000 0.00000 2.08983 A78 2.09081 0.00000 -0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 0.00000 2.09392 A82 2.09330 -0.00000 -0.00000 0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 -0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00527 -0.00000 -0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 -0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 -0.00000 0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84285 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 0.00000 -0.00000 0.00000 -0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 -0.00000 -0.00000 -0.00000 -1.01686 D11 1.05959 -0.00000 -0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 -0.00000 -0.00000 -0.00000 3.12965 D13 1.93618 -0.00000 -0.00000 -0.00000 -0.00001 1.93617 D14 -2.27056 -0.00000 -0.00000 -0.00000 -0.00001 -2.27056 D15 -0.20049 -0.00000 -0.00000 -0.00000 -0.00001 -0.20050 D16 -0.02250 0.00000 -0.00000 0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 -0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 -0.00000 0.00000 3.12128 D22 0.00028 0.00000 -0.00000 0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 -0.00000 0.00000 -3.12615 D24 -0.00321 -0.00000 -0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 -0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 -0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 -0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 -0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 -0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 -0.00000 0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 -0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 -0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 -0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 -0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 -0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 -0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 -0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 -0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 -0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 -0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 -0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 -0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 0.00000 0.00000 -0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 0.00000 -0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 -0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 -0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 -0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 -0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 -0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 -0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 -0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 -0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 -0.00000 0.00000 1.88657 D64 -1.23761 0.00000 0.00000 -0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 -0.00000 0.00000 -2.23446 D66 0.92454 0.00000 0.00000 -0.00000 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 -0.00000 0.00000 -0.14732 D68 3.01168 0.00000 0.00000 -0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 -0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 -0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 -0.00000 0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 -0.00000 0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 -0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 -0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 -0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 -0.00000 0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 -0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 -0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 -0.00000 0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 -0.00000 -0.00000 -0.00000 0.00368 D86 -3.12477 -0.00000 0.00000 -0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 -0.00000 -0.00000 -0.00001 3.12872 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95828 0.00000 0.00005 0.00000 0.00005 -2.95823 D90 0.18617 0.00000 0.00005 -0.00000 0.00005 0.18622 D91 0.20047 0.00000 0.00005 -0.00000 0.00005 0.20052 D92 -2.93826 0.00000 0.00005 -0.00000 0.00005 -2.93822 D93 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 -0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 -0.00000 0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00001 0.00000 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00001 0.00000 0.00001 -3.11829 D105 3.13129 -0.00000 -0.00000 0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 -0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 -0.00000 -0.00000 -0.00000 -0.00753 D108 3.13730 0.00000 -0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 -0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 -0.00000 -0.00000 -0.00000 3.12315 D112 -0.01171 -0.00000 -0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 -0.00000 0.00000 0.00140 D114 -3.13818 0.00000 0.00000 -0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 -0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 -0.00000 0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 -0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 -0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 -0.00000 0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.638526D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666345 2.622482 2 9 0 -3.555398 -0.966411 1.769294 3 9 0 -6.962338 -0.892107 -1.447333 4 8 0 -0.771058 0.250107 -1.225936 5 7 0 -2.107288 1.983595 0.748228 6 7 0 1.548476 -1.080828 0.259655 7 7 0 -1.831402 2.689222 -0.369664 8 7 0 -3.692636 3.487776 0.625284 9 7 0 8.589019 0.983224 -1.724634 10 6 0 -1.492579 -0.226753 -0.115883 11 6 0 -0.878226 -1.597556 0.293010 12 6 0 -1.353533 0.788751 1.046295 13 6 0 -2.971504 -0.419543 -0.464817 14 6 0 -0.803506 -2.546901 -0.904050 15 6 0 0.481441 -1.427270 0.908638 16 6 0 -3.932299 -0.775422 0.481624 17 6 0 -3.422678 -0.232977 -1.772410 18 6 0 2.645159 -0.978010 1.082926 19 6 0 -5.275447 -0.939932 0.183825 20 6 0 -4.760321 -0.388428 -2.123521 21 6 0 -3.225106 2.461880 1.316282 22 6 0 2.398284 -1.257585 2.404486 23 6 0 -5.667545 -0.739279 -1.133405 24 6 0 3.930254 -0.573914 0.500098 25 6 0 -2.810315 3.580032 -0.396357 26 6 0 5.129163 -0.655844 1.223955 27 6 0 3.962952 -0.088751 -0.816022 28 6 0 6.328587 -0.255208 0.657060 29 6 0 5.157638 0.313108 -1.393430 30 6 0 6.348407 0.233657 -0.657672 31 6 0 7.583536 0.646731 -1.246549 32 1 0 -1.543337 -2.020638 1.053518 33 1 0 -0.298604 1.051320 1.156145 34 1 0 -1.723739 0.385127 1.987498 35 1 0 -0.125568 -2.143518 -1.657499 36 1 0 -1.792201 -2.676838 -1.352164 37 1 0 -0.433342 -3.525588 -0.587631 38 1 0 -0.968634 1.203506 -1.299700 39 1 0 -2.689896 0.035173 -2.525502 40 1 0 -5.988764 -1.212168 0.953027 41 1 0 -5.102124 -0.241721 -3.142310 42 1 0 -3.647405 2.040620 2.217587 43 1 0 3.080204 -1.234547 3.243035 44 1 0 -2.879193 4.322346 -1.179247 45 1 0 5.130927 -1.048373 2.236120 46 1 0 3.033767 -0.031065 -1.373136 47 1 0 7.253809 -0.322610 1.220373 48 1 0 5.177850 0.690772 -2.410795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559711 4.266599 6.299652 0.000000 5 N 4.998817 3.441240 6.054887 2.947509 0.000000 6 N 2.562493 5.323686 8.682360 3.059184 4.795206 7 N 5.880286 4.572850 6.349315 2.794067 1.350446 8 N 7.090414 4.600802 5.845517 4.737629 2.188837 9 N 9.348665 12.786535 15.666476 9.401979 11.023919 10 C 3.819914 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595657 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373025 4.137077 2.422745 2.827263 14 C 3.952127 4.149413 6.400368 2.815655 4.995524 15 C 1.750866 4.153214 7.826036 2.989774 4.285002 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238441 9.935471 4.302285 5.609713 19 C 6.538954 2.339440 2.347034 4.867560 4.347734 20 C 7.382438 4.115813 2.357923 4.138551 4.572966 21 C 5.876633 3.473829 5.731815 4.168592 1.341998 22 C 1.713969 5.994546 10.128738 5.049537 5.792117 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602625 11.069883 5.075485 6.561581 25 C 7.021412 5.090711 6.192243 3.991888 2.086369 26 C 4.708572 8.707207 12.385314 6.452544 7.717460 27 C 4.964609 7.998734 10.972962 4.763792 6.602220 28 C 6.082430 9.971762 13.471555 7.362471 8.728376 29 C 6.284087 9.357190 12.179872 5.931397 7.756055 30 C 6.762601 10.267214 13.381586 7.142127 8.748578 31 C 8.187967 11.652184 14.628424 8.364029 9.983908 32 H 2.799622 2.381622 6.073995 3.308868 4.055259 33 H 3.260591 3.879935 7.413525 2.557238 2.075300 34 H 3.274411 2.286754 6.393146 3.354398 2.058640 35 H 4.394227 4.989211 6.953533 2.516415 5.171827 36 H 4.824113 3.972144 5.470342 3.102527 5.121577 37 H 3.893255 4.674582 7.092397 3.844133 5.910813 38 H 5.154295 4.562742 6.351210 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599297 4.761566 5.390487 42 H 5.764205 3.041656 5.746417 4.830854 2.129372 43 H 2.451573 6.802575 11.089160 6.083430 6.594738 44 H 7.967111 6.092790 6.628307 4.585798 3.127419 45 H 4.443003 8.699247 12.642757 6.964576 7.987391 46 H 4.885012 7.359812 10.033395 3.818039 5.915191 47 H 6.789381 10.842267 14.475490 8.408979 9.652546 48 H 7.107215 9.822883 12.280795 6.081742 8.045126 6 7 8 9 10 6 N 0.000000 7 N 5.102244 0.000000 8 N 6.962405 2.256502 0.000000 9 N 7.600458 10.645729 12.752802 0.000000 10 C 3.180958 2.946543 4.380332 10.280601 0.000000 11 C 2.481331 4.441188 5.821677 10.017986 1.556832 12 C 3.540591 2.417661 3.596303 10.323285 1.549594 13 C 4.625190 3.312598 4.120133 11.713266 1.531712 14 C 3.005894 5.362753 6.863182 10.067505 2.545410 15 C 1.296058 4.891707 6.454524 8.858749 2.527377 16 C 5.493763 4.140316 4.272345 12.835256 2.571047 17 C 5.436958 3.610970 4.434616 12.073205 2.543502 18 C 1.375158 5.966423 7.766617 6.859905 4.372918 19 C 6.825799 5.033742 4.722793 14.126718 3.861158 20 C 6.779371 4.596359 4.870404 13.425551 3.838605 21 C 6.037742 2.199207 1.322319 12.288497 3.504496 22 C 2.313810 6.415873 7.923593 7.771490 4.749073 23 C 7.357189 5.201338 4.986106 14.372411 4.327629 24 C 2.446966 6.678415 8.638371 5.392421 5.468736 25 C 6.415063 1.323830 1.353053 11.766586 4.038157 26 C 3.732534 7.885338 9.764842 4.832321 6.769547 27 C 2.823295 6.441343 8.571869 4.834791 5.502005 28 C 4.867139 8.735516 10.697470 3.509378 7.859319 29 C 4.207351 7.452563 9.616708 3.511855 6.793303 30 C 5.060503 8.545292 10.632864 2.592413 7.873155 31 C 6.455622 9.673766 11.778257 1.163095 9.187886 32 H 3.327577 4.928611 5.928364 10.927303 2.141985 33 H 2.959976 2.712984 4.211601 9.343093 2.162661 34 H 3.980183 3.297977 3.919007 10.976822 2.202735 35 H 2.758117 5.284294 7.046031 9.258782 2.814123 36 H 4.037986 5.455405 6.747179 11.013833 2.760630 37 H 3.259194 6.373848 7.828246 10.150131 3.496690 38 H 3.739735 1.953634 4.042727 9.569631 1.929140 39 H 5.192914 3.525425 4.780523 11.346987 2.703412 40 H 7.570205 5.852693 5.241097 14.983370 4.725388 41 H 7.517177 5.193805 5.485487 13.818744 4.710446 42 H 6.369782 3.226828 2.152147 12.899196 3.902478 43 H 3.357138 7.250615 8.661658 7.742306 5.762666 44 H 7.132249 2.102471 2.148145 11.956884 4.873165 45 H 4.091628 8.320682 10.051205 5.636786 7.076568 46 H 2.444197 5.663637 7.849868 5.658017 4.701786 47 H 5.835126 9.702597 11.605939 3.487271 8.848394 48 H 4.841717 7.568991 9.783994 3.491765 7.113586 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371764 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396943 5.990151 5.387963 22 C 3.912727 4.484228 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483939 6.970593 5.317217 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132841 26 C 6.151602 6.644078 8.278201 6.580355 4.721848 27 C 5.190708 5.701162 6.951220 5.363709 4.109380 28 C 7.339795 7.762494 9.368955 7.652168 5.968764 29 C 6.551823 6.969494 8.214746 6.629811 5.495021 30 C 7.515408 7.907686 9.344763 7.677373 6.295498 31 C 8.888672 9.227594 10.637524 8.981039 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051481 35 H 2.160799 4.173320 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473931 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960714 2.863730 3.701964 6.235201 5.548601 43 H 4.950110 5.345785 7.143918 5.831277 3.498589 44 H 6.420019 4.446006 4.796294 7.181278 6.979341 45 H 6.339338 6.843897 8.563871 6.879226 4.850103 46 H 4.531405 5.076824 6.085988 4.612390 3.697330 47 H 8.283446 8.680539 10.363701 8.624440 6.868946 48 H 7.015915 7.390537 8.451722 6.966307 6.128703 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417148 4.103816 6.807886 4.130216 4.723705 22 C 6.633713 7.237394 1.373183 7.994897 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387978 24 C 7.865156 7.703645 1.467805 9.218402 9.079861 25 C 4.582541 4.099701 7.261283 5.181078 4.747030 26 C 9.092604 9.071439 2.508776 10.460330 10.444090 27 C 8.030591 7.448692 2.476563 9.331250 8.825807 28 C 10.275562 10.049378 3.777757 11.633848 11.432990 29 C 9.344928 8.606025 3.756578 10.625776 9.969509 30 C 10.392744 9.845531 4.267536 11.713215 11.222278 31 C 11.731306 11.053830 5.696824 13.035218 12.418190 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576212 5.447885 5.721538 34 H 2.914149 4.171972 4.665154 4.198053 5.169110 35 H 4.575886 3.812389 4.067587 5.600031 4.977796 36 H 3.399732 2.967747 5.339086 4.184389 3.826428 37 H 4.577053 4.602295 4.331060 5.543171 5.560888 38 H 3.984040 2.882580 4.847208 5.034264 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084566 42 H 3.320365 4.597806 7.070781 3.958586 5.097458 43 H 7.550588 8.273168 2.218366 8.902947 9.538851 44 H 5.463951 4.625817 7.983086 5.940670 5.159620 45 H 9.235519 9.481421 2.741140 10.607370 10.829533 46 H 7.247087 6.471930 2.660819 8.502542 7.838278 47 H 11.219616 11.088379 4.657048 12.587207 12.470977 48 H 9.670089 8.673519 4.626602 10.893240 10.000722 21 22 23 24 25 21 C 0.000000 22 C 6.829431 0.000000 23 C 4.713162 8.822863 0.000000 24 C 7.815458 2.537919 9.737219 0.000000 25 C 2.086972 7.640469 5.231009 7.968323 0.000000 26 C 8.917541 3.035367 11.051381 1.402877 9.143488 27 C 7.919635 3.766435 9.657660 1.403077 7.714482 28 C 9.954406 4.416508 12.138669 2.424502 9.966860 29 C 9.068085 4.950281 10.879326 2.424609 8.669211 30 C 10.025648 5.215754 12.064660 2.800011 9.754419 31 C 11.255648 6.621428 13.323850 4.229328 10.833246 32 H 4.794827 4.236005 4.840827 5.688540 5.922405 33 H 3.252650 3.763324 6.105228 4.577667 3.887588 34 H 2.649063 4.456843 5.153439 5.924505 4.131686 35 H 6.297635 4.863581 5.741086 4.854748 6.446501 36 H 5.964918 5.804038 4.338235 6.371786 6.410815 37 H 6.875217 4.702628 5.954684 5.379266 7.495093 38 H 3.676756 5.578002 5.087419 5.513402 3.139378 39 H 4.575441 7.201776 3.376996 7.304220 4.136881 40 H 4.611766 8.511837 2.163332 9.949846 5.906654 41 H 5.541813 9.383765 2.145451 9.744812 5.234352 42 H 1.080808 6.889372 4.799787 8.197955 3.146937 43 H 7.558629 1.081069 9.793959 2.946647 8.433479 44 H 3.131877 8.475290 5.779018 8.553487 1.081059 45 H 9.109954 2.745807 11.316194 2.163446 9.561140 46 H 7.254050 4.022265 8.733377 2.146481 6.938834 47 H 10.842981 5.084528 13.140596 3.409980 10.914716 48 H 9.361496 5.891436 11.013599 3.410166 8.730210 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812780 6.127527 8.077197 7.505798 8.383891 33 H 5.690314 4.832191 6.773166 6.067609 6.938391 34 H 6.973442 6.357888 8.186577 7.667412 8.495846 35 H 6.174800 4.652543 7.111893 5.832411 6.968713 36 H 7.656768 6.333043 8.709103 7.565828 8.673107 37 H 6.516037 5.584928 7.613693 6.829639 7.754286 38 H 6.856322 5.120978 7.694556 6.191350 7.408906 39 H 8.699059 6.870085 9.567971 7.933639 9.231419 40 H 11.135134 10.169968 12.358014 11.492372 12.525595 41 H 11.131712 9.360055 12.045603 10.422531 11.726639 42 H 9.235062 8.464900 10.355022 9.672256 10.556916 43 H 2.934249 4.309065 4.265955 5.311100 5.296442 44 H 9.730957 8.148905 10.445537 8.983903 10.106335 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250137 3.316146 0.000000 34 H 9.856615 2.587000 1.779317 0.000000 35 H 8.208816 3.061827 4.260696 4.715315 0.000000 36 H 9.947950 2.505960 4.735146 4.531408 1.776323 37 H 9.061609 2.488038 4.899694 4.856965 1.774671 38 H 8.570440 4.032744 2.550152 3.470676 3.470065 39 H 10.370783 4.283730 4.506146 4.628508 3.475040 40 H 13.874472 4.519463 6.127198 4.670323 6.485316 41 H 12.857264 5.782257 6.574380 6.174249 5.530607 42 H 11.835421 4.719744 3.649635 2.548350 6.702734 43 H 6.631408 5.175814 4.582210 5.222795 5.926081 44 H 11.089787 6.855888 4.776306 5.183149 7.044045 45 H 4.584501 6.847601 5.920716 7.007366 6.632522 46 H 4.601720 5.549499 4.321287 5.839601 3.811131 47 H 2.670963 8.961078 7.676637 9.038016 8.127303 48 H 2.672964 8.032906 6.545580 8.189648 6.060272 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088298 4.639655 2.414608 0.000000 40 H 5.007026 6.211944 6.009323 4.953640 0.000000 41 H 4.482188 6.253614 4.750750 2.505188 4.301126 42 H 6.199945 7.012997 4.499764 5.237894 4.202583 43 H 6.851013 5.680482 6.555428 8.257255 9.353652 44 H 7.085198 8.241496 3.659495 4.497564 6.696780 45 H 7.966014 6.713513 7.401191 9.220216 11.194672 46 H 5.503683 4.984933 4.189126 5.838892 9.392130 47 H 9.694877 8.521751 8.734321 10.631879 13.275109 48 H 7.813009 7.251696 6.267113 7.895847 11.816503 41 42 43 44 45 41 H 0.000000 42 H 6.004480 0.000000 43 H 10.426352 7.552416 0.000000 44 H 5.442953 4.163520 9.270925 0.000000 45 H 11.588509 9.305984 2.292162 10.230903 0.000000 46 H 8.328691 7.862775 4.770698 7.345262 4.296478 47 H 13.103764 11.198917 4.726708 11.402259 2.462743 48 H 10.348069 10.056298 6.330306 8.923059 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992143724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448659877 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1298 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 809 242. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000301 -0.000000824 -0.000000503 2 9 0.000000198 -0.000000215 0.000000324 3 9 -0.000000264 0.000000893 0.000000784 4 8 -0.000000154 0.000000342 0.000000193 5 7 0.000000160 -0.000000042 0.000000959 6 7 -0.000000102 -0.000000260 -0.000000521 7 7 0.000000267 0.000000280 0.000000901 8 7 0.000000443 0.000000014 0.000001580 9 7 -0.000000189 -0.000000222 -0.000000951 10 6 -0.000000042 0.000000118 0.000000157 11 6 -0.000000067 -0.000000047 -0.000000304 12 6 0.000000222 -0.000000228 0.000000396 13 6 -0.000000080 0.000000351 0.000000300 14 6 -0.000000312 0.000000306 -0.000000540 15 6 0.000000106 -0.000000187 -0.000000470 16 6 0.000000033 0.000000167 0.000000330 17 6 -0.000000264 0.000000709 0.000000456 18 6 0.000000023 -0.000000530 -0.000000643 19 6 -0.000000061 0.000000333 0.000000527 20 6 -0.000000302 0.000000909 0.000000610 21 6 0.000000314 -0.000000068 0.000001098 22 6 0.000000237 -0.000000793 -0.000000569 23 6 -0.000000200 0.000000719 0.000000627 24 6 0.000000130 -0.000000443 -0.000000663 25 6 0.000000163 0.000000293 0.000001314 26 6 0.000000186 -0.000000706 -0.000000888 27 6 -0.000000135 -0.000000096 -0.000000626 28 6 0.000000050 -0.000000654 -0.000000988 29 6 -0.000000084 -0.000000032 -0.000000643 30 6 -0.000000030 -0.000000314 -0.000000841 31 6 -0.000000170 -0.000000270 -0.000000886 32 1 0.000000007 -0.000000186 -0.000000286 33 1 0.000000280 -0.000000275 0.000000334 34 1 0.000000323 -0.000000404 0.000000374 35 1 -0.000000394 0.000000430 -0.000000522 36 1 -0.000000381 0.000000482 -0.000000424 37 1 -0.000000341 0.000000180 -0.000000851 38 1 -0.000000082 0.000000420 0.000000472 39 1 -0.000000355 0.000000853 0.000000421 40 1 0.000000058 0.000000187 0.000000565 41 1 -0.000000462 0.000001200 0.000000689 42 1 0.000000514 -0.000000298 0.000001027 43 1 0.000000382 -0.000001091 -0.000000761 44 1 0.000000173 0.000000518 0.000001564 45 1 0.000000249 -0.000000978 -0.000001015 46 1 -0.000000207 0.000000113 -0.000000438 47 1 0.000000151 -0.000000876 -0.000001117 48 1 -0.000000292 0.000000222 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001580 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000023 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= -8.64D-12 DEPred=-3.64D-11 R= 2.37D-01 Trust test= 2.37D-01 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-6.91501973D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 -0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 -0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88478 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17762 A39 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84285 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 -0.00000 0.00000 0.00000 0.00000 1.93618 D14 -2.27056 0.00000 0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 -0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12615 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99483 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88657 -0.00000 0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92455 -0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01169 -0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 -0.00000 -0.00000 -3.12476 D87 3.12872 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95823 -0.00000 0.00000 -0.00002 -0.00002 -2.95825 D90 0.18622 -0.00000 0.00000 -0.00002 -0.00002 0.18620 D91 0.20052 -0.00000 0.00000 -0.00002 -0.00002 0.20050 D92 -2.93822 -0.00000 0.00000 -0.00002 -0.00002 -2.93824 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00000 -0.00000 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11829 -0.00000 0.00000 -0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00753 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.347577D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666345 2.622480 2 9 0 -3.555399 -0.966415 1.769291 3 9 0 -6.962337 -0.892106 -1.447339 4 8 0 -0.771058 0.250113 -1.225933 5 7 0 -2.107292 1.983593 0.748235 6 7 0 1.548477 -1.080828 0.259653 7 7 0 -1.831407 2.689224 -0.369655 8 7 0 -3.692641 3.487774 0.625297 9 7 0 8.589023 0.983211 -1.724639 10 6 0 -1.492579 -0.226751 -0.115882 11 6 0 -0.878225 -1.597555 0.293007 12 6 0 -1.353535 0.788750 1.046298 13 6 0 -2.971504 -0.419541 -0.464818 14 6 0 -0.803504 -2.546896 -0.904056 15 6 0 0.481441 -1.427268 0.908635 16 6 0 -3.932299 -0.775423 0.481622 17 6 0 -3.422677 -0.232972 -1.772411 18 6 0 2.645160 -0.978009 1.082925 19 6 0 -5.275447 -0.939934 0.183821 20 6 0 -4.760319 -0.388423 -2.123524 21 6 0 -3.225110 2.461876 1.316292 22 6 0 2.398283 -1.257583 2.404485 23 6 0 -5.667544 -0.739278 -1.133409 24 6 0 3.930256 -0.573914 0.500097 25 6 0 -2.810322 3.580033 -0.396345 26 6 0 5.129161 -0.655822 1.223962 27 6 0 3.962958 -0.088775 -0.816031 28 6 0 6.328586 -0.255189 0.657066 29 6 0 5.157645 0.313081 -1.393441 30 6 0 6.348409 0.233651 -0.657675 31 6 0 7.583539 0.646722 -1.246552 32 1 0 -1.543336 -2.020639 1.053514 33 1 0 -0.298607 1.051321 1.156150 34 1 0 -1.723740 0.385123 1.987500 35 1 0 -0.125566 -2.143511 -1.657503 36 1 0 -1.792199 -2.676833 -1.352170 37 1 0 -0.433340 -3.525584 -0.587639 38 1 0 -0.968636 1.203512 -1.299695 39 1 0 -2.689895 0.035181 -2.525501 40 1 0 -5.988764 -1.212172 0.953022 41 1 0 -5.102122 -0.241714 -3.142312 42 1 0 -3.647407 2.040614 2.217596 43 1 0 3.080202 -1.234546 3.243035 44 1 0 -2.879201 4.322349 -1.179233 45 1 0 5.130922 -1.048330 2.236135 46 1 0 3.033776 -0.031105 -1.373151 47 1 0 7.253804 -0.322573 1.220386 48 1 0 5.177859 0.690726 -2.410813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559710 4.266599 6.299652 0.000000 5 N 4.998814 3.441238 6.054886 2.947510 0.000000 6 N 2.562493 5.323688 8.682361 3.059186 4.795210 7 N 5.880284 4.572848 6.349312 2.794068 1.350446 8 N 7.090410 4.600800 5.845518 4.737631 2.188836 9 N 9.348666 12.786539 15.666477 9.401982 11.023930 10 C 3.819912 2.890711 5.668661 1.407197 2.451570 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595655 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149413 6.400367 2.815656 4.995524 15 C 1.750866 4.153215 7.826036 2.989774 4.285003 16 C 5.223333 1.355221 3.593833 3.736430 3.318720 17 C 6.226159 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238443 9.935472 4.302285 5.609715 19 C 6.538955 2.339440 2.347034 4.867559 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572966 21 C 5.876630 3.473828 5.731816 4.168594 1.341998 22 C 1.713969 5.994546 10.128737 5.049536 5.792115 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602627 11.069883 5.075486 6.561585 25 C 7.021410 5.090709 6.192241 3.991889 2.086369 26 C 4.708572 8.707206 12.385314 6.452542 7.717453 27 C 4.964610 7.998740 10.972964 4.763798 6.602240 28 C 6.082430 9.971762 13.471555 7.362470 8.728373 29 C 6.284088 9.357196 12.179874 5.931403 7.756075 30 C 6.762602 10.267217 13.381586 7.142129 8.748586 31 C 8.187968 11.652187 14.628425 8.364032 9.983918 32 H 2.799622 2.381622 6.073996 3.308868 4.055258 33 H 3.260588 3.879935 7.413525 2.557237 2.075300 34 H 3.274408 2.286754 6.393147 3.354398 2.058640 35 H 4.394228 4.989211 6.953532 2.516416 5.171828 36 H 4.824114 3.972143 5.470341 3.102527 5.121577 37 H 3.893256 4.674582 7.092396 3.844133 5.910813 38 H 5.154293 4.562741 6.351209 0.976446 2.469632 39 H 6.420027 4.494167 4.502894 2.327446 3.853970 40 H 6.955487 2.578363 2.609984 5.840426 5.031966 41 H 8.335921 5.200134 2.599297 4.761566 5.390487 42 H 5.764201 3.041655 5.746421 4.830856 2.129372 43 H 2.451573 6.802575 11.089159 6.083428 6.594736 44 H 7.967109 6.092788 6.628304 4.585799 3.127419 45 H 4.443003 8.699243 12.642757 6.964571 7.987375 46 H 4.885013 7.359822 10.033398 3.818052 5.915223 47 H 6.789381 10.842265 14.475489 8.408976 9.652536 48 H 7.107216 9.822891 12.280798 6.081752 8.045155 6 7 8 9 10 6 N 0.000000 7 N 5.102248 0.000000 8 N 6.962409 2.256502 0.000000 9 N 7.600457 10.645742 12.752815 0.000000 10 C 3.180959 2.946543 4.380333 10.280604 0.000000 11 C 2.481331 4.441188 5.821677 10.017986 1.556832 12 C 3.540594 2.417661 3.596303 10.323292 1.549594 13 C 4.625191 3.312596 4.120133 11.713268 1.531712 14 C 3.005893 5.362753 6.863183 10.067501 2.545410 15 C 1.296058 4.891708 6.454525 8.858749 2.527377 16 C 5.493765 4.140314 4.272345 12.835259 2.571047 17 C 5.436958 3.610968 4.434618 12.073206 2.543502 18 C 1.375158 5.966426 7.766618 6.859906 4.372918 19 C 6.825800 5.033739 4.722793 14.126721 3.861158 20 C 6.779371 4.596357 4.870407 13.425552 3.838605 21 C 6.037745 2.199207 1.322319 12.288508 3.504497 22 C 2.313810 6.415872 7.923590 7.771492 4.749071 23 C 7.357190 5.201336 4.986107 14.372412 4.327629 24 C 2.446966 6.678420 8.638376 5.392421 5.468738 25 C 6.415067 1.323830 1.353053 11.766601 4.038157 26 C 3.732535 7.885332 9.764834 4.832320 6.769545 27 C 2.823293 6.441366 8.571892 4.834791 5.502012 28 C 4.867140 8.735514 10.697465 3.509378 7.859318 29 C 4.207349 7.452586 9.616732 3.511855 6.793309 30 C 5.060503 8.545302 10.632875 2.592412 7.873158 31 C 6.455622 9.673778 11.778270 1.163095 9.187889 32 H 3.327577 4.928611 5.928364 10.927303 2.141985 33 H 2.959980 2.712984 4.211600 9.343101 2.162661 34 H 3.980185 3.297977 3.919006 10.976829 2.202735 35 H 2.758116 5.284295 7.046032 9.258778 2.814123 36 H 4.037985 5.455404 6.747180 11.013829 2.760630 37 H 3.259192 6.373848 7.828247 10.150125 3.496690 38 H 3.739737 1.953635 4.042728 9.569637 1.929140 39 H 5.192914 3.525425 4.780526 11.346988 2.703412 40 H 7.570206 5.852690 5.241096 14.983373 4.725388 41 H 7.517177 5.193804 5.485489 13.818744 4.710446 42 H 6.369784 3.226828 2.152147 12.899206 3.902479 43 H 3.357138 7.250614 8.661655 7.742308 5.762665 44 H 7.132254 2.102471 2.148145 11.956901 4.873165 45 H 4.091631 8.320666 10.051185 5.636786 7.076564 46 H 2.444193 5.663674 7.849904 5.658017 4.701797 47 H 5.835127 9.702588 11.605927 3.487270 8.848391 48 H 4.841715 7.569025 9.784029 3.491765 7.113594 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518696 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371766 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799371 2.524884 3.396945 5.990152 5.387963 22 C 3.912727 4.484226 6.145716 4.781236 2.437343 23 C 5.070392 5.069189 2.796047 5.194128 6.515619 24 C 4.920591 5.483943 6.970594 5.317216 3.576232 25 C 5.569167 3.463338 4.003406 6.467175 6.132842 26 C 6.151604 6.644072 8.278199 6.580360 4.721849 27 C 5.190707 5.701177 6.951224 5.363699 4.109379 28 C 7.339796 7.762492 9.368954 7.652171 5.968765 29 C 6.551821 6.969508 8.214751 6.629801 5.495020 30 C 7.515408 7.907692 9.344765 7.677370 6.295498 31 C 8.888671 9.227601 10.637526 8.981035 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610200 34 H 2.741754 1.088957 2.866751 4.219557 3.051481 35 H 2.160799 4.173320 3.534676 1.090872 2.732494 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413268 2.709760 3.774832 3.728331 39 H 3.727192 3.887349 2.128965 3.585342 4.897900 40 H 5.167374 5.049529 3.426718 5.667199 6.473932 41 H 5.610795 5.714737 3.426387 5.366728 6.999421 42 H 4.960714 2.863730 3.701966 6.235201 5.548601 43 H 4.950110 5.345783 7.143917 5.831278 3.498589 44 H 6.420020 4.446006 4.796293 7.181279 6.979342 45 H 6.339341 6.843885 8.563868 6.879238 4.850105 46 H 4.531401 5.076848 6.085995 4.612371 3.697328 47 H 8.283448 8.680532 10.363699 8.624447 6.868948 48 H 7.015913 7.390557 8.451728 6.966292 6.128701 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417148 4.103818 6.807888 4.130216 4.723707 22 C 6.633713 7.237393 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865158 7.703645 1.467805 9.218403 9.079862 25 C 4.582539 4.099701 7.261286 5.181075 4.747029 26 C 9.092603 9.071438 2.508776 10.460329 10.444089 27 C 8.030596 7.448695 2.476563 9.331254 8.825808 28 C 10.275562 10.049377 3.777757 11.633848 11.432989 29 C 9.344933 8.606027 3.756578 10.625780 9.969511 30 C 10.392747 9.845532 4.267536 11.713217 11.222279 31 C 11.731309 11.053831 5.696824 13.035220 12.418190 32 H 2.754046 3.835822 4.316415 3.981576 4.806941 33 H 4.122584 4.470536 3.576214 5.447885 5.721538 34 H 2.914150 4.171973 4.665155 4.198054 5.169110 35 H 4.575886 3.812388 4.067587 5.600031 4.977795 36 H 3.399732 2.967746 5.339086 4.184388 3.826427 37 H 4.577053 4.602294 4.331060 5.543170 5.560887 38 H 3.984040 2.882579 4.847209 5.034263 4.194021 39 H 3.353123 1.084445 6.519977 3.869930 2.151205 40 H 2.154534 3.869318 8.638076 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320367 4.597809 7.070782 3.958588 5.097462 43 H 7.550587 8.273167 2.218367 8.902947 9.538850 44 H 5.463948 4.625816 7.983089 5.940667 5.159619 45 H 9.235517 9.481419 2.741141 10.607368 10.829532 46 H 7.247095 6.471934 2.660819 8.502547 7.838281 47 H 11.219615 11.088377 4.657048 12.587205 12.470976 48 H 9.670096 8.673523 4.626602 10.893245 10.000725 21 22 23 24 25 21 C 0.000000 22 C 6.829428 0.000000 23 C 4.713163 8.822863 0.000000 24 C 7.815462 2.537919 9.737220 0.000000 25 C 2.086972 7.640468 5.231007 7.968329 0.000000 26 C 8.917534 3.035366 11.051380 1.402877 9.143482 27 C 7.919655 3.766437 9.657663 1.403077 7.714506 28 C 9.954402 4.416508 12.138668 2.424502 9.966857 29 C 9.068106 4.950283 10.879328 2.424610 8.669237 30 C 10.025657 5.215755 12.064661 2.800012 9.754431 31 C 11.255658 6.621430 13.323851 4.229328 10.833259 32 H 4.794826 4.236005 4.840828 5.688540 5.922405 33 H 3.252650 3.763322 6.105228 4.577671 3.887588 34 H 2.649063 4.456841 5.153440 5.924507 4.131686 35 H 6.297636 4.863582 5.741085 4.854746 6.446502 36 H 5.964918 5.804039 4.338234 6.371785 6.410815 37 H 6.875217 4.702629 5.954684 5.379264 7.495094 38 H 3.676757 5.578000 5.087418 5.513405 3.139379 39 H 4.575443 7.201775 3.376996 7.304220 4.136881 40 H 4.611766 8.511837 2.163332 9.949848 5.906651 41 H 5.541816 9.383764 2.145451 9.744811 5.234351 42 H 1.080808 6.889368 4.799790 8.197959 3.146937 43 H 7.558626 1.081069 9.793958 2.946648 8.433477 44 H 3.131877 8.475288 5.779015 8.553493 1.081059 45 H 9.109936 2.745805 11.316193 2.163446 9.561122 46 H 7.254082 4.022267 8.733381 2.146481 6.938872 47 H 10.842970 5.084527 13.140595 3.409980 10.914705 48 H 9.361526 5.891439 11.013603 3.410166 8.730247 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812782 6.127526 8.077198 7.505796 8.383891 33 H 5.690308 4.832210 6.773163 6.067626 6.938398 34 H 6.973436 6.357901 8.186575 7.667425 8.495851 35 H 6.174805 4.652531 7.111896 5.832400 6.968709 36 H 7.656773 6.333034 8.709106 7.565819 8.673104 37 H 6.516045 5.584913 7.613698 6.829624 7.754281 38 H 6.856319 5.120992 7.694555 6.191363 7.408912 39 H 8.699057 6.870087 9.567969 7.933641 9.231419 40 H 11.135134 10.169973 12.358014 11.492376 12.525598 41 H 11.131711 9.360056 12.045602 10.422531 11.726639 42 H 9.235054 8.464918 10.355018 9.672274 10.556924 43 H 2.934248 4.309068 4.265955 5.311104 5.296444 44 H 9.730951 8.148931 10.445534 8.983931 10.106348 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250146 3.316146 0.000000 34 H 9.856621 2.587000 1.779317 0.000000 35 H 8.208811 3.061827 4.260696 4.715315 0.000000 36 H 9.947946 2.505960 4.735146 4.531407 1.776323 37 H 9.061603 2.488038 4.899694 4.856964 1.774671 38 H 8.570446 4.032744 2.550152 3.470677 3.470066 39 H 10.370783 4.283730 4.506146 4.628509 3.475040 40 H 13.874474 4.519464 6.127198 4.670324 6.485316 41 H 12.857263 5.782257 6.574380 6.174250 5.530606 42 H 11.835430 4.719743 3.649634 2.548350 6.702735 43 H 6.631411 5.175814 4.582208 5.222792 5.926081 44 H 11.089802 6.855887 4.776307 5.183149 7.044046 45 H 4.584500 6.847605 5.920700 7.007354 6.632534 46 H 4.601720 5.549495 4.321317 5.839621 3.811109 47 H 2.670963 8.961080 7.676628 9.038009 8.127310 48 H 2.672964 8.032903 6.545604 8.189666 6.060255 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812267 0.000000 39 H 3.088297 4.639654 2.414607 0.000000 40 H 5.007025 6.211944 6.009322 4.953640 0.000000 41 H 4.482187 6.253614 4.750749 2.505188 4.301126 42 H 6.199945 7.012997 4.499766 5.237897 4.202585 43 H 6.851014 5.680484 6.555427 8.257254 9.353653 44 H 7.085197 8.241496 3.659496 4.497564 6.696776 45 H 7.966025 6.713531 7.401183 9.220215 11.194671 46 H 5.503666 4.984907 4.189150 5.838896 9.392136 47 H 9.694883 8.521761 8.734316 10.631877 13.275108 48 H 7.812995 7.251674 6.267132 7.895850 11.816509 41 42 43 44 45 41 H 0.000000 42 H 6.004484 0.000000 43 H 10.426351 7.552411 0.000000 44 H 5.442952 4.163520 9.270923 0.000000 45 H 11.588508 9.305965 2.292155 10.230885 0.000000 46 H 8.328692 7.862804 4.770702 7.345302 4.296478 47 H 13.103762 11.198906 4.726707 11.402249 2.462742 48 H 10.348070 10.056326 6.330311 8.923100 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631487 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4990277320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4446793585 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3115. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3303 1358. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3115. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2614 2154. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000201 -0.000000665 -0.000000512 2 9 0.000000190 -0.000000207 0.000000251 3 9 -0.000000268 0.000000894 0.000000774 4 8 -0.000000147 0.000000367 0.000000149 5 7 0.000000435 -0.000000148 0.000000835 6 7 0.000000048 -0.000000163 -0.000000431 7 7 0.000000069 0.000000174 0.000000982 8 7 0.000000314 0.000000143 0.000001269 9 7 -0.000000138 -0.000000205 -0.000000986 10 6 -0.000000018 0.000000168 0.000000242 11 6 -0.000000009 -0.000000067 -0.000000282 12 6 0.000000212 -0.000000186 0.000000390 13 6 -0.000000049 0.000000327 0.000000398 14 6 -0.000000335 0.000000292 -0.000000521 15 6 -0.000000040 -0.000000370 -0.000000426 16 6 -0.000000016 0.000000143 0.000000455 17 6 -0.000000296 0.000000725 0.000000352 18 6 0.000000172 -0.000000455 -0.000000595 19 6 -0.000000065 0.000000346 0.000000466 20 6 -0.000000388 0.000000899 0.000000591 21 6 0.000000422 -0.000000070 0.000001096 22 6 0.000000277 -0.000000880 -0.000000781 23 6 -0.000000147 0.000000712 0.000000696 24 6 -0.000000073 -0.000000431 -0.000000758 25 6 0.000000238 0.000000377 0.000001498 26 6 0.000000134 -0.000000732 -0.000000909 27 6 -0.000000072 -0.000000081 -0.000000552 28 6 0.000000120 -0.000000654 -0.000001016 29 6 -0.000000192 -0.000000049 -0.000000602 30 6 -0.000000081 -0.000000323 -0.000000852 31 6 -0.000000173 -0.000000263 -0.000000861 32 1 0.000000002 -0.000000178 -0.000000288 33 1 0.000000238 -0.000000287 0.000000327 34 1 0.000000322 -0.000000415 0.000000373 35 1 -0.000000373 0.000000442 -0.000000549 36 1 -0.000000395 0.000000475 -0.000000435 37 1 -0.000000335 0.000000173 -0.000000859 38 1 -0.000000072 0.000000411 0.000000483 39 1 -0.000000326 0.000000858 0.000000400 40 1 0.000000081 0.000000192 0.000000564 41 1 -0.000000450 0.000001201 0.000000686 42 1 0.000000452 -0.000000346 0.000001145 43 1 0.000000404 -0.000001098 -0.000000753 44 1 0.000000158 0.000000499 0.000001587 45 1 0.000000261 -0.000001023 -0.000000973 46 1 -0.000000165 0.000000136 -0.000000427 47 1 0.000000162 -0.000000901 -0.000001105 48 1 -0.000000292 0.000000241 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001587 RMS 0.000000542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000032 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= -4.64D-11 DEPred=-2.35D-12 R= 1.98D+01 Trust test= 1.98D+01 RLast= 4.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.92103258D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17762 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 0.00000 0.00000 -0.00000 -0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93618 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99060 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00000 1.88657 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92454 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01168 0.00000 0.00000 0.00000 0.00000 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95825 0.00000 0.00000 0.00004 0.00004 -2.95821 D90 0.18620 0.00000 0.00000 0.00004 0.00004 0.18624 D91 0.20050 0.00000 0.00000 0.00005 0.00005 0.20055 D92 -2.93824 0.00000 0.00000 0.00005 0.00005 -2.93819 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-9.693675D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666339 2.622485 2 9 0 -3.555398 -0.966407 1.769297 3 9 0 -6.962338 -0.892110 -1.447330 4 8 0 -0.771059 0.250103 -1.225937 5 7 0 -2.107287 1.983596 0.748222 6 7 0 1.548476 -1.080829 0.259656 7 7 0 -1.831399 2.689221 -0.369671 8 7 0 -3.692636 3.487776 0.625271 9 7 0 8.589018 0.983229 -1.724632 10 6 0 -1.492579 -0.226754 -0.115883 11 6 0 -0.878226 -1.597557 0.293013 12 6 0 -1.353532 0.788753 1.046292 13 6 0 -2.971504 -0.419544 -0.464816 14 6 0 -0.803506 -2.546904 -0.904045 15 6 0 0.481441 -1.427268 0.908640 16 6 0 -3.932298 -0.775421 0.481627 17 6 0 -3.422678 -0.232981 -1.772409 18 6 0 2.645159 -0.978010 1.082927 19 6 0 -5.275447 -0.939932 0.183828 20 6 0 -4.760322 -0.388433 -2.123520 21 6 0 -3.225107 2.461882 1.316273 22 6 0 2.398285 -1.257582 2.404488 23 6 0 -5.667545 -0.739282 -1.133402 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810312 3.580031 -0.396368 26 6 0 5.129167 -0.655870 1.223946 27 6 0 3.962948 -0.088725 -0.816012 28 6 0 6.328591 -0.255233 0.657052 29 6 0 5.157634 0.313136 -1.393419 30 6 0 6.348406 0.233660 -0.657670 31 6 0 7.583535 0.646735 -1.246546 32 1 0 -1.543337 -2.020637 1.053523 33 1 0 -0.298604 1.051322 1.156142 34 1 0 -1.723739 0.385132 1.987496 35 1 0 -0.125569 -2.143522 -1.657494 36 1 0 -1.792202 -2.676842 -1.352158 37 1 0 -0.433342 -3.525590 -0.587624 38 1 0 -0.968633 1.203502 -1.299702 39 1 0 -2.689897 0.035167 -2.525502 40 1 0 -5.988764 -1.212166 0.953031 41 1 0 -5.102125 -0.241728 -3.142308 42 1 0 -3.647408 2.040624 2.217577 43 1 0 3.080205 -1.234540 3.243036 44 1 0 -2.879189 4.322343 -1.179259 45 1 0 5.130934 -1.048422 2.236102 46 1 0 3.033760 -0.031020 -1.373119 47 1 0 7.253816 -0.322654 1.220358 48 1 0 5.177842 0.690821 -2.410777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559712 4.266599 6.299652 0.000000 5 N 4.998817 3.441240 6.054887 2.947509 0.000000 6 N 2.562494 5.323686 8.682360 3.059184 4.795206 7 N 5.880285 4.572851 6.349317 2.794067 1.350446 8 N 7.090414 4.600802 5.845514 4.737627 2.188837 9 N 9.348664 12.786534 15.666476 9.401979 11.023914 10 C 3.819914 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595657 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149413 6.400368 2.815655 4.995524 15 C 1.750866 4.153214 7.826036 2.989774 4.285002 16 C 5.223333 1.355221 3.593833 3.736430 3.318722 17 C 6.226160 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238441 9.935471 4.302285 5.609714 19 C 6.538954 2.339440 2.347033 4.867560 4.347734 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876635 3.473829 5.731811 4.168591 1.341998 22 C 1.713969 5.994546 10.128738 5.049538 5.792118 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602624 11.069883 5.075485 6.561580 25 C 7.021412 5.090713 6.192244 3.991887 2.086369 26 C 4.708572 8.707210 12.385315 6.452548 7.717472 27 C 4.964608 7.998729 10.972961 4.763787 6.602204 28 C 6.082429 9.971764 13.471556 7.362475 8.728385 29 C 6.284086 9.357186 12.179871 5.931393 7.756039 30 C 6.762600 10.267213 13.381586 7.142127 8.748575 31 C 8.187966 11.652182 14.628424 8.364029 9.983904 32 H 2.799622 2.381622 6.073995 3.308868 4.055260 33 H 3.260591 3.879935 7.413525 2.557238 2.075300 34 H 3.274411 2.286754 6.393145 3.354398 2.058640 35 H 4.394228 4.989211 6.953533 2.516414 5.171826 36 H 4.824113 3.972144 5.470342 3.102526 5.121577 37 H 3.893255 4.674583 7.092398 3.844132 5.910813 38 H 5.154294 4.562742 6.351212 0.976446 2.469630 39 H 6.420028 4.494167 4.502894 2.327446 3.853969 40 H 6.955485 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390486 42 H 5.764207 3.041654 5.746411 4.830853 2.129372 43 H 2.451574 6.802575 11.089160 6.083430 6.594738 44 H 7.967111 6.092792 6.628310 4.585797 3.127420 45 H 4.443003 8.699252 12.642758 6.964581 7.987413 46 H 4.885011 7.359805 10.033393 3.818028 5.915161 47 H 6.789381 10.842271 14.475492 8.408984 9.652562 48 H 7.107214 9.822877 12.280794 6.081735 8.045102 6 7 8 9 10 6 N 0.000000 7 N 5.102243 0.000000 8 N 6.962405 2.256502 0.000000 9 N 7.600458 10.645722 12.752796 0.000000 10 C 3.180957 2.946543 4.380331 10.280600 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540591 2.417661 3.596303 10.323282 1.549594 13 C 4.625190 3.312599 4.120130 11.713265 1.531712 14 C 3.005894 5.362753 6.863180 10.067508 2.545410 15 C 1.296058 4.891706 6.454524 8.858748 2.527377 16 C 5.493763 4.140318 4.272344 12.835256 2.571047 17 C 5.436958 3.610971 4.434612 12.073205 2.543502 18 C 1.375158 5.966422 7.766617 6.859905 4.372918 19 C 6.825799 5.033744 4.722792 14.126718 3.861158 20 C 6.779371 4.596360 4.870400 13.425551 3.838605 21 C 6.037742 2.199207 1.322319 12.288493 3.504495 22 C 2.313810 6.415873 7.923594 7.771489 4.749073 23 C 7.357189 5.201340 4.986103 14.372410 4.327629 24 C 2.446966 6.678412 8.638371 5.392420 5.468736 25 C 6.415062 1.323830 1.353053 11.766579 4.038156 26 C 3.732532 7.885349 9.764857 4.832320 6.769550 27 C 2.823297 6.441324 8.571850 4.834790 5.502001 28 C 4.867138 8.735525 10.697481 3.509378 7.859322 29 C 4.207353 7.452544 9.616690 3.511854 6.793299 30 C 5.060503 8.545287 10.632861 2.592412 7.873154 31 C 6.455622 9.673760 11.778253 1.163095 9.187885 32 H 3.327577 4.928612 5.928364 10.927304 2.141985 33 H 2.959976 2.712983 4.211601 9.343089 2.162661 34 H 3.980183 3.297977 3.919007 10.976819 2.202735 35 H 2.758117 5.284293 7.046028 9.258785 2.814122 36 H 4.037986 5.455405 6.747177 11.013835 2.760630 37 H 3.259194 6.373848 7.828245 10.150133 3.496690 38 H 3.739733 1.953633 4.042724 9.569627 1.929140 39 H 5.192914 3.525426 4.780519 11.346988 2.703412 40 H 7.570205 5.852695 5.241096 14.983369 4.725387 41 H 7.517177 5.193807 5.485482 13.818745 4.710446 42 H 6.369782 3.226828 2.152147 12.899194 3.902477 43 H 3.357138 7.250614 8.661659 7.742302 5.762666 44 H 7.132248 2.102471 2.148144 11.956876 4.873165 45 H 4.091624 8.320703 10.051231 5.636787 7.076573 46 H 2.444202 5.663602 7.849834 5.658016 4.701776 47 H 5.835124 9.702613 11.605960 3.487271 8.848398 48 H 4.841720 7.568962 9.783963 3.491764 7.113579 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371765 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396941 5.990149 5.387963 22 C 3.912727 4.484229 6.145717 4.781235 2.437344 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483939 6.970593 5.317217 3.576232 25 C 5.569167 3.463338 4.003407 6.467173 6.132840 26 C 6.151600 6.644087 8.278203 6.580347 4.721847 27 C 5.190711 5.701150 6.951216 5.363719 4.109382 28 C 7.339793 7.762501 9.368957 7.652162 5.968763 29 C 6.551825 6.969483 8.214744 6.629820 5.495022 30 C 7.515408 7.907684 9.344763 7.677375 6.295498 31 C 8.888672 9.227591 10.637523 8.981041 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741755 1.088957 2.866750 4.219558 3.051482 35 H 2.160799 4.173319 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774832 3.728330 39 H 3.727193 3.887348 2.128965 3.585342 4.897901 40 H 5.167373 5.049529 3.426718 5.667199 6.473931 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863731 3.701960 6.235199 5.548602 43 H 4.950111 5.345786 7.143919 5.831278 3.498589 44 H 6.420019 4.446006 4.796294 7.181277 6.979340 45 H 6.339333 6.843914 8.563874 6.879211 4.850099 46 H 4.531409 5.076801 6.085981 4.612409 3.697333 47 H 8.283444 8.680551 10.363704 8.624431 6.868945 48 H 7.015919 7.390519 8.451717 6.966321 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417146 4.103812 6.807888 4.130213 4.723701 22 C 6.633713 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865156 7.703645 1.467805 9.218402 9.079862 25 C 4.582542 4.099700 7.261282 5.181079 4.747030 26 C 9.092606 9.071441 2.508776 10.460332 10.444091 27 C 8.030587 7.448690 2.476563 9.331248 8.825805 28 C 10.275564 10.049379 3.777756 11.633849 11.432992 29 C 9.344925 8.606023 3.756578 10.625774 9.969508 30 C 10.392744 9.845531 4.267535 11.713215 11.222279 31 C 11.731305 11.053830 5.696823 13.035218 12.418190 32 H 2.754045 3.835822 4.316415 3.981575 4.806941 33 H 4.122584 4.470536 3.576212 5.447885 5.721538 34 H 2.914148 4.171972 4.665155 4.198052 5.169109 35 H 4.575886 3.812388 4.067587 5.600031 4.977796 36 H 3.399732 2.967747 5.339086 4.184389 3.826428 37 H 4.577054 4.602295 4.331059 5.543172 5.560889 38 H 3.984041 2.882581 4.847207 5.034265 4.194024 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320361 4.597801 7.070784 3.958580 5.097452 43 H 7.550588 8.273168 2.218366 8.902947 9.538851 44 H 5.463952 4.625817 7.983085 5.940673 5.159621 45 H 9.235523 9.481423 2.741139 10.607373 10.829535 46 H 7.247081 6.471925 2.660819 8.502537 7.838275 47 H 11.219620 11.088382 4.657047 12.587210 12.470980 48 H 9.670084 8.673516 4.626602 10.893236 10.000720 21 22 23 24 25 21 C 0.000000 22 C 6.829433 0.000000 23 C 4.713158 8.822863 0.000000 24 C 7.815458 2.537918 9.737219 0.000000 25 C 2.086972 7.640469 5.231010 7.968322 0.000000 26 C 8.917555 3.035368 11.051382 1.402877 9.143501 27 C 7.919619 3.766433 9.657658 1.403077 7.714462 28 C 9.954417 4.416508 12.138670 2.424502 9.966869 29 C 9.068069 4.950279 10.879324 2.424609 8.669191 30 C 10.025646 5.215752 12.064660 2.800011 9.754414 31 C 11.255644 6.621427 13.323850 4.229328 10.833240 32 H 4.794827 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763325 6.105228 4.577666 3.887587 34 H 2.649064 4.456845 5.153438 5.924505 4.131686 35 H 6.297632 4.863582 5.741086 4.854748 6.446499 36 H 5.964916 5.804038 4.338235 6.371786 6.410814 37 H 6.875216 4.702627 5.954685 5.379266 7.495093 38 H 3.676754 5.578001 5.087420 5.513401 3.139376 39 H 4.575437 7.201776 3.376996 7.304221 4.136879 40 H 4.611764 8.511837 2.163332 9.949846 5.906656 41 H 5.541809 9.383765 2.145451 9.744812 5.234351 42 H 1.080808 6.889375 4.799781 8.197957 3.146937 43 H 7.558631 1.081069 9.793959 2.946645 8.433478 44 H 3.131877 8.475289 5.779020 8.553484 1.081059 45 H 9.109980 2.745810 11.316195 2.163446 9.561164 46 H 7.254020 4.022262 8.733374 2.146481 6.938798 47 H 10.843000 5.084529 13.140598 3.409980 10.914734 48 H 9.361470 5.891433 11.013597 3.410165 8.730177 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812778 6.127530 8.077196 7.505800 8.383892 33 H 5.690325 4.832176 6.773174 6.067596 6.938388 34 H 6.973451 6.357877 8.186584 7.667403 8.495844 35 H 6.174792 4.652554 7.111887 5.832421 6.968715 36 H 7.656761 6.333052 8.709098 7.565837 8.673109 37 H 6.516025 5.584941 7.613684 6.829651 7.754287 38 H 6.856328 5.120967 7.694561 6.191339 7.408904 39 H 8.699060 6.870084 9.567972 7.933638 9.231420 40 H 11.135136 10.169965 12.358015 11.492369 12.525595 41 H 11.131713 9.360055 12.045605 10.422531 11.726640 42 H 9.235077 8.464886 10.355035 9.672242 10.556915 43 H 2.934251 4.309060 4.265955 5.311095 5.296438 44 H 9.730969 8.148884 10.445547 8.983882 10.106329 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250134 3.316146 0.000000 34 H 9.856612 2.587001 1.779317 0.000000 35 H 8.208818 3.061827 4.260695 4.715315 0.000000 36 H 9.947952 2.505960 4.735146 4.531408 1.776324 37 H 9.061611 2.488039 4.899694 4.856965 1.774671 38 H 8.570437 4.032745 2.550151 3.470676 3.470064 39 H 10.370783 4.283731 4.506146 4.628508 3.475040 40 H 13.874471 4.519463 6.127197 4.670323 6.485316 41 H 12.857265 5.782257 6.574380 6.174248 5.530606 42 H 11.835419 4.719743 3.649636 2.548351 6.702731 43 H 6.631405 5.175815 4.582210 5.222795 5.926081 44 H 11.089780 6.855889 4.776305 5.183149 7.044043 45 H 4.584501 6.847597 5.920736 7.007383 6.632508 46 H 4.601719 5.549503 4.321259 5.839581 3.811154 47 H 2.670963 8.961075 7.676651 9.038028 8.127294 48 H 2.672963 8.032909 6.545559 8.189632 6.060289 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088298 4.639655 2.414610 0.000000 40 H 5.007025 6.211945 6.009324 4.953640 0.000000 41 H 4.482189 6.253615 4.750752 2.505188 4.301126 42 H 6.199942 7.012996 4.499762 5.237889 4.202578 43 H 6.851014 5.680483 6.555426 8.257255 9.353652 44 H 7.085197 8.241495 3.659494 4.497563 6.696783 45 H 7.966000 6.713490 7.401202 9.220218 11.194675 46 H 5.503701 4.984959 4.189103 5.838888 9.392125 47 H 9.694868 8.521736 8.734330 10.631882 13.275112 48 H 7.813024 7.251717 6.267096 7.895845 11.816499 41 42 43 44 45 41 H 0.000000 42 H 6.004474 0.000000 43 H 10.426353 7.552419 0.000000 44 H 5.442953 4.163520 9.270923 0.000000 45 H 11.588509 9.306010 2.292170 10.230927 0.000000 46 H 8.328689 7.862748 4.770692 7.345224 4.296478 47 H 13.103766 11.198937 4.726710 11.402278 2.462743 48 H 10.348068 10.056275 6.330300 8.923023 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993634961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4450150928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1516. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2276 1744. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1516. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2614 2154. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000340 -0.000000916 -0.000000556 2 9 0.000000193 -0.000000209 0.000000276 3 9 -0.000000260 0.000000895 0.000000793 4 8 -0.000000137 0.000000339 0.000000229 5 7 0.000000122 -0.000000027 0.000000940 6 7 -0.000000084 -0.000000245 -0.000000574 7 7 0.000000336 0.000000323 0.000000921 8 7 0.000000552 0.000000042 0.000001620 9 7 -0.000000136 -0.000000184 -0.000000954 10 6 -0.000000018 0.000000082 0.000000103 11 6 -0.000000134 0.000000036 -0.000000266 12 6 0.000000241 -0.000000209 0.000000425 13 6 -0.000000116 0.000000348 0.000000273 14 6 -0.000000285 0.000000283 -0.000000559 15 6 0.000000073 -0.000000168 -0.000000416 16 6 0.000000043 0.000000159 0.000000335 17 6 -0.000000248 0.000000703 0.000000517 18 6 0.000000003 -0.000000578 -0.000000653 19 6 0.000000011 0.000000333 0.000000588 20 6 -0.000000266 0.000000912 0.000000616 21 6 0.000000251 -0.000000073 0.000001107 22 6 0.000000227 -0.000000722 -0.000000540 23 6 -0.000000263 0.000000718 0.000000566 24 6 0.000000101 -0.000000460 -0.000000656 25 6 0.000000019 0.000000247 0.000001298 26 6 0.000000269 -0.000000696 -0.000000870 27 6 -0.000000111 -0.000000083 -0.000000689 28 6 0.000000085 -0.000000587 -0.000001123 29 6 0.000000061 -0.000000029 -0.000000587 30 6 0.000000058 -0.000000283 -0.000000847 31 6 -0.000000426 -0.000000393 -0.000000805 32 1 0.000000026 -0.000000172 -0.000000310 33 1 0.000000280 -0.000000295 0.000000343 34 1 0.000000326 -0.000000393 0.000000360 35 1 -0.000000401 0.000000425 -0.000000519 36 1 -0.000000380 0.000000485 -0.000000424 37 1 -0.000000343 0.000000175 -0.000000839 38 1 -0.000000107 0.000000413 0.000000460 39 1 -0.000000364 0.000000853 0.000000425 40 1 0.000000032 0.000000185 0.000000552 41 1 -0.000000466 0.000001199 0.000000689 42 1 0.000000533 -0.000000307 0.000001015 43 1 0.000000370 -0.000001096 -0.000000737 44 1 0.000000205 0.000000508 0.000001552 45 1 0.000000229 -0.000000950 -0.000001005 46 1 -0.000000228 0.000000086 -0.000000430 47 1 0.000000093 -0.000000863 -0.000001126 48 1 -0.000000308 0.000000187 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001620 RMS 0.000000543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000050 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= 1.68D-11 DEPred=-9.69D-12 R=-1.74D+00 Trust test=-1.74D+00 RLast= 9.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-4.78235130D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 -0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17762 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 -0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07269 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11032 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D4 3.12487 -0.00000 0.00000 0.00001 0.00001 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00001 0.00001 1.93618 D14 -2.27057 0.00000 0.00000 0.00001 0.00001 -2.27056 D15 -0.20050 0.00000 0.00000 0.00001 0.00001 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 -0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88657 -0.00000 0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 -0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 -0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 -0.00001 -0.00001 -3.12477 D87 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95821 -0.00000 0.00000 -0.00007 -0.00007 -2.95828 D90 0.18624 -0.00000 0.00000 -0.00007 -0.00007 0.18617 D91 0.20055 -0.00000 0.00000 -0.00007 -0.00007 0.20047 D92 -2.93819 -0.00000 0.00000 -0.00007 -0.00007 -2.93826 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13129 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00001 0.00001 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.402168D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748106 -1.666348 2.622476 2 9 0 -3.555400 -0.966421 1.769288 3 9 0 -6.962336 -0.892103 -1.447343 4 8 0 -0.771058 0.250118 -1.225931 5 7 0 -2.107294 1.983592 0.748242 6 7 0 1.548478 -1.080828 0.259651 7 7 0 -1.831410 2.689226 -0.369646 8 7 0 -3.692643 3.487772 0.625310 9 7 0 8.589025 0.983203 -1.724642 10 6 0 -1.492580 -0.226750 -0.115882 11 6 0 -0.878225 -1.597554 0.293003 12 6 0 -1.353536 0.788748 1.046302 13 6 0 -2.971504 -0.419539 -0.464819 14 6 0 -0.803503 -2.546892 -0.904062 15 6 0 0.481442 -1.427269 0.908633 16 6 0 -3.932299 -0.775425 0.481619 17 6 0 -3.422676 -0.232966 -1.772411 18 6 0 2.645160 -0.978009 1.082924 19 6 0 -5.275447 -0.939935 0.183817 20 6 0 -4.760319 -0.388417 -2.123525 21 6 0 -3.225111 2.461873 1.316301 22 6 0 2.398282 -1.257583 2.404484 23 6 0 -5.667543 -0.739275 -1.133413 24 6 0 3.930256 -0.573914 0.500097 25 6 0 -2.810325 3.580034 -0.396333 26 6 0 5.129158 -0.655794 1.223972 27 6 0 3.962963 -0.088804 -0.816043 28 6 0 6.328582 -0.255163 0.657075 29 6 0 5.157650 0.313049 -1.393453 30 6 0 6.348411 0.233647 -0.657678 31 6 0 7.583540 0.646715 -1.246556 32 1 0 -1.543335 -2.020641 1.053509 33 1 0 -0.298608 1.051319 1.156155 34 1 0 -1.723741 0.385118 1.987502 35 1 0 -0.125565 -2.143505 -1.657508 36 1 0 -1.792197 -2.676827 -1.352177 37 1 0 -0.433339 -3.525580 -0.587648 38 1 0 -0.968637 1.203517 -1.299691 39 1 0 -2.689894 0.035189 -2.525501 40 1 0 -5.988765 -1.212176 0.953017 41 1 0 -5.102121 -0.241704 -3.142313 42 1 0 -3.647408 2.040607 2.217604 43 1 0 3.080200 -1.234549 3.243035 44 1 0 -2.879206 4.322352 -1.179218 45 1 0 5.130916 -1.048277 2.236154 46 1 0 3.033784 -0.031155 -1.373170 47 1 0 7.253797 -0.322525 1.220403 48 1 0 5.177868 0.690671 -2.410834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559709 4.266599 6.299652 0.000000 5 N 4.998812 3.441238 6.054886 2.947510 0.000000 6 N 2.562493 5.323689 8.682362 3.059186 4.795212 7 N 5.880283 4.572847 6.349311 2.794068 1.350446 8 N 7.090409 4.600800 5.845518 4.737632 2.188836 9 N 9.348666 12.786541 15.666476 9.401983 11.023936 10 C 3.819912 2.890711 5.668661 1.407197 2.451570 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595653 2.907152 6.364131 2.406750 1.443829 13 C 4.992136 2.373026 4.137077 2.422745 2.827263 14 C 3.952129 4.149413 6.400368 2.815656 4.995524 15 C 1.750865 4.153215 7.826036 2.989773 4.285003 16 C 5.223333 1.355221 3.593833 3.736430 3.318720 17 C 6.226159 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238443 9.935472 4.302285 5.609716 19 C 6.538955 2.339440 2.347033 4.867559 4.347732 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876628 3.473829 5.731817 4.168594 1.341998 22 C 1.713969 5.994546 10.128737 5.049534 5.792113 23 C 7.491777 3.597001 1.341043 4.996301 4.861070 24 C 3.977937 7.602628 11.069884 5.075486 6.561587 25 C 7.021408 5.090708 6.192239 3.991890 2.086369 26 C 4.708572 8.707204 12.385313 6.452538 7.717442 27 C 4.964611 7.998746 10.972966 4.763805 6.602260 28 C 6.082430 9.971761 13.471554 7.362467 8.728364 29 C 6.284090 9.357202 12.179875 5.931409 7.756094 30 C 6.762603 10.267219 13.381586 7.142130 8.748592 31 C 8.187968 11.652189 14.628424 8.364032 9.983924 32 H 2.799623 2.381622 6.073996 3.308868 4.055258 33 H 3.260587 3.879936 7.413525 2.557237 2.075300 34 H 3.274406 2.286755 6.393147 3.354398 2.058640 35 H 4.394228 4.989211 6.953533 2.516416 5.171828 36 H 4.824114 3.972142 5.470341 3.102527 5.121577 37 H 3.893257 4.674581 7.092396 3.844133 5.910813 38 H 5.154293 4.562741 6.351208 0.976446 2.469633 39 H 6.420027 4.494167 4.502894 2.327446 3.853970 40 H 6.955487 2.578364 2.609983 5.840426 5.031966 41 H 8.335920 5.200134 2.599297 4.761566 5.390487 42 H 5.764199 3.041657 5.746423 4.830856 2.129372 43 H 2.451572 6.802574 11.089159 6.083427 6.594734 44 H 7.967108 6.092787 6.628301 4.585799 3.127419 45 H 4.443003 8.699238 12.642756 6.964565 7.987352 46 H 4.885015 7.359831 10.033402 3.818065 5.915258 47 H 6.789380 10.842261 14.475487 8.408970 9.652520 48 H 7.107218 9.822899 12.280800 6.081760 8.045185 6 7 8 9 10 6 N 0.000000 7 N 5.102251 0.000000 8 N 6.962411 2.256502 0.000000 9 N 7.600456 10.645750 12.752824 0.000000 10 C 3.180960 2.946543 4.380333 10.280605 0.000000 11 C 2.481331 4.441188 5.821677 10.017984 1.556831 12 C 3.540596 2.417662 3.596303 10.323297 1.549594 13 C 4.625192 3.312596 4.120134 11.713268 1.531712 14 C 3.005892 5.362753 6.863183 10.067497 2.545411 15 C 1.296058 4.891708 6.454525 8.858748 2.527377 16 C 5.493765 4.140313 4.272345 12.835260 2.571047 17 C 5.436959 3.610967 4.434619 12.073206 2.543502 18 C 1.375158 5.966427 7.766619 6.859906 4.372918 19 C 6.825801 5.033738 4.722793 14.126721 3.861158 20 C 6.779372 4.596355 4.870407 13.425551 3.838605 21 C 6.037747 2.199207 1.322318 12.288516 3.504498 22 C 2.313810 6.415870 7.923588 7.771493 4.749070 23 C 7.357191 5.201334 4.986107 14.372412 4.327629 24 C 2.446966 6.678423 8.638378 5.392421 5.468738 25 C 6.415070 1.323831 1.353053 11.766610 4.038157 26 C 3.732537 7.885320 9.764820 4.832320 6.769542 27 C 2.823290 6.441388 8.571914 4.834790 5.502018 28 C 4.867141 8.735505 10.697455 3.509377 7.859316 29 C 4.207347 7.452608 9.616755 3.511854 6.793315 30 C 5.060502 8.545308 10.632881 2.592412 7.873159 31 C 6.455621 9.673785 11.778277 1.163095 9.187890 32 H 3.327577 4.928611 5.928364 10.927302 2.141985 33 H 2.959982 2.712985 4.211600 9.343107 2.162661 34 H 3.980187 3.297977 3.919006 10.976833 2.202735 35 H 2.758115 5.284296 7.046034 9.258773 2.814123 36 H 4.037984 5.455404 6.747180 11.013824 2.760630 37 H 3.259191 6.373848 7.828247 10.150119 3.496690 38 H 3.739739 1.953635 4.042729 9.569641 1.929140 39 H 5.192915 3.525424 4.780527 11.346987 2.703412 40 H 7.570207 5.852689 5.241096 14.983374 4.725388 41 H 7.517178 5.193802 5.485490 13.818743 4.710446 42 H 6.369786 3.226828 2.152147 12.899213 3.902480 43 H 3.357138 7.250613 8.661652 7.742311 5.762664 44 H 7.132256 2.102471 2.148145 11.956910 4.873165 45 H 4.091636 8.320643 10.051157 5.636785 7.076558 46 H 2.444187 5.663713 7.849943 5.658017 4.701808 47 H 5.835129 9.702571 11.605907 3.487270 8.848386 48 H 4.841712 7.569059 9.784065 3.491765 7.113602 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850289 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853255 4.482003 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663612 4.371766 5.852718 4.278175 2.216730 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799371 2.524884 3.396945 5.990152 5.387964 22 C 3.912726 4.484224 6.145716 4.781236 2.437343 23 C 5.070392 5.069188 2.796047 5.194128 6.515620 24 C 4.920591 5.483944 6.970594 5.317215 3.576232 25 C 5.569167 3.463338 4.003405 6.467175 6.132842 26 C 6.151606 6.644064 8.278197 6.580368 4.721851 27 C 5.190704 5.701192 6.951229 5.363687 4.109378 28 C 7.339797 7.762486 9.368952 7.652176 5.968766 29 C 6.551819 6.969522 8.214755 6.629790 5.495019 30 C 7.515407 7.907696 9.344766 7.677367 6.295498 31 C 8.888670 9.227605 10.637526 8.981031 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176905 2.610200 34 H 2.741754 1.088957 2.866751 4.219557 3.051481 35 H 2.160799 4.173321 3.534676 1.090872 2.732494 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413268 2.709759 3.774832 3.728332 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167374 5.049529 3.426718 5.667199 6.473933 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960714 2.863730 3.701967 6.235202 5.548601 43 H 4.950110 5.345782 7.143917 5.831278 3.498589 44 H 6.420019 4.446006 4.796292 7.181279 6.979342 45 H 6.339346 6.843867 8.563864 6.879254 4.850109 46 H 4.531396 5.076875 6.086003 4.612349 3.697325 47 H 8.283450 8.680520 10.363695 8.624456 6.868949 48 H 7.015909 7.390578 8.451734 6.966274 6.128699 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747345 0.000000 19 C 1.385567 2.785569 7.971566 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417149 4.103819 6.807888 4.130217 4.723708 22 C 6.633713 7.237393 1.373183 7.994897 8.514921 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865159 7.703645 1.467805 9.218404 9.079862 25 C 4.582538 4.099700 7.261286 5.181074 4.747027 26 C 9.092601 9.071436 2.508777 10.460328 10.444088 27 C 8.030600 7.448697 2.476563 9.331258 8.825810 28 C 10.275560 10.049375 3.777758 11.633846 11.432988 29 C 9.344937 8.606029 3.756578 10.625783 9.969512 30 C 10.392748 9.845532 4.267536 11.713218 11.222279 31 C 11.731310 11.053830 5.696824 13.035221 12.418189 32 H 2.754046 3.835822 4.316415 3.981576 4.806941 33 H 4.122584 4.470535 3.576214 5.447885 5.721538 34 H 2.914150 4.171973 4.665156 4.198054 5.169110 35 H 4.575886 3.812388 4.067586 5.600031 4.977796 36 H 3.399731 2.967746 5.339086 4.184388 3.826427 37 H 4.577053 4.602294 4.331060 5.543170 5.560888 38 H 3.984039 2.882578 4.847210 5.034262 4.194020 39 H 3.353123 1.084445 6.519977 3.869930 2.151205 40 H 2.154534 3.869318 8.638077 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320368 4.597811 7.070782 3.958590 5.097464 43 H 7.550587 8.273166 2.218367 8.902946 9.538849 44 H 5.463947 4.625814 7.983090 5.940665 5.159616 45 H 9.235513 9.481417 2.741142 10.607366 10.829531 46 H 7.247103 6.471939 2.660819 8.502553 7.838285 47 H 11.219611 11.088374 4.657048 12.587203 12.470974 48 H 9.670102 8.673526 4.626602 10.893250 10.000727 21 22 23 24 25 21 C 0.000000 22 C 6.829425 0.000000 23 C 4.713164 8.822862 0.000000 24 C 7.815464 2.537920 9.737220 0.000000 25 C 2.086972 7.640466 5.231005 7.968332 0.000000 26 C 8.917521 3.035365 11.051379 1.402877 9.143469 27 C 7.919676 3.766439 9.657665 1.403077 7.714530 28 C 9.954392 4.416508 12.138667 2.424502 9.966847 29 C 9.068126 4.950285 10.879330 2.424610 8.669260 30 C 10.025662 5.215756 12.064661 2.800012 9.754438 31 C 11.255665 6.621431 13.323850 4.229328 10.833267 32 H 4.794827 4.236005 4.840828 5.688540 5.922404 33 H 3.252650 3.763320 6.105228 4.577673 3.887588 34 H 2.649063 4.456840 5.153440 5.924509 4.131686 35 H 6.297637 4.863582 5.741086 4.854745 6.446503 36 H 5.964919 5.804039 4.338234 6.371784 6.410814 37 H 6.875217 4.702631 5.954684 5.379264 7.495094 38 H 3.676758 5.577999 5.087416 5.513407 3.139379 39 H 4.575444 7.201774 3.376996 7.304220 4.136881 40 H 4.611766 8.511837 2.163332 9.949849 5.906649 41 H 5.541817 9.383763 2.145451 9.744811 5.234350 42 H 1.080808 6.889365 4.799793 8.197960 3.146937 43 H 7.558624 1.081069 9.793958 2.946649 8.433475 44 H 3.131877 8.475286 5.779013 8.553496 1.081059 45 H 9.109911 2.745802 11.316191 2.163446 9.561097 46 H 7.254117 4.022270 8.733385 2.146480 6.938913 47 H 10.842952 5.084526 13.140593 3.409980 10.914686 48 H 9.361558 5.891441 11.013606 3.410166 8.730285 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791125 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719530 2.451961 2.453131 1.429317 32 H 6.812784 6.127523 8.077200 7.505794 8.383891 33 H 5.690297 4.832229 6.773155 6.067644 6.938403 34 H 6.973428 6.357915 8.186569 7.667438 8.495855 35 H 6.174813 4.652517 7.111901 5.832387 6.968706 36 H 7.656780 6.333023 8.709111 7.565808 8.673101 37 H 6.516057 5.584896 7.613707 6.829609 7.754277 38 H 6.856312 5.121005 7.694550 6.191375 7.408915 39 H 8.699056 6.870090 9.567967 7.933643 9.231419 40 H 11.135133 10.169977 12.358013 11.492380 12.525599 41 H 11.131710 9.360057 12.045601 10.422532 11.726638 42 H 9.235042 8.464937 10.355008 9.672293 10.556928 43 H 2.934246 4.309073 4.265955 5.311109 5.296447 44 H 9.730937 8.148955 10.445524 8.983956 10.106355 45 H 1.085615 3.405967 2.134696 3.876593 3.391148 46 H 3.394983 1.084937 3.876566 2.151673 3.401293 47 H 2.150622 3.877025 1.085311 3.410283 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782890 0.000000 33 H 8.250151 3.316145 0.000000 34 H 9.856625 2.586999 1.779317 0.000000 35 H 8.208806 3.061827 4.260697 4.715315 0.000000 36 H 9.947942 2.505960 4.735146 4.531407 1.776323 37 H 9.061598 2.488037 4.899694 4.856964 1.774671 38 H 8.570449 4.032744 2.550153 3.470677 3.470066 39 H 10.370782 4.283731 4.506146 4.628509 3.475040 40 H 13.874475 4.519464 6.127198 4.670325 6.485316 41 H 12.857262 5.782257 6.574379 6.174250 5.530606 42 H 11.835436 4.719744 3.649634 2.548350 6.702736 43 H 6.631413 5.175814 4.582205 5.222790 5.926082 44 H 11.089811 6.855887 4.776307 5.183149 7.044047 45 H 4.584499 6.847610 5.920678 7.007337 6.632549 46 H 4.601719 5.549491 4.321351 5.839645 3.811083 47 H 2.670963 8.961082 7.676614 9.037998 8.127319 48 H 2.672963 8.032899 6.545630 8.189685 6.060235 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812267 0.000000 39 H 3.088298 4.639655 2.414606 0.000000 40 H 5.007025 6.211944 6.009321 4.953640 0.000000 41 H 4.482188 6.253614 4.750748 2.505188 4.301125 42 H 6.199946 7.012997 4.499766 5.237898 4.202587 43 H 6.851014 5.680485 6.555426 8.257253 9.353652 44 H 7.085196 8.241496 3.659497 4.497563 6.696774 45 H 7.966040 6.713555 7.401171 9.220213 11.194668 46 H 5.503646 4.984876 4.189176 5.838900 9.392143 47 H 9.694892 8.521776 8.734307 10.631874 13.275105 48 H 7.812977 7.251650 6.267151 7.895853 11.816514 41 42 43 44 45 41 H 0.000000 42 H 6.004486 0.000000 43 H 10.426351 7.552408 0.000000 44 H 5.442949 4.163520 9.270922 0.000000 45 H 11.588508 9.305940 2.292147 10.230859 0.000000 46 H 8.328694 7.862836 4.770708 7.345345 4.296478 47 H 13.103760 11.198888 4.726705 11.402229 2.462741 48 H 10.348070 10.056355 6.330317 8.923140 4.961920 46 47 48 46 H 0.000000 47 H 4.961857 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631487 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4989316305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4445832704 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3421 3128. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 263 162. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000161 -0.000000502 -0.000000499 2 9 0.000000191 -0.000000209 0.000000257 3 9 -0.000000283 0.000000891 0.000000763 4 8 -0.000000174 0.000000407 0.000000132 5 7 0.000000486 -0.000000047 0.000000675 6 7 0.000000018 -0.000000139 -0.000000395 7 7 -0.000000094 0.000000058 0.000001078 8 7 0.000000082 0.000000194 0.000001201 9 7 -0.000000151 -0.000000227 -0.000001003 10 6 -0.000000032 0.000000211 0.000000284 11 6 0.000000061 -0.000000133 -0.000000284 12 6 0.000000198 -0.000000144 0.000000398 13 6 -0.000000050 0.000000307 0.000000418 14 6 -0.000000364 0.000000297 -0.000000508 15 6 -0.000000040 -0.000000466 -0.000000448 16 6 0.000000006 0.000000154 0.000000449 17 6 -0.000000282 0.000000730 0.000000337 18 6 0.000000240 -0.000000370 -0.000000542 19 6 -0.000000113 0.000000346 0.000000417 20 6 -0.000000413 0.000000898 0.000000575 21 6 0.000000592 -0.000000211 0.000001191 22 6 0.000000298 -0.000000999 -0.000000836 23 6 -0.000000105 0.000000709 0.000000762 24 6 -0.000000076 -0.000000408 -0.000000788 25 6 0.000000544 0.000000382 0.000001485 26 6 0.000000021 -0.000000760 -0.000000913 27 6 -0.000000087 -0.000000092 -0.000000474 28 6 0.000000095 -0.000000724 -0.000000874 29 6 -0.000000376 -0.000000054 -0.000000659 30 6 -0.000000125 -0.000000336 -0.000000883 31 6 0.000000046 -0.000000154 -0.000000920 32 1 -0.000000006 -0.000000178 -0.000000280 33 1 0.000000201 -0.000000289 0.000000322 34 1 0.000000328 -0.000000423 0.000000369 35 1 -0.000000369 0.000000445 -0.000000554 36 1 -0.000000392 0.000000469 -0.000000440 37 1 -0.000000334 0.000000177 -0.000000870 38 1 -0.000000041 0.000000390 0.000000487 39 1 -0.000000330 0.000000855 0.000000398 40 1 0.000000097 0.000000194 0.000000572 41 1 -0.000000447 0.000001201 0.000000682 42 1 0.000000413 -0.000000339 0.000001175 43 1 0.000000411 -0.000001105 -0.000000777 44 1 0.000000115 0.000000531 0.000001580 45 1 0.000000276 -0.000001045 -0.000000984 46 1 -0.000000137 0.000000157 -0.000000427 47 1 0.000000220 -0.000000915 -0.000001082 48 1 -0.000000279 0.000000269 -0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001580 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000063 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= 1.59D-11 DEPred=-2.40D-11 R=-6.63D-01 Trust test=-6.63D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-8.35938615D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43596 0.56404 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 -0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 -0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 -0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 -0.00000 0.00000 -0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 -0.00000 0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 -0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 -0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 -0.00000 0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 -0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 -0.00000 0.00000 -0.00000 2.89452 R19 2.89060 0.00000 -0.00000 0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 -0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 -0.00000 0.00000 2.06987 R22 2.06481 -0.00000 -0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 -0.00000 0.00000 2.05783 R24 2.63583 0.00000 -0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 -0.00000 0.00000 2.06595 R28 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 -0.00000 0.00000 2.04930 R32 2.59494 -0.00000 -0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 -0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 -0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 -0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 -0.00000 0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 -0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 -0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 -0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 -0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 -0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 -0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 -0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 -0.00000 0.00000 2.70102 A1 1.56037 -0.00000 -0.00000 0.00000 -0.00000 1.56037 A2 1.86159 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 -0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 -0.00000 0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 -0.00000 0.00000 2.26842 A6 1.95712 0.00000 -0.00000 0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 -0.00000 0.00000 1.78977 A8 1.78944 -0.00000 -0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 -0.00000 0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 -0.00000 0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 -0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 -0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 -0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88477 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 -0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 -0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 -0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 -0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 -0.00000 0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 0.00000 1.89956 A34 1.89710 -0.00000 -0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17762 0.00000 -0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 -0.00000 0.00000 2.08186 A40 2.04551 0.00000 -0.00000 0.00000 -0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 0.00000 2.15579 A42 2.13190 -0.00000 -0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 -0.00000 0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 0.00000 2.00156 A46 2.07269 0.00000 0.00000 -0.00000 0.00000 2.07270 A47 2.20881 0.00000 -0.00000 0.00000 -0.00000 2.20881 A48 2.04918 0.00000 -0.00000 0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 -0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 -0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 -0.00000 0.00000 -0.00000 2.21432 A57 1.92203 0.00000 -0.00000 0.00000 -0.00000 1.92203 A58 2.11032 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 -0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 -0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 -0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 0.00000 2.07634 A66 2.00544 0.00000 -0.00000 0.00000 0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 -0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 -0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 -0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 -0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 -0.00000 0.00000 2.07157 A74 2.10450 -0.00000 -0.00000 0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 -0.00000 0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 -0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 -0.00000 0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 0.00000 2.10281 A80 2.08956 -0.00000 -0.00000 0.00000 0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 0.00000 2.09392 A82 2.09330 0.00000 -0.00000 0.00000 -0.00000 2.09330 A83 2.09596 0.00000 -0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00527 -0.00000 -0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 -0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 -0.00000 0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84285 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 0.00000 -0.00000 0.00000 -0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 -0.00000 -0.00000 -0.00000 -1.01686 D11 1.05958 -0.00000 -0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 -0.00000 -0.00000 -0.00000 3.12965 D13 1.93618 -0.00000 -0.00000 -0.00000 -0.00000 1.93617 D14 -2.27056 -0.00000 -0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 -0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 -0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99060 D19 0.15702 0.00000 0.00000 -0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 -0.00000 0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 -0.00000 0.00000 -3.12615 D24 -0.00321 -0.00000 -0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 -0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 -0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 -0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 -0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 -0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 -0.00000 0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 -0.00000 0.00000 -0.83183 D35 1.21861 0.00000 0.00000 -0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 -0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 -0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 -0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 -0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 -0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 -0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 -0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 -0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 -0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 -0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 0.00000 -0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 0.00000 -0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 -0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 0.00000 -0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 -0.00000 -0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 0.00000 -0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 -0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 -0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 -0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 -0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 -0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 -0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 -0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 -0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 -0.00000 0.00000 1.88657 D64 -1.23761 0.00000 0.00000 -0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 -0.00000 0.00000 -2.23446 D66 0.92454 0.00000 0.00000 -0.00000 0.00000 0.92454 D67 -0.14732 0.00000 0.00000 -0.00000 0.00000 -0.14732 D68 3.01168 0.00000 0.00000 -0.00000 0.00000 3.01168 D69 -0.00364 0.00000 0.00000 -0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 -0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 -0.00000 0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 -0.00000 0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 -0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 -0.00000 0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 -0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 -0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 -0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 -0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 -0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 -0.00000 -0.00000 -0.00000 0.00368 D86 -3.12477 -0.00000 0.00000 -0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 -0.00000 -0.00000 -0.00000 3.12872 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D89 -2.95828 0.00000 0.00004 0.00000 0.00004 -2.95824 D90 0.18617 0.00000 0.00004 0.00000 0.00004 0.18621 D91 0.20047 0.00000 0.00004 -0.00000 0.00004 0.20051 D92 -2.93826 0.00000 0.00004 -0.00000 0.00004 -2.93822 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 -0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 -0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00000 0.00000 -3.11829 D105 3.13129 -0.00000 -0.00000 0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 -0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 -0.00000 -0.00000 -0.00000 -0.00753 D108 3.13730 0.00000 -0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 -0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 -0.00000 -0.00000 -0.00000 3.12315 D112 -0.01171 -0.00000 -0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 -0.00000 0.00000 0.00140 D114 -3.13818 0.00000 0.00000 -0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 -0.00000 0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 -0.00000 0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 -0.00000 0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.773241D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666341 2.622482 2 9 0 -3.555399 -0.966414 1.769293 3 9 0 -6.962337 -0.892108 -1.447336 4 8 0 -0.771058 0.250110 -1.225934 5 7 0 -2.107291 1.983594 0.748231 6 7 0 1.548477 -1.080828 0.259654 7 7 0 -1.831404 2.689223 -0.369659 8 7 0 -3.692640 3.487774 0.625288 9 7 0 8.589021 0.983216 -1.724637 10 6 0 -1.492579 -0.226752 -0.115882 11 6 0 -0.878225 -1.597555 0.293009 12 6 0 -1.353534 0.788751 1.046297 13 6 0 -2.971504 -0.419542 -0.464817 14 6 0 -0.803505 -2.546898 -0.904052 15 6 0 0.481441 -1.427268 0.908637 16 6 0 -3.932299 -0.775423 0.481623 17 6 0 -3.422677 -0.232974 -1.772410 18 6 0 2.645160 -0.978009 1.082925 19 6 0 -5.275447 -0.939934 0.183823 20 6 0 -4.760320 -0.388425 -2.123522 21 6 0 -3.225110 2.461878 1.316285 22 6 0 2.398284 -1.257581 2.404486 23 6 0 -5.667544 -0.739279 -1.133407 24 6 0 3.930255 -0.573914 0.500098 25 6 0 -2.810318 3.580033 -0.396352 26 6 0 5.129163 -0.655837 1.223957 27 6 0 3.962955 -0.088760 -0.816026 28 6 0 6.328587 -0.255203 0.657061 29 6 0 5.157641 0.313097 -1.393435 30 6 0 6.348408 0.233653 -0.657674 31 6 0 7.583538 0.646725 -1.246551 32 1 0 -1.543336 -2.020639 1.053517 33 1 0 -0.298607 1.051321 1.156149 34 1 0 -1.723741 0.385125 1.987499 35 1 0 -0.125567 -2.143514 -1.657500 36 1 0 -1.792199 -2.676835 -1.352166 37 1 0 -0.433340 -3.525585 -0.587635 38 1 0 -0.968635 1.203509 -1.299697 39 1 0 -2.689895 0.035178 -2.525501 40 1 0 -5.988764 -1.212172 0.953024 41 1 0 -5.102123 -0.241717 -3.142311 42 1 0 -3.647409 2.040616 2.217589 43 1 0 3.080203 -1.234542 3.243036 44 1 0 -2.879197 4.322347 -1.179241 45 1 0 5.130926 -1.048358 2.236125 46 1 0 3.033771 -0.031079 -1.373142 47 1 0 7.253808 -0.322598 1.220377 48 1 0 5.177854 0.690754 -2.410802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559710 4.266599 6.299652 0.000000 5 N 4.998814 3.441240 6.054886 2.947509 0.000000 6 N 2.562493 5.323688 8.682361 3.059185 4.795209 7 N 5.880283 4.572850 6.349314 2.794067 1.350446 8 N 7.090411 4.600802 5.845516 4.737629 2.188837 9 N 9.348665 12.786537 15.666476 9.401981 11.023925 10 C 3.819912 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595655 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952129 4.149413 6.400368 2.815655 4.995524 15 C 1.750866 4.153215 7.826036 2.989774 4.285002 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226159 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935472 4.302285 5.609715 19 C 6.538954 2.339440 2.347033 4.867560 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876631 3.473830 5.731814 4.168592 1.341998 22 C 1.713969 5.994546 10.128738 5.049536 5.792115 23 C 7.491777 3.597001 1.341043 4.996301 4.861070 24 C 3.977937 7.602626 11.069883 5.075485 6.561584 25 C 7.021409 5.090712 6.192242 3.991888 2.086369 26 C 4.708572 8.707208 12.385314 6.452544 7.717459 27 C 4.964609 7.998737 10.972963 4.763795 6.602230 28 C 6.082430 9.971763 13.471555 7.362471 8.728377 29 C 6.284088 9.357193 12.179873 5.931400 7.756064 30 C 6.762601 10.267216 13.381586 7.142128 8.748583 31 C 8.187967 11.652186 14.628424 8.364030 9.983914 32 H 2.799623 2.381621 6.073996 3.308868 4.055259 33 H 3.260588 3.879935 7.413525 2.557238 2.075300 34 H 3.274408 2.286754 6.393146 3.354398 2.058640 35 H 4.394229 4.989210 6.953532 2.516415 5.171827 36 H 4.824114 3.972142 5.470341 3.102527 5.121577 37 H 3.893257 4.674582 7.092397 3.844132 5.910813 38 H 5.154292 4.562742 6.351210 0.976446 2.469631 39 H 6.420027 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390486 42 H 5.764203 3.041655 5.746416 4.830854 2.129372 43 H 2.451573 6.802575 11.089160 6.083428 6.594736 44 H 7.967108 6.092790 6.628306 4.585798 3.127419 45 H 4.443003 8.699246 12.642757 6.964574 7.987387 46 H 4.885013 7.359817 10.033397 3.818045 5.915205 47 H 6.789381 10.842267 14.475490 8.408978 9.652544 48 H 7.107215 9.822887 12.280796 6.081747 8.045140 6 7 8 9 10 6 N 0.000000 7 N 5.102246 0.000000 8 N 6.962408 2.256502 0.000000 9 N 7.600457 10.645735 12.752810 0.000000 10 C 3.180959 2.946543 4.380332 10.280602 0.000000 11 C 2.481331 4.441188 5.821677 10.017985 1.556832 12 C 3.540594 2.417661 3.596303 10.323289 1.549594 13 C 4.625191 3.312598 4.120132 11.713267 1.531712 14 C 3.005893 5.362753 6.863181 10.067502 2.545410 15 C 1.296058 4.891707 6.454524 8.858748 2.527377 16 C 5.493764 4.140316 4.272345 12.835258 2.571047 17 C 5.436959 3.610969 4.434614 12.073206 2.543502 18 C 1.375158 5.966424 7.766618 6.859905 4.372918 19 C 6.825800 5.033742 4.722793 14.126719 3.861158 20 C 6.779371 4.596358 4.870403 13.425551 3.838605 21 C 6.037745 2.199207 1.322319 12.288504 3.504496 22 C 2.313810 6.415871 7.923591 7.771490 4.749072 23 C 7.357190 5.201337 4.986104 14.372411 4.327629 24 C 2.446966 6.678417 8.638375 5.392420 5.468737 25 C 6.415065 1.323830 1.353053 11.766594 4.038157 26 C 3.732534 7.885337 9.764842 4.832320 6.769546 27 C 2.823294 6.441353 8.571879 4.834790 5.502009 28 C 4.867139 8.735517 10.697471 3.509377 7.859319 29 C 4.207350 7.452573 9.616720 3.511854 6.793307 30 C 5.060503 8.545297 10.632871 2.592412 7.873157 31 C 6.455621 9.673772 11.778265 1.163095 9.187887 32 H 3.327577 4.928612 5.928364 10.927303 2.141985 33 H 2.959980 2.712984 4.211601 9.343098 2.162661 34 H 3.980186 3.297977 3.919007 10.976827 2.202735 35 H 2.758116 5.284294 7.046030 9.258779 2.814122 36 H 4.037985 5.455405 6.747178 11.013830 2.760630 37 H 3.259192 6.373848 7.828246 10.150126 3.496690 38 H 3.739736 1.953634 4.042726 9.569634 1.929140 39 H 5.192914 3.525425 4.780522 11.346987 2.703412 40 H 7.570206 5.852693 5.241096 14.983371 4.725388 41 H 7.517177 5.193805 5.485485 13.818744 4.710446 42 H 6.369784 3.226828 2.152147 12.899204 3.902478 43 H 3.357138 7.250613 8.661656 7.742306 5.762665 44 H 7.132252 2.102471 2.148144 11.956892 4.873165 45 H 4.091629 8.320677 10.051199 5.636786 7.076567 46 H 2.444195 5.663652 7.849883 5.658016 4.701791 47 H 5.835126 9.702595 11.605938 3.487270 8.848393 48 H 4.841716 7.569006 9.784009 3.491764 7.113590 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371766 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396943 5.990151 5.387964 22 C 3.912727 4.484227 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483942 6.970593 5.317216 3.576232 25 C 5.569167 3.463338 4.003407 6.467174 6.132841 26 C 6.151603 6.644077 8.278201 6.580356 4.721849 27 C 5.190708 5.701169 6.951222 5.363705 4.109380 28 C 7.339795 7.762495 9.368955 7.652168 5.968764 29 C 6.551822 6.969501 8.214749 6.629806 5.495021 30 C 7.515408 7.907691 9.344764 7.677371 6.295498 31 C 8.888671 9.227599 10.637525 8.981036 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741754 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173320 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727193 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473932 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863730 3.701963 6.235200 5.548602 43 H 4.950110 5.345784 7.143918 5.831278 3.498589 44 H 6.420019 4.446006 4.796293 7.181278 6.979341 45 H 6.339339 6.843894 8.563870 6.879230 4.850104 46 H 4.531404 5.076835 6.085991 4.612382 3.697329 47 H 8.283447 8.680538 10.363700 8.624442 6.868947 48 H 7.015914 7.390546 8.451725 6.966300 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417147 4.103815 6.807888 4.130215 4.723703 22 C 6.633713 7.237394 1.373183 7.994898 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865157 7.703645 1.467805 9.218403 9.079862 25 C 4.582541 4.099700 7.261284 5.181077 4.747029 26 C 9.092604 9.071439 2.508776 10.460330 10.444090 27 C 8.030593 7.448693 2.476563 9.331252 8.825807 28 C 10.275563 10.049377 3.777757 11.633848 11.432990 29 C 9.344931 8.606026 3.756578 10.625778 9.969510 30 C 10.392746 9.845531 4.267536 11.713216 11.222279 31 C 11.731307 11.053830 5.696823 13.035219 12.418190 32 H 2.754046 3.835822 4.316415 3.981576 4.806941 33 H 4.122584 4.470535 3.576213 5.447885 5.721538 34 H 2.914149 4.171972 4.665156 4.198053 5.169109 35 H 4.575885 3.812388 4.067587 5.600031 4.977796 36 H 3.399732 2.967747 5.339086 4.184388 3.826428 37 H 4.577053 4.602295 4.331059 5.543171 5.560888 38 H 3.984041 2.882580 4.847208 5.034264 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320364 4.597805 7.070784 3.958584 5.097456 43 H 7.550587 8.273167 2.218366 8.902947 9.538850 44 H 5.463951 4.625816 7.983087 5.940670 5.159619 45 H 9.235519 9.481420 2.741140 10.607370 10.829533 46 H 7.247091 6.471932 2.660819 8.502544 7.838279 47 H 11.219616 11.088379 4.657048 12.587207 12.470977 48 H 9.670092 8.673520 4.626602 10.893242 10.000723 21 22 23 24 25 21 C 0.000000 22 C 6.829430 0.000000 23 C 4.713161 8.822863 0.000000 24 C 7.815462 2.537919 9.737219 0.000000 25 C 2.086972 7.640467 5.231008 7.968327 0.000000 26 C 8.917541 3.035366 11.051381 1.402877 9.143487 27 C 7.919645 3.766436 9.657661 1.403077 7.714492 28 C 9.954408 4.416508 12.138669 2.424502 9.966860 29 C 9.068096 4.950282 10.879327 2.424609 8.669223 30 C 10.025654 5.215754 12.064660 2.800011 9.754425 31 C 11.255655 6.621428 13.323850 4.229328 10.833253 32 H 4.794827 4.236005 4.840828 5.688540 5.922405 33 H 3.252650 3.763322 6.105228 4.577670 3.887588 34 H 2.649063 4.456843 5.153439 5.924508 4.131686 35 H 6.297634 4.863582 5.741085 4.854747 6.446500 36 H 5.964917 5.804039 4.338234 6.371785 6.410814 37 H 6.875216 4.702629 5.954684 5.379264 7.495093 38 H 3.676756 5.578000 5.087419 5.513403 3.139378 39 H 4.575440 7.201775 3.376996 7.304220 4.136879 40 H 4.611765 8.511837 2.163332 9.949847 5.906654 41 H 5.541812 9.383764 2.145451 9.744811 5.234350 42 H 1.080808 6.889371 4.799786 8.197959 3.146937 43 H 7.558628 1.081069 9.793959 2.946647 8.433476 44 H 3.131877 8.475288 5.779017 8.553490 1.081059 45 H 9.109950 2.745806 11.316193 2.163446 9.561135 46 H 7.254064 4.022266 8.733379 2.146481 6.938849 47 H 10.842980 5.084528 13.140596 3.409980 10.914714 48 H 9.361510 5.891437 11.013601 3.410165 8.730226 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453131 1.429318 32 H 6.812781 6.127527 8.077197 7.505797 8.383891 33 H 5.690314 4.832201 6.773167 6.067618 6.938396 34 H 6.973442 6.357895 8.186579 7.667420 8.495850 35 H 6.174801 4.652538 7.111893 5.832406 6.968711 36 H 7.656769 6.333039 8.709103 7.565824 8.673105 37 H 6.516039 5.584921 7.613694 6.829632 7.754282 38 H 6.856321 5.120984 7.694556 6.191355 7.408909 39 H 8.699058 6.870086 9.567970 7.933640 9.231419 40 H 11.135134 10.169971 12.358015 11.492374 12.525597 41 H 11.131712 9.360055 12.045603 10.422531 11.726639 42 H 9.235063 8.464910 10.355024 9.672266 10.556922 43 H 2.934249 4.309066 4.265955 5.311101 5.296442 44 H 9.730956 8.148916 10.445537 8.983915 10.106342 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250143 3.316146 0.000000 34 H 9.856619 2.587000 1.779317 0.000000 35 H 8.208812 3.061827 4.260696 4.715315 0.000000 36 H 9.947947 2.505960 4.735146 4.531407 1.776323 37 H 9.061604 2.488038 4.899694 4.856965 1.774671 38 H 8.570443 4.032744 2.550152 3.470676 3.470065 39 H 10.370782 4.283731 4.506146 4.628508 3.475040 40 H 13.874473 4.519463 6.127198 4.670323 6.485315 41 H 12.857263 5.782257 6.574380 6.174249 5.530606 42 H 11.835428 4.719743 3.649635 2.548351 6.702733 43 H 6.631408 5.175814 4.582207 5.222794 5.926082 44 H 11.089794 6.855888 4.776306 5.183149 7.044045 45 H 4.584500 6.847603 5.920711 7.007364 6.632526 46 H 4.601719 5.549498 4.321301 5.839610 3.811122 47 H 2.670963 8.961078 7.676636 9.038016 8.127305 48 H 2.672963 8.032905 6.545592 8.189657 6.060265 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088299 4.639655 2.414608 0.000000 40 H 5.007024 6.211944 6.009323 4.953640 0.000000 41 H 4.482189 6.253615 4.750750 2.505188 4.301126 42 H 6.199944 7.012996 4.499764 5.237893 4.202582 43 H 6.851014 5.680484 6.555426 8.257254 9.353653 44 H 7.085197 8.241496 3.659495 4.497563 6.696780 45 H 7.966017 6.713518 7.401188 9.220216 11.194672 46 H 5.503677 4.984922 4.189135 5.838894 9.392133 47 H 9.694878 8.521753 8.734320 10.631878 13.275109 48 H 7.813003 7.251686 6.267121 7.895848 11.816506 41 42 43 44 45 41 H 0.000000 42 H 6.004478 0.000000 43 H 10.426352 7.552415 0.000000 44 H 5.442952 4.163520 9.270922 0.000000 45 H 11.588508 9.305980 2.292160 10.230897 0.000000 46 H 8.328691 7.862788 4.770699 7.345278 4.296478 47 H 13.103763 11.198917 4.726708 11.402257 2.462742 48 H 10.348069 10.056312 6.330308 8.923076 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4991776326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4448292475 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2370 137. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3342 2802. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000277 -0.000000790 -0.000000511 2 9 0.000000192 -0.000000211 0.000000296 3 9 -0.000000285 0.000000892 0.000000779 4 8 -0.000000159 0.000000366 0.000000203 5 7 0.000000183 -0.000000009 0.000000887 6 7 -0.000000086 -0.000000231 -0.000000504 7 7 0.000000201 0.000000231 0.000000982 8 7 0.000000360 0.000000067 0.000001558 9 7 -0.000000208 -0.000000227 -0.000000942 10 6 -0.000000050 0.000000125 0.000000156 11 6 -0.000000075 -0.000000031 -0.000000294 12 6 0.000000214 -0.000000193 0.000000409 13 6 -0.000000104 0.000000339 0.000000299 14 6 -0.000000309 0.000000298 -0.000000546 15 6 0.000000098 -0.000000239 -0.000000465 16 6 0.000000064 0.000000173 0.000000331 17 6 -0.000000242 0.000000708 0.000000489 18 6 0.000000044 -0.000000512 -0.000000654 19 6 -0.000000046 0.000000331 0.000000547 20 6 -0.000000294 0.000000912 0.000000595 21 6 0.000000401 -0.000000140 0.000001115 22 6 0.000000255 -0.000000815 -0.000000598 23 6 -0.000000205 0.000000716 0.000000626 24 6 0.000000092 -0.000000446 -0.000000665 25 6 0.000000245 0.000000291 0.000001295 26 6 0.000000156 -0.000000719 -0.000000878 27 6 -0.000000151 -0.000000102 -0.000000606 28 6 0.000000055 -0.000000672 -0.000000940 29 6 -0.000000149 -0.000000034 -0.000000664 30 6 -0.000000069 -0.000000325 -0.000000824 31 6 -0.000000026 -0.000000223 -0.000000954 32 1 0.000000012 -0.000000180 -0.000000290 33 1 0.000000268 -0.000000288 0.000000337 34 1 0.000000330 -0.000000404 0.000000364 35 1 -0.000000398 0.000000426 -0.000000520 36 1 -0.000000378 0.000000480 -0.000000425 37 1 -0.000000340 0.000000177 -0.000000851 38 1 -0.000000077 0.000000397 0.000000471 39 1 -0.000000362 0.000000851 0.000000420 40 1 0.000000051 0.000000187 0.000000565 41 1 -0.000000465 0.000001199 0.000000685 42 1 0.000000500 -0.000000300 0.000001041 43 1 0.000000385 -0.000001094 -0.000000754 44 1 0.000000163 0.000000531 0.000001555 45 1 0.000000251 -0.000000983 -0.000001013 46 1 -0.000000202 0.000000118 -0.000000433 47 1 0.000000170 -0.000000881 -0.000001110 48 1 -0.000000288 0.000000234 -0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001558 RMS 0.000000540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000015 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= -2.27D-12 DEPred=-2.77D-11 R= 8.20D-02 Trust test= 8.20D-02 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-1.97590336D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88478 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12487 -0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84285 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01686 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 -0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 -0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12615 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99483 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83183 0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88090 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 -0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04855 D58 3.13723 0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88657 -0.00000 0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 -0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 -0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 -0.00000 -0.00000 -3.12476 D87 3.12872 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95824 -0.00000 0.00000 -0.00001 -0.00001 -2.95825 D90 0.18621 -0.00000 0.00000 -0.00001 -0.00001 0.18620 D91 0.20051 -0.00000 0.00000 -0.00001 -0.00001 0.20051 D92 -2.93822 -0.00000 0.00000 -0.00001 -0.00001 -2.93823 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00000 -0.00000 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11829 -0.00000 0.00000 -0.00000 -0.00000 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00753 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.653857D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666341 2.622481 2 9 0 -3.555399 -0.966416 1.769291 3 9 0 -6.962336 -0.892107 -1.447339 4 8 0 -0.771058 0.250113 -1.225932 5 7 0 -2.107293 1.983594 0.748235 6 7 0 1.548478 -1.080828 0.259654 7 7 0 -1.831406 2.689224 -0.369655 8 7 0 -3.692642 3.487774 0.625294 9 7 0 8.589023 0.983210 -1.724639 10 6 0 -1.492580 -0.226751 -0.115882 11 6 0 -0.878225 -1.597555 0.293008 12 6 0 -1.353535 0.788751 1.046299 13 6 0 -2.971504 -0.419541 -0.464818 14 6 0 -0.803504 -2.546896 -0.904054 15 6 0 0.481441 -1.427268 0.908636 16 6 0 -3.932299 -0.775424 0.481622 17 6 0 -3.422676 -0.232972 -1.772411 18 6 0 2.645160 -0.978008 1.082925 19 6 0 -5.275447 -0.939935 0.183821 20 6 0 -4.760319 -0.388424 -2.123524 21 6 0 -3.225112 2.461876 1.316290 22 6 0 2.398283 -1.257580 2.404486 23 6 0 -5.667544 -0.739279 -1.133409 24 6 0 3.930256 -0.573914 0.500097 25 6 0 -2.810321 3.580033 -0.396347 26 6 0 5.129162 -0.655827 1.223960 27 6 0 3.962957 -0.088770 -0.816030 28 6 0 6.328587 -0.255195 0.657064 29 6 0 5.157644 0.313085 -1.393439 30 6 0 6.348409 0.233650 -0.657675 31 6 0 7.583539 0.646721 -1.246553 32 1 0 -1.543335 -2.020639 1.053516 33 1 0 -0.298608 1.051321 1.156151 34 1 0 -1.723742 0.385124 1.987500 35 1 0 -0.125566 -2.143511 -1.657502 36 1 0 -1.792199 -2.676833 -1.352168 37 1 0 -0.433339 -3.525583 -0.587638 38 1 0 -0.968636 1.203512 -1.299695 39 1 0 -2.689894 0.035181 -2.525501 40 1 0 -5.988764 -1.212174 0.953021 41 1 0 -5.102122 -0.241714 -3.142312 42 1 0 -3.647410 2.040613 2.217593 43 1 0 3.080203 -1.234541 3.243036 44 1 0 -2.879200 4.322348 -1.179235 45 1 0 5.130924 -1.048340 2.236131 46 1 0 3.033774 -0.031096 -1.373148 47 1 0 7.253806 -0.322583 1.220383 48 1 0 5.177858 0.690734 -2.410810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559709 4.266599 6.299652 0.000000 5 N 4.998813 3.441239 6.054886 2.947510 0.000000 6 N 2.562493 5.323688 8.682361 3.059185 4.795211 7 N 5.880282 4.572849 6.349313 2.794068 1.350446 8 N 7.090409 4.600801 5.845516 4.737630 2.188836 9 N 9.348665 12.786539 15.666476 9.401982 11.023930 10 C 3.819912 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595653 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952129 4.149413 6.400367 2.815656 4.995524 15 C 1.750866 4.153215 7.826036 2.989773 4.285003 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226159 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238443 9.935472 4.302285 5.609716 19 C 6.538955 2.339440 2.347034 4.867559 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876629 3.473829 5.731814 4.168593 1.341998 22 C 1.713969 5.994547 10.128738 5.049535 5.792115 23 C 7.491777 3.597001 1.341043 4.996301 4.861070 24 C 3.977937 7.602628 11.069883 5.075486 6.561586 25 C 7.021408 5.090710 6.192241 3.991889 2.086369 26 C 4.708572 8.707208 12.385314 6.452543 7.717457 27 C 4.964610 7.998740 10.972964 4.763798 6.602238 28 C 6.082430 9.971763 13.471555 7.362470 8.728376 29 C 6.284088 9.357196 12.179874 5.931403 7.756073 30 C 6.762602 10.267218 13.381586 7.142129 8.748588 31 C 8.187967 11.652188 14.628424 8.364031 9.983918 32 H 2.799623 2.381622 6.073996 3.308868 4.055259 33 H 3.260586 3.879935 7.413525 2.557238 2.075300 34 H 3.274407 2.286754 6.393146 3.354398 2.058640 35 H 4.394229 4.989210 6.953532 2.516415 5.171827 36 H 4.824115 3.972142 5.470341 3.102527 5.121577 37 H 3.893258 4.674582 7.092397 3.844133 5.910813 38 H 5.154291 4.562742 6.351210 0.976446 2.469632 39 H 6.420027 4.494167 4.502894 2.327446 3.853969 40 H 6.955487 2.578363 2.609984 5.840426 5.031966 41 H 8.335921 5.200134 2.599297 4.761566 5.390487 42 H 5.764201 3.041655 5.746418 4.830855 2.129372 43 H 2.451573 6.802575 11.089160 6.083427 6.594735 44 H 7.967107 6.092789 6.628305 4.585798 3.127419 45 H 4.443003 8.699245 12.642757 6.964572 7.987380 46 H 4.885013 7.359821 10.033398 3.818050 5.915219 47 H 6.789380 10.842267 14.475490 8.408976 9.652541 48 H 7.107216 9.822891 12.280797 6.081751 8.045152 6 7 8 9 10 6 N 0.000000 7 N 5.102248 0.000000 8 N 6.962410 2.256502 0.000000 9 N 7.600457 10.645742 12.752816 0.000000 10 C 3.180959 2.946543 4.380332 10.280604 0.000000 11 C 2.481331 4.441188 5.821677 10.017985 1.556832 12 C 3.540595 2.417661 3.596303 10.323293 1.549594 13 C 4.625191 3.312597 4.120132 11.713268 1.531712 14 C 3.005892 5.362753 6.863182 10.067501 2.545410 15 C 1.296058 4.891707 6.454525 8.858748 2.527377 16 C 5.493765 4.140315 4.272345 12.835259 2.571047 17 C 5.436959 3.610969 4.434616 12.073206 2.543502 18 C 1.375158 5.966425 7.766619 6.859905 4.372918 19 C 6.825800 5.033741 4.722793 14.126721 3.861158 20 C 6.779371 4.596357 4.870404 13.425551 3.838605 21 C 6.037746 2.199207 1.322319 12.288510 3.504497 22 C 2.313810 6.415871 7.923590 7.771491 4.749071 23 C 7.357190 5.201337 4.986105 14.372412 4.327629 24 C 2.446966 6.678420 8.638377 5.392421 5.468738 25 C 6.415067 1.323830 1.353053 11.766601 4.038157 26 C 3.732535 7.885334 9.764838 4.832320 6.769546 27 C 2.823293 6.441363 8.571889 4.834790 5.502011 28 C 4.867139 8.735516 10.697469 3.509377 7.859319 29 C 4.207350 7.452583 9.616730 3.511854 6.793309 30 C 5.060503 8.545302 10.632876 2.592412 7.873158 31 C 6.455621 9.673777 11.778271 1.163095 9.187889 32 H 3.327577 4.928611 5.928364 10.927303 2.141985 33 H 2.959982 2.712984 4.211601 9.343103 2.162661 34 H 3.980187 3.297977 3.919007 10.976830 2.202735 35 H 2.758116 5.284294 7.046031 9.258777 2.814123 36 H 4.037985 5.455405 6.747178 11.013828 2.760630 37 H 3.259191 6.373848 7.828246 10.150123 3.496690 38 H 3.739737 1.953635 4.042727 9.569637 1.929140 39 H 5.192914 3.525425 4.780524 11.346987 2.703412 40 H 7.570207 5.852692 5.241096 14.983373 4.725388 41 H 7.517177 5.193804 5.485486 13.818744 4.710446 42 H 6.369786 3.226828 2.152147 12.899209 3.902479 43 H 3.357138 7.250612 8.661655 7.742307 5.762665 44 H 7.132254 2.102471 2.148145 11.956900 4.873165 45 H 4.091631 8.320670 10.051191 5.636786 7.076565 46 H 2.444194 5.663667 7.849898 5.658017 4.701795 47 H 5.835127 9.702592 11.605933 3.487270 8.848392 48 H 4.841716 7.569020 9.784024 3.491764 7.113594 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371767 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799371 2.524884 3.396943 5.990151 5.387964 22 C 3.912727 4.484226 6.145716 4.781236 2.437343 23 C 5.070392 5.069188 2.796047 5.194128 6.515620 24 C 4.920591 5.483944 6.970594 5.317215 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132841 26 C 6.151603 6.644076 8.278200 6.580358 4.721849 27 C 5.190707 5.701176 6.951224 5.363701 4.109380 28 C 7.339796 7.762495 9.368955 7.652170 5.968765 29 C 6.551821 6.969508 8.214751 6.629802 5.495021 30 C 7.515408 7.907694 9.344765 7.677370 6.295498 31 C 8.888671 9.227602 10.637526 8.981034 7.706235 32 H 1.095328 2.815803 2.628406 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176905 2.610200 34 H 2.741754 1.088957 2.866751 4.219557 3.051482 35 H 2.160799 4.173320 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413268 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473932 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960714 2.863730 3.701964 6.235201 5.548602 43 H 4.950110 5.345783 7.143917 5.831278 3.498589 44 H 6.420020 4.446006 4.796293 7.181278 6.979341 45 H 6.339340 6.843889 8.563869 6.879235 4.850105 46 H 4.531402 5.076845 6.085994 4.612375 3.697328 47 H 8.283447 8.680535 10.363699 8.624444 6.868947 48 H 7.015913 7.390556 8.451728 6.966294 6.128702 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417147 4.103816 6.807889 4.130215 4.723705 22 C 6.633713 7.237393 1.373183 7.994898 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865158 7.703645 1.467805 9.218404 9.079862 25 C 4.582540 4.099700 7.261285 5.181076 4.747029 26 C 9.092604 9.071438 2.508776 10.460330 10.444089 27 C 8.030596 7.448694 2.476563 9.331254 8.825808 28 C 10.275563 10.049377 3.777757 11.633848 11.432990 29 C 9.344933 8.606027 3.756578 10.625780 9.969510 30 C 10.392747 9.845532 4.267536 11.713217 11.222279 31 C 11.731309 11.053830 5.696824 13.035220 12.418190 32 H 2.754046 3.835823 4.316415 3.981576 4.806942 33 H 4.122584 4.470535 3.576214 5.447885 5.721538 34 H 2.914149 4.171972 4.665157 4.198053 5.169110 35 H 4.575885 3.812387 4.067586 5.600030 4.977795 36 H 3.399731 2.967746 5.339086 4.184387 3.826427 37 H 4.577053 4.602295 4.331059 5.543170 5.560888 38 H 3.984040 2.882579 4.847208 5.034263 4.194022 39 H 3.353123 1.084445 6.519977 3.869930 2.151205 40 H 2.154534 3.869318 8.638076 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320365 4.597807 7.070784 3.958586 5.097458 43 H 7.550587 8.273166 2.218366 8.902947 9.538850 44 H 5.463949 4.625816 7.983089 5.940669 5.159619 45 H 9.235518 9.481419 2.741141 10.607369 10.829532 46 H 7.247094 6.471933 2.660819 8.502547 7.838280 47 H 11.219616 11.088378 4.657048 12.587206 12.470976 48 H 9.670095 8.673522 4.626602 10.893245 10.000724 21 22 23 24 25 21 C 0.000000 22 C 6.829429 0.000000 23 C 4.713162 8.822863 0.000000 24 C 7.815464 2.537919 9.737220 0.000000 25 C 2.086972 7.640467 5.231007 7.968329 0.000000 26 C 8.917538 3.035366 11.051381 1.402877 9.143485 27 C 7.919654 3.766436 9.657662 1.403077 7.714503 28 C 9.954406 4.416508 12.138669 2.424502 9.966859 29 C 9.068105 4.950283 10.879328 2.424609 8.669234 30 C 10.025659 5.215754 12.064661 2.800012 9.754431 31 C 11.255660 6.621429 13.323850 4.229328 10.833259 32 H 4.794827 4.236005 4.840828 5.688540 5.922405 33 H 3.252650 3.763321 6.105228 4.577672 3.887588 34 H 2.649063 4.456842 5.153439 5.924509 4.131686 35 H 6.297635 4.863582 5.741085 4.854746 6.446501 36 H 5.964917 5.804039 4.338234 6.371785 6.410815 37 H 6.875216 4.702630 5.954684 5.379264 7.495093 38 H 3.676756 5.577999 5.087418 5.513405 3.139378 39 H 4.575441 7.201774 3.376996 7.304220 4.136880 40 H 4.611765 8.511838 2.163332 9.949848 5.906652 41 H 5.541813 9.383764 2.145451 9.744811 5.234350 42 H 1.080808 6.889370 4.799787 8.197961 3.146937 43 H 7.558627 1.081069 9.793958 2.946647 8.433475 44 H 3.131877 8.475287 5.779016 8.553493 1.081059 45 H 9.109943 2.745806 11.316193 2.163446 9.561127 46 H 7.254077 4.022267 8.733380 2.146481 6.938865 47 H 10.842976 5.084527 13.140595 3.409980 10.914710 48 H 9.361523 5.891438 11.013602 3.410166 8.730242 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812781 6.127526 8.077198 7.505797 8.383891 33 H 5.690311 4.832209 6.773166 6.067626 6.938399 34 H 6.973440 6.357901 8.186578 7.667425 8.495853 35 H 6.174803 4.652533 7.111894 5.832401 6.968709 36 H 7.656771 6.333035 8.709104 7.565820 8.673104 37 H 6.516042 5.584914 7.613695 6.829625 7.754280 38 H 6.856319 5.120989 7.694555 6.191361 7.408911 39 H 8.699057 6.870087 9.567969 7.933641 9.231419 40 H 11.135135 10.169972 12.358015 11.492376 12.525598 41 H 11.131711 9.360055 12.045602 10.422531 11.726639 42 H 9.235059 8.464918 10.355023 9.672274 10.556926 43 H 2.934248 4.309067 4.265955 5.311103 5.296443 44 H 9.730953 8.148927 10.445537 8.983927 10.106347 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250147 3.316145 0.000000 34 H 9.856622 2.587000 1.779317 0.000000 35 H 8.208811 3.061827 4.260697 4.715315 0.000000 36 H 9.947946 2.505960 4.735146 4.531407 1.776323 37 H 9.061601 2.488038 4.899694 4.856964 1.774671 38 H 8.570445 4.032744 2.550152 3.470676 3.470065 39 H 10.370782 4.283731 4.506146 4.628508 3.475039 40 H 13.874474 4.519464 6.127198 4.670324 6.485315 41 H 12.857263 5.782257 6.574380 6.174249 5.530605 42 H 11.835432 4.719743 3.649635 2.548350 6.702734 43 H 6.631409 5.175814 4.582207 5.222793 5.926082 44 H 11.089801 6.855888 4.776306 5.183149 7.044045 45 H 4.584500 6.847604 5.920705 7.007359 6.632531 46 H 4.601719 5.549496 4.321314 5.839619 3.811113 47 H 2.670963 8.961079 7.676633 9.038013 8.127308 48 H 2.672963 8.032904 6.545602 8.189665 6.060258 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812267 0.000000 39 H 3.088298 4.639655 2.414608 0.000000 40 H 5.007024 6.211944 6.009323 4.953640 0.000000 41 H 4.482188 6.253614 4.750750 2.505188 4.301126 42 H 6.199944 7.012996 4.499765 5.237894 4.202583 43 H 6.851014 5.680485 6.555425 8.257253 9.353653 44 H 7.085197 8.241496 3.659496 4.497563 6.696778 45 H 7.966022 6.713525 7.401184 9.220215 11.194672 46 H 5.503670 4.984911 4.189145 5.838895 9.392136 47 H 9.694881 8.521757 8.734317 10.631877 13.275109 48 H 7.812997 7.251677 6.267129 7.895849 11.816509 41 42 43 44 45 41 H 0.000000 42 H 6.004480 0.000000 43 H 10.426351 7.552413 0.000000 44 H 5.442951 4.163520 9.270921 0.000000 45 H 11.588508 9.305972 2.292157 10.230890 0.000000 46 H 8.328692 7.862800 4.770701 7.345295 4.296478 47 H 13.103762 11.198912 4.726707 11.402253 2.462742 48 H 10.348069 10.056324 6.330310 8.923093 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631487 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4990775144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4447291343 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2276. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2276. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3610 233. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000242 -0.000000717 -0.000000511 2 9 0.000000194 -0.000000211 0.000000286 3 9 -0.000000266 0.000000894 0.000000781 4 8 -0.000000146 0.000000367 0.000000178 5 7 0.000000293 -0.000000074 0.000000870 6 7 -0.000000022 -0.000000190 -0.000000460 7 7 0.000000135 0.000000204 0.000000959 8 7 0.000000326 0.000000081 0.000001430 9 7 -0.000000186 -0.000000218 -0.000000958 10 6 -0.000000029 0.000000140 0.000000193 11 6 -0.000000051 -0.000000043 -0.000000288 12 6 0.000000223 -0.000000198 0.000000406 13 6 -0.000000074 0.000000336 0.000000347 14 6 -0.000000321 0.000000293 -0.000000534 15 6 0.000000042 -0.000000311 -0.000000451 16 6 0.000000013 0.000000159 0.000000382 17 6 -0.000000272 0.000000714 0.000000421 18 6 0.000000105 -0.000000481 -0.000000625 19 6 -0.000000055 0.000000339 0.000000510 20 6 -0.000000340 0.000000904 0.000000597 21 6 0.000000407 -0.000000092 0.000001109 22 6 0.000000273 -0.000000853 -0.000000692 23 6 -0.000000184 0.000000714 0.000000656 24 6 0.000000039 -0.000000438 -0.000000700 25 6 0.000000262 0.000000344 0.000001391 26 6 0.000000092 -0.000000737 -0.000000908 27 6 -0.000000132 -0.000000102 -0.000000541 28 6 0.000000071 -0.000000712 -0.000000872 29 6 -0.000000267 -0.000000030 -0.000000684 30 6 -0.000000122 -0.000000337 -0.000000818 31 6 0.000000052 -0.000000195 -0.000000980 32 1 0.000000005 -0.000000177 -0.000000288 33 1 0.000000255 -0.000000289 0.000000331 34 1 0.000000326 -0.000000409 0.000000369 35 1 -0.000000385 0.000000435 -0.000000535 36 1 -0.000000388 0.000000477 -0.000000431 37 1 -0.000000338 0.000000175 -0.000000853 38 1 -0.000000079 0.000000405 0.000000477 39 1 -0.000000344 0.000000855 0.000000407 40 1 0.000000066 0.000000191 0.000000562 41 1 -0.000000458 0.000001199 0.000000686 42 1 0.000000479 -0.000000321 0.000001087 43 1 0.000000389 -0.000001098 -0.000000762 44 1 0.000000160 0.000000513 0.000001572 45 1 0.000000264 -0.000001003 -0.000001007 46 1 -0.000000176 0.000000134 -0.000000430 47 1 0.000000196 -0.000000892 -0.000001113 48 1 -0.000000274 0.000000254 -0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001572 RMS 0.000000541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000023 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 Trust test= 0.00D+00 RLast= 1.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.10076077D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 -0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 -0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 -0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 -0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75878 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 0.00000 0.00000 -0.00000 -0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99060 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99483 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 0.00000 0.00000 -0.83183 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88090 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00000 1.88657 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92454 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01168 0.00000 0.00000 0.00000 0.00000 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95825 0.00000 0.00000 0.00004 0.00004 -2.95821 D90 0.18620 0.00000 0.00000 0.00004 0.00004 0.18624 D91 0.20051 0.00000 0.00000 0.00004 0.00004 0.20054 D92 -2.93823 0.00000 0.00000 0.00004 0.00004 -2.93819 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.563965D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666337 2.622485 2 9 0 -3.555398 -0.966408 1.769296 3 9 0 -6.962338 -0.892111 -1.447332 4 8 0 -0.771059 0.250105 -1.225936 5 7 0 -2.107289 1.983596 0.748224 6 7 0 1.548477 -1.080828 0.259656 7 7 0 -1.831401 2.689222 -0.369668 8 7 0 -3.692639 3.487775 0.625273 9 7 0 8.589019 0.983225 -1.724633 10 6 0 -1.492579 -0.226753 -0.115882 11 6 0 -0.878226 -1.597556 0.293013 12 6 0 -1.353533 0.788753 1.046293 13 6 0 -2.971504 -0.419544 -0.464816 14 6 0 -0.803506 -2.546902 -0.904046 15 6 0 0.481441 -1.427267 0.908640 16 6 0 -3.932299 -0.775421 0.481626 17 6 0 -3.422678 -0.232980 -1.772410 18 6 0 2.645160 -0.978009 1.082927 19 6 0 -5.275447 -0.939932 0.183827 20 6 0 -4.760321 -0.388432 -2.123520 21 6 0 -3.225109 2.461881 1.316274 22 6 0 2.398285 -1.257579 2.404488 23 6 0 -5.667545 -0.739282 -1.133404 24 6 0 3.930255 -0.573914 0.500099 25 6 0 -2.810315 3.580031 -0.396366 26 6 0 5.129168 -0.655868 1.223947 27 6 0 3.962949 -0.088728 -0.816013 28 6 0 6.328591 -0.255232 0.657052 29 6 0 5.157635 0.313132 -1.393421 30 6 0 6.348407 0.233658 -0.657671 31 6 0 7.583536 0.646732 -1.246547 32 1 0 -1.543336 -2.020637 1.053523 33 1 0 -0.298605 1.051323 1.156143 34 1 0 -1.723739 0.385131 1.987497 35 1 0 -0.125568 -2.143520 -1.657495 36 1 0 -1.792201 -2.676841 -1.352158 37 1 0 -0.433341 -3.525588 -0.587625 38 1 0 -0.968633 1.203504 -1.299701 39 1 0 -2.689896 0.035168 -2.525502 40 1 0 -5.988764 -1.212167 0.953030 41 1 0 -5.102124 -0.241727 -3.142309 42 1 0 -3.647409 2.040622 2.217579 43 1 0 3.080205 -1.234537 3.243037 44 1 0 -2.879193 4.322343 -1.179257 45 1 0 5.130933 -1.048418 2.236104 46 1 0 3.033762 -0.031024 -1.373121 47 1 0 7.253816 -0.322652 1.220359 48 1 0 5.177844 0.690814 -2.410780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559711 4.266599 6.299651 0.000000 5 N 4.998816 3.441240 6.054887 2.947509 0.000000 6 N 2.562494 5.323687 8.682361 3.059185 4.795208 7 N 5.880284 4.572851 6.349316 2.794067 1.350446 8 N 7.090413 4.600801 5.845513 4.737628 2.188836 9 N 9.348664 12.786535 15.666477 9.401980 11.023919 10 C 3.819913 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595656 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827262 14 C 3.952128 4.149413 6.400368 2.815655 4.995524 15 C 1.750866 4.153215 7.826036 2.989774 4.285002 16 C 5.223333 1.355221 3.593833 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935471 4.302285 5.609715 19 C 6.538955 2.339440 2.347034 4.867559 4.347733 20 C 7.382438 4.115813 2.357923 4.138550 4.572965 21 C 5.876634 3.473828 5.731811 4.168591 1.341998 22 C 1.713969 5.994547 10.128738 5.049537 5.792117 23 C 7.491777 3.597001 1.341043 4.996301 4.861070 24 C 3.977936 7.602626 11.069883 5.075485 6.561582 25 C 7.021411 5.090712 6.192243 3.991887 2.086369 26 C 4.708572 8.707211 12.385315 6.452548 7.717473 27 C 4.964608 7.998731 10.972962 4.763788 6.602209 28 C 6.082429 9.971766 13.471557 7.362475 8.728387 29 C 6.284086 9.357187 12.179871 5.931394 7.756044 30 C 6.762600 10.267214 13.381586 7.142128 8.748578 31 C 8.187966 11.652184 14.628424 8.364030 9.983908 32 H 2.799623 2.381622 6.073995 3.308868 4.055259 33 H 3.260590 3.879935 7.413525 2.557238 2.075300 34 H 3.274410 2.286754 6.393146 3.354398 2.058640 35 H 4.394228 4.989211 6.953532 2.516414 5.171826 36 H 4.824114 3.972143 5.470341 3.102527 5.121577 37 H 3.893256 4.674583 7.092397 3.844132 5.910813 38 H 5.154293 4.562742 6.351212 0.976446 2.469631 39 H 6.420028 4.494167 4.502894 2.327446 3.853969 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390487 42 H 5.764206 3.041653 5.746411 4.830853 2.129372 43 H 2.451574 6.802575 11.089160 6.083429 6.594738 44 H 7.967110 6.092791 6.628308 4.585797 3.127420 45 H 4.443003 8.699252 12.642758 6.964581 7.987413 46 H 4.885011 7.359807 10.033393 3.818030 5.915167 47 H 6.789381 10.842272 14.475492 8.408984 9.652563 48 H 7.107214 9.822879 12.280794 6.081737 8.045108 6 7 8 9 10 6 N 0.000000 7 N 5.102245 0.000000 8 N 6.962407 2.256502 0.000000 9 N 7.600458 10.645728 12.752802 0.000000 10 C 3.180958 2.946543 4.380331 10.280601 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540592 2.417661 3.596303 10.323285 1.549594 13 C 4.625190 3.312599 4.120130 11.713266 1.531712 14 C 3.005893 5.362753 6.863180 10.067506 2.545410 15 C 1.296058 4.891706 6.454524 8.858749 2.527377 16 C 5.493764 4.140317 4.272343 12.835257 2.571047 17 C 5.436958 3.610971 4.434612 12.073206 2.543502 18 C 1.375158 5.966423 7.766619 6.859905 4.372918 19 C 6.825799 5.033743 4.722791 14.126719 3.861158 20 C 6.779371 4.596360 4.870400 13.425552 3.838605 21 C 6.037744 2.199207 1.322319 12.288498 3.504495 22 C 2.313810 6.415873 7.923594 7.771489 4.749073 23 C 7.357189 5.201339 4.986102 14.372411 4.327629 24 C 2.446966 6.678415 8.638373 5.392420 5.468737 25 C 6.415064 1.323831 1.353053 11.766585 4.038156 26 C 3.732532 7.885350 9.764858 4.832320 6.769550 27 C 2.823297 6.441329 8.571856 4.834790 5.502002 28 C 4.867138 8.735527 10.697484 3.509378 7.859322 29 C 4.207353 7.452550 9.616696 3.511854 6.793301 30 C 5.060503 8.545291 10.632865 2.592412 7.873156 31 C 6.455622 9.673765 11.778258 1.163095 9.187886 32 H 3.327577 4.928612 5.928364 10.927304 2.141985 33 H 2.959978 2.712983 4.211601 9.343093 2.162661 34 H 3.980185 3.297977 3.919007 10.976822 2.202735 35 H 2.758117 5.284293 7.046028 9.258784 2.814122 36 H 4.037985 5.455405 6.747176 11.013834 2.760630 37 H 3.259193 6.373848 7.828244 10.150131 3.496690 38 H 3.739734 1.953634 4.042725 9.569630 1.929140 39 H 5.192914 3.525426 4.780520 11.346988 2.703412 40 H 7.570205 5.852694 5.241094 14.983370 4.725387 41 H 7.517177 5.193807 5.485482 13.818745 4.710446 42 H 6.369784 3.226828 2.152147 12.899198 3.902477 43 H 3.357138 7.250613 8.661658 7.742302 5.762666 44 H 7.132250 2.102471 2.148144 11.956883 4.873165 45 H 4.091625 8.320703 10.051231 5.636787 7.076573 46 H 2.444201 5.663609 7.849840 5.658016 4.701778 47 H 5.835124 9.702615 11.605962 3.487271 8.848399 48 H 4.841720 7.568969 9.783970 3.491764 7.113581 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371766 5.852718 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396941 5.990149 5.387963 22 C 3.912727 4.484229 6.145717 4.781235 2.437344 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483941 6.970593 5.317217 3.576232 25 C 5.569167 3.463338 4.003407 6.467173 6.132841 26 C 6.151600 6.644087 8.278203 6.580347 4.721847 27 C 5.190711 5.701153 6.951217 5.363717 4.109382 28 C 7.339794 7.762503 9.368957 7.652162 5.968763 29 C 6.551825 6.969486 8.214745 6.629818 5.495022 30 C 7.515408 7.907687 9.344764 7.677374 6.295498 31 C 8.888672 9.227594 10.637524 8.981040 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610200 34 H 2.741755 1.088957 2.866751 4.219558 3.051482 35 H 2.160799 4.173319 3.534675 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774832 3.728330 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667199 6.473931 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863731 3.701960 6.235199 5.548602 43 H 4.950111 5.345785 7.143918 5.831278 3.498589 44 H 6.420019 4.446006 4.796294 7.181277 6.979340 45 H 6.339333 6.843914 8.563874 6.879212 4.850100 46 H 4.531409 5.076806 6.085982 4.612406 3.697333 47 H 8.283444 8.680551 10.363704 8.624431 6.868945 48 H 7.015919 7.390524 8.451719 6.966319 6.128705 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417145 4.103813 6.807889 4.130212 4.723701 22 C 6.633714 7.237394 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387978 24 C 7.865157 7.703645 1.467805 9.218403 9.079862 25 C 4.582541 4.099700 7.261284 5.181078 4.747029 26 C 9.092607 9.071441 2.508776 10.460332 10.444091 27 C 8.030589 7.448690 2.476563 9.331249 8.825805 28 C 10.275565 10.049379 3.777757 11.633850 11.432992 29 C 9.344926 8.606024 3.756578 10.625775 9.969508 30 C 10.392745 9.845532 4.267535 11.713216 11.222279 31 C 11.731307 11.053831 5.696823 13.035219 12.418191 32 H 2.754046 3.835822 4.316415 3.981576 4.806941 33 H 4.122584 4.470536 3.576214 5.447885 5.721538 34 H 2.914149 4.171972 4.665156 4.198053 5.169110 35 H 4.575885 3.812387 4.067586 5.600031 4.977795 36 H 3.399732 2.967746 5.339086 4.184388 3.826428 37 H 4.577054 4.602295 4.331059 5.543171 5.560888 38 H 3.984041 2.882581 4.847207 5.034265 4.194024 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320360 4.597802 7.070785 3.958580 5.097452 43 H 7.550588 8.273167 2.218366 8.902948 9.538851 44 H 5.463951 4.625816 7.983087 5.940671 5.159620 45 H 9.235523 9.481423 2.741139 10.607373 10.829534 46 H 7.247083 6.471926 2.660819 8.502538 7.838275 47 H 11.219620 11.088382 4.657047 12.587210 12.470980 48 H 9.670086 8.673517 4.626602 10.893237 10.000721 21 22 23 24 25 21 C 0.000000 22 C 6.829433 0.000000 23 C 4.713158 8.822863 0.000000 24 C 7.815461 2.537918 9.737219 0.000000 25 C 2.086972 7.640469 5.231008 7.968324 0.000000 26 C 8.917557 3.035368 11.051382 1.402877 9.143502 27 C 7.919623 3.766433 9.657659 1.403077 7.714467 28 C 9.954419 4.416508 12.138670 2.424502 9.966872 29 C 9.068075 4.950279 10.879325 2.424609 8.669198 30 C 10.025650 5.215752 12.064660 2.800011 9.754419 31 C 11.255649 6.621427 13.323850 4.229328 10.833245 32 H 4.794826 4.236005 4.840828 5.688540 5.922406 33 H 3.252651 3.763325 6.105228 4.577669 3.887587 34 H 2.649064 4.456844 5.153439 5.924506 4.131686 35 H 6.297632 4.863582 5.741085 4.854748 6.446499 36 H 5.964915 5.804038 4.338234 6.371786 6.410814 37 H 6.875215 4.702628 5.954684 5.379265 7.495092 38 H 3.676754 5.578000 5.087420 5.513402 3.139377 39 H 4.575438 7.201776 3.376996 7.304220 4.136879 40 H 4.611763 8.511837 2.163332 9.949846 5.906654 41 H 5.541809 9.383765 2.145451 9.744812 5.234351 42 H 1.080808 6.889375 4.799781 8.197959 3.146937 43 H 7.558631 1.081069 9.793959 2.946645 8.433477 44 H 3.131877 8.475289 5.779018 8.553487 1.081059 45 H 9.109979 2.745810 11.316195 2.163446 9.561164 46 H 7.254025 4.022263 8.733374 2.146481 6.938804 47 H 10.843002 5.084529 13.140599 3.409980 10.914736 48 H 9.361476 5.891434 11.013597 3.410165 8.730185 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812778 6.127529 8.077196 7.505800 8.383892 33 H 5.690327 4.832180 6.773176 6.067600 6.938391 34 H 6.973451 6.357880 8.186585 7.667406 8.495846 35 H 6.174793 4.652552 7.111887 5.832419 6.968714 36 H 7.656761 6.333051 8.709098 7.565835 8.673108 37 H 6.516025 5.584939 7.613684 6.829648 7.754285 38 H 6.856328 5.120969 7.694562 6.191342 7.408906 39 H 8.699060 6.870084 9.567972 7.933639 9.231420 40 H 11.135136 10.169967 12.358016 11.492371 12.525596 41 H 11.131713 9.360055 12.045604 10.422531 11.726640 42 H 9.235078 8.464890 10.355036 9.672247 10.556918 43 H 2.934251 4.309061 4.265955 5.311096 5.296439 44 H 9.730971 8.148890 10.445550 8.983888 10.106335 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250138 3.316146 0.000000 34 H 9.856615 2.587001 1.779317 0.000000 35 H 8.208817 3.061827 4.260696 4.715315 0.000000 36 H 9.947951 2.505960 4.735146 4.531408 1.776324 37 H 9.061609 2.488038 4.899694 4.856965 1.774671 38 H 8.570439 4.032745 2.550151 3.470676 3.470064 39 H 10.370783 4.283731 4.506146 4.628508 3.475039 40 H 13.874472 4.519463 6.127197 4.670323 6.485315 41 H 12.857265 5.782257 6.574380 6.174249 5.530606 42 H 11.835423 4.719743 3.649636 2.548351 6.702731 43 H 6.631405 5.175815 4.582209 5.222795 5.926082 44 H 11.089786 6.855888 4.776305 5.183149 7.044043 45 H 4.584501 6.847597 5.920736 7.007382 6.632509 46 H 4.601720 5.549503 4.321264 5.839585 3.811151 47 H 2.670963 8.961075 7.676652 9.038028 8.127294 48 H 2.672964 8.032909 6.545564 8.189636 6.060287 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088298 4.639654 2.414610 0.000000 40 H 5.007025 6.211945 6.009324 4.953640 0.000000 41 H 4.482188 6.253614 4.750752 2.505188 4.301126 42 H 6.199941 7.012995 4.499763 5.237890 4.202578 43 H 6.851014 5.680483 6.555425 8.257254 9.353653 44 H 7.085197 8.241495 3.659495 4.497563 6.696781 45 H 7.966001 6.713491 7.401201 9.220218 11.194675 46 H 5.503698 4.984955 4.189107 5.838889 9.392126 47 H 9.694868 8.521736 8.734330 10.631882 13.275112 48 H 7.813022 7.251713 6.267099 7.895845 11.816501 41 42 43 44 45 41 H 0.000000 42 H 6.004474 0.000000 43 H 10.426352 7.552418 0.000000 44 H 5.442953 4.163520 9.270923 0.000000 45 H 11.588509 9.306009 2.292170 10.230928 0.000000 46 H 8.328689 7.862753 4.770693 7.345231 4.296478 47 H 13.103765 11.198938 4.726710 11.402280 2.462743 48 H 10.348069 10.056281 6.330301 8.923032 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993006112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449522070 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2500 964. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3127 590. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000289 -0.000000834 -0.000000596 2 9 0.000000197 -0.000000208 0.000000244 3 9 -0.000000207 0.000000903 0.000000800 4 8 -0.000000123 0.000000359 0.000000203 5 7 0.000000352 -0.000000091 0.000000773 6 7 0.000000019 -0.000000179 -0.000000529 7 7 0.000000170 0.000000288 0.000001011 8 7 0.000000446 0.000000184 0.000001434 9 7 -0.000000069 -0.000000162 -0.000000992 10 6 0.000000032 0.000000110 0.000000154 11 6 -0.000000101 0.000000043 -0.000000251 12 6 0.000000229 -0.000000176 0.000000440 13 6 -0.000000056 0.000000335 0.000000357 14 6 -0.000000285 0.000000258 -0.000000545 15 6 -0.000000066 -0.000000291 -0.000000351 16 6 -0.000000063 0.000000128 0.000000429 17 6 -0.000000289 0.000000718 0.000000408 18 6 0.000000156 -0.000000529 -0.000000597 19 6 0.000000020 0.000000346 0.000000528 20 6 -0.000000351 0.000000897 0.000000620 21 6 0.000000301 -0.000000091 0.000001131 22 6 0.000000245 -0.000000762 -0.000000681 23 6 -0.000000262 0.000000708 0.000000608 24 6 -0.000000015 -0.000000442 -0.000000751 25 6 0.000000118 0.000000236 0.000001378 26 6 0.000000164 -0.000000709 -0.000000897 27 6 -0.000000040 -0.000000095 -0.000000600 28 6 0.000000150 -0.000000581 -0.000001115 29 6 -0.000000030 -0.000000053 -0.000000562 30 6 0.000000016 -0.000000275 -0.000000896 31 6 -0.000000489 -0.000000414 -0.000000755 32 1 0.000000018 -0.000000162 -0.000000311 33 1 0.000000257 -0.000000311 0.000000338 34 1 0.000000323 -0.000000405 0.000000366 35 1 -0.000000388 0.000000435 -0.000000537 36 1 -0.000000397 0.000000482 -0.000000436 37 1 -0.000000344 0.000000174 -0.000000842 38 1 -0.000000113 0.000000411 0.000000465 39 1 -0.000000335 0.000000863 0.000000403 40 1 0.000000054 0.000000191 0.000000540 41 1 -0.000000454 0.000001201 0.000000691 42 1 0.000000479 -0.000000348 0.000001110 43 1 0.000000374 -0.000001101 -0.000000742 44 1 0.000000191 0.000000495 0.000001576 45 1 0.000000247 -0.000000963 -0.000000974 46 1 -0.000000189 0.000000092 -0.000000425 47 1 0.000000112 -0.000000863 -0.000001121 48 1 -0.000000291 0.000000185 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001576 RMS 0.000000542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000042 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= 2.73D-12 DEPred=-6.56D-12 R=-4.16D-01 Trust test=-4.16D-01 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-3.11620200D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 -0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 -0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88478 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17762 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D4 3.12487 -0.00000 0.00000 0.00001 0.00001 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75878 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93618 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99060 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99483 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83183 0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 -0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 -0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88657 -0.00000 0.00000 -0.00000 -0.00000 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92454 -0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 -0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 -0.00001 -0.00001 -3.12476 D87 3.12871 0.00000 0.00000 0.00000 0.00000 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95821 -0.00000 0.00000 -0.00006 -0.00006 -2.95827 D90 0.18624 -0.00000 0.00000 -0.00006 -0.00006 0.18618 D91 0.20054 -0.00000 0.00000 -0.00006 -0.00006 0.20048 D92 -2.93819 -0.00000 0.00000 -0.00006 -0.00006 -2.93826 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13129 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00001 0.00001 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.797488D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748106 -1.666346 2.622478 2 9 0 -3.555400 -0.966422 1.769289 3 9 0 -6.962336 -0.892103 -1.447342 4 8 0 -0.771058 0.250117 -1.225931 5 7 0 -2.107293 1.983592 0.748241 6 7 0 1.548478 -1.080828 0.259652 7 7 0 -1.831408 2.689225 -0.369647 8 7 0 -3.692643 3.487773 0.625304 9 7 0 8.589024 0.983205 -1.724642 10 6 0 -1.492580 -0.226750 -0.115882 11 6 0 -0.878225 -1.597555 0.293004 12 6 0 -1.353536 0.788748 1.046302 13 6 0 -2.971504 -0.419540 -0.464819 14 6 0 -0.803503 -2.546893 -0.904060 15 6 0 0.481442 -1.427269 0.908634 16 6 0 -3.932299 -0.775426 0.481620 17 6 0 -3.422676 -0.232966 -1.772411 18 6 0 2.645160 -0.978009 1.082924 19 6 0 -5.275447 -0.939936 0.183818 20 6 0 -4.760319 -0.388417 -2.123524 21 6 0 -3.225112 2.461873 1.316298 22 6 0 2.398283 -1.257583 2.404484 23 6 0 -5.667543 -0.739275 -1.133412 24 6 0 3.930256 -0.573914 0.500097 25 6 0 -2.810323 3.580034 -0.396337 26 6 0 5.129159 -0.655801 1.223969 27 6 0 3.962962 -0.088797 -0.816040 28 6 0 6.328583 -0.255169 0.657072 29 6 0 5.157649 0.313057 -1.393450 30 6 0 6.348410 0.233648 -0.657677 31 6 0 7.583540 0.646716 -1.246555 32 1 0 -1.543335 -2.020641 1.053511 33 1 0 -0.298608 1.051318 1.156155 34 1 0 -1.723742 0.385119 1.987502 35 1 0 -0.125565 -2.143506 -1.657506 36 1 0 -1.792198 -2.676829 -1.352175 37 1 0 -0.433339 -3.525581 -0.587646 38 1 0 -0.968636 1.203516 -1.299691 39 1 0 -2.689894 0.035189 -2.525500 40 1 0 -5.988764 -1.212177 0.953017 41 1 0 -5.102121 -0.241704 -3.142312 42 1 0 -3.647410 2.040609 2.217600 43 1 0 3.080201 -1.234547 3.243035 44 1 0 -2.879202 4.322351 -1.179222 45 1 0 5.130917 -1.048290 2.236150 46 1 0 3.033782 -0.031143 -1.373165 47 1 0 7.253799 -0.322537 1.220399 48 1 0 5.177866 0.690684 -2.410829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559708 4.266599 6.299652 0.000000 5 N 4.998812 3.441240 6.054886 2.947510 0.000000 6 N 2.562493 5.323689 8.682361 3.059186 4.795211 7 N 5.880281 4.572850 6.349312 2.794067 1.350446 8 N 7.090408 4.600803 5.845517 4.737631 2.188837 9 N 9.348666 12.786540 15.666476 9.401982 11.023934 10 C 3.819911 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595653 2.907153 6.364131 2.406750 1.443829 13 C 4.992136 2.373026 4.137077 2.422745 2.827263 14 C 3.952129 4.149412 6.400368 2.815656 4.995524 15 C 1.750865 4.153215 7.826036 2.989773 4.285003 16 C 5.223333 1.355221 3.593832 3.736430 3.318721 17 C 6.226159 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238443 9.935472 4.302284 5.609715 19 C 6.538955 2.339440 2.347033 4.867560 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876628 3.473831 5.731815 4.168593 1.341998 22 C 1.713969 5.994546 10.128737 5.049534 5.792113 23 C 7.491777 3.597001 1.341043 4.996301 4.861070 24 C 3.977937 7.602628 11.069883 5.075485 6.561586 25 C 7.021407 5.090711 6.192240 3.991889 2.086369 26 C 4.708572 8.707205 12.385313 6.452538 7.717444 27 C 4.964611 7.998744 10.972966 4.763803 6.602255 28 C 6.082430 9.971761 13.471554 7.362467 8.728366 29 C 6.284089 9.357200 12.179874 5.931407 7.756089 30 C 6.762603 10.267219 13.381586 7.142129 8.748590 31 C 8.187968 11.652189 14.628424 8.364031 9.983922 32 H 2.799623 2.381621 6.073996 3.308868 4.055258 33 H 3.260585 3.879936 7.413525 2.557238 2.075300 34 H 3.274406 2.286755 6.393146 3.354398 2.058640 35 H 4.394229 4.989210 6.953533 2.516416 5.171828 36 H 4.824115 3.972141 5.470341 3.102527 5.121577 37 H 3.893258 4.674580 7.092397 3.844133 5.910813 38 H 5.154291 4.562742 6.351209 0.976446 2.469632 39 H 6.420027 4.494167 4.502894 2.327446 3.853969 40 H 6.955487 2.578364 2.609983 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390486 42 H 5.764200 3.041658 5.746419 4.830855 2.129372 43 H 2.451572 6.802574 11.089159 6.083426 6.594734 44 H 7.967106 6.092790 6.628303 4.585798 3.127419 45 H 4.443003 8.699239 12.642756 6.964566 7.987357 46 H 4.885014 7.359829 10.033401 3.818061 5.915249 47 H 6.789380 10.842262 14.475488 8.408971 9.652524 48 H 7.107217 9.822897 12.280799 6.081758 8.045177 6 7 8 9 10 6 N 0.000000 7 N 5.102249 0.000000 8 N 6.962410 2.256502 0.000000 9 N 7.600456 10.645746 12.752821 0.000000 10 C 3.180960 2.946543 4.380333 10.280604 0.000000 11 C 2.481331 4.441188 5.821677 10.017984 1.556832 12 C 3.540596 2.417661 3.596303 10.323296 1.549594 13 C 4.625191 3.312597 4.120133 11.713268 1.531712 14 C 3.005892 5.362753 6.863183 10.067498 2.545411 15 C 1.296058 4.891707 6.454525 8.858748 2.527377 16 C 5.493765 4.140315 4.272346 12.835260 2.571047 17 C 5.436959 3.610967 4.434616 12.073205 2.543502 18 C 1.375158 5.966425 7.766619 6.859905 4.372918 19 C 6.825801 5.033740 4.722794 14.126721 3.861158 20 C 6.779372 4.596356 4.870404 13.425550 3.838605 21 C 6.037747 2.199207 1.322319 12.288514 3.504497 22 C 2.313810 6.415869 7.923588 7.771492 4.749070 23 C 7.357190 5.201336 4.986106 14.372411 4.327629 24 C 2.446966 6.678421 8.638377 5.392421 5.468738 25 C 6.415068 1.323830 1.353053 11.766606 4.038157 26 C 3.732537 7.885322 9.764824 4.832320 6.769542 27 C 2.823291 6.441381 8.571908 4.834790 5.502016 28 C 4.867141 8.735506 10.697457 3.509377 7.859316 29 C 4.207348 7.452601 9.616748 3.511854 6.793313 30 C 5.060502 8.545305 10.632879 2.592412 7.873158 31 C 6.455621 9.673781 11.778274 1.163095 9.187889 32 H 3.327577 4.928611 5.928364 10.927302 2.141985 33 H 2.959982 2.712985 4.211601 9.343106 2.162661 34 H 3.980187 3.297977 3.919007 10.976833 2.202735 35 H 2.758116 5.284295 7.046032 9.258774 2.814123 36 H 4.037985 5.455404 6.747179 11.013825 2.760630 37 H 3.259192 6.373848 7.828247 10.150120 3.496690 38 H 3.739738 1.953634 4.042728 9.569639 1.929140 39 H 5.192915 3.525423 4.780524 11.346986 2.703412 40 H 7.570207 5.852691 5.241097 14.983373 4.725388 41 H 7.517178 5.193803 5.485486 13.818742 4.710446 42 H 6.369786 3.226828 2.152147 12.899212 3.902479 43 H 3.357138 7.250611 8.661653 7.742310 5.762664 44 H 7.132254 2.102471 2.148145 11.956905 4.873165 45 H 4.091635 8.320647 10.051164 5.636785 7.076559 46 H 2.444189 5.663702 7.849932 5.658016 4.701805 47 H 5.835129 9.702574 11.605912 3.487270 8.848387 48 H 4.841712 7.569049 9.784055 3.491765 7.113600 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850289 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853254 4.482002 17 C 3.549968 3.642854 1.395767 3.601161 4.884311 18 C 3.663612 4.371766 5.852718 4.278175 2.216730 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729935 4.799967 2.439699 4.669315 6.144042 21 C 4.799371 2.524884 3.396944 5.990152 5.387964 22 C 3.912726 4.484225 6.145716 4.781236 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515620 24 C 4.920591 5.483944 6.970594 5.317215 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132842 26 C 6.151606 6.644066 8.278198 6.580366 4.721851 27 C 5.190705 5.701189 6.951227 5.363690 4.109378 28 C 7.339797 7.762488 9.368953 7.652175 5.968766 29 C 6.551819 6.969519 8.214754 6.629792 5.495019 30 C 7.515407 7.907696 9.344765 7.677368 6.295498 31 C 8.888670 9.227605 10.637526 8.981032 7.706235 32 H 1.095328 2.815803 2.628406 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176905 2.610199 34 H 2.741754 1.088957 2.866751 4.219557 3.051482 35 H 2.160799 4.173321 3.534676 1.090872 2.732494 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413268 2.709760 3.774832 3.728331 39 H 3.727193 3.887348 2.128965 3.585343 4.897900 40 H 5.167373 5.049529 3.426718 5.667198 6.473932 41 H 5.610796 5.714736 3.426387 5.366730 6.999421 42 H 4.960714 2.863730 3.701965 6.235202 5.548602 43 H 4.950110 5.345782 7.143917 5.831278 3.498589 44 H 6.420019 4.446006 4.796292 7.181278 6.979341 45 H 6.339345 6.843872 8.563865 6.879250 4.850108 46 H 4.531397 5.076869 6.086001 4.612354 3.697326 47 H 8.283450 8.680523 10.363696 8.624454 6.868949 48 H 7.015909 7.390574 8.451732 6.966278 6.128700 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747345 0.000000 19 C 1.385567 2.785570 7.971566 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417149 4.103817 6.807888 4.130216 4.723705 22 C 6.633713 7.237393 1.373183 7.994897 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865158 7.703645 1.467805 9.218404 9.079862 25 C 4.582540 4.099699 7.261285 5.181076 4.747027 26 C 9.092602 9.071437 2.508777 10.460328 10.444088 27 C 8.030599 7.448697 2.476563 9.331257 8.825810 28 C 10.275561 10.049375 3.777757 11.633847 11.432988 29 C 9.344936 8.606029 3.756578 10.625782 9.969511 30 C 10.392748 9.845531 4.267536 11.713217 11.222278 31 C 11.731309 11.053830 5.696824 13.035220 12.418189 32 H 2.754046 3.835823 4.316415 3.981576 4.806942 33 H 4.122584 4.470535 3.576214 5.447885 5.721538 34 H 2.914149 4.171972 4.665157 4.198053 5.169110 35 H 4.575885 3.812389 4.067587 5.600030 4.977796 36 H 3.399731 2.967747 5.339086 4.184387 3.826428 37 H 4.577052 4.602295 4.331060 5.543170 5.560889 38 H 3.984040 2.882578 4.847208 5.034263 4.194021 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638076 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320367 4.597808 7.070783 3.958588 5.097460 43 H 7.550587 8.273166 2.218367 8.902946 9.538849 44 H 5.463949 4.625814 7.983088 5.940668 5.159617 45 H 9.235514 9.481417 2.741142 10.607367 10.829531 46 H 7.247101 6.471938 2.660819 8.502552 7.838284 47 H 11.219612 11.088375 4.657048 12.587203 12.470974 48 H 9.670100 8.673525 4.626602 10.893248 10.000726 21 22 23 24 25 21 C 0.000000 22 C 6.829427 0.000000 23 C 4.713162 8.822862 0.000000 24 C 7.815464 2.537920 9.737220 0.000000 25 C 2.086972 7.640465 5.231006 7.968330 0.000000 26 C 8.917525 3.035365 11.051380 1.402877 9.143470 27 C 7.919671 3.766438 9.657664 1.403077 7.714522 28 C 9.954395 4.416508 12.138667 2.424502 9.966848 29 C 9.068121 4.950285 10.879329 2.424610 8.669253 30 C 10.025661 5.215756 12.064661 2.800012 9.754434 31 C 11.255663 6.621430 13.323850 4.229328 10.833263 32 H 4.794827 4.236005 4.840829 5.688540 5.922405 33 H 3.252650 3.763319 6.105228 4.577673 3.887588 34 H 2.649063 4.456841 5.153439 5.924510 4.131686 35 H 6.297636 4.863583 5.741086 4.854746 6.446502 36 H 5.964918 5.804039 4.338234 6.371784 6.410814 37 H 6.875217 4.702631 5.954684 5.379264 7.495093 38 H 3.676757 5.577998 5.087417 5.513405 3.139378 39 H 4.575441 7.201774 3.376996 7.304220 4.136879 40 H 4.611767 8.511837 2.163332 9.949848 5.906652 41 H 5.541813 9.383764 2.145451 9.744811 5.234349 42 H 1.080808 6.889368 4.799789 8.197961 3.146937 43 H 7.558625 1.081069 9.793958 2.946649 8.433474 44 H 3.131877 8.475285 5.779015 8.553493 1.081059 45 H 9.109917 2.745803 11.316192 2.163446 9.561101 46 H 7.254109 4.022270 8.733384 2.146480 6.938901 47 H 10.842957 5.084527 13.140593 3.409980 10.914689 48 H 9.361550 5.891440 11.013604 3.410166 8.730274 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791125 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719530 2.451961 2.453131 1.429317 32 H 6.812784 6.127524 8.077199 7.505794 8.383891 33 H 5.690300 4.832225 6.773157 6.067640 6.938402 34 H 6.973432 6.357912 8.186572 7.667436 8.495856 35 H 6.174811 4.652521 7.111900 5.832390 6.968707 36 H 7.656778 6.333025 8.709109 7.565810 8.673102 37 H 6.516054 5.584900 7.613705 6.829612 7.754278 38 H 6.856313 5.121001 7.694550 6.191371 7.408913 39 H 8.699056 6.870089 9.567968 7.933642 9.231419 40 H 11.135133 10.169976 12.358013 11.492379 12.525599 41 H 11.131711 9.360056 12.045601 10.422531 11.726638 42 H 9.235046 8.464933 10.355012 9.672289 10.556928 43 H 2.934246 4.309072 4.265955 5.311107 5.296446 44 H 9.730938 8.148947 10.445524 8.983947 10.106351 45 H 1.085615 3.405967 2.134696 3.876593 3.391148 46 H 3.394983 1.084937 3.876566 2.151673 3.401293 47 H 2.150622 3.877025 1.085311 3.410283 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782890 0.000000 33 H 8.250150 3.316145 0.000000 34 H 9.856625 2.586999 1.779317 0.000000 35 H 8.208807 3.061827 4.260697 4.715315 0.000000 36 H 9.947942 2.505960 4.735146 4.531407 1.776323 37 H 9.061598 2.488038 4.899694 4.856964 1.774671 38 H 8.570447 4.032744 2.550153 3.470677 3.470066 39 H 10.370781 4.283731 4.506146 4.628508 3.475041 40 H 13.874474 4.519464 6.127198 4.670324 6.485315 41 H 12.857262 5.782258 6.574379 6.174249 5.530607 42 H 11.835435 4.719744 3.649634 2.548350 6.702735 43 H 6.631413 5.175814 4.582205 5.222792 5.926082 44 H 11.089805 6.855887 4.776307 5.183149 7.044046 45 H 4.584500 6.847609 5.920683 7.007342 6.632546 46 H 4.601719 5.549492 4.321343 5.839640 3.811089 47 H 2.670963 8.961082 7.676618 9.038002 8.127317 48 H 2.672963 8.032900 6.545625 8.189682 6.060240 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812267 0.000000 39 H 3.088299 4.639656 2.414607 0.000000 40 H 5.007024 6.211943 6.009322 4.953640 0.000000 41 H 4.482189 6.253615 4.750749 2.505188 4.301125 42 H 6.199945 7.012997 4.499765 5.237895 4.202586 43 H 6.851014 5.680485 6.555425 8.257253 9.353652 44 H 7.085197 8.241496 3.659495 4.497562 6.696778 45 H 7.966036 6.713549 7.401172 9.220213 11.194669 46 H 5.503651 4.984884 4.189169 5.838899 9.392141 47 H 9.694890 8.521772 8.734308 10.631875 13.275106 48 H 7.812981 7.251655 6.267146 7.895851 11.816513 41 42 43 44 45 41 H 0.000000 42 H 6.004482 0.000000 43 H 10.426351 7.552411 0.000000 44 H 5.442949 4.163520 9.270920 0.000000 45 H 11.588508 9.305948 2.292149 10.230863 0.000000 46 H 8.328694 7.862829 4.770707 7.345332 4.296478 47 H 13.103761 11.198894 4.726705 11.402231 2.462741 48 H 10.348070 10.056348 6.330315 8.923127 4.961920 46 47 48 46 H 0.000000 47 H 4.961857 0.000000 48 H 2.488951 4.303711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631487 0.0603772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4990078719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4446595061 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 605. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2447 873. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2535. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1332 231. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000218 -0.000000627 -0.000000460 2 9 0.000000181 -0.000000205 0.000000268 3 9 -0.000000352 0.000000881 0.000000753 4 8 -0.000000194 0.000000389 0.000000166 5 7 0.000000261 0.000000011 0.000000816 6 7 -0.000000044 -0.000000209 -0.000000440 7 7 0.000000080 0.000000099 0.000001041 8 7 0.000000236 0.000000082 0.000001394 9 7 -0.000000224 -0.000000250 -0.000000958 10 6 -0.000000078 0.000000173 0.000000215 11 6 0.000000005 -0.000000122 -0.000000294 12 6 0.000000205 -0.000000149 0.000000398 13 6 -0.000000139 0.000000314 0.000000317 14 6 -0.000000363 0.000000312 -0.000000523 15 6 0.000000091 -0.000000321 -0.000000493 16 6 0.000000141 0.000000186 0.000000354 17 6 -0.000000223 0.000000710 0.000000483 18 6 0.000000068 -0.000000432 -0.000000602 19 6 -0.000000090 0.000000331 0.000000512 20 6 -0.000000303 0.000000917 0.000000563 21 6 0.000000539 -0.000000208 0.000001162 22 6 0.000000283 -0.000000925 -0.000000719 23 6 -0.000000126 0.000000722 0.000000693 24 6 0.000000022 -0.000000438 -0.000000689 25 6 0.000000386 0.000000377 0.000001379 26 6 0.000000131 -0.000000734 -0.000000911 27 6 -0.000000153 -0.000000087 -0.000000550 28 6 0.000000040 -0.000000742 -0.000000849 29 6 -0.000000320 -0.000000024 -0.000000707 30 6 -0.000000122 -0.000000368 -0.000000789 31 6 0.000000163 -0.000000116 -0.000000999 32 1 0.000000007 -0.000000187 -0.000000283 33 1 0.000000225 -0.000000277 0.000000329 34 1 0.000000330 -0.000000406 0.000000356 35 1 -0.000000381 0.000000438 -0.000000536 36 1 -0.000000374 0.000000474 -0.000000430 37 1 -0.000000333 0.000000174 -0.000000865 38 1 -0.000000039 0.000000386 0.000000473 39 1 -0.000000364 0.000000845 0.000000422 40 1 0.000000062 0.000000185 0.000000585 41 1 -0.000000463 0.000001199 0.000000679 42 1 0.000000466 -0.000000299 0.000001077 43 1 0.000000405 -0.000001102 -0.000000763 44 1 0.000000136 0.000000537 0.000001563 45 1 0.000000262 -0.000001027 -0.000001010 46 1 -0.000000174 0.000000148 -0.000000435 47 1 0.000000195 -0.000000905 -0.000001106 48 1 -0.000000278 0.000000270 -0.000000584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001563 RMS 0.000000543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000046 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= 6.37D-12 DEPred=-1.80D-11 R=-3.54D-01 Trust test=-3.54D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-4.47075144D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960877D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R29 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86159 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17762 -0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04550 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 -0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00001 -0.00001 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75877 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 0.00000 0.00000 -0.00000 -0.00000 3.00362 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93618 -0.00000 0.00000 -0.00001 -0.00001 1.93617 D14 -2.27056 -0.00000 0.00000 -0.00001 -0.00001 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00001 -0.00001 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 0.00000 0.00000 1.23792 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99483 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 0.00000 0.00000 -0.83183 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 -0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04498 -0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04854 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00000 1.88657 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92454 -0.00000 0.00000 0.00000 0.00000 0.92454 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01168 0.00000 0.00000 0.00000 0.00000 3.01168 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00001 0.00001 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00001 -0.00001 3.12871 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95827 0.00000 0.00000 0.00007 0.00007 -2.95820 D90 0.18618 0.00000 0.00000 0.00007 0.00007 0.18625 D91 0.20048 0.00000 0.00000 0.00008 0.00008 0.20056 D92 -2.93826 0.00000 0.00000 0.00008 0.00008 -2.93818 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13129 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00001 -0.00001 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.551687D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666333 2.622487 2 9 0 -3.555398 -0.966407 1.769297 3 9 0 -6.962338 -0.892114 -1.447331 4 8 0 -0.771059 0.250103 -1.225936 5 7 0 -2.107289 1.983597 0.748221 6 7 0 1.548477 -1.080828 0.259657 7 7 0 -1.831400 2.689221 -0.369672 8 7 0 -3.692638 3.487776 0.625267 9 7 0 8.589019 0.983226 -1.724632 10 6 0 -1.492579 -0.226754 -0.115882 11 6 0 -0.878226 -1.597556 0.293015 12 6 0 -1.353534 0.788754 1.046293 13 6 0 -2.971504 -0.419545 -0.464816 14 6 0 -0.803506 -2.546903 -0.904043 15 6 0 0.481441 -1.427266 0.908642 16 6 0 -3.932298 -0.775422 0.481627 17 6 0 -3.422678 -0.232982 -1.772409 18 6 0 2.645160 -0.978008 1.082927 19 6 0 -5.275447 -0.939933 0.183828 20 6 0 -4.760321 -0.388435 -2.123520 21 6 0 -3.225110 2.461882 1.316270 22 6 0 2.398285 -1.257578 2.404489 23 6 0 -5.667545 -0.739284 -1.133403 24 6 0 3.930255 -0.573914 0.500099 25 6 0 -2.810314 3.580031 -0.396371 26 6 0 5.129169 -0.655880 1.223942 27 6 0 3.962947 -0.088715 -0.816008 28 6 0 6.328593 -0.255244 0.657048 29 6 0 5.157633 0.313145 -1.393416 30 6 0 6.348407 0.233658 -0.657671 31 6 0 7.583536 0.646733 -1.246546 32 1 0 -1.543336 -2.020636 1.053525 33 1 0 -0.298606 1.051325 1.156143 34 1 0 -1.723741 0.385134 1.987496 35 1 0 -0.125569 -2.143522 -1.657493 36 1 0 -1.792201 -2.676843 -1.352155 37 1 0 -0.433340 -3.525589 -0.587621 38 1 0 -0.968633 1.203503 -1.299702 39 1 0 -2.689896 0.035166 -2.525501 40 1 0 -5.988763 -1.212168 0.953031 41 1 0 -5.102124 -0.241731 -3.142309 42 1 0 -3.647411 2.040625 2.217574 43 1 0 3.080206 -1.234534 3.243037 44 1 0 -2.879190 4.322342 -1.179262 45 1 0 5.130937 -1.048441 2.236095 46 1 0 3.033758 -0.031002 -1.373113 47 1 0 7.253819 -0.322674 1.220351 48 1 0 5.177841 0.690837 -2.410771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559710 4.266599 6.299651 0.000000 5 N 4.998816 3.441241 6.054887 2.947509 0.000000 6 N 2.562494 5.323687 8.682360 3.059184 4.795208 7 N 5.880283 4.572852 6.349318 2.794067 1.350446 8 N 7.090413 4.600803 5.845514 4.737627 2.188837 9 N 9.348663 12.786535 15.666476 9.401980 11.023917 10 C 3.819913 2.890711 5.668661 1.407197 2.451569 11 C 2.841854 3.121700 6.367329 2.394272 3.813458 12 C 3.595656 2.907152 6.364131 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827263 14 C 3.952129 4.149413 6.400367 2.815655 4.995524 15 C 1.750866 4.153214 7.826036 2.989774 4.285002 16 C 5.223333 1.355221 3.593833 3.736430 3.318722 17 C 6.226160 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238442 9.935471 4.302285 5.609715 19 C 6.538955 2.339440 2.347034 4.867559 4.347734 20 C 7.382438 4.115813 2.357923 4.138550 4.572965 21 C 5.876634 3.473830 5.731811 4.168590 1.341998 22 C 1.713969 5.994547 10.128738 5.049537 5.792118 23 C 7.491777 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602626 11.069883 5.075485 6.561582 25 C 7.021411 5.090714 6.192245 3.991887 2.086369 26 C 4.708572 8.707213 12.385316 6.452550 7.717479 27 C 4.964607 7.998729 10.972961 4.763785 6.602201 28 C 6.082429 9.971767 13.471557 7.362477 8.728392 29 C 6.284086 9.357186 12.179871 5.931392 7.756037 30 C 6.762600 10.267214 13.381586 7.142128 8.748578 31 C 8.187965 11.652184 14.628424 8.364030 9.983907 32 H 2.799623 2.381622 6.073996 3.308868 4.055260 33 H 3.260589 3.879935 7.413525 2.557238 2.075299 34 H 3.274411 2.286754 6.393145 3.354398 2.058640 35 H 4.394229 4.989210 6.953531 2.516413 5.171825 36 H 4.824114 3.972142 5.470341 3.102527 5.121577 37 H 3.893257 4.674583 7.092397 3.844132 5.910813 38 H 5.154292 4.562743 6.351213 0.976446 2.469630 39 H 6.420028 4.494167 4.502894 2.327446 3.853968 40 H 6.955486 2.578363 2.609984 5.840426 5.031968 41 H 8.335921 5.200134 2.599296 4.761566 5.390486 42 H 5.764207 3.041654 5.746409 4.830852 2.129372 43 H 2.451574 6.802576 11.089161 6.083429 6.594739 44 H 7.967109 6.092793 6.628311 4.585796 3.127420 45 H 4.443003 8.699255 12.642759 6.964584 7.987424 46 H 4.885010 7.359803 10.033392 3.818025 5.915153 47 H 6.789381 10.842274 14.475493 8.408987 9.652572 48 H 7.107213 9.822876 12.280793 6.081734 8.045096 6 7 8 9 10 6 N 0.000000 7 N 5.102243 0.000000 8 N 6.962406 2.256502 0.000000 9 N 7.600458 10.645725 12.752800 0.000000 10 C 3.180958 2.946544 4.380330 10.280601 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540593 2.417661 3.596303 10.323284 1.549594 13 C 4.625190 3.312600 4.120130 11.713266 1.531712 14 C 3.005893 5.362753 6.863179 10.067507 2.545410 15 C 1.296058 4.891706 6.454524 8.858748 2.527377 16 C 5.493764 4.140318 4.272344 12.835257 2.571047 17 C 5.436958 3.610971 4.434611 12.073206 2.543502 18 C 1.375158 5.966423 7.766619 6.859905 4.372918 19 C 6.825799 5.033745 4.722792 14.126719 3.861158 20 C 6.779371 4.596361 4.870399 13.425552 3.838605 21 C 6.037744 2.199207 1.322319 12.288496 3.504495 22 C 2.313810 6.415873 7.923595 7.771488 4.749073 23 C 7.357189 5.201341 4.986102 14.372411 4.327629 24 C 2.446966 6.678414 8.638373 5.392420 5.468737 25 C 6.415063 1.323830 1.353053 11.766582 4.038156 26 C 3.732531 7.885355 9.764865 4.832320 6.769552 27 C 2.823298 6.441320 8.571847 4.834790 5.502000 28 C 4.867137 8.735531 10.697490 3.509378 7.859324 29 C 4.207354 7.452541 9.616687 3.511854 6.793299 30 C 5.060503 8.545289 10.632864 2.592412 7.873156 31 C 6.455622 9.673762 11.778256 1.163095 9.187886 32 H 3.327577 4.928613 5.928365 10.927304 2.141985 33 H 2.959979 2.712982 4.211601 9.343092 2.162661 34 H 3.980186 3.297977 3.919007 10.976822 2.202735 35 H 2.758117 5.284292 7.046027 9.258785 2.814122 36 H 4.037985 5.455406 6.747176 11.013835 2.760630 37 H 3.259192 6.373848 7.828244 10.150132 3.496690 38 H 3.739733 1.953633 4.042724 9.569629 1.929141 39 H 5.192914 3.525426 4.780518 11.346988 2.703412 40 H 7.570205 5.852696 5.241096 14.983370 4.725387 41 H 7.517177 5.193807 5.485480 13.818745 4.710446 42 H 6.369784 3.226828 2.152147 12.899198 3.902476 43 H 3.357138 7.250613 8.661660 7.742301 5.762666 44 H 7.132248 2.102471 2.148144 11.956878 4.873165 45 H 4.091622 8.320713 10.051244 5.636787 7.076576 46 H 2.444204 5.663592 7.849824 5.658016 4.701774 47 H 5.835123 9.702622 11.605972 3.487271 8.848401 48 H 4.841721 7.568955 9.783956 3.491764 7.113578 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880421 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853255 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663611 4.371767 5.852718 4.278174 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822766 20 C 4.729934 4.799967 2.439699 4.669314 6.144041 21 C 4.799370 2.524884 3.396940 5.990149 5.387964 22 C 3.912727 4.484230 6.145718 4.781235 2.437344 23 C 5.070392 5.069188 2.796047 5.194128 6.515619 24 C 4.920590 5.483941 6.970593 5.317216 3.576232 25 C 5.569167 3.463338 4.003408 6.467173 6.132840 26 C 6.151599 6.644093 8.278204 6.580343 4.721846 27 C 5.190712 5.701148 6.951216 5.363722 4.109382 28 C 7.339793 7.762507 9.368958 7.652159 5.968762 29 C 6.551826 6.969482 8.214743 6.629822 5.495023 30 C 7.515408 7.907687 9.344764 7.677374 6.295498 31 C 8.888672 9.227594 10.637524 8.981040 7.706235 32 H 1.095328 2.815804 2.628406 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741755 1.088957 2.866750 4.219558 3.051483 35 H 2.160799 4.173319 3.534674 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774832 3.728329 39 H 3.727193 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426717 5.667198 6.473931 41 H 5.610796 5.714736 3.426387 5.366729 6.999421 42 H 4.960713 2.863731 3.701959 6.235198 5.548602 43 H 4.950111 5.345786 7.143919 5.831278 3.498589 44 H 6.420020 4.446006 4.796295 7.181277 6.979340 45 H 6.339331 6.843922 8.563876 6.879205 4.850098 46 H 4.531411 5.076796 6.085979 4.612415 3.697334 47 H 8.283443 8.680558 10.363706 8.624426 6.868944 48 H 7.015920 7.390516 8.451717 6.966326 6.128706 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417145 4.103811 6.807890 4.130213 4.723699 22 C 6.633714 7.237395 1.373183 7.994898 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387978 24 C 7.865157 7.703645 1.467805 9.218403 9.079862 25 C 4.582543 4.099700 7.261283 5.181080 4.747030 26 C 9.092608 9.071442 2.508776 10.460333 10.444092 27 C 8.030587 7.448689 2.476563 9.331247 8.825805 28 C 10.275566 10.049380 3.777756 11.633851 11.432992 29 C 9.344925 8.606023 3.756578 10.625774 9.969508 30 C 10.392745 9.845531 4.267535 11.713215 11.222279 31 C 11.731306 11.053831 5.696823 13.035219 12.418191 32 H 2.754046 3.835823 4.316415 3.981575 4.806942 33 H 4.122584 4.470536 3.576214 5.447885 5.721538 34 H 2.914148 4.171971 4.665157 4.198052 5.169109 35 H 4.575885 3.812387 4.067586 5.600030 4.977795 36 H 3.399731 2.967747 5.339085 4.184388 3.826428 37 H 4.577054 4.602295 4.331058 5.543171 5.560888 38 H 3.984042 2.882582 4.847206 5.034266 4.194024 39 H 3.353123 1.084445 6.519977 3.869930 2.151206 40 H 2.154534 3.869318 8.638075 1.083792 3.413616 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320360 4.597800 7.070786 3.958579 5.097450 43 H 7.550589 8.273168 2.218366 8.902948 9.538851 44 H 5.463953 4.625817 7.983086 5.940674 5.159622 45 H 9.235525 9.481424 2.741139 10.607374 10.829535 46 H 7.247080 6.471924 2.660820 8.502536 7.838274 47 H 11.219622 11.088383 4.657047 12.587212 12.470980 48 H 9.670084 8.673515 4.626602 10.893236 10.000720 21 22 23 24 25 21 C 0.000000 22 C 6.829434 0.000000 23 C 4.713157 8.822863 0.000000 24 C 7.815461 2.537918 9.737219 0.000000 25 C 2.086972 7.640469 5.231010 7.968323 0.000000 26 C 8.917564 3.035368 11.051383 1.402877 9.143508 27 C 7.919616 3.766432 9.657658 1.403077 7.714457 28 C 9.954425 4.416508 12.138671 2.424502 9.966877 29 C 9.068067 4.950278 10.879324 2.424609 8.669188 30 C 10.025649 5.215752 12.064660 2.800011 9.754417 31 C 11.255648 6.621426 13.323850 4.229327 10.833242 32 H 4.794827 4.236005 4.840828 5.688540 5.922406 33 H 3.252651 3.763325 6.105228 4.577669 3.887587 34 H 2.649064 4.456846 5.153438 5.924507 4.131686 35 H 6.297631 4.863582 5.741084 4.854748 6.446498 36 H 5.964915 5.804038 4.338234 6.371786 6.410814 37 H 6.875216 4.702627 5.954684 5.379264 7.495092 38 H 3.676754 5.578000 5.087421 5.513401 3.139376 39 H 4.575436 7.201776 3.376996 7.304220 4.136879 40 H 4.611764 8.511838 2.163332 9.949846 5.906657 41 H 5.541807 9.383765 2.145451 9.744811 5.234351 42 H 1.080808 6.889377 4.799779 8.197960 3.146937 43 H 7.558633 1.081069 9.793959 2.946645 8.433478 44 H 3.131877 8.475289 5.779021 8.553486 1.081059 45 H 9.109992 2.745811 11.316196 2.163445 9.561176 46 H 7.254011 4.022261 8.733372 2.146481 6.938787 47 H 10.843011 5.084529 13.140600 3.409980 10.914745 48 H 9.361464 5.891432 11.013596 3.410165 8.730169 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127530 8.077195 7.505801 8.383892 33 H 5.690333 4.832174 6.773181 6.067595 6.938391 34 H 6.973457 6.357876 8.186590 7.667402 8.495847 35 H 6.174789 4.652557 7.111884 5.832424 6.968715 36 H 7.656757 6.333055 8.709095 7.565839 8.673109 37 H 6.516019 5.584945 7.613679 6.829654 7.754285 38 H 6.856331 5.120963 7.694564 6.191337 7.408905 39 H 8.699061 6.870083 9.567973 7.933638 9.231420 40 H 11.135137 10.169965 12.358017 11.492369 12.525595 41 H 11.131713 9.360054 12.045605 10.422530 11.726640 42 H 9.235086 8.464884 10.355043 9.672241 10.556919 43 H 2.934252 4.309058 4.265955 5.311093 5.296437 44 H 9.730977 8.148879 10.445554 8.983877 10.106332 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250137 3.316146 0.000000 34 H 9.856615 2.587001 1.779317 0.000000 35 H 8.208818 3.061827 4.260696 4.715315 0.000000 36 H 9.947952 2.505960 4.735147 4.531408 1.776324 37 H 9.061609 2.488039 4.899694 4.856966 1.774671 38 H 8.570438 4.032745 2.550151 3.470676 3.470064 39 H 10.370783 4.283731 4.506146 4.628508 3.475039 40 H 13.874472 4.519463 6.127197 4.670322 6.485315 41 H 12.857265 5.782257 6.574380 6.174248 5.530605 42 H 11.835423 4.719743 3.649637 2.548351 6.702730 43 H 6.631403 5.175815 4.582210 5.222797 5.926082 44 H 11.089782 6.855889 4.776305 5.183149 7.044042 45 H 4.584501 6.847594 5.920747 7.007392 6.632501 46 H 4.601719 5.549505 4.321252 5.839577 3.811162 47 H 2.670963 8.961074 7.676660 9.038035 8.127289 48 H 2.672963 8.032910 6.545555 8.189630 6.060295 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967127 4.812266 0.000000 39 H 3.088299 4.639655 2.414610 0.000000 40 H 5.007024 6.211945 6.009324 4.953640 0.000000 41 H 4.482189 6.253615 4.750753 2.505188 4.301126 42 H 6.199941 7.012996 4.499762 5.237887 4.202577 43 H 6.851014 5.680483 6.555425 8.257255 9.353654 44 H 7.085198 8.241495 3.659494 4.497563 6.696784 45 H 7.965994 6.713480 7.401206 9.220218 11.194677 46 H 5.503707 4.984968 4.189096 5.838887 9.392124 47 H 9.694863 8.521728 8.734334 10.631883 13.275114 48 H 7.813029 7.251722 6.267091 7.895844 11.816499 41 42 43 44 45 41 H 0.000000 42 H 6.004472 0.000000 43 H 10.426353 7.552421 0.000000 44 H 5.442954 4.163520 9.270923 0.000000 45 H 11.588509 9.306023 2.292173 10.230939 0.000000 46 H 8.328688 7.862741 4.770690 7.345212 4.296478 47 H 13.103766 11.198949 4.726711 11.402289 2.462743 48 H 10.348068 10.056270 6.330298 8.923015 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864517 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4993404059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449919973 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3173. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1298 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1018. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2440 943. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000337 -0.000000968 -0.000000604 2 9 0.000000201 -0.000000210 0.000000271 3 9 -0.000000201 0.000000905 0.000000810 4 8 -0.000000123 0.000000368 0.000000241 5 7 0.000000222 -0.000000006 0.000000765 6 7 -0.000000027 -0.000000221 -0.000000559 7 7 0.000000231 0.000000341 0.000001063 8 7 0.000000426 0.000000197 0.000001641 9 7 -0.000000132 -0.000000175 -0.000000950 10 6 0.000000005 0.000000089 0.000000115 11 6 -0.000000162 0.000000100 -0.000000276 12 6 0.000000201 -0.000000180 0.000000451 13 6 -0.000000067 0.000000350 0.000000303 14 6 -0.000000246 0.000000266 -0.000000573 15 6 -0.000000002 -0.000000199 -0.000000367 16 6 -0.000000047 0.000000143 0.000000367 17 6 -0.000000258 0.000000710 0.000000481 18 6 0.000000108 -0.000000598 -0.000000675 19 6 0.000000036 0.000000339 0.000000577 20 6 -0.000000312 0.000000900 0.000000623 21 6 0.000000317 -0.000000177 0.000001136 22 6 0.000000247 -0.000000665 -0.000000563 23 6 -0.000000303 0.000000705 0.000000566 24 6 0.000000089 -0.000000453 -0.000000692 25 6 0.000000159 0.000000139 0.000001195 26 6 0.000000067 -0.000000722 -0.000000871 27 6 -0.000000123 -0.000000144 -0.000000562 28 6 0.000000111 -0.000000642 -0.000000929 29 6 -0.000000128 -0.000000037 -0.000000657 30 6 -0.000000058 -0.000000279 -0.000000865 31 6 -0.000000161 -0.000000326 -0.000000938 32 1 0.000000020 -0.000000168 -0.000000307 33 1 0.000000288 -0.000000320 0.000000344 34 1 0.000000336 -0.000000403 0.000000361 35 1 -0.000000411 0.000000419 -0.000000509 36 1 -0.000000389 0.000000486 -0.000000424 37 1 -0.000000347 0.000000176 -0.000000832 38 1 -0.000000117 0.000000392 0.000000464 39 1 -0.000000353 0.000000858 0.000000408 40 1 0.000000038 0.000000192 0.000000533 41 1 -0.000000464 0.000001199 0.000000688 42 1 0.000000499 -0.000000317 0.000001056 43 1 0.000000347 -0.000001090 -0.000000749 44 1 0.000000185 0.000000526 0.000001554 45 1 0.000000258 -0.000000949 -0.000001020 46 1 -0.000000201 0.000000104 -0.000000423 47 1 0.000000176 -0.000000868 -0.000001124 48 1 -0.000000272 0.000000219 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001641 RMS 0.000000542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000035 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= -2.46D-11 DEPred=-2.55D-11 R= 9.62D-01 Trust test= 9.62D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-3.44366589D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 -0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88478 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 0.00000 0.00000 2.17762 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04550 0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 -0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 0.00000 0.00000 0.00001 0.00001 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00001 -0.00001 -0.00481 D4 3.12487 -0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75877 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00362 -0.00000 0.00000 -0.00000 -0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 D14 -2.27057 0.00000 0.00000 0.00000 0.00000 -2.27056 D15 -0.20050 0.00000 0.00000 0.00000 0.00000 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23792 -0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99483 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83183 0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 0.00000 0.00000 0.00000 0.00000 -3.04498 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04855 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88657 -0.00000 0.00000 0.00000 0.00000 1.88657 D64 -1.23761 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92454 0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14732 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01168 -0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 -0.00001 -0.00001 -3.12476 D87 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95820 -0.00000 0.00000 -0.00005 -0.00005 -2.95825 D90 0.18625 -0.00000 0.00000 -0.00005 -0.00005 0.18620 D91 0.20056 -0.00000 0.00000 -0.00005 -0.00005 0.20050 D92 -2.93818 -0.00000 0.00000 -0.00005 -0.00005 -2.93823 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.518928D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666347 2.622480 2 9 0 -3.555399 -0.966417 1.769291 3 9 0 -6.962336 -0.892107 -1.447339 4 8 0 -0.771058 0.250113 -1.225932 5 7 0 -2.107292 1.983594 0.748235 6 7 0 1.548478 -1.080828 0.259653 7 7 0 -1.831406 2.689224 -0.369654 8 7 0 -3.692641 3.487775 0.625295 9 7 0 8.589022 0.983212 -1.724639 10 6 0 -1.492580 -0.226751 -0.115882 11 6 0 -0.878225 -1.597555 0.293007 12 6 0 -1.353535 0.788750 1.046299 13 6 0 -2.971504 -0.419541 -0.464818 14 6 0 -0.803504 -2.546895 -0.904055 15 6 0 0.481441 -1.427269 0.908636 16 6 0 -3.932299 -0.775424 0.481622 17 6 0 -3.422677 -0.232971 -1.772411 18 6 0 2.645160 -0.978009 1.082925 19 6 0 -5.275447 -0.939935 0.183821 20 6 0 -4.760319 -0.388423 -2.123523 21 6 0 -3.225111 2.461876 1.316290 22 6 0 2.398283 -1.257582 2.404486 23 6 0 -5.667544 -0.739278 -1.133409 24 6 0 3.930256 -0.573915 0.500097 25 6 0 -2.810321 3.580033 -0.396347 26 6 0 5.129162 -0.655822 1.223962 27 6 0 3.962958 -0.088775 -0.816031 28 6 0 6.328586 -0.255190 0.657066 29 6 0 5.157644 0.313081 -1.393441 30 6 0 6.348409 0.233651 -0.657675 31 6 0 7.583539 0.646721 -1.246553 32 1 0 -1.543336 -2.020640 1.053515 33 1 0 -0.298608 1.051320 1.156152 34 1 0 -1.723742 0.385123 1.987501 35 1 0 -0.125566 -2.143510 -1.657502 36 1 0 -1.792199 -2.676832 -1.352169 37 1 0 -0.433339 -3.525583 -0.587639 38 1 0 -0.968636 1.203512 -1.299694 39 1 0 -2.689895 0.035182 -2.525501 40 1 0 -5.988764 -1.212174 0.953021 41 1 0 -5.102122 -0.241712 -3.142312 42 1 0 -3.647409 2.040614 2.217594 43 1 0 3.080202 -1.234544 3.243036 44 1 0 -2.879200 4.322348 -1.179234 45 1 0 5.130923 -1.048331 2.236135 46 1 0 3.033775 -0.031105 -1.373151 47 1 0 7.253805 -0.322574 1.220385 48 1 0 5.177859 0.690726 -2.410813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752932 4.686091 0.000000 4 O 4.559710 4.266599 6.299652 0.000000 5 N 4.998816 3.441240 6.054887 2.947509 0.000000 6 N 2.562493 5.323688 8.682361 3.059186 4.795211 7 N 5.880285 4.572850 6.349314 2.794067 1.350446 8 N 7.090413 4.600803 5.845518 4.737630 2.188836 9 N 9.348666 12.786539 15.666476 9.401981 11.023929 10 C 3.819913 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367329 2.394272 3.813458 12 C 3.595657 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952128 4.149412 6.400367 2.815655 4.995524 15 C 1.750865 4.153215 7.826036 2.989773 4.285003 16 C 5.223334 1.355221 3.593833 3.736430 3.318722 17 C 6.226160 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238443 9.935472 4.302285 5.609716 19 C 6.538955 2.339440 2.347033 4.867559 4.347734 20 C 7.382439 4.115813 2.357923 4.138551 4.572965 21 C 5.876633 3.473830 5.731815 4.168593 1.341998 22 C 1.713969 5.994546 10.128738 5.049535 5.792115 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977937 7.602627 11.069883 5.075486 6.561586 25 C 7.021412 5.090711 6.192241 3.991888 2.086369 26 C 4.708572 8.707207 12.385314 6.452542 7.717454 27 C 4.964610 7.998740 10.972964 4.763798 6.602240 28 C 6.082430 9.971763 13.471555 7.362470 8.728373 29 C 6.284088 9.357196 12.179873 5.931403 7.756074 30 C 6.762602 10.267217 13.381586 7.142129 8.748587 31 C 8.187968 11.652188 14.628424 8.364031 9.983918 32 H 2.799622 2.381622 6.073996 3.308868 4.055259 33 H 3.260590 3.879935 7.413525 2.557238 2.075300 34 H 3.274411 2.286755 6.393146 3.354398 2.058640 35 H 4.394228 4.989210 6.953532 2.516415 5.171827 36 H 4.824114 3.972142 5.470340 3.102527 5.121577 37 H 3.893256 4.674581 7.092396 3.844132 5.910813 38 H 5.154294 4.562742 6.351210 0.976446 2.469632 39 H 6.420028 4.494167 4.502894 2.327446 3.853969 40 H 6.955487 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599297 4.761566 5.390487 42 H 5.764205 3.041657 5.746419 4.830855 2.129372 43 H 2.451573 6.802575 11.089160 6.083427 6.594736 44 H 7.967111 6.092790 6.628305 4.585797 3.127419 45 H 4.443003 8.699244 12.642757 6.964571 7.987376 46 H 4.885013 7.359822 10.033398 3.818051 5.915223 47 H 6.789381 10.842266 14.475489 8.408975 9.652537 48 H 7.107216 9.822891 12.280797 6.081751 8.045155 6 7 8 9 10 6 N 0.000000 7 N 5.102248 0.000000 8 N 6.962410 2.256502 0.000000 9 N 7.600457 10.645740 12.752815 0.000000 10 C 3.180960 2.946543 4.380332 10.280604 0.000000 11 C 2.481331 4.441188 5.821677 10.017985 1.556832 12 C 3.540595 2.417661 3.596303 10.323293 1.549594 13 C 4.625191 3.312597 4.120133 11.713268 1.531712 14 C 3.005892 5.362753 6.863182 10.067501 2.545410 15 C 1.296058 4.891707 6.454525 8.858748 2.527378 16 C 5.493765 4.140316 4.272346 12.835259 2.571047 17 C 5.436959 3.610969 4.434616 12.073206 2.543502 18 C 1.375158 5.966425 7.766619 6.859906 4.372919 19 C 6.825800 5.033742 4.722794 14.126720 3.861158 20 C 6.779371 4.596358 4.870405 13.425551 3.838605 21 C 6.037747 2.199207 1.322319 12.288509 3.504497 22 C 2.313810 6.415871 7.923591 7.771492 4.749071 23 C 7.357190 5.201337 4.986106 14.372411 4.327629 24 C 2.446966 6.678419 8.638376 5.392421 5.468738 25 C 6.415067 1.323830 1.353053 11.766600 4.038156 26 C 3.732535 7.885331 9.764835 4.832320 6.769545 27 C 2.823293 6.441365 8.571891 4.834790 5.502012 28 C 4.867140 8.735513 10.697466 3.509378 7.859318 29 C 4.207349 7.452585 9.616731 3.511855 6.793309 30 C 5.060503 8.545301 10.632875 2.592412 7.873158 31 C 6.455621 9.673776 11.778269 1.163095 9.187888 32 H 3.327577 4.928612 5.928365 10.927303 2.141985 33 H 2.959982 2.712984 4.211601 9.343102 2.162661 34 H 3.980187 3.297977 3.919007 10.976830 2.202735 35 H 2.758116 5.284294 7.046031 9.258777 2.814123 36 H 4.037985 5.455404 6.747179 11.013828 2.760630 37 H 3.259192 6.373848 7.828246 10.150124 3.496690 38 H 3.739738 1.953634 4.042727 9.569636 1.929140 39 H 5.192915 3.525424 4.780524 11.346987 2.703412 40 H 7.570207 5.852693 5.241098 14.983372 4.725388 41 H 7.517177 5.193804 5.485487 13.818743 4.710446 42 H 6.369786 3.226828 2.152147 12.899208 3.902479 43 H 3.357138 7.250612 8.661655 7.742308 5.762665 44 H 7.132253 2.102471 2.148145 11.956898 4.873165 45 H 4.091631 8.320666 10.051186 5.636786 7.076564 46 H 2.444193 5.663672 7.849903 5.658017 4.701797 47 H 5.835127 9.702587 11.605928 3.487270 8.848391 48 H 4.841715 7.569023 9.784028 3.491765 7.113594 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069005 0.000000 15 C 1.502228 2.880422 3.850289 2.488071 0.000000 16 C 3.168413 3.068473 1.394822 3.853254 4.482002 17 C 3.549968 3.642854 1.395766 3.601160 4.884311 18 C 3.663612 4.371767 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874841 5.822767 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799371 2.524884 3.396944 5.990151 5.387964 22 C 3.912727 4.484227 6.145716 4.781236 2.437343 23 C 5.070392 5.069188 2.796047 5.194128 6.515620 24 C 4.920591 5.483944 6.970594 5.317215 3.576232 25 C 5.569167 3.463338 4.003406 6.467174 6.132842 26 C 6.151604 6.644074 8.278200 6.580360 4.721850 27 C 5.190707 5.701178 6.951224 5.363699 4.109379 28 C 7.339796 7.762493 9.368954 7.652171 5.968765 29 C 6.551821 6.969509 8.214751 6.629800 5.495020 30 C 7.515408 7.907693 9.344765 7.677369 6.295498 31 C 8.888671 9.227602 10.637526 8.981034 7.706235 32 H 1.095328 2.815803 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610200 34 H 2.741754 1.088957 2.866751 4.219558 3.051483 35 H 2.160799 4.173321 3.534675 1.090872 2.732494 36 H 2.169515 4.237374 2.696946 1.093255 3.441234 37 H 2.165815 4.704252 4.013086 1.093147 2.734700 38 H 3.223484 2.413268 2.709760 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897900 40 H 5.167373 5.049529 3.426718 5.667198 6.473932 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960714 2.863730 3.701965 6.235201 5.548602 43 H 4.950110 5.345783 7.143917 5.831278 3.498589 44 H 6.420019 4.446006 4.796293 7.181277 6.979341 45 H 6.339341 6.843886 8.563868 6.879238 4.850106 46 H 4.531401 5.076849 6.085995 4.612371 3.697328 47 H 8.283448 8.680533 10.363699 8.624447 6.868948 48 H 7.015912 7.390558 8.451728 6.966291 6.128701 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607993 6.747345 0.000000 19 C 1.385567 2.785570 7.971565 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417148 4.103816 6.807889 4.130216 4.723705 22 C 6.633713 7.237393 1.373183 7.994898 8.514922 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865158 7.703645 1.467805 9.218404 9.079862 25 C 4.582540 4.099699 7.261286 5.181076 4.747028 26 C 9.092604 9.071438 2.508776 10.460330 10.444089 27 C 8.030596 7.448694 2.476563 9.331254 8.825808 28 C 10.275562 10.049376 3.777757 11.633848 11.432989 29 C 9.344933 8.606027 3.756578 10.625780 9.969510 30 C 10.392747 9.845531 4.267536 11.713217 11.222278 31 C 11.731309 11.053830 5.696824 13.035220 12.418190 32 H 2.754046 3.835822 4.316415 3.981576 4.806942 33 H 4.122584 4.470535 3.576215 5.447885 5.721538 34 H 2.914149 4.171972 4.665157 4.198053 5.169110 35 H 4.575885 3.812388 4.067586 5.600030 4.977795 36 H 3.399731 2.967746 5.339086 4.184387 3.826427 37 H 4.577052 4.602294 4.331059 5.543170 5.560888 38 H 3.984040 2.882579 4.847209 5.034263 4.194021 39 H 3.353123 1.084445 6.519977 3.869930 2.151205 40 H 2.154534 3.869318 8.638076 1.083792 3.413615 41 H 3.845286 2.167312 8.855232 3.403045 1.084565 42 H 3.320367 4.597807 7.070784 3.958587 5.097459 43 H 7.550587 8.273166 2.218367 8.902947 9.538850 44 H 5.463950 4.625815 7.983089 5.940669 5.159618 45 H 9.235517 9.481419 2.741141 10.607369 10.829532 46 H 7.247095 6.471934 2.660819 8.502547 7.838281 47 H 11.219615 11.088377 4.657048 12.587206 12.470976 48 H 9.670096 8.673522 4.626602 10.893245 10.000724 21 22 23 24 25 21 C 0.000000 22 C 6.829429 0.000000 23 C 4.713162 8.822863 0.000000 24 C 7.815463 2.537919 9.737220 0.000000 25 C 2.086972 7.640467 5.231007 7.968329 0.000000 26 C 8.917535 3.035366 11.051381 1.402877 9.143481 27 C 7.919656 3.766437 9.657662 1.403077 7.714505 28 C 9.954403 4.416508 12.138668 2.424502 9.966856 29 C 9.068106 4.950283 10.879328 2.424610 8.669235 30 C 10.025658 5.215755 12.064661 2.800012 9.754430 31 C 11.255659 6.621429 13.323850 4.229328 10.833258 32 H 4.794827 4.236005 4.840828 5.688540 5.922405 33 H 3.252650 3.763322 6.105228 4.577672 3.887588 34 H 2.649063 4.456843 5.153439 5.924509 4.131686 35 H 6.297635 4.863582 5.741085 4.854746 6.446500 36 H 5.964917 5.804039 4.338233 6.371785 6.410813 37 H 6.875217 4.702630 5.954683 5.379264 7.495093 38 H 3.676756 5.577999 5.087418 5.513405 3.139377 39 H 4.575441 7.201775 3.376996 7.304220 4.136879 40 H 4.611767 8.511838 2.163332 9.949848 5.906653 41 H 5.541813 9.383764 2.145451 9.744811 5.234349 42 H 1.080808 6.889370 4.799788 8.197961 3.146937 43 H 7.558627 1.081069 9.793958 2.946648 8.433476 44 H 3.131877 8.475287 5.779016 8.553492 1.081059 45 H 9.109938 2.745805 11.316193 2.163446 9.561123 46 H 7.254082 4.022267 8.733381 2.146481 6.938870 47 H 10.842971 5.084528 13.140595 3.409980 10.914705 48 H 9.361526 5.891438 11.013602 3.410166 8.730245 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791756 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812782 6.127526 8.077198 7.505796 8.383891 33 H 5.690309 4.832211 6.773164 6.067628 6.938399 34 H 6.973439 6.357902 8.186577 7.667427 8.495853 35 H 6.174805 4.652530 7.111896 5.832399 6.968709 36 H 7.656772 6.333033 8.709106 7.565818 8.673104 37 H 6.516045 5.584912 7.613698 6.829624 7.754280 38 H 6.856318 5.120991 7.694554 6.191362 7.408911 39 H 8.699057 6.870087 9.567969 7.933641 9.231419 40 H 11.135134 10.169973 12.358014 11.492376 12.525598 41 H 11.131711 9.360056 12.045602 10.422531 11.726638 42 H 9.235057 8.464920 10.355020 9.672275 10.556925 43 H 2.934248 4.309068 4.265955 5.311104 5.296444 44 H 9.730950 8.148929 10.445533 8.983928 10.106346 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394983 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876487 2.151031 3.410397 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782891 0.000000 33 H 8.250147 3.316145 0.000000 34 H 9.856623 2.587000 1.779317 0.000000 35 H 8.208810 3.061826 4.260697 4.715316 0.000000 36 H 9.947945 2.505960 4.735146 4.531407 1.776323 37 H 9.061602 2.488038 4.899694 4.856965 1.774671 38 H 8.570445 4.032744 2.550153 3.470676 3.470065 39 H 10.370782 4.283731 4.506146 4.628508 3.475040 40 H 13.874474 4.519464 6.127198 4.670324 6.485315 41 H 12.857262 5.782257 6.574380 6.174249 5.530606 42 H 11.835432 4.719744 3.649635 2.548350 6.702734 43 H 6.631411 5.175814 4.582207 5.222793 5.926082 44 H 11.089800 6.855888 4.776307 5.183149 7.044045 45 H 4.584500 6.847605 5.920701 7.007356 6.632534 46 H 4.601720 5.549495 4.321318 5.839623 3.811109 47 H 2.670963 8.961080 7.676630 9.038011 8.127310 48 H 2.672964 8.032903 6.545605 8.189667 6.060255 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088298 4.639655 2.414607 0.000000 40 H 5.007024 6.211943 6.009323 4.953640 0.000000 41 H 4.482188 6.253614 4.750750 2.505188 4.301125 42 H 6.199945 7.012997 4.499765 5.237894 4.202585 43 H 6.851014 5.680484 6.555425 8.257253 9.353653 44 H 7.085196 8.241495 3.659495 4.497562 6.696779 45 H 7.966025 6.713530 7.401182 9.220215 11.194671 46 H 5.503666 4.984906 4.189149 5.838896 9.392136 47 H 9.694883 8.521761 8.734316 10.631877 13.275108 48 H 7.812994 7.251674 6.267131 7.895849 11.816509 41 42 43 44 45 41 H 0.000000 42 H 6.004481 0.000000 43 H 10.426351 7.552413 0.000000 44 H 5.442950 4.163520 9.270922 0.000000 45 H 11.588508 9.305968 2.292156 10.230885 0.000000 46 H 8.328692 7.862804 4.770702 7.345300 4.296478 47 H 13.103762 11.198908 4.726707 11.402248 2.462742 48 H 10.348069 10.056326 6.330311 8.923097 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864515 0.0631487 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4989807137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4446323436 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3216 496. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 2810 2463. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000166 -0.000000418 -0.000000495 2 9 0.000000204 -0.000000212 0.000000284 3 9 -0.000000194 0.000000902 0.000000792 4 8 -0.000000111 0.000000286 0.000000130 5 7 0.000000491 -0.000000288 0.000001022 6 7 0.000000086 -0.000000061 -0.000000467 7 7 0.000000107 0.000000156 0.000000659 8 7 0.000000458 -0.000000124 0.000001099 9 7 -0.000000141 -0.000000218 -0.000000994 10 6 0.000000071 0.000000159 0.000000204 11 6 0.000000033 -0.000000098 -0.000000298 12 6 0.000000252 -0.000000284 0.000000371 13 6 0.000000009 0.000000348 0.000000466 14 6 -0.000000355 0.000000281 -0.000000513 15 6 -0.000000078 -0.000000556 -0.000000383 16 6 -0.000000110 0.000000123 0.000000524 17 6 -0.000000392 0.000000730 0.000000218 18 6 0.000000173 -0.000000351 -0.000000488 19 6 -0.000000085 0.000000356 0.000000406 20 6 -0.000000418 0.000000886 0.000000628 21 6 0.000000200 0.000000259 0.000001078 22 6 0.000000306 -0.000001069 -0.000000855 23 6 -0.000000166 0.000000715 0.000000687 24 6 -0.000000078 -0.000000421 -0.000000743 25 6 0.000000087 0.000000615 0.000001815 26 6 0.000000115 -0.000000745 -0.000000942 27 6 -0.000000076 -0.000000072 -0.000000515 28 6 0.000000098 -0.000000719 -0.000000886 29 6 -0.000000336 -0.000000039 -0.000000678 30 6 -0.000000141 -0.000000368 -0.000000789 31 6 0.000000022 -0.000000173 -0.000000933 32 1 -0.000000025 -0.000000167 -0.000000269 33 1 0.000000293 -0.000000267 0.000000326 34 1 0.000000296 -0.000000426 0.000000400 35 1 -0.000000359 0.000000459 -0.000000564 36 1 -0.000000418 0.000000468 -0.000000454 37 1 -0.000000335 0.000000170 -0.000000853 38 1 -0.000000101 0.000000480 0.000000499 39 1 -0.000000295 0.000000867 0.000000389 40 1 0.000000094 0.000000196 0.000000562 41 1 -0.000000434 0.000001200 0.000000700 42 1 0.000000486 -0.000000373 0.000001136 43 1 0.000000402 -0.000001123 -0.000000773 44 1 0.000000193 0.000000435 0.000001608 45 1 0.000000266 -0.000001040 -0.000000982 46 1 -0.000000174 0.000000154 -0.000000439 47 1 0.000000181 -0.000000906 -0.000001122 48 1 -0.000000270 0.000000270 -0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001815 RMS 0.000000552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000067 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= 9.09D-13 DEPred=-1.52D-11 R=-5.99D-02 Trust test=-5.99D-02 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-9.60802952D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960877D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 0.00000 0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 0.00000 0.00000 0.00000 0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 -0.00000 -0.00000 2.19793 R16 2.94199 -0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 -0.00000 -0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R24 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 -0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R49 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R50 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R51 2.70102 0.00000 0.00000 0.00000 0.00000 2.70102 A1 1.56037 -0.00000 0.00000 -0.00000 -0.00000 1.56037 A2 1.86160 -0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95711 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 -0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 -0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 -0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 0.00000 0.00000 1.89956 A34 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17762 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 -0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 -0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 -0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 0.00000 0.00000 2.00544 A67 2.12206 -0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 -0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07660 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00001 -0.00001 0.00526 D2 -3.12071 -0.00000 0.00000 -0.00001 -0.00001 -3.12072 D3 -0.00481 0.00000 0.00000 0.00001 0.00001 -0.00480 D4 3.12487 0.00000 0.00000 -0.00001 -0.00001 3.12487 D5 -2.84285 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00001 0.00001 -0.75877 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00362 0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01686 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12964 D13 1.93617 -0.00000 0.00000 -0.00001 -0.00001 1.93616 D14 -2.27056 -0.00000 0.00000 -0.00001 -0.00001 -2.27057 D15 -0.20050 -0.00000 0.00000 -0.00001 -0.00001 -0.20051 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99060 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 -0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00001 0.00001 -0.00411 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12615 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00001 -0.00001 -0.00322 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00001 0.00001 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23792 0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99483 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 -0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83183 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04498 0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88657 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00001 0.00001 -1.23760 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23446 D66 0.92454 0.00000 0.00000 0.00001 0.00001 0.92455 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14732 D68 3.01168 0.00000 0.00000 0.00001 0.00001 3.01169 D69 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D70 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00001 -0.00001 0.00368 D86 -3.12476 -0.00000 0.00000 0.00001 0.00001 -3.12475 D87 3.12872 -0.00000 0.00000 -0.00001 -0.00001 3.12871 D88 0.00027 0.00000 0.00000 0.00001 0.00001 0.00028 D89 -2.95825 0.00000 0.00000 0.00008 0.00008 -2.95817 D90 0.18620 0.00000 0.00000 0.00008 0.00008 0.18628 D91 0.20050 0.00000 0.00000 0.00009 0.00009 0.20059 D92 -2.93823 0.00000 0.00000 0.00009 0.00009 -2.93815 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11829 0.00000 0.00000 0.00001 0.00001 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00706 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12315 -0.00000 0.00000 -0.00001 -0.00001 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01172 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00012 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000351 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-4.002498D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748107 -1.666333 2.622490 2 9 0 -3.555396 -0.966397 1.769303 3 9 0 -6.962340 -0.892113 -1.447320 4 8 0 -0.771059 0.250093 -1.225942 5 7 0 -2.107283 1.983598 0.748209 6 7 0 1.548475 -1.080829 0.259659 7 7 0 -1.831392 2.689218 -0.369686 8 7 0 -3.692632 3.487776 0.625247 9 7 0 8.589014 0.983245 -1.724624 10 6 0 -1.492578 -0.226758 -0.115884 11 6 0 -0.878227 -1.597559 0.293018 12 6 0 -1.353529 0.788756 1.046286 13 6 0 -2.971504 -0.419547 -0.464814 14 6 0 -0.803508 -2.546911 -0.904035 15 6 0 0.481440 -1.427268 0.908645 16 6 0 -3.932298 -0.775417 0.481632 17 6 0 -3.422680 -0.232990 -1.772408 18 6 0 2.645159 -0.978010 1.082929 19 6 0 -5.275447 -0.939928 0.183836 20 6 0 -4.760324 -0.388442 -2.123516 21 6 0 -3.225104 2.461886 1.316255 22 6 0 2.398286 -1.257581 2.404490 23 6 0 -5.667547 -0.739284 -1.133395 24 6 0 3.930253 -0.573913 0.500100 25 6 0 -2.810305 3.580028 -0.396389 26 6 0 5.129173 -0.655915 1.223931 27 6 0 3.962939 -0.088676 -0.815993 28 6 0 6.328596 -0.255274 0.657038 29 6 0 5.157624 0.313189 -1.393398 30 6 0 6.348403 0.233668 -0.657665 31 6 0 7.583531 0.646748 -1.246540 32 1 0 -1.543338 -2.020635 1.053530 33 1 0 -0.298600 1.051324 1.156133 34 1 0 -1.723735 0.385140 1.987492 35 1 0 -0.125571 -2.143534 -1.657487 36 1 0 -1.792204 -2.676851 -1.352147 37 1 0 -0.433344 -3.525596 -0.587610 38 1 0 -0.968630 1.203493 -1.299711 39 1 0 -2.689899 0.035153 -2.525503 40 1 0 -5.988763 -1.212157 0.953041 41 1 0 -5.102129 -0.241742 -3.142304 42 1 0 -3.647407 2.040632 2.217560 43 1 0 3.080207 -1.234535 3.243038 44 1 0 -2.879181 4.322336 -1.179284 45 1 0 5.130944 -1.048509 2.236071 46 1 0 3.033746 -0.030938 -1.373088 47 1 0 7.253826 -0.322732 1.220330 48 1 0 5.177827 0.690912 -2.410742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442745 0.000000 3 F 8.752930 4.686091 0.000000 4 O 4.559713 4.266599 6.299651 0.000000 5 N 4.998818 3.441240 6.054886 2.947508 0.000000 6 N 2.562494 5.323684 8.682360 3.059183 4.795202 7 N 5.880286 4.572853 6.349319 2.794067 1.350446 8 N 7.090416 4.600800 5.845507 4.737624 2.188837 9 N 9.348662 12.786528 15.666476 9.401976 11.023900 10 C 3.819914 2.890711 5.668661 1.407198 2.451569 11 C 2.841854 3.121701 6.367328 2.394273 3.813458 12 C 3.595658 2.907152 6.364130 2.406750 1.443829 13 C 4.992137 2.373026 4.137077 2.422745 2.827262 14 C 3.952127 4.149415 6.400369 2.815654 4.995523 15 C 1.750866 4.153213 7.826035 2.989775 4.285001 16 C 5.223332 1.355221 3.593832 3.736430 3.318721 17 C 6.226160 3.619284 3.615152 2.750107 3.605142 18 C 2.538276 6.238439 9.935471 4.302286 5.609711 19 C 6.538953 2.339440 2.347033 4.867560 4.347733 20 C 7.382438 4.115813 2.357923 4.138551 4.572965 21 C 5.876636 3.473826 5.731805 4.168588 1.341998 22 C 1.713969 5.994545 10.128738 5.049541 5.792120 23 C 7.491776 3.597001 1.341043 4.996301 4.861070 24 C 3.977936 7.602622 11.069882 5.075484 6.561574 25 C 7.021413 5.090713 6.192245 3.991886 2.086369 26 C 4.708572 8.707213 12.385316 6.452555 7.717488 27 C 4.964606 7.998719 10.972958 4.763776 6.602169 28 C 6.082429 9.971766 13.471558 7.362480 8.728397 29 C 6.284084 9.357175 12.179868 5.931383 7.756005 30 C 6.762599 10.267208 13.381585 7.142125 8.748563 31 C 8.187964 11.652178 14.628424 8.364027 9.983890 32 H 2.799622 2.381622 6.073994 3.308869 4.055260 33 H 3.260593 3.879935 7.413525 2.557238 2.075299 34 H 3.274411 2.286753 6.393145 3.354398 2.058640 35 H 4.394228 4.989212 6.953535 2.516413 5.171825 36 H 4.824113 3.972146 5.470344 3.102525 5.121577 37 H 3.893255 4.674585 7.092399 3.844131 5.910812 38 H 5.154294 4.562742 6.351213 0.976447 2.469629 39 H 6.420029 4.494167 4.502894 2.327446 3.853968 40 H 6.955484 2.578363 2.609984 5.840426 5.031967 41 H 8.335921 5.200134 2.599296 4.761566 5.390486 42 H 5.764209 3.041648 5.746401 4.830850 2.129372 43 H 2.451575 6.802575 11.089160 6.083432 6.594740 44 H 7.967112 6.092793 6.628311 4.585795 3.127420 45 H 4.443004 8.699260 12.642759 6.964592 7.987449 46 H 4.885008 7.359788 10.033388 3.818006 5.915101 47 H 6.789381 10.842276 14.475495 8.408993 9.652586 48 H 7.107211 9.822862 12.280790 6.081720 8.045050 6 7 8 9 10 6 N 0.000000 7 N 5.102238 0.000000 8 N 6.962400 2.256502 0.000000 9 N 7.600458 10.645706 12.752780 0.000000 10 C 3.180955 2.946544 4.380328 10.280596 0.000000 11 C 2.481331 4.441188 5.821674 10.017987 1.556832 12 C 3.540587 2.417661 3.596303 10.323271 1.549593 13 C 4.625189 3.312601 4.120125 11.713263 1.531712 14 C 3.005896 5.362753 6.863177 10.067514 2.545410 15 C 1.296058 4.891705 6.454522 8.858749 2.527377 16 C 5.493762 4.140319 4.272340 12.835252 2.571047 17 C 5.436958 3.610973 4.434606 12.073206 2.543502 18 C 1.375158 5.966419 7.766616 6.859904 4.372917 19 C 6.825798 5.033746 4.722786 14.126715 3.861158 20 C 6.779371 4.596363 4.870393 13.425552 3.838605 21 C 6.037738 2.199207 1.322318 12.288479 3.504493 22 C 2.313810 6.415875 7.923598 7.771486 4.749074 23 C 7.357188 5.201342 4.986096 14.372410 4.327629 24 C 2.446966 6.678406 8.638366 5.392420 5.468734 25 C 6.415057 1.323831 1.353053 11.766561 4.038156 26 C 3.732528 7.885366 9.764878 4.832321 6.769555 27 C 2.823301 6.441285 8.571811 4.834790 5.501989 28 C 4.867135 8.735537 10.697498 3.509378 7.859325 29 C 4.207356 7.452506 9.616651 3.511854 6.793289 30 C 5.060504 8.545274 10.632849 2.592413 7.873151 31 C 6.455623 9.673745 11.778238 1.163095 9.187881 32 H 3.327578 4.928613 5.928363 10.927305 2.141985 33 H 2.959971 2.712982 4.211602 9.343076 2.162661 34 H 3.980179 3.297977 3.919008 10.976808 2.202735 35 H 2.758119 5.284292 7.046024 9.258792 2.814122 36 H 4.037987 5.455406 6.747173 11.013842 2.760630 37 H 3.259196 6.373848 7.828242 10.150143 3.496690 38 H 3.739730 1.953633 4.042722 9.569620 1.929141 39 H 5.192914 3.525428 4.780513 11.346989 2.703412 40 H 7.570203 5.852697 5.241091 14.983366 4.725387 41 H 7.517177 5.193809 5.485474 13.818748 4.710446 42 H 6.369779 3.226828 2.152147 12.899181 3.902474 43 H 3.357138 7.250615 8.661663 7.742297 5.762668 44 H 7.132243 2.102471 2.148144 11.956857 4.873165 45 H 4.091617 8.320739 10.051276 5.636788 7.076582 46 H 2.444210 5.663535 7.849767 5.658016 4.701757 47 H 5.835121 9.702638 11.605992 3.487271 8.848405 48 H 4.841725 7.568902 9.783901 3.491764 7.113564 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522154 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880420 3.850288 2.488072 0.000000 16 C 3.168413 3.068472 1.394822 3.853257 4.482001 17 C 3.549968 3.642854 1.395767 3.601161 4.884311 18 C 3.663611 4.371762 5.852717 4.278175 2.216729 19 C 4.447465 4.371911 2.449428 4.874843 5.822766 20 C 4.729934 4.799967 2.439700 4.669316 6.144042 21 C 4.799368 2.524885 3.396936 5.990147 5.387962 22 C 3.912727 4.484231 6.145718 4.781234 2.437344 23 C 5.070392 5.069188 2.796047 5.194130 6.515619 24 C 4.920590 5.483934 6.970591 5.317219 3.576232 25 C 5.569167 3.463338 4.003407 6.467173 6.132839 26 C 6.151596 6.644099 8.278206 6.580335 4.721844 27 C 5.190714 5.701122 6.951209 5.363738 4.109384 28 C 7.339791 7.762509 9.368960 7.652154 5.968761 29 C 6.551828 6.969457 8.214737 6.629838 5.495024 30 C 7.515409 7.907675 9.344761 7.677379 6.295498 31 C 8.888673 9.227581 10.637521 8.981047 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610198 34 H 2.741755 1.088957 2.866750 4.219558 3.051480 35 H 2.160799 4.173318 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696948 1.093255 3.441234 37 H 2.165815 4.704252 4.013088 1.093147 2.734701 38 H 3.223484 2.413266 2.709763 3.774832 3.728330 39 H 3.727193 3.887348 2.128965 3.585342 4.897901 40 H 5.167373 5.049528 3.426717 5.667201 6.473930 41 H 5.610796 5.714737 3.426387 5.366730 6.999422 42 H 4.960710 2.863731 3.701953 6.235196 5.548601 43 H 4.950111 5.345787 7.143919 5.831277 3.498589 44 H 6.420019 4.446006 4.796295 7.181277 6.979339 45 H 6.339325 6.843940 8.563880 6.879186 4.850093 46 H 4.531417 5.076755 6.085968 4.612445 3.697337 47 H 8.283440 8.680568 10.363709 8.624415 6.868942 48 H 7.015925 7.390482 8.451707 6.966350 6.128708 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607990 6.747345 0.000000 19 C 1.385567 2.785570 7.971563 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417141 4.103807 6.807886 4.130207 4.723694 22 C 6.633713 7.237396 1.373183 7.994897 8.514924 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865154 7.703645 1.467805 9.218400 9.079862 25 C 4.582542 4.099700 7.261280 5.181080 4.747030 26 C 9.092609 9.071444 2.508775 10.460333 10.444093 27 C 8.030579 7.448686 2.476562 9.331241 8.825802 28 C 10.275566 10.049382 3.777756 11.633851 11.432994 29 C 9.344917 8.606020 3.756577 10.625768 9.969506 30 C 10.392741 9.845531 4.267534 11.713212 11.222279 31 C 11.731302 11.053830 5.696822 13.035216 12.418191 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576210 5.447885 5.721538 34 H 2.914148 4.171972 4.665152 4.198052 5.169109 35 H 4.575887 3.812389 4.067587 5.600033 4.977797 36 H 3.399735 2.967747 5.339086 4.184391 3.826429 37 H 4.577055 4.602296 4.331060 5.543173 5.560890 38 H 3.984042 2.882583 4.847205 5.034266 4.194026 39 H 3.353124 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320352 4.597793 7.070783 3.958571 5.097442 43 H 7.550588 8.273169 2.218365 8.902947 9.538852 44 H 5.463953 4.625817 7.983083 5.940674 5.159622 45 H 9.235529 9.481427 2.741138 10.607377 10.829537 46 H 7.247068 6.471917 2.660820 8.502527 7.838270 47 H 11.219624 11.088387 4.657047 12.587214 12.470984 48 H 9.670073 8.673510 4.626602 10.893228 10.000717 21 22 23 24 25 21 C 0.000000 22 C 6.829437 0.000000 23 C 4.713152 8.822863 0.000000 24 C 7.815454 2.537918 9.737218 0.000000 25 C 2.086971 7.640472 5.231010 7.968315 0.000000 26 C 8.917575 3.035369 11.051384 1.402877 9.143520 27 C 7.919584 3.766429 9.657654 1.403077 7.714421 28 C 9.954432 4.416508 12.138672 2.424502 9.966884 29 C 9.068035 4.950275 10.879321 2.424609 8.669150 30 C 10.025635 5.215750 12.064659 2.800011 9.754401 31 C 11.255632 6.621424 13.323849 4.229327 10.833224 32 H 4.794825 4.236005 4.840826 5.688540 5.922406 33 H 3.252653 3.763327 6.105228 4.577660 3.887587 34 H 2.649065 4.456846 5.153438 5.924500 4.131687 35 H 6.297629 4.863581 5.741087 4.854750 6.446497 36 H 5.964913 5.804037 4.338237 6.371788 6.410814 37 H 6.875214 4.702625 5.954686 5.379268 7.495092 38 H 3.676751 5.578002 5.087421 5.513397 3.139375 39 H 4.575432 7.201778 3.376996 7.304221 4.136878 40 H 4.611759 8.511836 2.163332 9.949843 5.906656 41 H 5.541802 9.383767 2.145451 9.744813 5.234351 42 H 1.080808 6.889379 4.799771 8.197954 3.146937 43 H 7.558636 1.081069 9.793959 2.946643 8.433480 44 H 3.131877 8.475291 5.779021 8.553478 1.081059 45 H 9.110021 2.745815 11.316197 2.163445 9.561206 46 H 7.253960 4.022258 8.733367 2.146481 6.938728 47 H 10.843029 5.084531 13.140602 3.409980 10.914764 48 H 9.361416 5.891429 11.013592 3.410165 8.730113 26 27 28 29 30 26 C 0.000000 27 C 2.417261 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428707 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812774 6.127533 8.077193 7.505803 8.383892 33 H 5.690341 4.832142 6.773184 6.067564 6.938377 34 H 6.973461 6.357852 8.186591 7.667379 8.495835 35 H 6.174780 4.652576 7.111879 5.832442 6.968721 36 H 7.656749 6.333070 8.709090 7.565854 8.673114 37 H 6.516007 5.584970 7.613672 6.829678 7.754294 38 H 6.856338 5.120943 7.694568 6.191317 7.408897 39 H 8.699063 6.870080 9.567976 7.933636 9.231420 40 H 11.135137 10.169958 12.358016 11.492363 12.525592 41 H 11.131715 9.360054 12.045607 10.422531 11.726642 42 H 9.235097 8.464854 10.355049 9.672210 10.556906 43 H 2.934255 4.309053 4.265955 5.311088 5.296434 44 H 9.730990 8.148841 10.445561 8.983838 10.106315 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876568 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782893 0.000000 33 H 8.250122 3.316147 0.000000 34 H 9.856602 2.587002 1.779317 0.000000 35 H 8.208825 3.061827 4.260694 4.715314 0.000000 36 H 9.947958 2.505960 4.735146 4.531409 1.776324 37 H 9.061619 2.488039 4.899694 4.856966 1.774671 38 H 8.570430 4.032745 2.550150 3.470675 3.470063 39 H 10.370784 4.283730 4.506146 4.628508 3.475040 40 H 13.874468 4.519462 6.127197 4.670322 6.485317 41 H 12.857267 5.782256 6.574380 6.174248 5.530608 42 H 11.835408 4.719741 3.649639 2.548352 6.702728 43 H 6.631399 5.175815 4.582212 5.222796 5.926081 44 H 11.089762 6.855889 4.776305 5.183150 7.044041 45 H 4.584502 6.847589 5.920770 7.007408 6.632482 46 H 4.601720 5.549510 4.321201 5.839541 3.811197 47 H 2.670963 8.961071 7.676672 9.038043 8.127278 48 H 2.672963 8.032915 6.545513 8.189598 6.060322 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967126 4.812266 0.000000 39 H 3.088298 4.639655 2.414612 0.000000 40 H 5.007028 6.211947 6.009325 4.953640 0.000000 41 H 4.482189 6.253616 4.750754 2.505188 4.301126 42 H 6.199938 7.012993 4.499760 5.237882 4.202569 43 H 6.851014 5.680482 6.555427 8.257257 9.353652 44 H 7.085197 8.241495 3.659493 4.497563 6.696784 45 H 7.965976 6.713452 7.401221 9.220222 11.194678 46 H 5.503734 4.985010 4.189059 5.838881 9.392114 47 H 9.694853 8.521712 8.734344 10.631887 13.275115 48 H 7.813052 7.251758 6.267062 7.895840 11.816490 41 42 43 44 45 41 H 0.000000 42 H 6.004464 0.000000 43 H 10.426354 7.552424 0.000000 44 H 5.442954 4.163519 9.270925 0.000000 45 H 11.588511 9.306051 2.292184 10.230969 0.000000 46 H 8.328686 7.862693 4.770683 7.345152 4.296478 47 H 13.103769 11.198966 4.726714 11.402309 2.462744 48 H 10.348068 10.056226 6.330291 8.922954 4.961921 46 47 48 46 H 0.000000 47 H 4.961859 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864518 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4997731700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4454247276 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000003 0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3483 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 263 162. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000447 -0.000001296 -0.000000602 2 9 0.000000193 -0.000000206 0.000000271 3 9 -0.000000298 0.000000893 0.000000791 4 8 -0.000000151 0.000000433 0.000000281 5 7 -0.000000062 0.000000169 0.000000716 6 7 -0.000000118 -0.000000373 -0.000000604 7 7 0.000000389 0.000000444 0.000001269 8 7 0.000000488 0.000000330 0.000001983 9 7 -0.000000209 -0.000000194 -0.000000904 10 6 -0.000000081 0.000000057 0.000000065 11 6 -0.000000243 0.000000107 -0.000000264 12 6 0.000000216 -0.000000095 0.000000489 13 6 -0.000000188 0.000000322 0.000000184 14 6 -0.000000230 0.000000280 -0.000000571 15 6 0.000000141 0.000000117 -0.000000411 16 6 0.000000126 0.000000179 0.000000184 17 6 -0.000000138 0.000000686 0.000000703 18 6 -0.000000031 -0.000000729 -0.000000779 19 6 0.000000065 0.000000325 0.000000675 20 6 -0.000000195 0.000000924 0.000000600 21 6 0.000000407 -0.000000418 0.000001167 22 6 0.000000183 -0.000000441 -0.000000414 23 6 -0.000000333 0.000000714 0.000000528 24 6 0.000000199 -0.000000492 -0.000000634 25 6 0.000000138 -0.000000151 0.000000834 26 6 0.000000106 -0.000000706 -0.000000853 27 6 -0.000000185 -0.000000154 -0.000000605 28 6 0.000000081 -0.000000652 -0.000000926 29 6 -0.000000065 -0.000000005 -0.000000692 30 6 -0.000000051 -0.000000287 -0.000000834 31 6 -0.000000072 -0.000000309 -0.000000996 32 1 0.000000044 -0.000000176 -0.000000323 33 1 0.000000238 -0.000000323 0.000000354 34 1 0.000000350 -0.000000374 0.000000329 35 1 -0.000000431 0.000000404 -0.000000490 36 1 -0.000000357 0.000000497 -0.000000409 37 1 -0.000000350 0.000000175 -0.000000837 38 1 -0.000000098 0.000000352 0.000000421 39 1 -0.000000411 0.000000842 0.000000444 40 1 -0.000000001 0.000000182 0.000000546 41 1 -0.000000484 0.000001200 0.000000672 42 1 0.000000520 -0.000000287 0.000000987 43 1 0.000000339 -0.000001075 -0.000000723 44 1 0.000000184 0.000000592 0.000001506 45 1 0.000000247 -0.000000914 -0.000001037 46 1 -0.000000213 0.000000082 -0.000000421 47 1 0.000000165 -0.000000849 -0.000001126 48 1 -0.000000273 0.000000198 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001983 RMS 0.000000556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000081 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= 9.55D-12 DEPred=-4.00D-11 R=-2.39D-01 Trust test=-2.39D-01 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.65800230D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46466 0.53534 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 -0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 -0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 -0.00000 -0.00000 0.00000 -0.00000 2.56100 R4 2.53420 0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 -0.00000 0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 -0.00000 0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 -0.00000 0.00000 -0.00000 2.55197 R8 2.72844 0.00000 -0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 -0.00000 0.00000 -0.00000 2.53601 R10 2.44919 -0.00000 -0.00000 0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 -0.00000 0.00000 2.59867 R12 2.50168 -0.00000 -0.00000 0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 0.00000 2.49882 R14 2.55690 0.00000 0.00000 -0.00000 0.00000 2.55690 R15 2.19793 -0.00000 0.00000 -0.00000 0.00000 2.19793 R16 2.94199 0.00000 -0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 -0.00000 0.00000 -0.00000 2.89452 R19 2.89060 -0.00000 0.00000 -0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 -0.00000 0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 -0.00000 0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 -0.00000 0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 -0.00000 0.00000 -0.00000 2.63583 R25 2.63762 -0.00000 -0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 -0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 -0.00000 0.00000 -0.00000 2.06595 R28 2.06575 -0.00000 -0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 -0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 -0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 -0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 -0.00000 0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 -0.00000 0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 -0.00000 0.00000 -0.00000 2.05023 R47 2.65094 0.00000 0.00000 0.00000 0.00000 2.65094 R48 2.05094 -0.00000 -0.00000 0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 -0.00000 0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 -0.00000 0.00000 -0.00000 2.05109 R51 2.70102 0.00000 -0.00000 0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 -0.00000 0.00000 1.56037 A2 1.86160 0.00000 -0.00000 -0.00000 -0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 -0.00000 0.00000 -0.00000 2.26842 A6 1.95711 -0.00000 0.00000 -0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 -0.00000 -0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 -0.00000 0.00000 -0.00000 1.87888 A10 1.90026 0.00000 -0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 -0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 0.00000 0.00000 1.92265 A13 1.90713 0.00000 -0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 -0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 -0.00000 -0.00000 -0.00000 1.92501 A19 1.91059 -0.00000 -0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 -0.00000 -0.00000 -0.00000 1.88478 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 -0.00000 0.00000 1.90278 A23 1.88356 -0.00000 -0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 -0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 -0.00000 0.00000 0.00000 1.95500 A26 1.90753 0.00000 -0.00000 0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 -0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 -0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 -0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 -0.00000 0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 -0.00000 0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 -0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 -0.00000 0.00000 2.17761 A39 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 -0.00000 0.00000 2.05467 A44 2.09660 -0.00000 -0.00000 0.00000 -0.00000 2.09660 A45 2.00156 0.00000 -0.00000 0.00000 -0.00000 2.00156 A46 2.07270 0.00000 -0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 -0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 -0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 -0.00000 0.00000 2.12328 A53 2.09242 -0.00000 -0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 -0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 -0.00000 0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 -0.00000 0.00000 1.92203 A58 2.11033 -0.00000 -0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 -0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 -0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 -0.00000 0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 -0.00000 0.00000 -0.00000 2.00544 A67 2.12206 0.00000 -0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 -0.00000 -0.00000 -0.00000 -0.00000 2.07661 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 -0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 -0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 -0.00000 0.00000 2.09019 A76 2.10314 0.00000 -0.00000 0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 -0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 -0.00000 0.00000 -0.00000 0.00000 2.09081 A79 2.10281 0.00000 -0.00000 0.00000 -0.00000 2.10281 A80 2.08956 -0.00000 0.00000 -0.00000 -0.00000 2.08956 A81 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 0.00000 0.00000 -0.00000 0.00000 2.09330 A83 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D1 0.00526 0.00000 0.00001 0.00000 0.00001 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D3 -0.00480 -0.00000 -0.00000 -0.00000 -0.00001 -0.00480 D4 3.12487 -0.00000 0.00000 -0.00000 0.00000 3.12487 D5 -2.84284 0.00000 -0.00000 -0.00000 -0.00000 -2.84284 D6 -0.75877 -0.00000 -0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 -0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 -0.00000 0.00000 -0.00000 -0.00000 3.00361 D9 0.01504 -0.00000 -0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01687 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12964 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93616 0.00000 0.00001 0.00000 0.00001 1.93617 D14 -2.27057 0.00000 0.00001 0.00000 0.00001 -2.27057 D15 -0.20051 0.00000 0.00000 0.00000 0.00001 -0.20050 D16 -0.02250 -0.00000 -0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 -0.00000 -0.00000 -0.00000 -2.99059 D19 0.15702 0.00000 -0.00000 0.00000 -0.00000 0.15702 D20 -0.00411 -0.00000 -0.00000 -0.00000 -0.00001 -0.00412 D21 3.12128 -0.00000 -0.00000 0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 D23 -3.12614 0.00000 -0.00000 0.00000 -0.00000 -3.12614 D24 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 -0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 -0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 0.00000 -0.00000 0.00000 -0.00000 -0.91612 D31 1.23793 -0.00000 -0.00000 0.00000 -0.00000 1.23793 D32 -2.99482 -0.00000 -0.00000 0.00000 -0.00000 -2.99482 D33 -2.98587 0.00000 -0.00000 0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 -0.00000 0.00000 -0.00000 -0.83182 D35 1.21861 0.00000 -0.00000 0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 -0.00000 0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 -0.00000 0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 -0.00000 0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 -0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 -0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04497 -0.00000 -0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 -0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 -0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 -0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 -0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 0.00000 0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 -0.00000 0.00000 0.00000 1.88658 D64 -1.23760 -0.00000 -0.00000 0.00000 -0.00000 -1.23761 D65 -2.23446 0.00000 -0.00000 0.00000 0.00000 -2.23446 D66 0.92455 -0.00000 -0.00000 0.00000 -0.00000 0.92454 D67 -0.14732 -0.00000 -0.00000 0.00000 0.00000 -0.14732 D68 3.01169 -0.00000 -0.00000 0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 -0.00000 0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 -0.00000 0.00000 -0.00000 3.12960 D71 -3.13808 0.00000 -0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 -0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 -0.00000 -0.00000 -3.13204 D74 0.01663 0.00000 0.00000 -0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 -0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 0.00000 -0.00000 0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00001 0.00368 D86 -3.12475 0.00000 -0.00000 0.00000 -0.00000 -3.12476 D87 3.12871 0.00000 0.00001 0.00000 0.00001 3.12872 D88 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D89 -2.95817 -0.00000 -0.00004 0.00000 -0.00004 -2.95821 D90 0.18628 -0.00000 -0.00004 0.00000 -0.00004 0.18624 D91 0.20059 -0.00000 -0.00005 0.00000 -0.00005 0.20054 D92 -2.93815 -0.00000 -0.00005 0.00000 -0.00005 -2.93819 D93 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 -0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 -0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 -0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 -0.00001 -0.00000 -0.00001 0.02616 D103 0.00902 0.00000 -0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 -0.00001 -0.00000 -0.00001 -3.11828 D105 3.13128 0.00000 0.00000 -0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00707 D107 -0.00754 0.00000 0.00000 -0.00000 0.00000 -0.00754 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 -0.00000 0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00000 0.00000 3.12314 D112 -0.01172 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 -0.00000 0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D116 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 -0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 -0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 -0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.169620D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666344 2.622484 2 9 0 -3.555398 -0.966406 1.769297 3 9 0 -6.962338 -0.892110 -1.447330 4 8 0 -0.771059 0.250103 -1.225937 5 7 0 -2.107287 1.983596 0.748223 6 7 0 1.548476 -1.080829 0.259656 7 7 0 -1.831400 2.689221 -0.369670 8 7 0 -3.692636 3.487776 0.625273 9 7 0 8.589018 0.983229 -1.724632 10 6 0 -1.492579 -0.226754 -0.115883 11 6 0 -0.878226 -1.597556 0.293012 12 6 0 -1.353532 0.788753 1.046292 13 6 0 -2.971504 -0.419544 -0.464816 14 6 0 -0.803506 -2.546903 -0.904046 15 6 0 0.481441 -1.427269 0.908640 16 6 0 -3.932298 -0.775420 0.481627 17 6 0 -3.422678 -0.232981 -1.772409 18 6 0 2.645160 -0.978011 1.082927 19 6 0 -5.275447 -0.939931 0.183828 20 6 0 -4.760322 -0.388432 -2.123520 21 6 0 -3.225107 2.461882 1.316274 22 6 0 2.398284 -1.257583 2.404488 23 6 0 -5.667545 -0.739281 -1.133402 24 6 0 3.930254 -0.573914 0.500099 25 6 0 -2.810314 3.580030 -0.396368 26 6 0 5.129167 -0.655866 1.223947 27 6 0 3.962949 -0.088728 -0.816013 28 6 0 6.328591 -0.255229 0.657053 29 6 0 5.157634 0.313133 -1.393421 30 6 0 6.348406 0.233660 -0.657670 31 6 0 7.583535 0.646735 -1.246546 32 1 0 -1.543337 -2.020637 1.053522 33 1 0 -0.298604 1.051323 1.156142 34 1 0 -1.723738 0.385132 1.987496 35 1 0 -0.125568 -2.143521 -1.657495 36 1 0 -1.792201 -2.676841 -1.352159 37 1 0 -0.433342 -3.525589 -0.587625 38 1 0 -0.968634 1.203503 -1.299703 39 1 0 -2.689897 0.035167 -2.525502 40 1 0 -5.988764 -1.212165 0.953031 41 1 0 -5.102125 -0.241728 -3.142308 42 1 0 -3.647407 2.040623 2.217579 43 1 0 3.080205 -1.234541 3.243037 44 1 0 -2.879192 4.322342 -1.179259 45 1 0 5.130933 -1.048416 2.236105 46 1 0 3.033761 -0.031026 -1.373121 47 1 0 7.253815 -0.322649 1.220360 48 1 0 5.177843 0.690815 -2.410779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442747 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559713 4.266599 6.299651 0.000000 5 N 4.998820 3.441240 6.054887 2.947509 0.000000 6 N 2.562494 5.323687 8.682360 3.059185 4.795207 7 N 5.880288 4.572850 6.349316 2.794067 1.350446 8 N 7.090417 4.600801 5.845514 4.737628 2.188837 9 N 9.348664 12.786534 15.666476 9.401979 11.023915 10 C 3.819915 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121701 6.367328 2.394272 3.813458 12 C 3.595660 2.907152 6.364131 2.406750 1.443829 13 C 4.992138 2.373026 4.137077 2.422745 2.827263 14 C 3.952127 4.149414 6.400368 2.815655 4.995524 15 C 1.750866 4.153214 7.826036 2.989774 4.285002 16 C 5.223334 1.355221 3.593832 3.736430 3.318721 17 C 6.226160 3.619283 3.615152 2.750107 3.605143 18 C 2.538276 6.238441 9.935471 4.302286 5.609714 19 C 6.538955 2.339440 2.347033 4.867559 4.347733 20 C 7.382439 4.115813 2.357923 4.138550 4.572966 21 C 5.876637 3.473828 5.731811 4.168591 1.341998 22 C 1.713969 5.994546 10.128738 5.049538 5.792118 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602625 11.069883 5.075485 6.561580 25 C 7.021415 5.090711 6.192242 3.991887 2.086369 26 C 4.708572 8.707210 12.385315 6.452548 7.717470 27 C 4.964608 7.998730 10.972961 4.763788 6.602206 28 C 6.082430 9.971764 13.471556 7.362475 8.728384 29 C 6.284086 9.357186 12.179871 5.931393 7.756041 30 C 6.762600 10.267213 13.381586 7.142127 8.748575 31 C 8.187966 11.652183 14.628424 8.364029 9.983904 32 H 2.799622 2.381622 6.073995 3.308868 4.055260 33 H 3.260594 3.879935 7.413525 2.557238 2.075300 34 H 3.274413 2.286754 6.393146 3.354398 2.058640 35 H 4.394227 4.989212 6.953533 2.516414 5.171826 36 H 4.824113 3.972145 5.470342 3.102526 5.121577 37 H 3.893253 4.674583 7.092397 3.844132 5.910813 38 H 5.154296 4.562742 6.351211 0.976446 2.469631 39 H 6.420029 4.494167 4.502894 2.327446 3.853970 40 H 6.955486 2.578363 2.609984 5.840426 5.031967 41 H 8.335922 5.200134 2.599296 4.761566 5.390487 42 H 5.764209 3.041653 5.746412 4.830853 2.129372 43 H 2.451574 6.802575 11.089160 6.083430 6.594739 44 H 7.967114 6.092790 6.628307 4.585796 3.127419 45 H 4.443003 8.699251 12.642758 6.964581 7.987410 46 H 4.885011 7.359806 10.033393 3.818030 5.915165 47 H 6.789381 10.842271 14.475492 8.408984 9.652560 48 H 7.107214 9.822877 12.280794 6.081736 8.045104 6 7 8 9 10 6 N 0.000000 7 N 5.102244 0.000000 8 N 6.962405 2.256502 0.000000 9 N 7.600458 10.645724 12.752798 0.000000 10 C 3.180958 2.946543 4.380331 10.280600 0.000000 11 C 2.481331 4.441188 5.821676 10.017986 1.556832 12 C 3.540591 2.417661 3.596303 10.323282 1.549594 13 C 4.625190 3.312599 4.120130 11.713265 1.531712 14 C 3.005894 5.362753 6.863180 10.067507 2.545410 15 C 1.296058 4.891707 6.454524 8.858749 2.527377 16 C 5.493764 4.140317 4.272343 12.835256 2.571047 17 C 5.436958 3.610971 4.434612 12.073206 2.543502 18 C 1.375158 5.966423 7.766618 6.859905 4.372918 19 C 6.825799 5.033743 4.722791 14.126718 3.861158 20 C 6.779371 4.596360 4.870401 13.425552 3.838605 21 C 6.037743 2.199207 1.322318 12.288494 3.504495 22 C 2.313810 6.415874 7.923595 7.771489 4.749073 23 C 7.357189 5.201339 4.986102 14.372411 4.327629 24 C 2.446966 6.678414 8.638371 5.392421 5.468736 25 C 6.415063 1.323831 1.353053 11.766582 4.038156 26 C 3.732532 7.885348 9.764855 4.832321 6.769549 27 C 2.823297 6.441327 8.571853 4.834790 5.502001 28 C 4.867138 8.735524 10.697480 3.509378 7.859321 29 C 4.207352 7.452547 9.616693 3.511855 6.793300 30 C 5.060503 8.545288 10.632862 2.592413 7.873154 31 C 6.455622 9.673761 11.778254 1.163095 9.187885 32 H 3.327578 4.928612 5.928364 10.927304 2.141985 33 H 2.959977 2.712983 4.211601 9.343089 2.162661 34 H 3.980183 3.297977 3.919007 10.976819 2.202735 35 H 2.758117 5.284293 7.046028 9.258784 2.814122 36 H 4.037986 5.455405 6.747176 11.013835 2.760630 37 H 3.259194 6.373848 7.828244 10.150134 3.496690 38 H 3.739735 1.953634 4.042725 9.569629 1.929140 39 H 5.192914 3.525426 4.780520 11.346988 2.703412 40 H 7.570205 5.852694 5.241094 14.983369 4.725388 41 H 7.517177 5.193807 5.485483 13.818746 4.710446 42 H 6.369782 3.226828 2.152147 12.899194 3.902477 43 H 3.357138 7.250615 8.661659 7.742303 5.762666 44 H 7.132249 2.102471 2.148144 11.956879 4.873165 45 H 4.091625 8.320701 10.051228 5.636787 7.076573 46 H 2.444201 5.663607 7.849838 5.658017 4.701777 47 H 5.835124 9.702612 11.605958 3.487271 8.848398 48 H 4.841720 7.568966 9.783967 3.491764 7.113580 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482002 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371765 5.852718 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669314 6.144041 21 C 4.799370 2.524885 3.396941 5.990149 5.387963 22 C 3.912727 4.484229 6.145717 4.781235 2.437343 23 C 5.070392 5.069188 2.796047 5.194129 6.515619 24 C 4.920591 5.483939 6.970593 5.317217 3.576232 25 C 5.569166 3.463338 4.003406 6.467173 6.132841 26 C 6.151600 6.644085 8.278203 6.580348 4.721847 27 C 5.190710 5.701151 6.951217 5.363718 4.109381 28 C 7.339794 7.762500 9.368957 7.652163 5.968763 29 C 6.551824 6.969484 8.214744 6.629818 5.495022 30 C 7.515408 7.907684 9.344763 7.677374 6.295498 31 C 8.888672 9.227592 10.637524 8.981041 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610200 34 H 2.741755 1.088957 2.866751 4.219558 3.051481 35 H 2.160799 4.173320 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709761 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585341 4.897900 40 H 5.167373 5.049529 3.426718 5.667200 6.473931 41 H 5.610795 5.714737 3.426387 5.366729 6.999421 42 H 4.960713 2.863731 3.701960 6.235199 5.548601 43 H 4.950110 5.345786 7.143918 5.831277 3.498589 44 H 6.420019 4.446006 4.796293 7.181277 6.979340 45 H 6.339334 6.843912 8.563874 6.879214 4.850100 46 H 4.531408 5.076804 6.085982 4.612406 3.697332 47 H 8.283444 8.680549 10.363704 8.624432 6.868945 48 H 7.015918 7.390521 8.451718 6.966319 6.128704 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607992 6.747345 0.000000 19 C 1.385567 2.785570 7.971564 0.000000 20 C 2.760828 1.391666 8.091357 2.427624 0.000000 21 C 3.417145 4.103813 6.807888 4.130212 4.723701 22 C 6.633713 7.237395 1.373183 7.994897 8.514923 23 C 2.370803 2.388325 8.606403 1.388920 1.387977 24 C 7.865156 7.703645 1.467805 9.218402 9.079862 25 C 4.582540 4.099699 7.261284 5.181077 4.747028 26 C 9.092606 9.071441 2.508776 10.460331 10.444091 27 C 8.030588 7.448690 2.476563 9.331248 8.825805 28 C 10.275564 10.049379 3.777757 11.633849 11.432992 29 C 9.344925 8.606023 3.756578 10.625774 9.969508 30 C 10.392744 9.845531 4.267535 11.713215 11.222279 31 C 11.731306 11.053830 5.696823 13.035218 12.418190 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576212 5.447885 5.721538 34 H 2.914149 4.171972 4.665155 4.198053 5.169110 35 H 4.575887 3.812388 4.067586 5.600032 4.977796 36 H 3.399733 2.967746 5.339086 4.184389 3.826427 37 H 4.577054 4.602294 4.331059 5.543171 5.560888 38 H 3.984041 2.882581 4.847208 5.034264 4.194023 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638074 1.083792 3.413615 41 H 3.845287 2.167312 8.855232 3.403045 1.084565 42 H 3.320361 4.597802 7.070783 3.958581 5.097453 43 H 7.550588 8.273168 2.218366 8.902947 9.538851 44 H 5.463950 4.625815 7.983087 5.940670 5.159619 45 H 9.235523 9.481423 2.741140 10.607373 10.829535 46 H 7.247082 6.471926 2.660819 8.502537 7.838275 47 H 11.219619 11.088382 4.657047 12.587209 12.470980 48 H 9.670085 8.673516 4.626602 10.893237 10.000721 21 22 23 24 25 21 C 0.000000 22 C 6.829433 0.000000 23 C 4.713158 8.822863 0.000000 24 C 7.815459 2.537919 9.737219 0.000000 25 C 2.086972 7.640470 5.231008 7.968323 0.000000 26 C 8.917554 3.035368 11.051382 1.402877 9.143500 27 C 7.919621 3.766433 9.657658 1.403077 7.714466 28 C 9.954416 4.416508 12.138670 2.424502 9.966870 29 C 9.068071 4.950279 10.879324 2.424609 8.669195 30 C 10.025646 5.215753 12.064660 2.800011 9.754416 31 C 11.255645 6.621427 13.323850 4.229328 10.833242 32 H 4.794827 4.236005 4.840827 5.688540 5.922405 33 H 3.252651 3.763325 6.105228 4.577666 3.887588 34 H 2.649064 4.456844 5.153439 5.924504 4.131686 35 H 6.297633 4.863581 5.741086 4.854748 6.446499 36 H 5.964915 5.804038 4.338235 6.371786 6.410813 37 H 6.875216 4.702627 5.954684 5.379266 7.495092 38 H 3.676754 5.578002 5.087419 5.513402 3.139376 39 H 4.575438 7.201776 3.376996 7.304221 4.136879 40 H 4.611763 8.511837 2.163332 9.949846 5.906653 41 H 5.541810 9.383765 2.145451 9.744812 5.234350 42 H 1.080808 6.889374 4.799782 8.197956 3.146937 43 H 7.558631 1.081069 9.793959 2.946645 8.433479 44 H 3.131877 8.475291 5.779017 8.553486 1.081059 45 H 9.109977 2.745810 11.316195 2.163446 9.561163 46 H 7.254024 4.022263 8.733374 2.146481 6.938803 47 H 10.842998 5.084529 13.140598 3.409980 10.914733 48 H 9.361473 5.891434 11.013597 3.410166 8.730182 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451962 2.453132 1.429318 32 H 6.812778 6.127529 8.077196 7.505799 8.383892 33 H 5.690324 4.832177 6.773173 6.067597 6.938388 34 H 6.973449 6.357878 8.186582 7.667403 8.495844 35 H 6.174793 4.652552 7.111888 5.832419 6.968715 36 H 7.656762 6.333051 8.709098 7.565835 8.673109 37 H 6.516028 5.584940 7.613686 6.829650 7.754287 38 H 6.856328 5.120969 7.694561 6.191341 7.408905 39 H 8.699060 6.870084 9.567972 7.933638 9.231420 40 H 11.135135 10.169966 12.358015 11.492370 12.525595 41 H 11.131713 9.360055 12.045605 10.422531 11.726640 42 H 9.235075 8.464888 10.355033 9.672243 10.556915 43 H 2.934252 4.309061 4.265955 5.311096 5.296439 44 H 9.730969 8.148888 10.445547 8.983886 10.106332 45 H 1.085615 3.405967 2.134697 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250134 3.316147 0.000000 34 H 9.856612 2.587001 1.779317 0.000000 35 H 8.208818 3.061827 4.260695 4.715315 0.000000 36 H 9.947952 2.505960 4.735146 4.531408 1.776324 37 H 9.061611 2.488038 4.899694 4.856965 1.774671 38 H 8.570438 4.032745 2.550151 3.470676 3.470064 39 H 10.370783 4.283730 4.506146 4.628508 3.475039 40 H 13.874471 4.519463 6.127198 4.670323 6.485317 41 H 12.857265 5.782256 6.574380 6.174249 5.530607 42 H 11.835419 4.719743 3.649636 2.548351 6.702732 43 H 6.631406 5.175814 4.582210 5.222795 5.926081 44 H 11.089782 6.855888 4.776306 5.183149 7.044043 45 H 4.584501 6.847598 5.920734 7.007380 6.632509 46 H 4.601720 5.549502 4.321262 5.839583 3.811151 47 H 2.670963 8.961076 7.676649 9.038025 8.127295 48 H 2.672964 8.032908 6.545561 8.189633 6.060287 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088296 4.639654 2.414609 0.000000 40 H 5.007026 6.211945 6.009323 4.953640 0.000000 41 H 4.482187 6.253614 4.750751 2.505188 4.301126 42 H 6.199942 7.012995 4.499763 5.237890 4.202578 43 H 6.851014 5.680483 6.555428 8.257255 9.353652 44 H 7.085195 8.241494 3.659494 4.497563 6.696779 45 H 7.966002 6.713494 7.401202 9.220218 11.194675 46 H 5.503698 4.984956 4.189107 5.838889 9.392126 47 H 9.694869 8.521738 8.734330 10.631882 13.275112 48 H 7.813021 7.251714 6.267098 7.895845 11.816500 41 42 43 44 45 41 H 0.000000 42 H 6.004475 0.000000 43 H 10.426353 7.552418 0.000000 44 H 5.442952 4.163520 9.270925 0.000000 45 H 11.588509 9.306006 2.292170 10.230926 0.000000 46 H 8.328689 7.862751 4.770693 7.345230 4.296478 47 H 13.103766 11.198934 4.726711 11.402277 2.462743 48 H 10.348068 10.056277 6.330301 8.923029 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631488 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4992868911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4449384912 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 551. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3357 1622. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1459 484. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000211 -0.000000656 -0.000000562 2 9 0.000000185 -0.000000202 0.000000207 3 9 -0.000000283 0.000000895 0.000000777 4 8 -0.000000141 0.000000404 0.000000195 5 7 0.000000363 -0.000000036 0.000000719 6 7 -0.000000002 -0.000000123 -0.000000447 7 7 0.000000028 0.000000131 0.000001074 8 7 0.000000242 0.000000172 0.000001343 9 7 -0.000000109 -0.000000186 -0.000000988 10 6 -0.000000012 0.000000141 0.000000189 11 6 -0.000000066 0.000000003 -0.000000242 12 6 0.000000229 -0.000000143 0.000000447 13 6 -0.000000116 0.000000314 0.000000353 14 6 -0.000000311 0.000000264 -0.000000545 15 6 -0.000000019 -0.000000422 -0.000000411 16 6 0.000000039 0.000000154 0.000000420 17 6 -0.000000244 0.000000715 0.000000461 18 6 0.000000157 -0.000000453 -0.000000609 19 6 -0.000000001 0.000000341 0.000000540 20 6 -0.000000334 0.000000907 0.000000578 21 6 0.000000502 -0.000000183 0.000001172 22 6 0.000000299 -0.000000894 -0.000000748 23 6 -0.000000212 0.000000710 0.000000643 24 6 -0.000000028 -0.000000430 -0.000000747 25 6 0.000000343 0.000000343 0.000001416 26 6 0.000000110 -0.000000732 -0.000000923 27 6 -0.000000068 -0.000000092 -0.000000539 28 6 0.000000131 -0.000000649 -0.000001002 29 6 -0.000000182 -0.000000042 -0.000000619 30 6 -0.000000064 -0.000000314 -0.000000851 31 6 -0.000000234 -0.000000302 -0.000000848 32 1 0.000000017 -0.000000157 -0.000000307 33 1 0.000000224 -0.000000317 0.000000336 34 1 0.000000334 -0.000000404 0.000000346 35 1 -0.000000388 0.000000433 -0.000000538 36 1 -0.000000386 0.000000475 -0.000000439 37 1 -0.000000340 0.000000170 -0.000000852 38 1 -0.000000083 0.000000379 0.000000467 39 1 -0.000000351 0.000000856 0.000000406 40 1 0.000000052 0.000000191 0.000000553 41 1 -0.000000460 0.000001201 0.000000681 42 1 0.000000456 -0.000000337 0.000001121 43 1 0.000000392 -0.000001111 -0.000000744 44 1 0.000000159 0.000000519 0.000001567 45 1 0.000000257 -0.000001003 -0.000000983 46 1 -0.000000169 0.000000125 -0.000000420 47 1 0.000000153 -0.000000889 -0.000001121 48 1 -0.000000279 0.000000230 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001567 RMS 0.000000542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000025 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= -9.09D-12 DEPred=-4.17D-11 R= 2.18D-01 Trust test= 2.18D-01 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-9.70514420D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 0.00000 0.00000 0.00000 0.00000 3.23893 R3 2.56100 -0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65922 0.00000 0.00000 0.00000 0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 -0.00000 0.00000 -0.00000 -0.00000 2.72844 R9 2.53601 0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44919 0.00000 0.00000 0.00000 0.00000 2.44919 R11 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 0.00000 0.00000 0.00000 0.00000 2.49882 R14 2.55690 -0.00000 0.00000 -0.00000 -0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 -0.00000 0.00000 0.00000 0.00000 2.94199 R17 2.92831 -0.00000 0.00000 -0.00000 -0.00000 2.92831 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 -0.00000 0.00000 -0.00000 -0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R25 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R26 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R27 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 -0.00000 0.00000 0.00000 0.00000 2.61834 R30 2.62987 0.00000 0.00000 0.00000 0.00000 2.62987 R31 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 -0.00000 0.00000 -0.00000 -0.00000 2.59494 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62468 0.00000 0.00000 -0.00000 -0.00000 2.62468 R35 2.04807 -0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 0.00000 0.00000 0.00000 0.00000 2.62290 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R40 2.65105 -0.00000 0.00000 -0.00000 -0.00000 2.65105 R41 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R45 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R46 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 0.00000 0.00000 0.00000 0.00000 1.86160 A3 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A4 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A7 1.78977 0.00000 0.00000 0.00000 0.00000 1.78977 A8 1.78944 -0.00000 0.00000 -0.00000 -0.00000 1.78944 A9 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A10 1.90026 -0.00000 0.00000 0.00000 0.00000 1.90026 A11 1.93694 0.00000 0.00000 -0.00000 -0.00000 1.93694 A12 1.92265 0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 -0.00000 0.00000 0.00000 0.00000 1.90713 A14 1.91769 0.00000 0.00000 -0.00000 -0.00000 1.91769 A15 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A16 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92501 -0.00000 0.00000 0.00000 0.00000 1.92501 A19 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A20 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.90278 0.00000 0.00000 -0.00000 -0.00000 1.90278 A23 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 A24 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A27 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.03434 0.00000 0.00000 0.00000 0.00000 2.03434 A30 1.91917 0.00000 0.00000 -0.00000 -0.00000 1.91917 A31 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A32 1.92375 -0.00000 0.00000 0.00000 0.00000 1.92375 A33 1.89956 -0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A35 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A38 2.17761 0.00000 0.00000 -0.00000 -0.00000 2.17761 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04551 A41 2.15579 0.00000 0.00000 0.00000 0.00000 2.15579 A42 2.13190 -0.00000 0.00000 -0.00000 -0.00000 2.13190 A43 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A44 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A45 2.00156 -0.00000 0.00000 0.00000 0.00000 2.00156 A46 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A47 2.20881 0.00000 0.00000 -0.00000 -0.00000 2.20881 A48 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 A49 2.11215 0.00000 0.00000 -0.00000 -0.00000 2.11215 A50 2.12185 -0.00000 0.00000 0.00000 0.00000 2.12185 A51 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A54 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A55 2.14068 0.00000 0.00000 0.00000 0.00000 2.14068 A56 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A57 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A58 2.11033 -0.00000 0.00000 0.00000 0.00000 2.11033 A59 2.25076 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A61 2.08622 0.00000 0.00000 -0.00000 -0.00000 2.08622 A62 2.12766 -0.00000 0.00000 0.00000 0.00000 2.12766 A63 2.12618 -0.00000 0.00000 -0.00000 -0.00000 2.12618 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.07634 -0.00000 0.00000 0.00000 0.00000 2.07634 A66 2.00544 0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09853 0.00000 0.00000 -0.00000 -0.00000 2.09853 A71 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07157 -0.00000 0.00000 0.00000 0.00000 2.07157 A74 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A75 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A76 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A77 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A78 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A79 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A80 2.08956 -0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A82 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A83 2.09596 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A84 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 A85 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00527 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12487 0.00000 0.00000 -0.00000 -0.00000 3.12487 D5 -2.84284 -0.00000 0.00000 0.00000 0.00000 -2.84284 D6 -0.75878 0.00000 0.00000 0.00000 0.00000 -0.75877 D7 1.35409 0.00000 0.00000 0.00000 0.00000 1.35409 D8 3.00361 0.00000 0.00000 0.00000 0.00000 3.00361 D9 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D10 -1.01687 0.00000 0.00000 -0.00000 -0.00000 -1.01687 D11 1.05958 -0.00000 0.00000 -0.00000 -0.00000 1.05958 D12 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D13 1.93617 0.00000 0.00000 -0.00000 -0.00000 1.93617 D14 -2.27057 -0.00000 0.00000 -0.00000 -0.00000 -2.27057 D15 -0.20050 0.00000 0.00000 -0.00000 -0.00000 -0.20050 D16 -0.02250 0.00000 0.00000 0.00000 0.00000 -0.02250 D17 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D18 -2.99059 0.00000 0.00000 0.00000 0.00000 -2.99059 D19 0.15702 -0.00000 0.00000 0.00000 0.00000 0.15702 D20 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D21 3.12128 0.00000 0.00000 0.00000 0.00000 3.12128 D22 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D23 -3.12614 -0.00000 0.00000 0.00000 0.00000 -3.12614 D24 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D25 3.13082 0.00000 0.00000 0.00000 0.00000 3.13082 D26 0.01894 -0.00000 0.00000 -0.00000 -0.00000 0.01894 D27 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D30 -0.91612 0.00000 0.00000 0.00000 0.00000 -0.91612 D31 1.23793 -0.00000 0.00000 0.00000 0.00000 1.23793 D32 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D33 -2.98587 0.00000 0.00000 0.00000 0.00000 -2.98587 D34 -0.83182 -0.00000 0.00000 0.00000 0.00000 -0.83182 D35 1.21861 0.00000 0.00000 0.00000 0.00000 1.21861 D36 1.18900 0.00000 0.00000 0.00000 0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 0.00000 0.00000 -2.94015 D38 -0.88971 0.00000 0.00000 0.00000 0.00000 -0.88971 D39 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 -0.00000 -0.00000 -0.83688 D41 -2.94568 -0.00000 0.00000 -0.00000 -0.00000 -2.94568 D42 -2.98288 -0.00000 0.00000 -0.00000 -0.00000 -2.98288 D43 1.21971 0.00000 0.00000 -0.00000 -0.00000 1.21971 D44 -0.88909 -0.00000 0.00000 -0.00000 -0.00000 -0.88909 D45 -0.88091 -0.00000 0.00000 -0.00000 -0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 -0.00000 -0.00000 -2.96150 D47 1.21289 -0.00000 0.00000 -0.00000 -0.00000 1.21289 D48 -3.04497 -0.00000 0.00000 -0.00000 -0.00000 -3.04498 D49 0.08918 0.00000 0.00000 -0.00000 -0.00000 0.08918 D50 1.16894 0.00000 0.00000 -0.00000 -0.00000 1.16894 D51 -1.98008 0.00000 0.00000 -0.00000 -0.00000 -1.98008 D52 -0.94240 -0.00000 0.00000 -0.00000 -0.00000 -0.94240 D53 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 D54 1.11657 0.00000 0.00000 -0.00000 -0.00000 1.11657 D55 -0.98084 0.00000 0.00000 -0.00000 -0.00000 -0.98084 D56 -3.07542 0.00000 0.00000 -0.00000 -0.00000 -3.07542 D57 -1.04855 -0.00000 0.00000 -0.00000 -0.00000 -1.04855 D58 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D59 1.04265 -0.00000 0.00000 -0.00000 -0.00000 1.04265 D60 -3.11998 0.00000 0.00000 -0.00000 -0.00000 -3.11998 D61 1.06579 0.00000 0.00000 -0.00000 -0.00000 1.06579 D62 -1.02879 0.00000 0.00000 -0.00000 -0.00000 -1.02879 D63 1.88658 0.00000 0.00000 0.00000 0.00000 1.88658 D64 -1.23761 0.00000 0.00000 0.00000 0.00000 -1.23760 D65 -2.23446 0.00000 0.00000 0.00000 0.00000 -2.23445 D66 0.92454 0.00000 0.00000 0.00000 0.00000 0.92455 D67 -0.14732 0.00000 0.00000 0.00000 0.00000 -0.14731 D68 3.01168 0.00000 0.00000 0.00000 0.00000 3.01169 D69 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 0.00000 0.00000 -0.00484 D73 -3.13204 -0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D76 -3.13194 0.00000 0.00000 -0.00000 -0.00000 -3.13194 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D79 0.00319 0.00000 0.00000 -0.00000 -0.00000 0.00319 D80 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D81 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D82 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D83 3.13549 -0.00000 0.00000 -0.00000 -0.00000 3.13549 D84 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D86 -3.12476 -0.00000 0.00000 0.00000 0.00000 -3.12476 D87 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -2.95821 0.00000 0.00000 0.00002 0.00002 -2.95819 D90 0.18624 0.00000 0.00000 0.00002 0.00002 0.18626 D91 0.20054 0.00000 0.00000 0.00002 0.00002 0.20056 D92 -2.93819 0.00000 0.00000 0.00002 0.00002 -2.93817 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13925 -0.00000 0.00000 0.00000 0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D99 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D101 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D102 0.02616 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D104 -3.11828 0.00000 0.00000 0.00000 0.00000 -3.11828 D105 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13128 D106 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D107 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D108 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D111 3.12314 0.00000 0.00000 -0.00000 -0.00000 3.12314 D112 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D113 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D114 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 D115 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D116 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.13297 -0.00000 0.00000 -0.00000 -0.00000 3.13297 D120 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00566 D121 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D122 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D123 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D124 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.796277D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666343 2.622486 2 9 0 -3.555396 -0.966402 1.769300 3 9 0 -6.962340 -0.892110 -1.447324 4 8 0 -0.771059 0.250097 -1.225940 5 7 0 -2.107283 1.983597 0.748215 6 7 0 1.548475 -1.080829 0.259658 7 7 0 -1.831394 2.689219 -0.369679 8 7 0 -3.692631 3.487778 0.625259 9 7 0 8.589014 0.983241 -1.724627 10 6 0 -1.492579 -0.226756 -0.115884 11 6 0 -0.878227 -1.597558 0.293016 12 6 0 -1.353530 0.788754 1.046289 13 6 0 -2.971504 -0.419545 -0.464815 14 6 0 -0.803508 -2.546908 -0.904040 15 6 0 0.481440 -1.427270 0.908642 16 6 0 -3.932298 -0.775419 0.481630 17 6 0 -3.422679 -0.232986 -1.772409 18 6 0 2.645159 -0.978012 1.082927 19 6 0 -5.275447 -0.939929 0.183833 20 6 0 -4.760323 -0.388437 -2.123517 21 6 0 -3.225103 2.461885 1.316264 22 6 0 2.398285 -1.257585 2.404488 23 6 0 -5.667546 -0.739282 -1.133398 24 6 0 3.930253 -0.573914 0.500100 25 6 0 -2.810307 3.580029 -0.396379 26 6 0 5.129169 -0.655889 1.223940 27 6 0 3.962943 -0.088703 -0.816003 28 6 0 6.328592 -0.255249 0.657046 29 6 0 5.157628 0.313161 -1.393410 30 6 0 6.348403 0.233666 -0.657667 31 6 0 7.583532 0.646745 -1.246542 32 1 0 -1.543338 -2.020636 1.053526 33 1 0 -0.298601 1.051322 1.156137 34 1 0 -1.723736 0.385136 1.987494 35 1 0 -0.125570 -2.143529 -1.657491 36 1 0 -1.792204 -2.676846 -1.352153 37 1 0 -0.433345 -3.525594 -0.587617 38 1 0 -0.968632 1.203497 -1.299707 39 1 0 -2.689898 0.035160 -2.525502 40 1 0 -5.988763 -1.212160 0.953037 41 1 0 -5.102127 -0.241734 -3.142306 42 1 0 -3.647404 2.040630 2.217570 43 1 0 3.080206 -1.234543 3.243037 44 1 0 -2.879183 4.322339 -1.179273 45 1 0 5.130938 -1.048460 2.236089 46 1 0 3.033753 -0.030984 -1.373105 47 1 0 7.253819 -0.322686 1.220346 48 1 0 5.177834 0.690863 -2.410761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559714 4.266599 6.299652 0.000000 5 N 4.998821 3.441241 6.054887 2.947509 0.000000 6 N 2.562494 5.323685 8.682360 3.059183 4.795202 7 N 5.880289 4.572852 6.349318 2.794067 1.350446 8 N 7.090419 4.600802 5.845513 4.737626 2.188837 9 N 9.348663 12.786530 15.666475 9.401976 11.023903 10 C 3.819916 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595661 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149414 6.400369 2.815654 4.995524 15 C 1.750866 4.153213 7.826036 2.989775 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318722 17 C 6.226161 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238440 9.935471 4.302286 5.609712 19 C 6.538955 2.339440 2.347033 4.867560 4.347734 20 C 7.382439 4.115813 2.357923 4.138551 4.572965 21 C 5.876639 3.473829 5.731810 4.168590 1.341998 22 C 1.713969 5.994546 10.128738 5.049540 5.792120 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602622 11.069882 5.075484 6.561575 25 C 7.021417 5.090713 6.192245 3.991886 2.086369 26 C 4.708572 8.707210 12.385315 6.452550 7.717477 27 C 4.964607 7.998723 10.972959 4.763781 6.602186 28 C 6.082429 9.971764 13.471557 7.362476 8.728387 29 C 6.284085 9.357180 12.179869 5.931387 7.756021 30 C 6.762600 10.267209 13.381585 7.142125 8.748566 31 C 8.187965 11.652179 14.628423 8.364026 9.983894 32 H 2.799622 2.381622 6.073994 3.308868 4.055260 33 H 3.260596 3.879935 7.413525 2.557238 2.075300 34 H 3.274415 2.286754 6.393145 3.354398 2.058640 35 H 4.394226 4.989211 6.953534 2.516414 5.171826 36 H 4.824112 3.972145 5.470343 3.102525 5.121577 37 H 3.893252 4.674583 7.092398 3.844132 5.910813 38 H 5.154297 4.562742 6.351212 0.976446 2.469630 39 H 6.420030 4.494167 4.502894 2.327446 3.853969 40 H 6.955485 2.578363 2.609984 5.840426 5.031968 41 H 8.335922 5.200134 2.599296 4.761566 5.390487 42 H 5.764212 3.041653 5.746409 4.830852 2.129372 43 H 2.451574 6.802575 11.089160 6.083432 6.594741 44 H 7.967115 6.092792 6.628310 4.585796 3.127420 45 H 4.443004 8.699255 12.642758 6.964586 7.987427 46 H 4.885010 7.359796 10.033390 3.818017 5.915132 47 H 6.789381 10.842272 14.475493 8.408987 9.652569 48 H 7.107213 9.822869 12.280791 6.081727 8.045075 6 7 8 9 10 6 N 0.000000 7 N 5.102239 0.000000 8 N 6.962401 2.256502 0.000000 9 N 7.600458 10.645711 12.752783 0.000000 10 C 3.180956 2.946543 4.380330 10.280596 0.000000 11 C 2.481331 4.441188 5.821675 10.017987 1.556832 12 C 3.540588 2.417661 3.596303 10.323274 1.549594 13 C 4.625189 3.312600 4.120129 11.713263 1.531712 14 C 3.005895 5.362753 6.863179 10.067512 2.545410 15 C 1.296058 4.891706 6.454523 8.858749 2.527377 16 C 5.493762 4.140318 4.272343 12.835253 2.571047 17 C 5.436958 3.610972 4.434610 12.073204 2.543502 18 C 1.375158 5.966420 7.766616 6.859905 4.372917 19 C 6.825798 5.033745 4.722791 14.126715 3.861158 20 C 6.779371 4.596361 4.870399 13.425551 3.838605 21 C 6.037739 2.199207 1.322319 12.288481 3.504494 22 C 2.313810 6.415875 7.923597 7.771488 4.749074 23 C 7.357189 5.201341 4.986101 14.372409 4.327629 24 C 2.446966 6.678408 8.638366 5.392420 5.468735 25 C 6.415058 1.323830 1.353053 11.766566 4.038156 26 C 3.732530 7.885354 9.764863 4.832321 6.769551 27 C 2.823299 6.441304 8.571830 4.834790 5.501994 28 C 4.867137 8.735527 10.697485 3.509378 7.859322 29 C 4.207354 7.452524 9.616668 3.511854 6.793293 30 C 5.060503 8.545277 10.632851 2.592413 7.873152 31 C 6.455622 9.673749 11.778241 1.163095 9.187882 32 H 3.327578 4.928613 5.928364 10.927304 2.141985 33 H 2.959972 2.712983 4.211602 9.343080 2.162661 34 H 3.980181 3.297977 3.919007 10.976812 2.202735 35 H 2.758119 5.284292 7.046027 9.258789 2.814122 36 H 4.037987 5.455405 6.747176 11.013839 2.760630 37 H 3.259197 6.373848 7.828244 10.150140 3.496690 38 H 3.739731 1.953633 4.042723 9.569622 1.929141 39 H 5.192914 3.525427 4.780517 11.346987 2.703412 40 H 7.570204 5.852696 5.241095 14.983366 4.725387 41 H 7.517177 5.193808 5.485480 13.818746 4.710446 42 H 6.369779 3.226828 2.152147 12.899183 3.902476 43 H 3.357138 7.250616 8.661663 7.742300 5.762668 44 H 7.132244 2.102471 2.148144 11.956862 4.873165 45 H 4.091622 8.320717 10.051248 5.636787 7.076577 46 H 2.444205 5.663570 7.849802 5.658016 4.701766 47 H 5.835123 9.702621 11.605970 3.487271 8.848400 48 H 4.841722 7.568931 9.783931 3.491764 7.113571 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482001 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371763 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396940 5.990149 5.387963 22 C 3.912727 4.484231 6.145718 4.781234 2.437344 23 C 5.070392 5.069188 2.796047 5.194130 6.515619 24 C 4.920590 5.483935 6.970591 5.317218 3.576232 25 C 5.569166 3.463338 4.003407 6.467173 6.132840 26 C 6.151599 6.644090 8.278204 6.580343 4.721846 27 C 5.190712 5.701135 6.951212 5.363728 4.109382 28 C 7.339792 7.762503 9.368957 7.652160 5.968762 29 C 6.551826 6.969469 8.214739 6.629828 5.495023 30 C 7.515408 7.907677 9.344761 7.677378 6.295498 31 C 8.888672 9.227584 10.637521 8.981045 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741755 1.088957 2.866750 4.219558 3.051481 35 H 2.160799 4.173319 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897901 40 H 5.167373 5.049529 3.426718 5.667200 6.473930 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960712 2.863731 3.701958 6.235199 5.548601 43 H 4.950111 5.345788 7.143919 5.831277 3.498589 44 H 6.420019 4.446006 4.796294 7.181277 6.979339 45 H 6.339330 6.843924 8.563877 6.879201 4.850097 46 H 4.531412 5.076779 6.085974 4.612425 3.697334 47 H 8.283442 8.680556 10.363706 8.624425 6.868944 48 H 7.015921 7.390500 8.451711 6.966335 6.128706 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971563 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417145 4.103811 6.807886 4.130212 4.723699 22 C 6.633713 7.237396 1.373183 7.994898 8.514924 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865155 7.703644 1.467805 9.218401 9.079861 25 C 4.582542 4.099700 7.261281 5.181080 4.747030 26 C 9.092607 9.071442 2.508775 10.460332 10.444092 27 C 8.030583 7.448687 2.476562 9.331244 8.825803 28 C 10.275564 10.049380 3.777756 11.633849 11.432992 29 C 9.344920 8.606021 3.756577 10.625770 9.969506 30 C 10.392741 9.845530 4.267535 11.713213 11.222278 31 C 11.731303 11.053829 5.696823 13.035216 12.418190 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576210 5.447885 5.721538 34 H 2.914148 4.171972 4.665153 4.198052 5.169109 35 H 4.575887 3.812389 4.067587 5.600032 4.977797 36 H 3.399734 2.967747 5.339086 4.184390 3.826428 37 H 4.577054 4.602295 4.331060 5.543172 5.560889 38 H 3.984042 2.882582 4.847206 5.034265 4.194024 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320359 4.597799 7.070782 3.958578 5.097450 43 H 7.550588 8.273169 2.218366 8.902947 9.538852 44 H 5.463953 4.625817 7.983084 5.940673 5.159621 45 H 9.235525 9.481425 2.741139 10.607374 10.829535 46 H 7.247074 6.471921 2.660819 8.502531 7.838272 47 H 11.219621 11.088383 4.657047 12.587211 12.470981 48 H 9.670078 8.673512 4.626602 10.893231 10.000718 21 22 23 24 25 21 C 0.000000 22 C 6.829435 0.000000 23 C 4.713157 8.822863 0.000000 24 C 7.815454 2.537918 9.737218 0.000000 25 C 2.086972 7.640472 5.231010 7.968317 0.000000 26 C 8.917561 3.035368 11.051382 1.402877 9.143507 27 C 7.919600 3.766431 9.657656 1.403077 7.714441 28 C 9.954420 4.416508 12.138670 2.424502 9.966872 29 C 9.068050 4.950277 10.879322 2.424609 8.669169 30 C 10.025637 5.215751 12.064659 2.800011 9.754404 31 C 11.255634 6.621426 13.323848 4.229327 10.833228 32 H 4.794827 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763327 6.105228 4.577662 3.887587 34 H 2.649064 4.456846 5.153438 5.924501 4.131687 35 H 6.297632 4.863581 5.741087 4.854749 6.446498 36 H 5.964915 5.804037 4.338236 6.371787 6.410814 37 H 6.875215 4.702626 5.954685 5.379269 7.495092 38 H 3.676753 5.578003 5.087420 5.513399 3.139375 39 H 4.575436 7.201778 3.376996 7.304220 4.136879 40 H 4.611763 8.511836 2.163332 9.949844 5.906656 41 H 5.541807 9.383766 2.145451 9.744812 5.234351 42 H 1.080808 6.889378 4.799779 8.197953 3.146937 43 H 7.558635 1.081069 9.793959 2.946644 8.433481 44 H 3.131877 8.475292 5.779021 8.553479 1.081059 45 H 9.109995 2.745812 11.316196 2.163445 9.561180 46 H 7.253990 4.022260 8.733370 2.146481 6.938764 47 H 10.843009 5.084530 13.140599 3.409980 10.914744 48 H 9.361441 5.891432 11.013593 3.410165 8.730144 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127531 8.077195 7.505801 8.383892 33 H 5.690330 4.832158 6.773176 6.067579 6.938380 34 H 6.973454 6.357864 8.186585 7.667390 8.495838 35 H 6.174787 4.652564 7.111884 5.832431 6.968718 36 H 7.656756 6.333060 8.709095 7.565845 8.673112 37 H 6.516019 5.584955 7.613681 6.829665 7.754292 38 H 6.856332 5.120955 7.694563 6.191328 7.408899 39 H 8.699061 6.870082 9.567973 7.933636 9.231419 40 H 11.135136 10.169961 12.358015 11.492365 12.525592 41 H 11.131714 9.360054 12.045605 10.422530 11.726640 42 H 9.235083 8.464869 10.355037 9.672224 10.556907 43 H 2.934253 4.309057 4.265955 5.311092 5.296437 44 H 9.730976 8.148862 10.445550 8.983858 10.106319 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250126 3.316146 0.000000 34 H 9.856605 2.587002 1.779317 0.000000 35 H 8.208822 3.061827 4.260695 4.715315 0.000000 36 H 9.947956 2.505960 4.735146 4.531408 1.776324 37 H 9.061617 2.488038 4.899694 4.856966 1.774671 38 H 8.570432 4.032745 2.550151 3.470676 3.470064 39 H 10.370783 4.283730 4.506146 4.628508 3.475040 40 H 13.874468 4.519462 6.127197 4.670322 6.485317 41 H 12.857265 5.782256 6.574380 6.174248 5.530608 42 H 11.835409 4.719743 3.649637 2.548351 6.702731 43 H 6.631403 5.175815 4.582212 5.222797 5.926080 44 H 11.089767 6.855888 4.776305 5.183149 7.044042 45 H 4.584501 6.847594 5.920749 7.007393 6.632497 46 H 4.601720 5.549506 4.321231 5.839562 3.811174 47 H 2.670963 8.961074 7.676658 9.038033 8.127288 48 H 2.672963 8.032911 6.545536 8.189614 6.060304 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088297 4.639655 2.414610 0.000000 40 H 5.007027 6.211945 6.009324 4.953640 0.000000 41 H 4.482189 6.253615 4.750752 2.505188 4.301126 42 H 6.199941 7.012995 4.499762 5.237887 4.202577 43 H 6.851013 5.680481 6.555429 8.257257 9.353652 44 H 7.085196 8.241494 3.659493 4.497563 6.696783 45 H 7.965991 6.713476 7.401210 9.220220 11.194676 46 H 5.503715 4.984983 4.189082 5.838885 9.392119 47 H 9.694862 8.521728 8.734335 10.631883 13.275113 48 H 7.813036 7.251737 6.267078 7.895842 11.816494 41 42 43 44 45 41 H 0.000000 42 H 6.004471 0.000000 43 H 10.426354 7.552422 0.000000 44 H 5.442954 4.163520 9.270927 0.000000 45 H 11.588510 9.306025 2.292176 10.230944 0.000000 46 H 8.328687 7.862721 4.770689 7.345189 4.296478 47 H 13.103767 11.198946 4.726712 11.402288 2.462744 48 H 10.348067 10.056249 6.330297 8.922988 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631489 0.0603771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4995296058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4451811929 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121732.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 596. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3063 1958. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2574. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 809 242. Error on total polarization charges = 0.00597 SCF Done: E(RAPFD) = -1794.25377386 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000320 -0.000000926 -0.000000555 2 9 0.000000191 -0.000000212 0.000000273 3 9 -0.000000250 0.000000896 0.000000793 4 8 -0.000000146 0.000000374 0.000000226 5 7 0.000000185 0.000000002 0.000000787 6 7 -0.000000039 -0.000000250 -0.000000546 7 7 0.000000251 0.000000303 0.000001063 8 7 0.000000467 0.000000162 0.000001607 9 7 -0.000000146 -0.000000197 -0.000000958 10 6 -0.000000011 0.000000106 0.000000106 11 6 -0.000000128 0.000000027 -0.000000271 12 6 0.000000219 -0.000000159 0.000000444 13 6 -0.000000114 0.000000337 0.000000288 14 6 -0.000000289 0.000000272 -0.000000552 15 6 0.000000058 -0.000000166 -0.000000404 16 6 0.000000034 0.000000160 0.000000342 17 6 -0.000000238 0.000000704 0.000000510 18 6 0.000000025 -0.000000562 -0.000000655 19 6 0.000000010 0.000000333 0.000000577 20 6 -0.000000282 0.000000909 0.000000604 21 6 0.000000336 -0.000000176 0.000001143 22 6 0.000000242 -0.000000714 -0.000000579 23 6 -0.000000266 0.000000716 0.000000584 24 6 0.000000073 -0.000000462 -0.000000681 25 6 0.000000125 0.000000183 0.000001225 26 6 0.000000215 -0.000000700 -0.000000872 27 6 -0.000000102 -0.000000092 -0.000000653 28 6 0.000000101 -0.000000602 -0.000001089 29 6 -0.000000007 -0.000000035 -0.000000593 30 6 0.000000013 -0.000000296 -0.000000859 31 6 -0.000000335 -0.000000346 -0.000000824 32 1 0.000000018 -0.000000172 -0.000000305 33 1 0.000000270 -0.000000307 0.000000341 34 1 0.000000329 -0.000000399 0.000000360 35 1 -0.000000398 0.000000431 -0.000000521 36 1 -0.000000384 0.000000483 -0.000000430 37 1 -0.000000344 0.000000174 -0.000000842 38 1 -0.000000102 0.000000388 0.000000464 39 1 -0.000000364 0.000000857 0.000000416 40 1 0.000000036 0.000000187 0.000000547 41 1 -0.000000466 0.000001201 0.000000688 42 1 0.000000500 -0.000000314 0.000001045 43 1 0.000000370 -0.000001097 -0.000000740 44 1 0.000000184 0.000000518 0.000001564 45 1 0.000000235 -0.000000961 -0.000000996 46 1 -0.000000215 0.000000092 -0.000000426 47 1 0.000000114 -0.000000865 -0.000001121 48 1 -0.000000296 0.000000193 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001607 RMS 0.000000542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000040 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= -1.46D-11 DEPred=-2.80D-12 R= 5.20D+00 Trust test= 5.20D+00 RLast= 4.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00186 0.00313 0.00366 0.00490 0.00543 Eigenvalues --- 0.00832 0.01010 0.01315 0.01410 0.01512 Eigenvalues --- 0.01813 0.01864 0.01898 0.02042 0.02060 Eigenvalues --- 0.02121 0.02129 0.02143 0.02162 0.02170 Eigenvalues --- 0.02174 0.02196 0.02200 0.02203 0.02223 Eigenvalues --- 0.02241 0.02244 0.02254 0.02265 0.02357 Eigenvalues --- 0.02479 0.02504 0.02565 0.02824 0.03988 Eigenvalues --- 0.04728 0.04945 0.05086 0.05477 0.05642 Eigenvalues --- 0.05656 0.05702 0.05909 0.06365 0.06572 Eigenvalues --- 0.07508 0.07968 0.08166 0.09216 0.12430 Eigenvalues --- 0.14646 0.15005 0.15880 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16023 0.16087 0.16195 0.16537 0.16908 Eigenvalues --- 0.17421 0.19518 0.20395 0.21862 0.22278 Eigenvalues --- 0.22675 0.22844 0.23431 0.23876 0.24088 Eigenvalues --- 0.24567 0.24713 0.24809 0.24996 0.25052 Eigenvalues --- 0.25161 0.25477 0.25832 0.26288 0.27366 Eigenvalues --- 0.27901 0.28912 0.29587 0.31606 0.31944 Eigenvalues --- 0.32930 0.33194 0.34226 0.34441 0.34473 Eigenvalues --- 0.34525 0.34655 0.34788 0.34935 0.35318 Eigenvalues --- 0.35350 0.35386 0.35442 0.35481 0.35538 Eigenvalues --- 0.35573 0.35904 0.36014 0.36065 0.36264 Eigenvalues --- 0.37047 0.41129 0.41780 0.42410 0.42717 Eigenvalues --- 0.42900 0.44719 0.45320 0.45454 0.46029 Eigenvalues --- 0.46481 0.46755 0.47031 0.47448 0.47640 Eigenvalues --- 0.48334 0.49551 0.49712 0.49979 0.52277 Eigenvalues --- 0.52816 0.53873 0.55098 0.56280 0.60632 Eigenvalues --- 0.64556 0.65690 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-3.63763008D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85960878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 0.00000 0.00000 -0.00000 -0.00000 3.30866 R2 3.23893 -0.00000 0.00000 -0.00000 -0.00000 3.23893 R3 2.56100 0.00000 0.00000 -0.00000 -0.00000 2.56100 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65922 -0.00000 0.00000 -0.00000 -0.00000 2.65922 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R8 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844 R9 2.53601 -0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44919 -0.00000 0.00000 -0.00000 -0.00000 2.44919 R11 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R12 2.50168 -0.00000 0.00000 -0.00000 -0.00000 2.50168 R13 2.49882 -0.00000 0.00000 -0.00000 -0.00000 2.49882 R14 2.55690 0.00000 0.00000 0.00000 0.00000 2.55690 R15 2.19793 0.00000 0.00000 0.00000 0.00000 2.19793 R16 2.94199 0.00000 0.00000 -0.00000 -0.00000 2.94199 R17 2.92831 0.00000 0.00000 0.00000 0.00000 2.92831 R18 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83880 0.00000 0.00000 0.00000 0.00000 2.83880 R21 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R22 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R23 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R24 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R25 2.63762 -0.00000 0.00000 -0.00000 -0.00000 2.63762 R26 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.61834 0.00000 0.00000 -0.00000 -0.00000 2.61834 R30 2.62987 -0.00000 0.00000 -0.00000 -0.00000 2.62987 R31 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 R32 2.59494 0.00000 0.00000 0.00000 0.00000 2.59494 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R35 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R36 2.62290 -0.00000 0.00000 -0.00000 -0.00000 2.62290 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R39 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R40 2.65105 0.00000 0.00000 0.00000 0.00000 2.65105 R41 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R42 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R44 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R45 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R46 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R47 2.65094 -0.00000 0.00000 -0.00000 -0.00000 2.65094 R48 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R49 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70102 A1 1.56037 0.00000 0.00000 0.00000 0.00000 1.56037 A2 1.86160 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A7 1.78977 -0.00000 0.00000 -0.00000 -0.00000 1.78977 A8 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 A9 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 A10 1.90026 0.00000 0.00000 -0.00000 -0.00000 1.90026 A11 1.93694 -0.00000 0.00000 0.00000 0.00000 1.93694 A12 1.92265 -0.00000 0.00000 -0.00000 -0.00000 1.92265 A13 1.90713 0.00000 0.00000 -0.00000 -0.00000 1.90713 A14 1.91769 0.00000 0.00000 0.00000 0.00000 1.91769 A15 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A16 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.91059 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A20 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88477 A21 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A22 1.90278 -0.00000 0.00000 0.00000 0.00000 1.90278 A23 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88356 A24 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A27 2.14436 0.00000 0.00000 0.00000 0.00000 2.14436 A28 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A29 2.03434 0.00000 0.00000 -0.00000 -0.00000 2.03434 A30 1.91917 -0.00000 0.00000 0.00000 0.00000 1.91917 A31 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A32 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A33 1.89956 0.00000 0.00000 -0.00000 -0.00000 1.89956 A34 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A38 2.17761 -0.00000 0.00000 0.00000 0.00000 2.17761 A39 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 A41 2.15579 0.00000 0.00000 -0.00000 -0.00000 2.15579 A42 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A43 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A44 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A45 2.00156 0.00000 0.00000 -0.00000 -0.00000 2.00156 A46 2.07270 -0.00000 0.00000 -0.00000 -0.00000 2.07270 A47 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A48 2.04918 -0.00000 0.00000 0.00000 0.00000 2.04918 A49 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A50 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12185 A51 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A54 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A55 2.14068 0.00000 0.00000 -0.00000 -0.00000 2.14068 A56 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A57 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A58 2.11033 -0.00000 0.00000 -0.00000 -0.00000 2.11033 A59 2.25076 0.00000 0.00000 0.00000 0.00000 2.25076 A60 2.06930 0.00000 0.00000 -0.00000 -0.00000 2.06930 A61 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A62 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A63 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A66 2.00544 -0.00000 0.00000 -0.00000 -0.00000 2.00544 A67 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09853 -0.00000 0.00000 0.00000 0.00000 2.09853 A71 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07660 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A74 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A75 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A76 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A77 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A78 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A79 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A80 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A81 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A82 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A83 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A84 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D1 0.00526 0.00000 0.00000 0.00001 0.00001 0.00527 D2 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12071 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D4 3.12487 -0.00000 0.00000 0.00000 0.00000 3.12487 D5 -2.84284 0.00000 0.00000 -0.00000 -0.00000 -2.84285 D6 -0.75877 -0.00000 0.00000 -0.00000 -0.00000 -0.75878 D7 1.35409 -0.00000 0.00000 -0.00000 -0.00000 1.35409 D8 3.00361 -0.00000 0.00000 0.00000 0.00000 3.00362 D9 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D10 -1.01687 -0.00000 0.00000 0.00000 0.00000 -1.01686 D11 1.05958 0.00000 0.00000 0.00000 0.00000 1.05958 D12 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D13 1.93617 0.00000 0.00000 0.00001 0.00001 1.93617 D14 -2.27057 0.00000 0.00000 0.00001 0.00001 -2.27056 D15 -0.20050 0.00000 0.00000 0.00001 0.00001 -0.20050 D16 -0.02250 -0.00000 0.00000 -0.00000 -0.00000 -0.02250 D17 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D18 -2.99059 -0.00000 0.00000 -0.00000 -0.00000 -2.99060 D19 0.15702 -0.00000 0.00000 -0.00000 -0.00000 0.15702 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12128 -0.00000 0.00000 -0.00000 -0.00000 3.12128 D22 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D23 -3.12614 0.00000 0.00000 -0.00000 -0.00000 -3.12615 D24 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D25 3.13082 -0.00000 0.00000 -0.00000 -0.00000 3.13082 D26 0.01894 0.00000 0.00000 0.00000 0.00000 0.01894 D27 -3.12899 0.00000 0.00000 0.00000 0.00000 -3.12899 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D30 -0.91612 -0.00000 0.00000 -0.00000 -0.00000 -0.91612 D31 1.23793 0.00000 0.00000 -0.00000 -0.00000 1.23792 D32 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99483 D33 -2.98587 -0.00000 0.00000 -0.00000 -0.00000 -2.98587 D34 -0.83182 0.00000 0.00000 -0.00000 -0.00000 -0.83183 D35 1.21861 -0.00000 0.00000 -0.00000 -0.00000 1.21861 D36 1.18900 -0.00000 0.00000 -0.00000 -0.00000 1.18900 D37 -2.94015 -0.00000 0.00000 -0.00000 -0.00000 -2.94015 D38 -0.88971 -0.00000 0.00000 -0.00000 -0.00000 -0.88971 D39 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D40 -0.83688 -0.00000 0.00000 0.00000 0.00000 -0.83688 D41 -2.94568 0.00000 0.00000 0.00000 0.00000 -2.94568 D42 -2.98288 0.00000 0.00000 0.00000 0.00000 -2.98288 D43 1.21971 -0.00000 0.00000 0.00000 0.00000 1.21971 D44 -0.88909 0.00000 0.00000 0.00000 0.00000 -0.88909 D45 -0.88091 0.00000 0.00000 0.00000 0.00000 -0.88091 D46 -2.96150 -0.00000 0.00000 0.00000 0.00000 -2.96150 D47 1.21289 0.00000 0.00000 0.00000 0.00000 1.21289 D48 -3.04498 -0.00000 0.00000 0.00000 0.00000 -3.04497 D49 0.08918 -0.00000 0.00000 0.00000 0.00000 0.08918 D50 1.16894 -0.00000 0.00000 0.00000 0.00000 1.16894 D51 -1.98008 -0.00000 0.00000 0.00000 0.00000 -1.98008 D52 -0.94240 0.00000 0.00000 0.00000 0.00000 -0.94240 D53 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 D54 1.11657 -0.00000 0.00000 0.00000 0.00000 1.11657 D55 -0.98084 -0.00000 0.00000 0.00000 0.00000 -0.98084 D56 -3.07542 -0.00000 0.00000 0.00000 0.00000 -3.07542 D57 -1.04855 0.00000 0.00000 0.00000 0.00000 -1.04854 D58 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D59 1.04265 0.00000 0.00000 0.00000 0.00000 1.04265 D60 -3.11998 -0.00000 0.00000 0.00000 0.00000 -3.11998 D61 1.06579 -0.00000 0.00000 0.00000 0.00000 1.06579 D62 -1.02879 -0.00000 0.00000 0.00000 0.00000 -1.02879 D63 1.88658 -0.00000 0.00000 -0.00000 -0.00000 1.88658 D64 -1.23760 -0.00000 0.00000 -0.00000 -0.00000 -1.23761 D65 -2.23445 -0.00000 0.00000 -0.00000 -0.00000 -2.23446 D66 0.92455 -0.00000 0.00000 -0.00000 -0.00000 0.92454 D67 -0.14731 -0.00000 0.00000 -0.00000 -0.00000 -0.14732 D68 3.01169 -0.00000 0.00000 -0.00000 -0.00000 3.01168 D69 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D70 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D71 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D74 0.01663 -0.00000 0.00000 0.00000 0.00000 0.01663 D75 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D76 -3.13194 -0.00000 0.00000 0.00000 0.00000 -3.13194 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D79 0.00319 -0.00000 0.00000 0.00000 0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 0.00000 0.00000 -3.13572 D81 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D82 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D83 3.13549 0.00000 0.00000 0.00000 0.00000 3.13549 D84 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D85 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D86 -3.12476 0.00000 0.00000 -0.00001 -0.00001 -3.12476 D87 3.12871 0.00000 0.00000 0.00001 0.00001 3.12872 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -2.95819 -0.00000 0.00000 -0.00006 -0.00006 -2.95825 D90 0.18626 -0.00000 0.00000 -0.00006 -0.00006 0.18620 D91 0.20056 -0.00000 0.00000 -0.00006 -0.00006 0.20050 D92 -2.93817 -0.00000 0.00000 -0.00006 -0.00006 -2.93823 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D95 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D98 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D99 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D100 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D101 -3.12972 0.00000 0.00000 -0.00000 -0.00000 -3.12972 D102 0.02616 -0.00000 0.00000 -0.00001 -0.00001 0.02615 D103 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D104 -3.11828 -0.00000 0.00000 -0.00001 -0.00001 -3.11829 D105 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D106 -0.00707 -0.00000 0.00000 0.00000 0.00000 -0.00706 D107 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D108 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D111 3.12314 0.00000 0.00000 0.00001 0.00001 3.12315 D112 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D113 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D114 -3.13817 -0.00000 0.00000 -0.00000 -0.00000 -3.13817 D115 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D116 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D117 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.13297 0.00000 0.00000 0.00000 0.00000 3.13297 D120 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D121 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D122 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D123 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D124 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.841614D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7509 -DE/DX = 0.0 ! ! R2 R(1,22) 1.714 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3552 -DE/DX = 0.0 ! ! R4 R(3,23) 1.341 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4072 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9764 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3504 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4438 -DE/DX = 0.0 ! ! R9 R(5,21) 1.342 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2961 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3752 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3238 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3223 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3531 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1631 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5568 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5496 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5317 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5296 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5022 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0953 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0926 -DE/DX = 0.0 ! ! R23 R(12,34) 1.089 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3948 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3958 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0909 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0933 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0931 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3856 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3917 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0844 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3732 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4678 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3889 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0838 -DE/DX = 0.0 ! ! R36 R(20,23) 1.388 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0846 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0808 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0811 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4029 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4031 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0811 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3858 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0856 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3864 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0849 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4028 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0853 -DE/DX = 0.0 ! ! R49 R(29,30) 1.402 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0854 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4293 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4026 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.6615 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.7784 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5324 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9708 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.1345 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.5463 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.5275 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.6517 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.877 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.9783 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1598 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.2703 -DE/DX = 0.0 ! ! A14 A(12,10,13) 109.8754 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.1131 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.4071 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.43 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.2946 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.4689 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.9897 -DE/DX = 0.0 ! ! A21 A(5,12,10) 109.9165 -DE/DX = 0.0 ! ! A22 A(5,12,33) 109.0214 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.9198 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6336 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.0132 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2932 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.8628 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.577 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.559 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.9606 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5092 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.2225 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8367 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6958 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.5706 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.6567 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.5685 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.7681 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.2817 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.1988 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.5178 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.149 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.7237 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.1261 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6812 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.7567 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.5556 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.4093 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0175 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.573 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4582 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.655 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.8868 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4759 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.6518 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.8713 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.124 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.9127 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.959 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5623 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.5317 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.906 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.821 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.2135 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.9653 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.9034 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.5853 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5097 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.7775 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.2368 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.9807 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.7286 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.692 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.5792 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.7592 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.5013 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.7384 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7945 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.4824 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.723 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.9729 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9371 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.0897 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9485 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.96 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3018 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -178.8037 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2754 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.0419 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -162.8832 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -43.4748 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 77.5836 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.0945 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.8616 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.262 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.7097 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.3157 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 110.9346 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -130.0937 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -11.4877 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.2889 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.0561 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.3486 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 8.9965 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.236 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 178.8362 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0159 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.115 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.184 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.3826 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0851 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.278 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.5548 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.888 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.4897 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.9278 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.5908 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.0776 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.6601 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.8213 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 68.1244 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.458 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.9767 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 71.2594 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -47.9499 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -168.7752 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -170.9066 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 69.8841 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -50.9411 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -50.4722 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -169.6814 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 69.4933 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.4642 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 5.1099 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 66.9755 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -113.4504 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.9957 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 125.5784 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.9749 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.1981 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.2087 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.0772 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 179.7498 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 59.7393 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.7616 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 61.0654 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9451 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 108.0928 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -70.9098 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -128.0249 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 52.9725 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -8.4406 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 172.5568 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.2087 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.3126 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.7987 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2774 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.4525 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.9529 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1476 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4471 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.7135 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.1328 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.183 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6633 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.065 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9823 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6502 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3972 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.211 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.0357 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.2624 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0157 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -169.4953 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 10.6684 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 11.4879 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -168.3484 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9844 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0496 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.139 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.8949 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8658 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1685 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0878 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.878 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.3199 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.4985 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.5168 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.6648 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.4094 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.4048 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.4317 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.7542 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2486 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8627 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 178.9431 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.671 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0802 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8042 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.8908 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0065 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.111 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.941 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.5061 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.3239 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1947 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9756 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9201 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0904 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748108 -1.666343 2.622486 2 9 0 -3.555396 -0.966402 1.769300 3 9 0 -6.962340 -0.892110 -1.447324 4 8 0 -0.771059 0.250097 -1.225940 5 7 0 -2.107283 1.983597 0.748215 6 7 0 1.548475 -1.080829 0.259658 7 7 0 -1.831394 2.689219 -0.369679 8 7 0 -3.692631 3.487778 0.625259 9 7 0 8.589014 0.983241 -1.724627 10 6 0 -1.492579 -0.226756 -0.115884 11 6 0 -0.878227 -1.597558 0.293016 12 6 0 -1.353530 0.788754 1.046289 13 6 0 -2.971504 -0.419545 -0.464815 14 6 0 -0.803508 -2.546908 -0.904040 15 6 0 0.481440 -1.427270 0.908642 16 6 0 -3.932298 -0.775419 0.481630 17 6 0 -3.422679 -0.232986 -1.772409 18 6 0 2.645159 -0.978012 1.082927 19 6 0 -5.275447 -0.939929 0.183833 20 6 0 -4.760323 -0.388437 -2.123517 21 6 0 -3.225103 2.461885 1.316264 22 6 0 2.398285 -1.257585 2.404488 23 6 0 -5.667546 -0.739282 -1.133398 24 6 0 3.930253 -0.573914 0.500100 25 6 0 -2.810307 3.580029 -0.396379 26 6 0 5.129169 -0.655889 1.223940 27 6 0 3.962943 -0.088703 -0.816003 28 6 0 6.328592 -0.255249 0.657046 29 6 0 5.157628 0.313161 -1.393410 30 6 0 6.348403 0.233666 -0.657667 31 6 0 7.583532 0.646745 -1.246542 32 1 0 -1.543338 -2.020636 1.053526 33 1 0 -0.298601 1.051322 1.156137 34 1 0 -1.723736 0.385136 1.987494 35 1 0 -0.125570 -2.143529 -1.657491 36 1 0 -1.792204 -2.676846 -1.352153 37 1 0 -0.433345 -3.525594 -0.587617 38 1 0 -0.968632 1.203497 -1.299707 39 1 0 -2.689898 0.035160 -2.525502 40 1 0 -5.988763 -1.212160 0.953037 41 1 0 -5.102127 -0.241734 -3.142306 42 1 0 -3.647404 2.040630 2.217570 43 1 0 3.080206 -1.234543 3.243037 44 1 0 -2.879183 4.322339 -1.179273 45 1 0 5.130938 -1.048460 2.236089 46 1 0 3.033753 -0.030984 -1.373105 47 1 0 7.253819 -0.322686 1.220346 48 1 0 5.177834 0.690863 -2.410761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442746 0.000000 3 F 8.752931 4.686091 0.000000 4 O 4.559714 4.266599 6.299652 0.000000 5 N 4.998821 3.441241 6.054887 2.947509 0.000000 6 N 2.562494 5.323685 8.682360 3.059183 4.795202 7 N 5.880289 4.572852 6.349318 2.794067 1.350446 8 N 7.090419 4.600802 5.845513 4.737626 2.188837 9 N 9.348663 12.786530 15.666475 9.401976 11.023903 10 C 3.819916 2.890711 5.668661 1.407197 2.451569 11 C 2.841853 3.121700 6.367328 2.394272 3.813458 12 C 3.595661 2.907152 6.364131 2.406750 1.443829 13 C 4.992139 2.373026 4.137077 2.422745 2.827263 14 C 3.952126 4.149414 6.400369 2.815654 4.995524 15 C 1.750866 4.153213 7.826036 2.989775 4.285002 16 C 5.223334 1.355221 3.593833 3.736430 3.318722 17 C 6.226161 3.619283 3.615152 2.750107 3.605142 18 C 2.538276 6.238440 9.935471 4.302286 5.609712 19 C 6.538955 2.339440 2.347033 4.867560 4.347734 20 C 7.382439 4.115813 2.357923 4.138551 4.572965 21 C 5.876639 3.473829 5.731810 4.168590 1.341998 22 C 1.713969 5.994546 10.128738 5.049540 5.792120 23 C 7.491778 3.597001 1.341043 4.996301 4.861071 24 C 3.977936 7.602622 11.069882 5.075484 6.561575 25 C 7.021417 5.090713 6.192245 3.991886 2.086369 26 C 4.708572 8.707210 12.385315 6.452550 7.717477 27 C 4.964607 7.998723 10.972959 4.763781 6.602186 28 C 6.082429 9.971764 13.471557 7.362476 8.728387 29 C 6.284085 9.357180 12.179869 5.931387 7.756021 30 C 6.762600 10.267209 13.381585 7.142125 8.748566 31 C 8.187965 11.652179 14.628423 8.364026 9.983894 32 H 2.799622 2.381622 6.073994 3.308868 4.055260 33 H 3.260596 3.879935 7.413525 2.557238 2.075300 34 H 3.274415 2.286754 6.393145 3.354398 2.058640 35 H 4.394226 4.989211 6.953534 2.516414 5.171826 36 H 4.824112 3.972145 5.470343 3.102525 5.121577 37 H 3.893252 4.674583 7.092398 3.844132 5.910813 38 H 5.154297 4.562742 6.351212 0.976446 2.469630 39 H 6.420030 4.494167 4.502894 2.327446 3.853969 40 H 6.955485 2.578363 2.609984 5.840426 5.031968 41 H 8.335922 5.200134 2.599296 4.761566 5.390487 42 H 5.764212 3.041653 5.746409 4.830852 2.129372 43 H 2.451574 6.802575 11.089160 6.083432 6.594741 44 H 7.967115 6.092792 6.628310 4.585796 3.127420 45 H 4.443004 8.699255 12.642758 6.964586 7.987427 46 H 4.885010 7.359796 10.033390 3.818017 5.915132 47 H 6.789381 10.842272 14.475493 8.408987 9.652569 48 H 7.107213 9.822869 12.280791 6.081727 8.045075 6 7 8 9 10 6 N 0.000000 7 N 5.102239 0.000000 8 N 6.962401 2.256502 0.000000 9 N 7.600458 10.645711 12.752783 0.000000 10 C 3.180956 2.946543 4.380330 10.280596 0.000000 11 C 2.481331 4.441188 5.821675 10.017987 1.556832 12 C 3.540588 2.417661 3.596303 10.323274 1.549594 13 C 4.625189 3.312600 4.120129 11.713263 1.531712 14 C 3.005895 5.362753 6.863179 10.067512 2.545410 15 C 1.296058 4.891706 6.454523 8.858749 2.527377 16 C 5.493762 4.140318 4.272343 12.835253 2.571047 17 C 5.436958 3.610972 4.434610 12.073204 2.543502 18 C 1.375158 5.966420 7.766616 6.859905 4.372917 19 C 6.825798 5.033745 4.722791 14.126715 3.861158 20 C 6.779371 4.596361 4.870399 13.425551 3.838605 21 C 6.037739 2.199207 1.322319 12.288481 3.504494 22 C 2.313810 6.415875 7.923597 7.771488 4.749074 23 C 7.357189 5.201341 4.986101 14.372409 4.327629 24 C 2.446966 6.678408 8.638366 5.392420 5.468735 25 C 6.415058 1.323830 1.353053 11.766566 4.038156 26 C 3.732530 7.885354 9.764863 4.832321 6.769551 27 C 2.823299 6.441304 8.571830 4.834790 5.501994 28 C 4.867137 8.735527 10.697485 3.509378 7.859322 29 C 4.207354 7.452524 9.616668 3.511854 6.793293 30 C 5.060503 8.545277 10.632851 2.592413 7.873152 31 C 6.455622 9.673749 11.778241 1.163095 9.187882 32 H 3.327578 4.928613 5.928364 10.927304 2.141985 33 H 2.959972 2.712983 4.211602 9.343080 2.162661 34 H 3.980181 3.297977 3.919007 10.976812 2.202735 35 H 2.758119 5.284292 7.046027 9.258789 2.814122 36 H 4.037987 5.455405 6.747176 11.013839 2.760630 37 H 3.259197 6.373848 7.828244 10.150140 3.496690 38 H 3.739731 1.953633 4.042723 9.569622 1.929141 39 H 5.192914 3.525427 4.780517 11.346987 2.703412 40 H 7.570204 5.852696 5.241095 14.983366 4.725387 41 H 7.517177 5.193808 5.485480 13.818746 4.710446 42 H 6.369779 3.226828 2.152147 12.899183 3.902476 43 H 3.357138 7.250616 8.661663 7.742300 5.762668 44 H 7.132244 2.102471 2.148144 11.956862 4.873165 45 H 4.091622 8.320717 10.051248 5.636787 7.076577 46 H 2.444205 5.663570 7.849802 5.658016 4.701766 47 H 5.835123 9.702621 11.605970 3.487271 8.848400 48 H 4.841722 7.568931 9.783931 3.491764 7.113571 11 12 13 14 15 11 C 0.000000 12 C 2.547120 0.000000 13 C 2.518697 2.522155 0.000000 14 C 1.529637 3.902941 3.069006 0.000000 15 C 1.502228 2.880421 3.850288 2.488071 0.000000 16 C 3.168413 3.068472 1.394822 3.853256 4.482001 17 C 3.549968 3.642854 1.395767 3.601160 4.884311 18 C 3.663611 4.371763 5.852717 4.278175 2.216729 19 C 4.447465 4.371912 2.449428 4.874842 5.822766 20 C 4.729934 4.799968 2.439699 4.669315 6.144041 21 C 4.799370 2.524884 3.396940 5.990149 5.387963 22 C 3.912727 4.484231 6.145718 4.781234 2.437344 23 C 5.070392 5.069188 2.796047 5.194130 6.515619 24 C 4.920590 5.483935 6.970591 5.317218 3.576232 25 C 5.569166 3.463338 4.003407 6.467173 6.132840 26 C 6.151599 6.644090 8.278204 6.580343 4.721846 27 C 5.190712 5.701135 6.951212 5.363728 4.109382 28 C 7.339792 7.762503 9.368957 7.652160 5.968762 29 C 6.551826 6.969469 8.214739 6.629828 5.495023 30 C 7.515408 7.907677 9.344761 7.677378 6.295498 31 C 8.888672 9.227584 10.637521 8.981045 7.706235 32 H 1.095328 2.815804 2.628405 2.157864 2.114900 33 H 2.845613 1.092650 3.454757 4.176904 2.610199 34 H 2.741755 1.088957 2.866750 4.219558 3.051481 35 H 2.160799 4.173319 3.534676 1.090872 2.732495 36 H 2.169515 4.237374 2.696947 1.093255 3.441234 37 H 2.165815 4.704252 4.013087 1.093147 2.734701 38 H 3.223484 2.413267 2.709762 3.774832 3.728331 39 H 3.727192 3.887348 2.128965 3.585342 4.897901 40 H 5.167373 5.049529 3.426718 5.667200 6.473930 41 H 5.610796 5.714737 3.426387 5.366729 6.999421 42 H 4.960712 2.863731 3.701958 6.235199 5.548601 43 H 4.950111 5.345788 7.143919 5.831277 3.498589 44 H 6.420019 4.446006 4.796294 7.181277 6.979339 45 H 6.339330 6.843924 8.563877 6.879201 4.850097 46 H 4.531412 5.076779 6.085974 4.612425 3.697334 47 H 8.283442 8.680556 10.363706 8.624425 6.868944 48 H 7.015921 7.390500 8.451711 6.966335 6.128706 16 17 18 19 20 16 C 0.000000 17 C 2.373738 0.000000 18 C 6.607991 6.747345 0.000000 19 C 1.385567 2.785570 7.971563 0.000000 20 C 2.760828 1.391666 8.091356 2.427624 0.000000 21 C 3.417145 4.103811 6.807886 4.130212 4.723699 22 C 6.633713 7.237396 1.373183 7.994898 8.514924 23 C 2.370803 2.388325 8.606402 1.388920 1.387977 24 C 7.865155 7.703644 1.467805 9.218401 9.079861 25 C 4.582542 4.099700 7.261281 5.181080 4.747030 26 C 9.092607 9.071442 2.508775 10.460332 10.444092 27 C 8.030583 7.448687 2.476562 9.331244 8.825803 28 C 10.275564 10.049380 3.777756 11.633849 11.432992 29 C 9.344920 8.606021 3.756577 10.625770 9.969506 30 C 10.392741 9.845530 4.267535 11.713213 11.222278 31 C 11.731303 11.053829 5.696823 13.035216 12.418190 32 H 2.754045 3.835821 4.316415 3.981575 4.806940 33 H 4.122584 4.470536 3.576210 5.447885 5.721538 34 H 2.914148 4.171972 4.665153 4.198052 5.169109 35 H 4.575887 3.812389 4.067587 5.600032 4.977797 36 H 3.399734 2.967747 5.339086 4.184390 3.826428 37 H 4.577054 4.602295 4.331060 5.543172 5.560889 38 H 3.984042 2.882582 4.847206 5.034265 4.194024 39 H 3.353123 1.084445 6.519978 3.869930 2.151206 40 H 2.154534 3.869318 8.638073 1.083792 3.413615 41 H 3.845287 2.167312 8.855233 3.403045 1.084565 42 H 3.320359 4.597799 7.070782 3.958578 5.097450 43 H 7.550588 8.273169 2.218366 8.902947 9.538852 44 H 5.463953 4.625817 7.983084 5.940673 5.159621 45 H 9.235525 9.481425 2.741139 10.607374 10.829535 46 H 7.247074 6.471921 2.660819 8.502531 7.838272 47 H 11.219621 11.088383 4.657047 12.587211 12.470981 48 H 9.670078 8.673512 4.626602 10.893231 10.000718 21 22 23 24 25 21 C 0.000000 22 C 6.829435 0.000000 23 C 4.713157 8.822863 0.000000 24 C 7.815454 2.537918 9.737218 0.000000 25 C 2.086972 7.640472 5.231010 7.968317 0.000000 26 C 8.917561 3.035368 11.051382 1.402877 9.143507 27 C 7.919600 3.766431 9.657656 1.403077 7.714441 28 C 9.954420 4.416508 12.138670 2.424502 9.966872 29 C 9.068050 4.950277 10.879322 2.424609 8.669169 30 C 10.025637 5.215751 12.064659 2.800011 9.754404 31 C 11.255634 6.621426 13.323848 4.229327 10.833228 32 H 4.794827 4.236005 4.840827 5.688540 5.922406 33 H 3.252651 3.763327 6.105228 4.577662 3.887587 34 H 2.649064 4.456846 5.153438 5.924501 4.131687 35 H 6.297632 4.863581 5.741087 4.854749 6.446498 36 H 5.964915 5.804037 4.338236 6.371787 6.410814 37 H 6.875215 4.702626 5.954685 5.379269 7.495092 38 H 3.676753 5.578003 5.087420 5.513399 3.139375 39 H 4.575436 7.201778 3.376996 7.304220 4.136879 40 H 4.611763 8.511836 2.163332 9.949844 5.906656 41 H 5.541807 9.383766 2.145451 9.744812 5.234351 42 H 1.080808 6.889378 4.799779 8.197953 3.146937 43 H 7.558635 1.081069 9.793959 2.946644 8.433481 44 H 3.131877 8.475292 5.779021 8.553479 1.081059 45 H 9.109995 2.745812 11.316196 2.163445 9.561180 46 H 7.253990 4.022260 8.733370 2.146481 6.938764 47 H 10.843009 5.084530 13.140599 3.409980 10.914744 48 H 9.361441 5.891432 11.013593 3.410165 8.730144 26 27 28 29 30 26 C 0.000000 27 C 2.417260 0.000000 28 C 1.385820 2.791757 0.000000 29 C 2.791126 1.386422 2.428706 0.000000 30 C 2.412112 2.412346 1.402819 1.401992 0.000000 31 C 3.718068 3.719531 2.451961 2.453132 1.429318 32 H 6.812777 6.127531 8.077195 7.505801 8.383892 33 H 5.690330 4.832158 6.773176 6.067579 6.938380 34 H 6.973454 6.357864 8.186585 7.667390 8.495838 35 H 6.174787 4.652564 7.111884 5.832431 6.968718 36 H 7.656756 6.333060 8.709095 7.565845 8.673112 37 H 6.516019 5.584955 7.613681 6.829665 7.754292 38 H 6.856332 5.120955 7.694563 6.191328 7.408899 39 H 8.699061 6.870082 9.567973 7.933636 9.231419 40 H 11.135136 10.169961 12.358015 11.492365 12.525592 41 H 11.131714 9.360054 12.045605 10.422530 11.726640 42 H 9.235083 8.464869 10.355037 9.672224 10.556907 43 H 2.934253 4.309057 4.265955 5.311092 5.296437 44 H 9.730976 8.148862 10.445550 8.983858 10.106319 45 H 1.085615 3.405967 2.134698 3.876594 3.391149 46 H 3.394984 1.084937 3.876567 2.151673 3.401294 47 H 2.150622 3.877026 1.085311 3.410284 2.157832 48 H 3.876488 2.151031 3.410398 1.085390 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.782892 0.000000 33 H 8.250126 3.316146 0.000000 34 H 9.856605 2.587002 1.779317 0.000000 35 H 8.208822 3.061827 4.260695 4.715315 0.000000 36 H 9.947956 2.505960 4.735146 4.531408 1.776324 37 H 9.061617 2.488038 4.899694 4.856966 1.774671 38 H 8.570432 4.032745 2.550151 3.470676 3.470064 39 H 10.370783 4.283730 4.506146 4.628508 3.475040 40 H 13.874468 4.519462 6.127197 4.670322 6.485317 41 H 12.857265 5.782256 6.574380 6.174248 5.530608 42 H 11.835409 4.719743 3.649637 2.548351 6.702731 43 H 6.631403 5.175815 4.582212 5.222797 5.926080 44 H 11.089767 6.855888 4.776305 5.183149 7.044042 45 H 4.584501 6.847594 5.920749 7.007393 6.632497 46 H 4.601720 5.549506 4.321231 5.839562 3.811174 47 H 2.670963 8.961074 7.676658 9.038033 8.127288 48 H 2.672963 8.032911 6.545536 8.189614 6.060304 36 37 38 39 40 36 H 0.000000 37 H 1.775214 0.000000 38 H 3.967125 4.812266 0.000000 39 H 3.088297 4.639655 2.414610 0.000000 40 H 5.007027 6.211945 6.009324 4.953640 0.000000 41 H 4.482189 6.253615 4.750752 2.505188 4.301126 42 H 6.199941 7.012995 4.499762 5.237887 4.202577 43 H 6.851013 5.680481 6.555429 8.257257 9.353652 44 H 7.085196 8.241494 3.659493 4.497563 6.696783 45 H 7.965991 6.713476 7.401210 9.220220 11.194676 46 H 5.503715 4.984983 4.189082 5.838885 9.392119 47 H 9.694862 8.521728 8.734335 10.631883 13.275113 48 H 7.813036 7.251737 6.267078 7.895842 11.816494 41 42 43 44 45 41 H 0.000000 42 H 6.004471 0.000000 43 H 10.426354 7.552422 0.000000 44 H 5.442954 4.163520 9.270927 0.000000 45 H 11.588510 9.306025 2.292176 10.230944 0.000000 46 H 8.328687 7.862721 4.770689 7.345189 4.296478 47 H 13.103767 11.198946 4.726712 11.402288 2.462744 48 H 10.348067 10.056249 6.330297 8.922988 4.961920 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488951 4.303712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864516 0.0631489 0.0603771 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01480 -24.78100 -24.76733 -19.19664 -14.47653 Alpha occ. eigenvalues -- -14.41241 -14.38249 -14.37372 -14.37266 -10.31915 Alpha occ. eigenvalues -- -10.31485 -10.30280 -10.29332 -10.28952 -10.27187 Alpha occ. eigenvalues -- -10.27105 -10.26679 -10.26364 -10.25911 -10.25696 Alpha occ. eigenvalues -- -10.25006 -10.24691 -10.24313 -10.24136 -10.24063 Alpha occ. eigenvalues -- -10.23711 -10.23682 -10.23671 -10.23090 -10.23069 Alpha occ. eigenvalues -- -10.20513 -8.03127 -5.97769 -5.97408 -5.97138 Alpha occ. eigenvalues -- -1.26531 -1.25572 -1.12291 -1.06078 -1.00326 Alpha occ. eigenvalues -- -0.94055 -0.92795 -0.90225 -0.89842 -0.87808 Alpha occ. eigenvalues -- -0.84849 -0.83173 -0.81883 -0.79302 -0.78607 Alpha occ. eigenvalues -- -0.78459 -0.76623 -0.74850 -0.69249 -0.67518 Alpha occ. eigenvalues -- -0.65864 -0.65760 -0.65632 -0.64371 -0.62477 Alpha occ. eigenvalues -- -0.61798 -0.60647 -0.58457 -0.57456 -0.56451 Alpha occ. eigenvalues -- -0.55910 -0.55478 -0.53717 -0.53402 -0.51567 Alpha occ. eigenvalues -- -0.51199 -0.50168 -0.49396 -0.48938 -0.48292 Alpha occ. eigenvalues -- -0.47979 -0.47187 -0.46588 -0.46203 -0.45662 Alpha occ. eigenvalues -- -0.45169 -0.44923 -0.44766 -0.44422 -0.43786 Alpha occ. eigenvalues -- -0.42810 -0.41760 -0.41359 -0.40595 -0.40368 Alpha occ. eigenvalues -- -0.38988 -0.38626 -0.38292 -0.37677 -0.37598 Alpha occ. eigenvalues -- -0.37327 -0.37270 -0.36904 -0.36281 -0.35943 Alpha occ. eigenvalues -- -0.34187 -0.33908 -0.31621 -0.31114 -0.30428 Alpha occ. eigenvalues -- -0.30144 -0.29455 -0.28832 -0.28433 -0.28183 Alpha occ. eigenvalues -- -0.27586 -0.26196 -0.24053 Alpha virt. eigenvalues -- -0.06608 -0.03332 -0.02014 -0.01700 -0.00954 Alpha virt. eigenvalues -- -0.00481 0.00863 0.03654 0.03727 0.04258 Alpha virt. eigenvalues -- 0.07789 0.08416 0.09837 0.10603 0.10770 Alpha virt. eigenvalues -- 0.12058 0.12502 0.12807 0.13506 0.14240 Alpha virt. eigenvalues -- 0.14499 0.15038 0.15178 0.15434 0.16569 Alpha virt. eigenvalues -- 0.17010 0.17178 0.17416 0.18085 0.18215 Alpha virt. eigenvalues -- 0.18714 0.19563 0.20074 0.20738 0.20996 Alpha virt. eigenvalues -- 0.21544 0.21881 0.22244 0.23416 0.24222 Alpha virt. eigenvalues -- 0.24888 0.25086 0.25784 0.26824 0.27411 Alpha virt. eigenvalues -- 0.28919 0.29929 0.30159 0.30536 0.32071 Alpha virt. eigenvalues -- 0.32922 0.33498 0.34091 0.35252 0.36521 Alpha virt. eigenvalues -- 0.37593 0.37873 0.38648 0.39718 0.40795 Alpha virt. eigenvalues -- 0.43420 0.43560 0.44035 0.45033 0.48063 Alpha virt. eigenvalues -- 0.48642 0.49822 0.50370 0.50856 0.51630 Alpha virt. eigenvalues -- 0.51833 0.51983 0.52392 0.53397 0.54029 Alpha virt. eigenvalues -- 0.54106 0.54477 0.54768 0.55258 0.56258 Alpha virt. eigenvalues -- 0.56515 0.57539 0.57611 0.58238 0.58280 Alpha virt. eigenvalues -- 0.58395 0.59183 0.59436 0.59835 0.60576 Alpha virt. eigenvalues -- 0.61096 0.61269 0.61930 0.62189 0.63197 Alpha virt. eigenvalues -- 0.63855 0.64369 0.65188 0.65625 0.65738 Alpha virt. eigenvalues -- 0.66262 0.66498 0.66877 0.67086 0.67862 Alpha virt. eigenvalues -- 0.68726 0.70021 0.71363 0.71898 0.72650 Alpha virt. eigenvalues -- 0.73238 0.73684 0.74660 0.74944 0.76010 Alpha virt. eigenvalues -- 0.76814 0.77138 0.78252 0.78575 0.78906 Alpha virt. eigenvalues -- 0.79147 0.79626 0.79823 0.80713 0.81282 Alpha virt. eigenvalues -- 0.81974 0.82469 0.82626 0.82994 0.83417 Alpha virt. eigenvalues -- 0.83967 0.84559 0.85103 0.85740 0.86243 Alpha virt. eigenvalues -- 0.86850 0.87497 0.88182 0.88431 0.88517 Alpha virt. eigenvalues -- 0.88728 0.89501 0.90355 0.90385 0.91188 Alpha virt. eigenvalues -- 0.92051 0.93456 0.93732 0.94795 0.95492 Alpha virt. eigenvalues -- 0.95643 0.96746 0.98078 0.98141 0.98793 Alpha virt. eigenvalues -- 0.99812 1.00030 1.00652 1.01860 1.02373 Alpha virt. eigenvalues -- 1.04024 1.04521 1.05301 1.07246 1.08949 Alpha virt. eigenvalues -- 1.09758 1.11706 1.12643 1.13080 1.13993 Alpha virt. eigenvalues -- 1.15277 1.15853 1.16647 1.17009 1.17866 Alpha virt. eigenvalues -- 1.18983 1.19566 1.21064 1.21756 1.22087 Alpha virt. eigenvalues -- 1.23048 1.23265 1.24142 1.25242 1.26850 Alpha virt. eigenvalues -- 1.27849 1.28545 1.29376 1.31051 1.31480 Alpha virt. eigenvalues -- 1.31971 1.32497 1.34280 1.34958 1.35857 Alpha virt. eigenvalues -- 1.36606 1.36955 1.37141 1.37758 1.38018 Alpha virt. eigenvalues -- 1.38353 1.38910 1.39541 1.39920 1.41475 Alpha virt. eigenvalues -- 1.42833 1.43129 1.43412 1.44470 1.45360 Alpha virt. eigenvalues -- 1.45949 1.47496 1.48507 1.49160 1.50144 Alpha virt. eigenvalues -- 1.51522 1.52039 1.52651 1.53444 1.54818 Alpha virt. eigenvalues -- 1.57471 1.59123 1.60839 1.62355 1.62828 Alpha virt. eigenvalues -- 1.64369 1.65676 1.67406 1.68632 1.70344 Alpha virt. eigenvalues -- 1.71921 1.72950 1.74733 1.75000 1.75241 Alpha virt. eigenvalues -- 1.76228 1.76803 1.77485 1.78480 1.79506 Alpha virt. eigenvalues -- 1.80153 1.80476 1.80792 1.81379 1.81793 Alpha virt. eigenvalues -- 1.82196 1.82838 1.84748 1.85486 1.85899 Alpha virt. eigenvalues -- 1.87197 1.88227 1.89009 1.89795 1.91176 Alpha virt. eigenvalues -- 1.91419 1.92269 1.92665 1.93081 1.93323 Alpha virt. eigenvalues -- 1.93786 1.93898 1.95167 1.95685 1.96505 Alpha virt. eigenvalues -- 1.96820 1.97825 1.97938 1.98633 2.00059 Alpha virt. eigenvalues -- 2.00674 2.01091 2.02788 2.03820 2.04978 Alpha virt. eigenvalues -- 2.05155 2.06103 2.06493 2.06722 2.08184 Alpha virt. eigenvalues -- 2.08766 2.09576 2.10478 2.10989 2.11821 Alpha virt. eigenvalues -- 2.12204 2.12761 2.14713 2.15227 2.15891 Alpha virt. eigenvalues -- 2.17941 2.18685 2.20560 2.21741 2.22570 Alpha virt. eigenvalues -- 2.23747 2.24358 2.24639 2.25510 2.25970 Alpha virt. eigenvalues -- 2.27015 2.27401 2.27984 2.28710 2.29322 Alpha virt. eigenvalues -- 2.29738 2.30884 2.31189 2.32721 2.32761 Alpha virt. eigenvalues -- 2.35016 2.35233 2.35519 2.37030 2.37662 Alpha virt. eigenvalues -- 2.38984 2.39658 2.40019 2.40842 2.41294 Alpha virt. eigenvalues -- 2.42073 2.43953 2.45121 2.45771 2.46658 Alpha virt. eigenvalues -- 2.47651 2.48810 2.48966 2.50030 2.50219 Alpha virt. eigenvalues -- 2.50788 2.52283 2.53782 2.53983 2.55397 Alpha virt. eigenvalues -- 2.56501 2.57133 2.57855 2.58272 2.58435 Alpha virt. eigenvalues -- 2.58595 2.59326 2.59957 2.61020 2.61331 Alpha virt. eigenvalues -- 2.61867 2.64097 2.64656 2.65735 2.65914 Alpha virt. eigenvalues -- 2.66901 2.68576 2.69232 2.69633 2.69969 Alpha virt. eigenvalues -- 2.71851 2.73036 2.75033 2.75587 2.76063 Alpha virt. eigenvalues -- 2.77387 2.78561 2.79480 2.80316 2.82617 Alpha virt. eigenvalues -- 2.83167 2.83997 2.84413 2.86860 2.88827 Alpha virt. eigenvalues -- 2.89753 2.91469 2.91588 2.93979 2.94786 Alpha virt. eigenvalues -- 2.97614 2.98114 3.02120 3.04870 3.05119 Alpha virt. eigenvalues -- 3.05654 3.06786 3.08758 3.10889 3.12903 Alpha virt. eigenvalues -- 3.14034 3.18486 3.19413 3.19812 3.20052 Alpha virt. eigenvalues -- 3.24359 3.25789 3.27270 3.30814 3.32051 Alpha virt. eigenvalues -- 3.35764 3.36568 3.39309 3.40624 3.46307 Alpha virt. eigenvalues -- 3.47037 3.47712 3.48313 3.50665 3.52458 Alpha virt. eigenvalues -- 3.54456 3.56496 3.57692 3.78451 3.82144 Alpha virt. eigenvalues -- 3.84348 3.97211 4.04127 4.06983 4.09235 Alpha virt. eigenvalues -- 4.10070 4.10898 4.14831 4.16322 4.16435 Alpha virt. eigenvalues -- 4.18965 4.19901 4.24532 4.29075 4.32934 Alpha virt. eigenvalues -- 4.37437 4.38330 4.42677 4.43441 4.44895 Alpha virt. eigenvalues -- 4.45251 4.49602 4.53393 4.61579 4.64859 Alpha virt. eigenvalues -- 4.65205 4.77015 4.87735 4.91811 5.32354 Alpha virt. eigenvalues -- 5.73053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.362860 -0.000073 -0.000000 0.000016 0.000051 -0.081888 2 F -0.000073 9.110218 -0.000001 0.000014 -0.001067 -0.000000 3 F -0.000000 -0.000001 9.079492 0.000000 -0.000000 -0.000000 4 O 0.000016 0.000014 0.000000 8.217061 -0.005599 0.003531 5 N 0.000051 -0.001067 -0.000000 -0.005599 6.773178 0.000009 6 N -0.081888 -0.000000 -0.000000 0.003531 0.000009 6.884735 7 N -0.000002 -0.000006 -0.000000 -0.017271 0.258678 0.000003 8 N 0.000000 0.000014 -0.000000 -0.000015 -0.075657 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002996 0.000096 0.000000 0.226197 -0.041125 -0.004051 11 C -0.065653 -0.005870 -0.000000 -0.063650 0.003909 -0.065206 12 C 0.003041 -0.002066 -0.000000 -0.044303 0.234078 -0.003507 13 C -0.000245 -0.057880 0.000016 -0.055122 -0.012825 0.000038 14 C 0.003585 0.000090 -0.000000 -0.003052 -0.000091 -0.006533 15 C 0.288718 -0.000022 0.000000 -0.004041 0.000404 0.441553 16 C -0.000062 0.267461 0.003345 0.003186 -0.000779 -0.000002 17 C 0.000004 0.003028 0.003221 -0.007338 0.000894 0.000003 18 C -0.091067 -0.000000 -0.000000 0.000329 -0.000005 0.428586 19 C -0.000001 -0.037529 -0.037110 -0.000051 -0.000057 0.000000 20 C -0.000000 -0.000030 -0.040934 0.000961 0.000005 0.000000 21 C -0.000002 0.000351 0.000000 -0.000222 0.374919 -0.000000 22 C 0.317196 0.000000 0.000000 -0.000013 -0.000001 -0.108238 23 C -0.000000 0.002532 0.288525 -0.000016 0.000028 0.000000 24 C 0.003012 0.000000 -0.000000 0.000027 -0.000000 -0.069319 25 C 0.000000 -0.000001 0.000000 0.000224 -0.109804 -0.000000 26 C 0.000255 0.000000 0.000000 0.000000 0.000000 0.004723 27 C 0.000141 -0.000000 0.000000 -0.000135 0.000000 -0.007843 28 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000115 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000810 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000013 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000837 0.012801 0.000000 0.003148 0.000003 0.003781 33 H -0.002076 0.000178 0.000000 -0.000382 -0.035674 0.001883 34 H 0.001764 0.011269 0.000000 0.003521 -0.033691 0.000176 35 H 0.000236 -0.000002 -0.000000 0.007285 -0.000002 0.007422 36 H -0.000172 0.000007 0.000000 -0.000372 -0.000001 0.000270 37 H 0.000914 -0.000000 0.000000 0.000198 0.000001 -0.000253 38 H 0.000012 0.000002 0.000000 0.286487 -0.008434 0.000016 39 H 0.000000 -0.000019 -0.000021 0.020526 0.000050 -0.000000 40 H 0.000000 -0.000491 -0.001589 0.000000 -0.000000 -0.000000 41 H 0.000000 0.000001 -0.000957 0.000004 -0.000001 0.000000 42 H -0.000001 0.001531 -0.000000 0.000001 -0.043868 -0.000000 43 H -0.029958 0.000000 -0.000000 -0.000000 0.000000 0.003966 44 H 0.000000 -0.000000 0.000000 0.000005 0.005106 -0.000000 45 H -0.000048 0.000000 0.000000 0.000000 0.000000 0.000007 46 H 0.000116 -0.000000 -0.000000 0.000590 -0.000000 0.015926 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000002 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.002996 -0.065653 0.003041 2 F -0.000006 0.000014 0.000000 0.000096 -0.005870 -0.002066 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.017271 -0.000015 -0.000000 0.226197 -0.063650 -0.044303 5 N 0.258678 -0.075657 0.000000 -0.041125 0.003909 0.234078 6 N 0.000003 0.000000 -0.000000 -0.004051 -0.065206 -0.003507 7 N 6.849380 -0.062470 -0.000000 0.000281 0.000059 -0.059779 8 N -0.062470 6.741020 0.000000 -0.000160 0.000000 0.005636 9 N -0.000000 0.000000 6.729638 -0.000000 0.000000 0.000000 10 C 0.000281 -0.000160 -0.000000 4.968341 0.346286 0.329763 11 C 0.000059 0.000000 0.000000 0.346286 5.160671 -0.053547 12 C -0.059779 0.005636 0.000000 0.329763 -0.053547 5.076338 13 C -0.001924 -0.000779 -0.000000 0.282316 -0.067296 -0.070569 14 C -0.000002 0.000000 -0.000000 -0.046580 0.354556 0.005475 15 C -0.000025 -0.000000 0.000000 -0.042176 0.319435 -0.007938 16 C 0.000034 -0.000217 0.000000 -0.050352 -0.000213 -0.005710 17 C 0.000912 -0.000182 -0.000000 -0.042284 -0.003465 0.003940 18 C 0.000000 -0.000000 -0.000000 0.000315 0.005140 -0.000131 19 C 0.000001 -0.000024 0.000000 0.005249 0.000048 -0.000254 20 C -0.000097 0.000027 0.000000 0.005946 -0.000077 -0.000104 21 C -0.107690 0.500208 0.000000 -0.002558 -0.000007 -0.036896 22 C 0.000000 -0.000000 -0.000000 0.000057 0.002547 -0.000290 23 C 0.000006 -0.000004 0.000000 -0.000110 0.000001 0.000010 24 C 0.000000 0.000000 0.000012 -0.000002 -0.000064 0.000013 25 C 0.449486 0.455437 0.000000 0.000591 0.000008 0.009028 26 C 0.000000 0.000000 -0.000088 -0.000000 0.000003 0.000000 27 C -0.000000 -0.000000 -0.000087 -0.000003 -0.000021 0.000000 28 C -0.000000 -0.000000 -0.000095 -0.000000 -0.000000 0.000000 29 C 0.000000 -0.000000 -0.000052 0.000000 -0.000001 -0.000000 30 C 0.000000 0.000000 -0.098321 0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.882307 0.000000 0.000000 0.000000 32 H 0.000006 -0.000000 -0.000000 -0.034984 0.383712 -0.004743 33 H 0.000356 -0.000201 -0.000000 -0.037497 -0.008556 0.378399 34 H 0.004072 0.000240 0.000000 -0.027077 -0.002464 0.369002 35 H 0.000001 0.000000 -0.000000 -0.007731 -0.032106 0.000222 36 H 0.000000 -0.000000 0.000000 -0.007271 -0.032662 0.000073 37 H 0.000000 0.000000 0.000000 0.004786 -0.031368 -0.000069 38 H 0.054727 0.000315 -0.000000 -0.029481 0.006436 -0.008103 39 H 0.000038 -0.000002 -0.000000 -0.013148 -0.000068 0.000563 40 H 0.000000 -0.000000 0.000000 -0.000082 0.000002 0.000000 41 H -0.000001 0.000001 0.000000 -0.000094 0.000001 0.000001 42 H 0.002877 -0.028760 0.000000 0.000004 0.000009 0.001710 43 H 0.000000 -0.000000 0.000000 0.000001 -0.000033 0.000000 44 H -0.048743 -0.040728 -0.000000 0.000006 0.000000 -0.000138 45 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 46 H 0.000000 0.000000 -0.000000 0.000001 -0.000066 -0.000001 47 H -0.000000 -0.000000 0.000557 0.000000 0.000000 -0.000000 48 H -0.000000 -0.000000 0.000529 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S -0.000245 0.003585 0.288718 -0.000062 0.000004 -0.091067 2 F -0.057880 0.000090 -0.000022 0.267461 0.003028 -0.000000 3 F 0.000016 -0.000000 0.000000 0.003345 0.003221 -0.000000 4 O -0.055122 -0.003052 -0.004041 0.003186 -0.007338 0.000329 5 N -0.012825 -0.000091 0.000404 -0.000779 0.000894 -0.000005 6 N 0.000038 -0.006533 0.441553 -0.000002 0.000003 0.428586 7 N -0.001924 -0.000002 -0.000025 0.000034 0.000912 0.000000 8 N -0.000779 0.000000 -0.000000 -0.000217 -0.000182 -0.000000 9 N -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C 0.282316 -0.046580 -0.042176 -0.050352 -0.042284 0.000315 11 C -0.067296 0.354556 0.319435 -0.000213 -0.003465 0.005140 12 C -0.070569 0.005475 -0.007938 -0.005710 0.003940 -0.000131 13 C 5.236148 -0.011478 0.005666 0.426211 0.509888 0.000013 14 C -0.011478 5.012855 -0.053602 -0.000715 0.000070 0.000192 15 C 0.005666 -0.053602 5.168456 0.000181 -0.000150 -0.058200 16 C 0.426211 -0.000715 0.000181 4.652443 -0.018862 -0.000000 17 C 0.509888 0.000070 -0.000150 -0.018862 4.959381 -0.000000 18 C 0.000013 0.000192 -0.058200 -0.000000 -0.000000 4.715161 19 C -0.076661 -0.000039 0.000000 0.442866 -0.034430 0.000000 20 C -0.043627 -0.000059 0.000002 -0.031996 0.443584 -0.000000 21 C 0.003468 -0.000000 -0.000008 0.003210 -0.000146 0.000000 22 C -0.000001 -0.000047 -0.070699 0.000000 -0.000000 0.495526 23 C -0.026131 0.000017 0.000000 -0.005003 -0.013890 0.000000 24 C 0.000000 -0.000007 0.014506 0.000000 -0.000000 0.347534 25 C 0.000788 0.000000 0.000000 0.000009 0.000921 -0.000000 26 C 0.000000 -0.000000 -0.000084 -0.000000 -0.000000 -0.047573 27 C -0.000000 -0.000007 -0.000125 0.000000 0.000000 -0.041650 28 C -0.000000 0.000000 0.000003 0.000000 0.000000 0.006523 29 C -0.000000 -0.000000 -0.000025 0.000000 0.000000 0.007132 30 C 0.000000 0.000000 0.000001 -0.000000 -0.000000 0.000546 31 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000002 32 H -0.009528 -0.033041 -0.037105 0.000235 0.000269 -0.000108 33 H 0.006081 -0.000152 0.003286 0.000152 -0.000081 0.001180 34 H -0.003922 -0.000060 0.000701 0.000617 -0.000473 -0.000011 35 H -0.000381 0.392970 -0.009854 -0.000026 0.000411 0.000036 36 H 0.008069 0.381303 0.005929 0.000588 0.001572 -0.000002 37 H 0.000027 0.384752 -0.002575 0.000040 0.000004 -0.000065 38 H -0.000403 -0.000035 0.000012 0.000041 0.000451 0.000000 39 H -0.037006 0.000411 -0.000028 0.004986 0.370153 -0.000000 40 H 0.004975 0.000000 -0.000000 -0.030091 -0.000135 -0.000000 41 H 0.003533 -0.000001 -0.000000 0.000312 -0.030877 -0.000000 42 H -0.000095 -0.000000 0.000001 -0.000126 -0.000009 -0.000000 43 H -0.000000 0.000001 0.002501 -0.000000 0.000000 -0.005593 44 H 0.000008 0.000000 -0.000000 0.000000 0.000017 0.000000 45 H 0.000000 0.000000 -0.000001 -0.000000 -0.000000 -0.010450 46 H 0.000001 0.000001 -0.000418 -0.000000 0.000000 -0.010975 47 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000164 48 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000158 19 20 21 22 23 24 1 S -0.000001 -0.000000 -0.000002 0.317196 -0.000000 0.003012 2 F -0.037529 -0.000030 0.000351 0.000000 0.002532 0.000000 3 F -0.037110 -0.040934 0.000000 0.000000 0.288525 -0.000000 4 O -0.000051 0.000961 -0.000222 -0.000013 -0.000016 0.000027 5 N -0.000057 0.000005 0.374919 -0.000001 0.000028 -0.000000 6 N 0.000000 0.000000 -0.000000 -0.108238 0.000000 -0.069319 7 N 0.000001 -0.000097 -0.107690 0.000000 0.000006 0.000000 8 N -0.000024 0.000027 0.500208 -0.000000 -0.000004 0.000000 9 N 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000012 10 C 0.005249 0.005946 -0.002558 0.000057 -0.000110 -0.000002 11 C 0.000048 -0.000077 -0.000007 0.002547 0.000001 -0.000064 12 C -0.000254 -0.000104 -0.036896 -0.000290 0.000010 0.000013 13 C -0.076661 -0.043627 0.003468 -0.000001 -0.026131 0.000000 14 C -0.000039 -0.000059 -0.000000 -0.000047 0.000017 -0.000007 15 C 0.000000 0.000002 -0.000008 -0.070699 0.000000 0.014506 16 C 0.442866 -0.031996 0.003210 0.000000 -0.005003 0.000000 17 C -0.034430 0.443584 -0.000146 -0.000000 -0.013890 -0.000000 18 C 0.000000 -0.000000 0.000000 0.495526 0.000000 0.347534 19 C 5.239430 -0.085334 0.000102 0.000000 0.454662 0.000000 20 C -0.085334 5.085815 0.000052 0.000000 0.503423 -0.000000 21 C 0.000102 0.000052 4.717825 0.000000 -0.000092 -0.000000 22 C 0.000000 0.000000 0.000000 5.471781 -0.000000 -0.076454 23 C 0.454662 0.503423 -0.000092 -0.000000 4.491189 0.000000 24 C 0.000000 -0.000000 -0.000000 -0.076454 0.000000 4.844795 25 C -0.000015 -0.000021 -0.124276 0.000000 -0.000005 0.000000 26 C 0.000000 -0.000000 0.000000 -0.019011 0.000000 0.541651 27 C -0.000000 0.000000 0.000000 0.011746 -0.000000 0.494802 28 C -0.000000 0.000000 0.000000 0.000100 -0.000000 -0.028328 29 C -0.000000 0.000000 0.000000 -0.000217 -0.000000 -0.032264 30 C 0.000000 -0.000000 -0.000000 0.000004 0.000000 -0.022254 31 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.001080 32 H 0.000061 0.000027 -0.000010 0.000091 -0.000022 0.000003 33 H 0.000003 0.000002 0.002203 0.000014 -0.000000 -0.000036 34 H 0.000301 0.000004 -0.002413 -0.000062 -0.000007 0.000000 35 H 0.000002 0.000003 -0.000000 0.000032 -0.000000 -0.000027 36 H -0.000133 -0.000039 0.000000 0.000002 -0.000003 -0.000000 37 H -0.000001 0.000002 0.000000 -0.000052 -0.000000 0.000001 38 H 0.000006 -0.000065 0.001234 0.000002 -0.000005 -0.000002 39 H 0.000144 -0.028418 -0.000001 0.000000 0.002846 -0.000000 40 H 0.362938 0.005223 0.000003 0.000000 -0.028893 -0.000000 41 H 0.005361 0.373132 0.000000 0.000000 -0.034643 -0.000000 42 H -0.000030 0.000008 0.392190 -0.000000 -0.000003 -0.000000 43 H -0.000000 -0.000000 -0.000000 0.362877 0.000000 -0.005514 44 H 0.000000 0.000001 0.006167 -0.000000 -0.000000 0.000000 45 H -0.000000 -0.000000 -0.000000 0.004649 0.000000 -0.035052 46 H 0.000000 -0.000000 -0.000000 0.000654 0.000000 -0.038283 47 H -0.000000 0.000000 -0.000000 0.000003 0.000000 0.002660 48 H -0.000000 0.000000 0.000000 0.000001 -0.000000 0.002822 25 26 27 28 29 30 1 S 0.000000 0.000255 0.000141 0.000002 0.000019 -0.000001 2 F -0.000001 0.000000 -0.000000 -0.000000 -0.000000 0.000000 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000224 0.000000 -0.000135 -0.000000 -0.000000 0.000000 5 N -0.109804 0.000000 0.000000 0.000000 0.000000 -0.000000 6 N -0.000000 0.004723 -0.007843 -0.000115 0.000810 -0.000013 7 N 0.449486 0.000000 -0.000000 -0.000000 0.000000 0.000000 8 N 0.455437 0.000000 -0.000000 -0.000000 -0.000000 0.000000 9 N 0.000000 -0.000088 -0.000087 -0.000095 -0.000052 -0.098321 10 C 0.000591 -0.000000 -0.000003 -0.000000 0.000000 0.000000 11 C 0.000008 0.000003 -0.000021 -0.000000 -0.000001 0.000000 12 C 0.009028 0.000000 0.000000 0.000000 -0.000000 -0.000000 13 C 0.000788 0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 C 0.000000 -0.000000 -0.000007 0.000000 -0.000000 0.000000 15 C 0.000000 -0.000084 -0.000125 0.000003 -0.000025 0.000001 16 C 0.000009 -0.000000 0.000000 0.000000 0.000000 -0.000000 17 C 0.000921 -0.000000 0.000000 0.000000 0.000000 -0.000000 18 C -0.000000 -0.047573 -0.041650 0.006523 0.007132 0.000546 19 C -0.000015 0.000000 -0.000000 -0.000000 -0.000000 0.000000 20 C -0.000021 -0.000000 0.000000 0.000000 0.000000 -0.000000 21 C -0.124276 0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000000 -0.019011 0.011746 0.000100 -0.000217 0.000004 23 C -0.000005 0.000000 -0.000000 -0.000000 -0.000000 0.000000 24 C 0.000000 0.541651 0.494802 -0.028328 -0.032264 -0.022254 25 C 4.696568 -0.000000 0.000000 0.000000 -0.000000 -0.000000 26 C -0.000000 4.961079 -0.062684 0.507934 -0.047750 -0.040895 27 C 0.000000 -0.062684 4.994969 -0.046819 0.482583 -0.037552 28 C 0.000000 0.507934 -0.046819 4.863058 -0.031413 0.536640 29 C -0.000000 -0.047750 0.482583 -0.031413 4.891200 0.531927 30 C -0.000000 -0.040895 -0.037552 0.536640 0.531927 4.912175 31 C 0.000000 0.005142 0.004795 -0.041087 -0.041263 0.242461 32 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000053 -0.000001 -0.000006 -0.000000 0.000000 0.000000 34 H -0.000284 0.000000 0.000000 0.000000 -0.000000 -0.000000 35 H -0.000000 -0.000000 -0.000012 -0.000000 0.000001 0.000000 36 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 37 H -0.000000 -0.000000 0.000001 0.000000 -0.000000 -0.000000 38 H -0.000456 -0.000000 0.000002 0.000000 0.000000 -0.000000 39 H 0.000035 -0.000000 0.000000 0.000000 -0.000000 -0.000000 40 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 42 H 0.005723 0.000000 0.000000 0.000000 0.000000 -0.000000 43 H 0.000000 0.002457 -0.000180 0.000064 0.000002 0.000001 44 H 0.404537 -0.000000 0.000000 -0.000000 -0.000000 0.000000 45 H -0.000000 0.372393 0.004730 -0.033397 0.000486 0.003450 46 H -0.000000 0.004559 0.375025 0.000426 -0.034187 0.003490 47 H 0.000000 -0.029227 0.000520 0.378746 0.003919 -0.038510 48 H 0.000000 0.000485 -0.029049 0.003974 0.379750 -0.039754 31 32 33 34 35 36 1 S -0.000000 -0.000837 -0.002076 0.001764 0.000236 -0.000172 2 F 0.000000 0.012801 0.000178 0.011269 -0.000002 0.000007 3 F 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 4 O -0.000000 0.003148 -0.000382 0.003521 0.007285 -0.000372 5 N -0.000000 0.000003 -0.035674 -0.033691 -0.000002 -0.000001 6 N -0.000000 0.003781 0.001883 0.000176 0.007422 0.000270 7 N -0.000000 0.000006 0.000356 0.004072 0.000001 0.000000 8 N -0.000000 -0.000000 -0.000201 0.000240 0.000000 -0.000000 9 N 0.882307 -0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C 0.000000 -0.034984 -0.037497 -0.027077 -0.007731 -0.007271 11 C 0.000000 0.383712 -0.008556 -0.002464 -0.032106 -0.032662 12 C 0.000000 -0.004743 0.378399 0.369002 0.000222 0.000073 13 C -0.000000 -0.009528 0.006081 -0.003922 -0.000381 0.008069 14 C -0.000000 -0.033041 -0.000152 -0.000060 0.392970 0.381303 15 C 0.000000 -0.037105 0.003286 0.000701 -0.009854 0.005929 16 C 0.000000 0.000235 0.000152 0.000617 -0.000026 0.000588 17 C -0.000000 0.000269 -0.000081 -0.000473 0.000411 0.001572 18 C -0.000002 -0.000108 0.001180 -0.000011 0.000036 -0.000002 19 C 0.000000 0.000061 0.000003 0.000301 0.000002 -0.000133 20 C -0.000000 0.000027 0.000002 0.000004 0.000003 -0.000039 21 C -0.000000 -0.000010 0.002203 -0.002413 -0.000000 0.000000 22 C -0.000000 0.000091 0.000014 -0.000062 0.000032 0.000002 23 C 0.000000 -0.000022 -0.000000 -0.000007 -0.000000 -0.000003 24 C 0.001080 0.000003 -0.000036 0.000000 -0.000027 -0.000000 25 C 0.000000 0.000000 0.000053 -0.000284 -0.000000 -0.000000 26 C 0.005142 -0.000000 -0.000001 0.000000 -0.000000 0.000000 27 C 0.004795 0.000000 -0.000006 0.000000 -0.000012 0.000000 28 C -0.041087 0.000000 -0.000000 0.000000 -0.000000 -0.000000 29 C -0.041263 0.000000 0.000000 -0.000000 0.000001 0.000000 30 C 0.242461 0.000000 0.000000 -0.000000 0.000000 -0.000000 31 C 4.686075 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000000 0.560419 0.000255 0.002114 0.004342 -0.002843 33 H -0.000000 0.000255 0.514643 -0.021020 0.000017 -0.000000 34 H -0.000000 0.002114 -0.021020 0.521209 -0.000002 -0.000001 35 H -0.000000 0.004342 0.000017 -0.000002 0.517361 -0.025287 36 H -0.000000 -0.002843 -0.000000 -0.000001 -0.025287 0.555650 37 H 0.000000 -0.004185 0.000000 -0.000008 -0.026441 -0.027038 38 H -0.000000 -0.000187 0.000472 0.000110 -0.000148 -0.000053 39 H 0.000000 -0.000019 -0.000020 -0.000038 0.000057 0.000008 40 H 0.000000 0.000004 -0.000000 -0.000001 0.000000 -0.000001 41 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000004 42 H 0.000000 -0.000007 -0.000075 0.001724 0.000000 0.000000 43 H 0.000000 -0.000003 -0.000007 0.000000 -0.000000 -0.000000 44 H 0.000000 -0.000000 -0.000003 0.000005 -0.000000 -0.000000 45 H -0.000203 0.000000 -0.000000 0.000000 0.000000 -0.000000 46 H -0.000177 0.000000 0.000032 -0.000000 0.000162 -0.000000 47 H -0.005343 -0.000000 0.000000 -0.000000 0.000000 0.000000 48 H -0.005558 -0.000000 -0.000000 0.000000 -0.000000 0.000000 37 38 39 40 41 42 1 S 0.000914 0.000012 0.000000 0.000000 0.000000 -0.000001 2 F -0.000000 0.000002 -0.000019 -0.000491 0.000001 0.001531 3 F 0.000000 0.000000 -0.000021 -0.001589 -0.000957 -0.000000 4 O 0.000198 0.286487 0.020526 0.000000 0.000004 0.000001 5 N 0.000001 -0.008434 0.000050 -0.000000 -0.000001 -0.043868 6 N -0.000253 0.000016 -0.000000 -0.000000 0.000000 -0.000000 7 N 0.000000 0.054727 0.000038 0.000000 -0.000001 0.002877 8 N 0.000000 0.000315 -0.000002 -0.000000 0.000001 -0.028760 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004786 -0.029481 -0.013148 -0.000082 -0.000094 0.000004 11 C -0.031368 0.006436 -0.000068 0.000002 0.000001 0.000009 12 C -0.000069 -0.008103 0.000563 0.000000 0.000001 0.001710 13 C 0.000027 -0.000403 -0.037006 0.004975 0.003533 -0.000095 14 C 0.384752 -0.000035 0.000411 0.000000 -0.000001 -0.000000 15 C -0.002575 0.000012 -0.000028 -0.000000 -0.000000 0.000001 16 C 0.000040 0.000041 0.004986 -0.030091 0.000312 -0.000126 17 C 0.000004 0.000451 0.370153 -0.000135 -0.030877 -0.000009 18 C -0.000065 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000006 0.000144 0.362938 0.005361 -0.000030 20 C 0.000002 -0.000065 -0.028418 0.005223 0.373132 0.000008 21 C 0.000000 0.001234 -0.000001 0.000003 0.000000 0.392190 22 C -0.000052 0.000002 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000005 0.002846 -0.028893 -0.034643 -0.000003 24 C 0.000001 -0.000002 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000456 0.000035 -0.000000 0.000000 0.005723 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 0.000002 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 30 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 32 H -0.004185 -0.000187 -0.000019 0.000004 0.000000 -0.000007 33 H 0.000000 0.000472 -0.000020 -0.000000 -0.000000 -0.000075 34 H -0.000008 0.000110 -0.000038 -0.000001 -0.000000 0.001724 35 H -0.026441 -0.000148 0.000057 0.000000 -0.000000 0.000000 36 H -0.027038 -0.000053 0.000008 -0.000001 -0.000004 0.000000 37 H 0.559432 0.000004 0.000008 0.000000 0.000000 0.000000 38 H 0.000004 0.348628 -0.000313 -0.000000 0.000001 -0.000020 39 H 0.000008 -0.000313 0.522050 0.000010 -0.004275 0.000000 40 H 0.000000 -0.000000 0.000010 0.515488 -0.000112 0.000018 41 H 0.000000 0.000001 -0.004275 -0.000112 0.527891 -0.000000 42 H 0.000000 -0.000020 0.000000 0.000018 -0.000000 0.481734 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000030 -0.000003 -0.000000 -0.000000 -0.000104 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000003 -0.000000 -0.000000 -0.000000 -0.000000 47 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.029958 0.000000 -0.000048 0.000116 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000005 0.000000 0.000590 -0.000000 -0.000000 5 N 0.000000 0.005106 0.000000 -0.000000 0.000000 0.000000 6 N 0.003966 -0.000000 0.000007 0.015926 0.000001 -0.000002 7 N 0.000000 -0.048743 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.040728 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000557 0.000529 10 C 0.000001 0.000006 -0.000000 0.000001 0.000000 -0.000000 11 C -0.000033 0.000000 0.000000 -0.000066 0.000000 0.000000 12 C 0.000000 -0.000138 0.000000 -0.000001 -0.000000 0.000000 13 C -0.000000 0.000008 0.000000 0.000001 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000001 -0.000000 -0.000000 15 C 0.002501 -0.000000 -0.000001 -0.000418 -0.000000 0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000017 -0.000000 0.000000 0.000000 0.000000 18 C -0.005593 0.000000 -0.010450 -0.010975 -0.000164 -0.000158 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.006167 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.362877 -0.000000 0.004649 0.000654 0.000003 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005514 0.000000 -0.035052 -0.038283 0.002660 0.002822 25 C 0.000000 0.404537 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002457 -0.000000 0.372393 0.004559 -0.029227 0.000485 27 C -0.000180 0.000000 0.004730 0.375025 0.000520 -0.029049 28 C 0.000064 -0.000000 -0.033397 0.000426 0.378746 0.003974 29 C 0.000002 -0.000000 0.000486 -0.034187 0.003919 0.379750 30 C 0.000001 0.000000 0.003450 0.003490 -0.038510 -0.039754 31 C 0.000000 0.000000 -0.000203 -0.000177 -0.005343 -0.005558 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000007 -0.000003 -0.000000 0.000032 0.000000 -0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000162 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 0.000000 0.000000 38 H 0.000000 -0.000030 -0.000000 0.000003 0.000000 0.000000 39 H 0.000000 -0.000003 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000104 -0.000000 -0.000000 0.000000 0.000000 43 H 0.477393 -0.000000 0.002232 -0.000009 -0.000001 0.000000 44 H -0.000000 0.506060 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002232 -0.000000 0.549832 -0.000133 -0.004313 0.000015 46 H -0.000009 -0.000000 -0.000133 0.516099 0.000014 -0.004097 47 H -0.000001 0.000000 -0.004313 0.000014 0.526426 -0.000134 48 H 0.000000 0.000000 0.000015 -0.004097 -0.000134 0.525465 Mulliken charges: 1 1 S 0.293139 2 F -0.304537 3 F -0.293988 4 O -0.571731 5 N -0.282631 6 N -0.450469 7 N -0.322908 8 N -0.493700 9 N -0.514399 10 C 0.219526 11 C -0.150432 12 C -0.119142 13 C -0.011374 14 C -0.380780 15 C 0.035722 16 C 0.338236 17 C -0.146403 18 C 0.257941 19 C -0.239505 20 C -0.187417 21 C 0.272389 22 C -0.392199 23 C 0.365591 24 C 0.054688 25 C 0.211453 26 C -0.153369 27 C -0.143143 28 C -0.116215 29 C -0.110659 30 C 0.046607 31 C 0.271773 32 H 0.156351 33 H 0.196578 34 H 0.174705 35 H 0.171460 36 H 0.142412 37 H 0.141886 38 H 0.348774 39 H 0.161493 40 H 0.172733 41 H 0.160726 42 H 0.185569 43 H 0.189803 44 H 0.167837 45 H 0.145802 46 H 0.171247 47 H 0.164847 48 H 0.165712 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.293139 2 F -0.304537 3 F -0.293988 4 O -0.222957 5 N -0.282631 6 N -0.450469 7 N -0.322908 8 N -0.493700 9 N -0.514399 10 C 0.219526 11 C 0.005919 12 C 0.252141 13 C -0.011374 14 C 0.074978 15 C 0.035722 16 C 0.338236 17 C 0.015090 18 C 0.257941 19 C -0.066772 20 C -0.026691 21 C 0.457958 22 C -0.202395 23 C 0.365591 24 C 0.054688 25 C 0.379290 26 C -0.007567 27 C 0.028104 28 C 0.048631 29 C 0.055053 30 C 0.046607 31 C 0.271773 Electronic spatial extent (au): = 17163.9770 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7474 Y= -2.8444 Z= 4.4774 Tot= 7.1187 Quadrupole moment (field-independent basis, Debye-Ang): XX= -245.0610 YY= -188.9339 ZZ= -166.8279 XY= -4.2796 XZ= 24.3446 YZ= -5.3057 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7868 YY= 11.3403 ZZ= 33.4464 XY= -4.2796 XZ= 24.3446 YZ= -5.3057 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -547.6493 YYY= 18.9734 ZZZ= -43.6113 XYY= 6.3379 XXY= -136.5570 XXZ= 208.5947 XZZ= -31.2359 YZZ= 16.2619 YYZ= -35.2123 XYZ= 22.0225 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24658.5140 YYYY= -2729.8521 ZZZZ= -1978.8941 XXXY= -544.1311 XXXZ= 1566.7395 YYYX= 380.5274 YYYZ= 95.6841 ZZZX= 56.5572 ZZZY= 173.5926 XXYY= -3797.8948 XXZZ= -3374.0372 YYZZ= -785.7864 XXYZ= 97.0715 YYXZ= 54.1569 ZZXY= -19.4607 N-N= 3.113445181193D+03 E-N=-1.042705605038D+04 KE= 1.781296767802D+03 IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Tue Jun 6 00:26:40 2023. Job cpu time: 1 days 17 hours 10 minutes 25.3 seconds. Elapsed time: 0 days 10 hours 18 minutes 24.1 seconds. File lengths (MBytes): RWF= 302 Int= 0 D2E= 0 Chk= 29 Scr= 1